Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6632. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\TRANS RED opt.chk Default route: MaxDisk=10GB --------------------------------- # opt freq ram1 geom=connectivity --------------------------------- 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=700000,71=1,116=1/1,2,3; 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=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38272 1.41451 0.51243 H -0.08874 1.04742 1.50765 H -0.27043 2.49837 0.37032 C -1.2544 0.69962 -0.28673 H -1.84177 1.22405 -1.05745 C -1.25546 -0.69781 -0.28679 H -1.84354 -1.22129 -1.05761 C -0.38487 -1.41403 0.51236 H -0.09056 -1.0474 1.50766 H -0.27412 -2.49804 0.37027 C 1.45532 -0.69247 -0.25204 H 1.99972 -1.24279 0.52979 H 1.29974 -1.24232 -1.19154 C 1.45652 0.69045 -0.25212 H 1.30159 1.24052 -1.19158 H 2.00176 1.23991 0.52972 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3819 estimate D2E/DX2 ! ! R4 R(1,14) 2.1193 estimate D2E/DX2 ! ! R5 R(4,5) 1.1018 estimate D2E/DX2 ! ! R6 R(4,6) 1.3974 estimate D2E/DX2 ! ! R7 R(6,7) 1.1018 estimate D2E/DX2 ! ! R8 R(6,8) 1.3819 estimate D2E/DX2 ! ! R9 R(8,9) 1.1008 estimate D2E/DX2 ! ! R10 R(8,10) 1.0989 estimate D2E/DX2 ! ! R11 R(8,11) 2.1193 estimate D2E/DX2 ! ! R12 R(11,12) 1.1002 estimate D2E/DX2 ! ! R13 R(11,13) 1.0996 estimate D2E/DX2 ! ! R14 R(11,14) 1.3829 estimate D2E/DX2 ! ! R15 R(14,15) 1.0996 estimate D2E/DX2 ! ! R16 R(14,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7445 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.2531 estimate D2E/DX2 ! ! A3 A(2,1,14) 88.8797 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.9952 estimate D2E/DX2 ! ! A5 A(3,1,14) 101.6327 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.3261 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.6413 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.1875 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3935 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.3937 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.1848 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.6431 estimate D2E/DX2 ! ! A13 A(6,8,9) 121.2468 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.0002 estimate D2E/DX2 ! ! A15 A(6,8,11) 99.3223 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.7425 estimate D2E/DX2 ! ! A17 A(9,8,11) 88.8864 estimate D2E/DX2 ! ! A18 A(10,8,11) 101.6375 estimate D2E/DX2 ! ! A19 A(8,11,12) 90.1742 estimate D2E/DX2 ! ! A20 A(8,11,13) 90.8631 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.953 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.279 estimate D2E/DX2 ! ! A23 A(12,11,14) 119.9871 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0065 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.9301 estimate D2E/DX2 ! ! A26 A(1,14,15) 90.861 estimate D2E/DX2 ! ! A27 A(1,14,16) 90.178 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.0109 estimate D2E/DX2 ! ! A29 A(11,14,16) 119.9868 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.2849 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 155.6544 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.6094 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.6456 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 169.0906 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -109.9589 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 59.7773 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 69.6638 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -167.82 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -52.529 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -175.2864 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -52.7702 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 62.5208 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -51.8469 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 70.6693 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -174.0397 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -169.8547 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.002 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.006 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 169.8628 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 34.6182 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -169.0914 estimate D2E/DX2 ! ! D22 D(4,6,8,11) -59.7729 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -155.6498 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.6406 estimate D2E/DX2 ! ! D25 D(7,6,8,11) 109.9591 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 174.0393 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -70.6755 estimate D2E/DX2 ! ! D28 D(6,8,11,14) 51.8425 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 52.5341 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 167.8192 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -69.6627 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -62.5156 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 52.7696 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 175.2876 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.003 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -103.17 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 102.3039 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -102.3086 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 154.5184 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0077 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 103.192 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.019 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -154.5072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100747 0.000000 3 H 1.098889 1.852514 0.000000 4 C 1.381862 2.167837 2.152996 0.000000 5 H 2.151660 3.111925 2.476191 1.101840 0.000000 6 C 2.421225 2.761714 3.408466 1.397435 2.152034 7 H 3.398009 3.847977 4.283632 2.152033 2.445339 8 C 2.828544 2.671522 3.916652 2.421188 3.397993 9 H 2.671485 2.094816 3.728053 2.761599 3.847861 10 H 3.916642 3.728042 4.996414 3.408466 4.283677 11 C 2.898655 2.916820 3.680628 3.046590 3.897768 12 H 3.568979 3.250069 4.378964 3.876722 4.833399 13 H 3.576722 3.802154 4.347134 3.333682 3.996257 14 C 2.119341 2.368972 