Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12428. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Produc t Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08862 1.4086 0.32669 H 0.17546 1.39573 1.43447 H 0.10075 2.47458 0.03158 C 1.25788 0.67034 -0.25685 H 2.06727 1.26873 -0.65962 C 1.25941 -0.6675 -0.25681 C 0.0918 -1.40838 0.32672 H 0.10639 -2.47437 0.03172 H 2.07017 -1.26407 -0.65955 H 0.17848 -1.39518 1.4345 C -1.24681 -0.77187 -0.09259 C -1.24862 0.76903 -0.09235 H -1.50307 -1.12816 -1.1096 H -2.04774 -1.14587 0.57156 H -2.05019 1.14094 0.57221 H -1.5061 1.12503 -1.10915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,12) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1061 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.5409 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.1057 estimate D2E/DX2 ! ! R15 R(12,15) 1.1057 estimate D2E/DX2 ! ! R16 R(12,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0376 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7236 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.5247 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2074 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.6978 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.4876 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0357 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.522 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4422 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.5209 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4426 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0364 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2082 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7254 estimate D2E/DX2 ! ! A15 A(6,7,11) 111.4832 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.038 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.6986 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.5256 estimate D2E/DX2 ! ! A19 A(7,11,12) 114.4681 estimate D2E/DX2 ! ! A20 A(7,11,13) 108.5459 estimate D2E/DX2 ! ! A21 A(7,11,14) 109.0395 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.7557 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7134 estimate D2E/DX2 ! ! A24 A(13,11,14) 105.9694 estimate D2E/DX2 ! ! A25 A(1,12,11) 114.4698 estimate D2E/DX2 ! ! A26 A(1,12,15) 109.0381 estimate D2E/DX2 ! ! A27 A(1,12,16) 108.5464 estimate D2E/DX2 ! ! A28 A(11,12,15) 109.7132 estimate D2E/DX2 ! ! A29 A(11,12,16) 108.7551 estimate D2E/DX2 ! ! A30 A(15,12,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.7979 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.1044 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5879 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5098 estimate D2E/DX2 ! ! D5 D(12,1,4,5) 137.3599 estimate D2E/DX2 ! ! D6 D(12,1,4,6) -42.7378 estimate D2E/DX2 ! ! D7 D(2,1,12,11) -79.9328 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 43.3713 estimate D2E/DX2 ! ! D9 D(2,1,12,16) 158.3798 estimate D2E/DX2 ! ! D10 D(3,1,12,11) 164.0722 estimate D2E/DX2 ! ! D11 D(3,1,12,15) -72.6237 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 42.3847 estimate D2E/DX2 ! ! D13 D(4,1,12,11) 40.4398 estimate D2E/DX2 ! ! D14 D(4,1,12,15) 163.7439 estimate D2E/DX2 ! ! D15 D(4,1,12,16) -81.2476 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0027 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -179.8956 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.8985 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0001 estimate D2E/DX2 ! ! D20 D(4,6,7,8) 165.5133 estimate D2E/DX2 ! ! D21 D(4,6,7,10) -78.0989 estimate D2E/DX2 ! ! D22 D(4,6,7,11) 42.7428 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -14.5819 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 101.8059 estimate D2E/DX2 ! ! D25 D(9,6,7,11) -137.3524 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -40.4685 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 81.2181 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -163.7727 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -164.0994 estimate D2E/DX2 ! ! D30 D(8,7,11,13) -42.4128 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 72.5964 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 79.9041 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -158.4093 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -43.4001 estimate D2E/DX2 ! ! D35 D(7,11,12,1) 0.0197 estimate D2E/DX2 ! ! D36 D(7,11,12,15) -122.9205 estimate D2E/DX2 ! ! D37 D(7,11,12,16) 121.5927 estimate D2E/DX2 ! ! D38 D(13,11,12,1) -121.552 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 115.5078 estimate D2E/DX2 ! ! D40 D(13,11,12,16) 0.0211 estimate D2E/DX2 ! ! D41 D(14,11,12,1) 122.9606 estimate D2E/DX2 ! ! D42 D(14,11,12,15) 0.0204 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -115.4663 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 0.088621 1.408597 0.326693 2 1 0 0.175459 1.395726 1.434468 3 1 0 0.100752 2.474584 0.031575 4 6 0 1.257878 0.670338 -0.256848 5 1 0 2.067274 1.268734 -0.659615 6 6 0 1.259408 -0.667499 -0.256814 7 6 0 0.091802 -1.408377 0.326715 8 1 0 0.106388 -2.474366 0.031720 9 1 0 2.070167 -1.264069 -0.659547 10 1 0 