2.576501 2.711151 3.436862 15 H 2.402252 3.042387 2.548122 2.764845 3.146262 16 H 2.390934 2.315947 2.602308 3.400160 4.158383 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381856 2.151670 0.000000 9 H 2.167773 3.111883 1.100756 0.000000 10 H 2.153036 2.476291 1.098879 1.852494 0.000000 11 C 2.711004 3.436725 2.119257 2.369017 2.576493 12 H 3.399997 4.158241 2.390796 2.315962 2.602204 13 H 2.764792 3.146201 2.402219 3.042463 2.548158 14 C 3.046844 3.897939 2.898958 2.917252 3.680888 15 H 3.333800 3.996278 3.576893 3.802434 4.347303 16 H 3.876974 4.833577 3.569275 3.250530 4.379196 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099635 1.858208 0.000000 14 C 1.382921 2.154963 2.154686 0.000000 15 H 2.154722 3.101183 2.482839 1.099622 0.000000 16 H 2.154957 2.482702 3.101131 1.100213 1.858255 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 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761413 3.8586548 2.4543380 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 142.2005256882 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(RAM1) = 0.111654670020 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.36477 -1.17079 -1.10553 -0.89142 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169125 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890065 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897620 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878545 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890074 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895384 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892005 0.000000 0.000000 0.000000 14 C 0.000000 4.212157 0.000000 0.000000 15 H 0.000000 0.000000 0.891988 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken charges: 1 1 C -0.169125 2 H 0.109935 3 H 0.102380 4 C -0.165131 5 H 0.121455 6 C -0.165118 7 H 0.121457 8 C -0.169105 9 H 0.109926 10 H 0.102385 11 C -0.212149 12 H 0.104616 13 H 0.107995 14 C -0.212157 15 H 0.108012 16 H 0.104625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043190 4 C -0.043675 6 C -0.043661 8 C 0.043205 11 C 0.000461 14 C 0.000480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0005 Z= 0.1267 Tot= 0.5605 N-N= 1.422005256882D+02 E-N=-2.403686098421D+02 KE=-2.140092697308D+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 0.000007182 0.000009057 -0.000026980 2 1 0.000002703 -0.000007427 0.000002451 3 1 -0.000001542 0.000001498 0.000006705 4 6 -0.000008748 0.000049079 0.000008892 5 1 -0.000004983 0.000000878 -0.000003162 6 6 -0.000006370 -0.000039688 -0.000000014 7 1 -0.000007880 -0.000002511 -0.000003204 8 6 0.000006633 0.000002564 -0.000006630 9 1 0.000009850 0.000005211 -0.000000078 10 1 -0.000000803 -0.000005163 -0.000000856 11 6 0.000031084 0.000003064 -0.000001790 12 1 -0.000001221 -0.000004738 0.000002027 13 1 -0.000007919 -0.000004450 0.000001941 14 6 -0.000018036 -0.000021680 0.000026093 15 1 0.000002314 0.000005053 -0.000002503 16 1 -0.000002262 0.000009254 -0.000002890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049079 RMS 0.000013091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042772 RMS 0.000007657 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 --- 0.00924 0.01460 0.02243 0.02317 0.02505 Eigenvalues --- 0.04021 0.04590 0.04800 0.05059 0.05420 Eigenvalues --- 0.05518 0.06218 0.06928 0.06982 0.07627 Eigenvalues --- 0.07966 0.08065 0.08394 0.08594 0.08840 Eigenvalues --- 0.08986 0.10025 0.11261 0.15698 0.15827 Eigenvalues --- 0.19862 0.20040 0.20974 0.33480 0.33480 Eigenvalues --- 0.33599 0.33600 0.33658 0.33659 0.33723 Eigenvalues --- 0.33724 0.33805 0.33806 0.42232 0.44879 Eigenvalues --- 0.47345 0.48701 RFO step: Lambda=-2.86141196D-08 EMin= 9.24474315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008624 RMS(Int)= 0.00000000 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 2.08011 0.00001 0.00000 0.00002 0.00002 2.08013 R2 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 4.00497 0.00000 0.00000 -0.00002 -0.00002 4.00495 R5 2.08217 0.00001 0.00000 0.00002 0.00002 2.08219 R6 2.64077 0.00004 0.00000 0.00010 0.00010 2.64087 R7 2.08217 0.00001 0.00000 0.00002 0.00002 2.08219 R8 2.61133 0.00001 0.00000 0.00004 0.00004 2.61137 R9 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R10 2.07658 0.00001 0.00000 0.00002 0.00002 2.07660 R11 4.00482 0.00000 0.00000 -0.00004 -0.00004 4.00477 R12 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R13 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.61334 0.00000 0.00000 0.00000 0.00000 2.61334 R15 2.07798 0.00000 0.00000 0.00001 0.00001 2.07800 R16 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00267 0.00000 0.00000 -0.00001 -0.00001 2.00266 A2 2.11627 0.00000 0.00000 -0.00008 -0.00008 2.11619 A3 1.55124 -0.00002 0.00000 -0.00009 -0.00009 1.55115 A4 2.09431 0.00000 0.00000 0.00006 0.00006 2.09437 A5 1.77382 0.00000 0.00000 0.00006 0.00006 1.77389 A6 1.73357 0.00002 0.00000 0.00009 0.00009 1.73366 A7 2.08813 0.00001 0.00000 0.00004 0.00004 2.08817 A8 2.11512 -0.00001 0.00000 -0.00004 -0.00004 2.11508 A9 2.06636 0.00000 0.00000 0.00001 0.00001 2.06636 A10 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A11 2.11507 -0.00001 0.00000 0.00000 0.00000 2.11508 A12 2.08817 0.00000 0.00000 0.00001 0.00001 2.08818 A13 2.11616 0.00000 0.00000 0.00000 0.00000 2.11615 A14 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A15 1.73350 0.00002 0.00000 0.00013 0.00013 1.73363 A16 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A17 1.55136 -0.00002 0.00000 -0.00014 -0.00014 1.55123 A18 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A19 1.57384 0.00000 0.00000 -0.00001 -0.00001 1.57383 A20 1.58586 0.00000 0.00000 -0.00006 -0.00006 1.58580 A21 1.91904 -0.00001 0.00000 -0.00008 -0.00008 1.91896 A22 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.09417 0.00000 0.00000 0.00004 0.00004 2.09421 A24 2.09451 0.00000 0.00000 0.00003 0.00003 2.09454 A25 1.91864 0.00002 0.00000 0.00009 0.00009 1.91874 A26 1.58582 -0.00001 0.00000 -0.00002 -0.00002 1.58580 A27 1.57390 -0.00001 0.00000 -0.00004 -0.00004 1.57386 A28 2.09459 0.00000 0.00000 -0.00002 -0.00002 2.09457 A29 2.09416 0.00000 0.00000 0.00005 0.00005 2.09422 A30 2.01210 0.00000 0.00000 -0.00006 -0.00006 2.01204 D1 2.71668 0.00000 0.00000 -0.00007 -0.00007 2.71661 D2 -0.60405 0.00000 0.00000 -0.00006 -0.00006 -0.60411 D3 -0.01127 0.00000 0.00000 0.00003 0.00003 -0.01124 D4 2.95119 0.00000 0.00000 0.00003 0.00003 2.95122 D5 -1.91914 -0.00001 0.00000 -0.00013 -0.00013 -1.91927 D6 1.04331 -0.00001 0.00000 -0.00013 -0.00013 1.04319 D7 1.21586 0.00000 0.00000 -0.00005 -0.00005 1.21582 D8 -2.92901 0.00000 0.00000 -0.00005 -0.00005 -2.92906 D9 -0.91680 -0.00001 0.00000 -0.00011 -0.00011 -0.91692 D10 -3.05932 0.00000 0.00000 -0.00007 -0.00007 -3.05940 D11 -0.92101 0.00000 0.00000 -0.00008 -0.00008 -0.92109 D12 1.09119 -0.00001 0.00000 -0.00014 -0.00014 1.09106 D13 -0.90490 0.00000 0.00000 0.00004 0.00004 -0.90486 D14 1.23341 0.00000 0.00000 0.00004 0.00004 1.23345 D15 -3.03757 0.00000 0.00000 -0.00002 -0.00002 -3.03759 D16 -2.96452 0.00000 0.00000 -0.00007 -0.00007 -2.96460 D17 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D18 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00004 D19 2.96466 -0.00001 0.00000 0.00001 0.00001 2.96468 D20 0.60420 0.00000 0.00000 -0.00003 -0.00003 0.60417 D21 -2.95120 0.00000 0.00000 -0.00005 -0.00005 -2.95125 D22 -1.04323 0.00001 0.00000 0.00005 0.00005 -1.04319 D23 -2.71660 0.00000 0.00000 0.00004 0.00004 -2.71656 D24 0.01118 0.00000 0.00000 0.00003 0.00003 0.01121 D25 1.91915 0.00001 0.00000 0.00013 0.00013 1.91927 D26 3.03756 0.00000 0.00000 -0.00003 -0.00003 3.03753 D27 -1.23352 0.00000 0.00000 -0.00004 -0.00004 -1.23356 D28 0.90482 0.00000 0.00000 -0.00005 -0.00005 0.90477 D29 0.91689 0.00000 0.00000 -0.00001 -0.00001 0.91688 D30 2.92900 0.00000 0.00000 -0.00002 -0.00002 2.92898 D31 -1.21584 0.00000 0.00000 -0.00003 -0.00003 -1.21588 D32 -1.09110 0.00000 0.00000 0.00001 0.00001 -1.09109 D33 0.92100 0.00000 0.00000 0.00001 0.00001 0.92101 D34 3.05935 0.00000 0.00000 -0.00001 -0.00001 3.05934 D35 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D36 -1.80066 0.00000 0.00000 -0.00004 -0.00004 -1.80069 D37 1.78554 0.00000 0.00000 0.00004 0.00004 1.78558 D38 -1.78562 0.00000 0.00000 0.00004 0.00004 -1.78558 D39 2.69686 0.00000 0.00000 0.00001 0.00001 2.69687 D40 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D41 1.80104 -0.00001 0.00000 -0.00012 -0.00012 1.80092 D42 0.00033 -0.00001 0.00000 -0.00015 -0.00015 0.00018 D43 -2.69666 0.00000 0.00000 -0.00008 -0.00008 -2.69673 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.430724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2531 -DE/DX = 0.0 ! ! A3 A(2,1,14) 88.8797 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9952 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.6327 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.3261 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6413 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1875 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3935 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3937 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1848 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6431 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2468 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0002 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3223 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7425 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8864 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6375 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1742 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8631 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.953 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.279 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9871 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0065 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.9301 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.861 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.178 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0109 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9868 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2849 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6544 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6094 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0906 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9589 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.7773 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.6638 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.82 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.529 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2864 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7702 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5208 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -51.8469 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.6693 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.0397 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8547 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.002 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.006 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8628 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.6182 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.0914 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.7729 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6498 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6406 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9591 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0393 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.6755 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8425 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5341 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.8192 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6627 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.5156 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.7696 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2876 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.17 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3039 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.3086 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5184 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0077 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.192 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.019 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100747 0.000000 3 H 1.098889 1.852514 0.000000 4 C 1.381862 2.167837 2.152996 0.000000 5 H 2.151660 3.111925 2.476191 1.101840 0.000000 6 C 2.421225 2.761714 3.408466 1.397435 2.152034 7 H 3.398009 3.847977 4.283632 2.152033 2.445339 8 C 2.828544 2.671522 3.916652 2.421188 3.397993 9 H 2.671485 2.094816 3.728053 2.761599 3.847861 10 H 3.916642 3.728042 4.996414 3.408466 4.283677 11 C 2.898655 2.916820 3.680628 3.046590 3.897768 12 H 3.568979 3.250069 4.378964 3.876722 4.833399 13 H 3.576722 3.802154 4.347134 3.333682 3.996257 14 C 2.119341 2.368972 2.576501 2.711151 3.436862 15 H 2.402252 3.042387 2.548122 2.764845 3.146262 16 H 2.390934 2.315947 2.602308 3.400160 4.158383 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381856 2.151670 0.000000 9 H 2.167773 3.111883 1.100756 0.000000 10 H 2.153036 2.476291 1.098879 1.852494 0.000000 11 C 2.711004 3.436725 2.119257 2.369017 2.576493 12 H 3.399997 4.158241 2.390796 2.315962 2.602204 13 H 2.764792 3.146201 2.402219 3.042463 2.548158 14 C 3.046844 3.897939 2.898958 2.917252 3.680888 15 H 3.333800 3.996278 3.576893 3.802434 4.347303 16 H 3.876974 4.833577 3.569275 3.250530 4.379196 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099635 1.858208 0.000000 14 C 1.382921 2.154963 2.154686 0.000000 15 H 2.154722 3.101183 2.482839 1.099622 0.000000 16 H 2.154957 2.482702 3.101131 1.100213 1.858255 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 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761413 3.8586548 2.4543380 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RAM1|ZDO|C6H10|OC113|07-Mar-2016|0 ||# opt freq ram1 geom=connectivity||Title Card Required||0,1|C,-0.382 723,1.414511,0.512434|H,-0.08874,1.047417,1.507652|H,-0.270431,2.49837 ,0.370316|C,-1.254398,0.699622,-0.286727|H,-1.841774,1.224051,-1.05745 |C,-1.255455,-0.697813,-0.286788|H,-1.843539,-1.221287,-1.057614|C,-0. 38487,-1.414032,0.51236|H,-0.090558,-1.047398,1.507661|H,-0.274122,-2. 498043,0.370266|C,1.455321,-0.692473,-0.252035|H,1.999722,-1.242793,0. 529791|H,1.29974,-1.242319,-1.191535|C,1.456517,0.690447,-0.252115|H,1 .301585,1.240519,-1.191575|H,2.001764,1.239908,0.529721||Version=EM64W -G09RevD.01|State=1-A|HF=0.1116547|RMSD=5.398e-009|RMSF=1.309e-005|Dip ole=0.2148226,-0.0001831,0.0498394|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 15:51:24 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\TRANS RED opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.382723,1.414511,0.512434 H,0,-0.08874,1.047417,1.507652 H,0,-0.270431,2.49837,0.370316 C,0,-1.254398,0.699622,-0.286727 H,0,-1.841774,1.224051,-1.05745 C,0,-1.255455,-0.697813,-0.286788 H,0,-1.843539,-1.221287,-1.057614 C,0,-0.38487,-1.414032,0.51236 H,0,-0.090558,-1.047398,1.507661 H,0,-0.274122,-2.498043,0.370266 C,0,1.455321,-0.692473,-0.252035 H,0,1.999722,-1.242793,0.529791 H,0,1.29974,-1.242319,-1.191535 C,0,1.456517,0.690447,-0.252115 H,0,1.301585,1.240519,-1.191575 H,0,2.001764,1.239908,0.529721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7445 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2531 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.8797 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9952 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.6327 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.3261 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.6413 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1875 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3935 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3937 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1848 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6431 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2468 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0002 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.3223 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7425 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8864 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6375 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.1742 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.8631 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.953 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.279 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9871 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0065 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.9301 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.861 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.178 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0109 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9868 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2849 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6544 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.6094 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6456 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0906 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9589 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.7773 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.6638 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.82 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -52.529 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -175.2864 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -52.7702 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.5208 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -51.8469 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.6693 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.0397 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.8547 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.002 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.006 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.8628 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 34.6182 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -169.0914 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -59.7729 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -155.6498 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6406 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9591 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 174.0393 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.6755 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 51.8425 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.5341 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.8192 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6627 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -62.5156 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.7696 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.2876 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.003 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -103.17 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.3039 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.3086 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5184 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0077 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 103.192 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.019 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100747 0.000000 3 H 1.098889 1.852514 0.000000 4 C 1.381862 2.167837 2.152996 0.000000 5 H 2.151660 3.111925 2.476191 1.101840 0.000000 6 C 2.421225 2.761714 3.408466 1.397435 2.152034 7 H 3.398009 3.847977 4.283632 2.152033 2.445339 8 C 2.828544 2.671522 3.916652 2.421188 3.397993 9 H 2.671485 2.094816 3.728053 2.761599 3.847861 10 H 3.916642 3.728042 4.996414 3.408466 4.283677 11 C 2.898655 2.916820 3.680628 3.046590 3.897768 12 H 3.568979 3.250069 4.378964 3.876722 4.833399 13 H 3.576722 3.802154 4.347134 3.333682 3.996257 14 C 2.119341 2.368972 2.576501 2.711151 3.436862 15 H 2.402252 3.042387 2.548122 2.764845 3.146262 16 H 2.390934 2.315947 2.602308 3.400160 4.158383 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381856 2.151670 0.000000 9 H 2.167773 3.111883 1.100756 0.000000 10 H 2.153036 2.476291 1.098879 1.852494 0.000000 11 C 2.711004 3.436725 2.119257 2.369017 2.576493 12 H 3.399997 4.158241 2.390796 2.315962 2.602204 13 H 2.764792 3.146201 2.402219 3.042463 2.548158 14 C 3.046844 3.897939 2.898958 2.917252 3.680888 15 H 3.333800 3.996278 3.576893 3.802434 4.347303 16 H 3.876974 4.833577 3.569275 3.250530 4.379196 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099635 1.858208 0.000000 14 C 1.382921 2.154963 2.154686 0.000000 15 H 2.154722 3.101183 2.482839 1.099622 0.000000 16 H 2.154957 2.482702 3.101131 1.100213 1.858255 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 -0.382723 1.414511 0.512434 2 1 0 -0.088740 1.047417 1.507652 3 1 0 -0.270431 2.498370 0.370316 4 6 0 -1.254398 0.699622 -0.286727 5 1 0 -1.841774 1.224051 -1.057450 6 6 0 -1.255455 -0.697813 -0.286788 7 1 0 -1.843539 -1.221287 -1.057614 8 6 0 -0.384870 -1.414032 0.512360 9 1 0 -0.090558 -1.047398 1.507661 10 1 0 -0.274122 -2.498043 0.370266 11 6 0 1.455321 -0.692473 -0.252035 12 1 0 1.999722 -1.242793 0.529791 13 1 0 1.299740 -1.242319 -1.191535 14 6 0 1.456517 0.690447 -0.252115 15 1 0 1.301585 1.240519 -1.191575 16 1 0 2.001764 1.239908 0.529721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761413 3.8586548 2.4543380 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 142.2005256882 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\TRANS RED opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RAM1) = 0.111654670020 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.38D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.30D-09 Max=3.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36477 -1.17079 -1.10553 -0.89142 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169125 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890065 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897620 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878545 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890074 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212149 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895384 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892005 0.000000 0.000000 0.000000 14 C 0.000000 4.212157 0.000000 0.000000 15 H 0.000000 0.000000 0.891988 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken charges: 1 1 C -0.169125 2 H 0.109935 3 H 0.102380 4 C -0.165131 5 H 0.121455 6 C -0.165118 7 H 0.121457 8 C -0.169105 9 H 0.109926 10 H 0.102385 11 C -0.212149 12 H 0.104616 13 H 0.107995 14 C -0.212157 15 H 0.108012 16 H 0.104625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043190 4 C -0.043675 6 C -0.043661 8 C 0.043205 11 C 0.000461 14 C 0.000480 APT charges: 1 1 C -0.032767 2 H 0.044909 3 H 0.067327 4 C -0.168974 5 H 0.101511 6 C -0.168962 7 H 0.101517 8 C -0.032768 9 H 0.044903 10 H 0.067337 11 C -0.129072 12 H 0.064612 13 H 0.052411 14 C -0.129106 15 H 0.052447 16 H 0.064636 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079469 4 C -0.067462 6 C -0.067445 8 C 0.079473 11 C -0.012049 14 C -0.012023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0005 Z= 0.1267 Tot= 0.5605 N-N= 1.422005256882D+02 E-N=-2.403686098440D+02 KE=-2.140092697285D+01 Exact polarizability: 66.752 0.009 74.362 8.392 -0.006 41.034 Approx polarizability: 55.336 0.010 63.270 7.300 -0.006 28.369 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 --- -956.1438 -3.1575 -2.7684 -0.0941 -0.0032 0.0159 Low frequencies --- 1.4184 147.2316 246.6487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3297195 1.4068132 1.2370540 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 -- -956.1438 147.2316 246.6487 Red. masses -- 6.2268 1.9526 4.8569 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6311 0.2695 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 3 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 5 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 14 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.4041 389.5927 422.0477 Red. masses -- 2.8223 2.8255 2.0639 Frc consts -- 0.1234 0.2527 0.2166 IR Inten -- 0.4658 0.0429 2.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 3 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 4 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.01 0.35 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 15 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9990 629.6012 685.4075 Red. masses -- 3.5568 2.0821 1.0989 Frc consts -- 0.5366 0.4863 0.3042 IR Inten -- 0.8502 0.5532 1.2997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 -0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 3 1 -0.15 0.01 0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 0.01 0.00 0.02 5 1 0.25 -0.07 -0.25 0.24 -0.03 0.06 0.03 0.00 0.00 6 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 -0.06 0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 0.03 0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 13 1 -0.24 0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 6 0.26 0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 0.24 0.03 -0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4056 816.6758 876.3323 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3585 0.4921 0.4628 IR Inten -- 20.2541 0.3670 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 2 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 3 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 4 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 5 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1373 923.1691 938.4287 Red. masses -- 1.2154 1.1518 1.0717 Frc consts -- 0.6010 0.5783 0.5561 IR Inten -- 2.3049 29.2097 0.9539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 2 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 3 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 4 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 5 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3240 992.4837 1046.3318 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6418 2.4822 1.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 3 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 4 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.04 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 9 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 10 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4846 1100.5739 1101.0725 Red. masses -- 1.5750 1.2072 1.3600 Frc consts -- 1.0995 0.8616 0.9715 IR Inten -- 0.1022 35.1900 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 2 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.23 -0.18 -0.14 3 1 0.21 0.11 0.36 0.28 -0.04 -0.12 0.37 0.00 0.02 4 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 5 1 0.01 -0.21 -0.02 -0.01 0.04 0.01 0.00 -0.14 -0.04 6 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 7 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 8 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.06 0.06 -0.03 9 1 0.37 -0.22 0.02 0.33 0.04 -0.10 -0.26 -0.19 0.15 10 1 -0.21 0.11 -0.36 0.25 0.04 -0.12 -0.39 0.00 -0.01 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.30 0.09 -0.15 -0.29 -0.10 0.14 13 1 0.20 0.01 -0.04 0.34 0.10 -0.11 -0.32 -0.04 0.08 14 6 0.04 -0.01 -0.01 -0.05 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.36 -0.11 -0.11 0.29 -0.04 -0.07 16 1 -0.12 0.04 0.06 0.32 -0.09 -0.16 0.26 -0.09 -0.13 22 23 24 A A A Frequencies -- 1170.6380 1208.3269 1268.0136 Red. masses -- 1.4780 1.1966 1.1692 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0811 0.2404 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 3 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.12 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6878 1370.8569 1393.0654 Red. masses -- 1.1964 1.2487 1.1026 Frc consts -- 1.2918 1.3826 1.2607 IR Inten -- 0.0218 0.4075 0.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 2 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 3 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 4 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 5 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 6 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.10 14 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.10 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5844 1484.1056 1540.6228 Red. masses -- 1.1157 1.8389 3.7968 Frc consts -- 1.2803 2.3863 5.3096 IR Inten -- 0.2937 0.9709 3.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 2 1 0.08 0.18 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 3 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 4 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 5 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.06 6 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 7 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.06 8 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 9 1 -0.08 0.18 -0.04 0.02 -0.42 0.07 -0.19 -0.02 0.08 10 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7276 1720.5143 3144.7088 Red. masses -- 6.6528 8.8693 1.0978 Frc consts -- 11.1915 15.4688 6.3966 IR Inten -- 3.8907 0.0616 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 3 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 4 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2723 3150.7287 3174.2404 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3915 6.3836 6.5811 IR Inten -- 3.0251 0.7790 7.6552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 3 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 4 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.04 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.16 0.18 0.53 -0.14 -0.15 -0.45 0.00 0.00 -0.02 10 1 -0.04 0.31 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.03 -0.08 0.08 -0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6444 3183.5098 3187.2565 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4433 6.4837 6.2888 IR Inten -- 12.4029 42.1966 18.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 2 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 3 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 4 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 0.00 0.01 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9338 3197.8963 3198.5869 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3321 IR Inten -- 2.1085 4.4450 40.7576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 2 1 0.07 -0.11 0.26 0.08 -0.13 0.29 -0.06 0.09 -0.21 3 1 0.05 0.46 -0.07 0.07 0.61 -0.09 -0.04 -0.36 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.07 -0.10 -0.25 0.08 0.12 0.29 0.06 0.09 0.22 10 1 -0.05 0.45 0.07 0.06 -0.60 -0.09 0.04 -0.38 -0.05 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 0.04 -0.03 0.05 0.18 -0.18 0.27 13 1 -0.05 -0.17 -0.29 -0.01 -0.02 -0.04 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 0.29 -0.01 0.03 -0.06 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 0.05 0.04 0.06 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.40470 467.71253 735.32710 X 0.99964 0.00031 0.02694 Y -0.00031 1.00000 -0.00002 Z -0.02694 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18519 0.11779 Rotational constants (GHZ): 4.37614 3.85865 2.45434 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.9 (Joules/Mol) 88.86829 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.83 354.87 391.93 560.54 607.23 (Kelvin) 728.02 905.85 986.15 1049.45 1175.01 1260.85 1318.12 1328.23 1350.19 1416.22 1427.96 1505.44 1566.08 1583.48 1584.20 1684.28 1738.51 1824.39 1947.65 1972.35 2004.31 2007.93 2135.29 2216.61 2431.14 2475.43 4524.53 4531.09 4533.19 4567.02 4567.60 4580.35 4585.75 4598.23 4601.05 4602.05 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207936D-51 -51.682071 -119.002367 Total V=0 0.287580D+14 13.458759 30.989939 Vib (Bot) 0.527708D-64 -64.277607 -148.004659 Vib (Bot) 1 0.137830D+01 0.139344 0.320853 Vib (Bot) 2 0.792544D+00 -0.100977 -0.232507 Vib (Bot) 3 0.708594D+00 -0.149603 -0.344473 Vib (Bot) 4 0.460952D+00 -0.336344 -0.774462 Vib (Bot) 5 0.415390D+00 -0.381544 -0.878538 Vib (Bot) 6 0.323076D+00 -0.490696 -1.129868 Vib (V=0) 0.729834D+01 0.863224 1.987647 Vib (V=0) 1 0.196619D+01 0.293626 0.676098 Vib (V=0) 2 0.143708D+01 0.157482 0.362616 Vib (V=0) 3 0.136724D+01 0.135845 0.312794 Vib (V=0) 4 0.118006D+01 0.071903 0.165562 Vib (V=0) 5 0.115004D+01 0.060712 0.139794 Vib (V=0) 6 0.109530D+01 0.039532 0.091025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134815D+06 5.129738 11.811658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007182 0.000009057 -0.000026981 2 1 0.000002703 -0.000007427 0.000002451 3 1 -0.000001542 0.000001498 0.000006705 4 6 -0.000008748 0.000049078 0.000008893 5 1 -0.000004983 0.000000879 -0.000003162 6 6 -0.000006370 -0.000039688 -0.000000014 7 1 -0.000007880 -0.000002511 -0.000003204 8 6 0.000006633 0.000002564 -0.000006631 9 1 0.000009850 0.000005211 -0.000000078 10 1 -0.000000803 -0.000005163 -0.000000856 11 6 0.000031082 0.000003063 -0.000001790 12 1 -0.000001222 -0.000004739 0.000002027 13 1 -0.000007918 -0.000004450 0.000001941 14 6 -0.000018035 -0.000021679 0.000026093 15 1 0.000002314 0.000005053 -0.000002503 16 1 -0.000002262 0.000009254 -0.000002889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049078 RMS 0.000013091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042772 RMS 0.000007657 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 --- -0.09592 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04857 0.05281 0.05369 0.05526 0.06488 Eigenvalues --- 0.06679 0.06758 0.08095 0.10012 0.11567 Eigenvalues --- 0.11661 0.13408 0.15901 0.34583 0.34607 Eigenvalues --- 0.34659 0.34682 0.35459 0.36051 0.36506 Eigenvalues --- 0.36921 0.37148 0.37439 0.46861 0.60909 Eigenvalues --- 0.61217 0.72715 Eigenvalue 1 is -9.59D-02 should be greater than 0.000000 Eigenvector: R11 R4 D43 D39 R14 1 0.57806 0.57795 -0.17505 0.17505 -0.15642 D20 D2 D23 D1 R6 1 -0.15251 0.15250 -0.14057 0.14056 0.13469 Angle between quadratic step and forces= 47.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017902 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00001 0.00000 0.00004 0.00004 2.08014 R2 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.61134 0.00000 0.00000 -0.00002 -0.00002 2.61132 R4 4.00497 0.00000 0.00000 -0.00008 -0.00008 4.00489 R5 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R6 2.64077 0.00004 0.00000 0.00009 0.00009 2.64086 R7 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R8 2.61133 0.00001 0.00000 0.00000 0.00000 2.61132 R9 2.08013 0.00000 0.00000 0.00002 0.00002 2.08014 R10 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R11 4.00482 0.00000 0.00000 0.00008 0.00008 4.00489 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61334 0.00000 0.00000 -0.00003 -0.00003 2.61331 R15 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 A1 2.00267 0.00000 0.00000 -0.00002 -0.00002 2.00265 A2 2.11627 0.00000 0.00000 -0.00011 -0.00011 2.11615 A3 1.55124 -0.00002 0.00000 -0.00018 -0.00018 1.55106 A4 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A5 1.77382 0.00000 0.00000 0.00009 0.00009 1.77392 A6 1.73357 0.00002 0.00000 0.00022 0.00022 1.73379 A7 2.08813 0.00001 0.00000 0.00007 0.00007 2.08820 A8 2.11512 -0.00001 0.00000 -0.00005 -0.00005 2.11507 A9 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06634 A10 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06634 A11 2.11507 -0.00001 0.00000 0.00000 0.00000 2.11507 A12 2.08817 0.00000 0.00000 0.00004 0.00004 2.08820 A13 2.11616 0.00000 0.00000 0.00000 0.00000 2.11615 A14 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 A15 1.73350 0.00002 0.00000 0.00029 0.00029 1.73379 A16 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A17 1.55136 -0.00002 0.00000 -0.00030 -0.00030 1.55106 A18 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A19 1.57384 0.00000 0.00000 0.00003 0.00003 1.57386 A20 1.58586 0.00000 0.00000 -0.00009 -0.00009 1.58577 A21 1.91904 -0.00001 0.00000 -0.00020 -0.00020 1.91884 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09417 0.00000 0.00000 0.00007 0.00007 2.09424 A24 2.09451 0.00000 0.00000 0.00005 0.00005 2.09456 A25 1.91864 0.00002 0.00000 0.00020 0.00020 1.91884 A26 1.58582 -0.00001 0.00000 -0.00005 -0.00005 1.58577 A27 1.57390 -0.00001 0.00000 -0.00004 -0.00004 1.57386 A28 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09456 A29 2.09416 0.00000 0.00000 0.00008 0.00008 2.09424 A30 2.01210 0.00000 0.00000 -0.00011 -0.00011 2.01199 D1 2.71668 0.00000 0.00000 -0.00015 -0.00015 2.71653 D2 -0.60405 0.00000 0.00000 -0.00012 -0.00012 -0.60417 D3 -0.01127 0.00000 0.00000 0.00003 0.00003 -0.01123 D4 2.95119 0.00000 0.00000 0.00006 0.00006 2.95125 D5 -1.91914 -0.00001 0.00000 -0.00025 -0.00025 -1.91940 D6 1.04331 -0.00001 0.00000 -0.00022 -0.00022 1.04309 D7 1.21586 0.00000 0.00000 0.00002 0.00002 1.21589 D8 -2.92901 0.00000 0.00000 0.00002 0.00002 -2.92899 D9 -0.91680 -0.00001 0.00000 -0.00009 -0.00009 -0.91690 D10 -3.05932 0.00000 0.00000 -0.00003 -0.00003 -3.05936 D11 -0.92101 0.00000 0.00000 -0.00004 -0.00004 -0.92105 D12 1.09119 -0.00001 0.00000 -0.00015 -0.00015 1.09105 D13 -0.90490 0.00000 0.00000 0.00016 0.00016 -0.90474 D14 1.23341 0.00000 0.00000 0.00015 0.00015 1.23356 D15 -3.03757 0.00000 0.00000 0.00004 0.00004 -3.03753 D16 -2.96452 0.00000 0.00000 -0.00014 -0.00014 -2.96467 D17 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D19 2.96466 -0.00001 0.00000 0.00000 0.00000 2.96467 D20 0.60420 0.00000 0.00000 -0.00003 -0.00003 0.60417 D21 -2.95120 0.00000 0.00000 -0.00005 -0.00005 -2.95125 D22 -1.04323 0.00001 0.00000 0.00015 0.00015 -1.04309 D23 -2.71660 0.00000 0.00000 0.00007 0.00007 -2.71653 D24 0.01118 0.00000 0.00000 0.00005 0.00005 0.01123 D25 1.91915 0.00001 0.00000 0.00025 0.00025 1.91940 D26 3.03756 0.00000 0.00000 -0.00003 -0.00003 3.03753 D27 -1.23352 0.00000 0.00000 -0.00004 -0.00004 -1.23356 D28 0.90482 0.00000 0.00000 -0.00008 -0.00008 0.90474 D29 0.91689 0.00000 0.00000 0.00000 0.00000 0.91690 D30 2.92900 0.00000 0.00000 0.00000 0.00000 2.92899 D31 -1.21584 0.00000 0.00000 -0.00004 -0.00004 -1.21589 D32 -1.09110 0.00000 0.00000 0.00006 0.00006 -1.09105 D33 0.92100 0.00000 0.00000 0.00005 0.00005 0.92105 D34 3.05935 0.00000 0.00000 0.00001 0.00001 3.05936 D35 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D36 -1.80066 0.00000 0.00000 -0.00011 -0.00011 -1.80076 D37 1.78554 0.00000 0.00000 0.00007 0.00007 1.78561 D38 -1.78562 0.00000 0.00000 0.00001 0.00001 -1.78561 D39 2.69686 0.00000 0.00000 -0.00004 -0.00004 2.69681 D40 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D41 1.80104 -0.00001 0.00000 -0.00028 -0.00028 1.80076 D42 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D43 -2.69666 0.00000 0.00000 -0.00015 -0.00015 -2.69681 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.568494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2531 -DE/DX = 0.0 ! ! A3 A(2,1,14) 88.8797 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9952 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.6327 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.3261 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.6413 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.1875 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3935 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3937 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.1848 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6431 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2468 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0002 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3223 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7425 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8864 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6375 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1742 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8631 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.953 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.279 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9871 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0065 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.9301 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.861 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.178 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0109 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9868 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2849 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6544 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6094 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0906 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9589 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.7773 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.6638 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.82 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.529 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2864 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7702 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5208 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -51.8469 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.6693 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -174.0397 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.8547 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.002 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.006 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.8628 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 34.6182 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -169.0914 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -59.7729 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6498 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6406 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9591 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0393 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.6755 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8425 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5341 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.8192 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6627 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.5156 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.7696 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2876 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.17 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3039 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.3086 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5184 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0077 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.192 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.019 -DE/DX = 0.0 ! ! 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 15:51:28 2016.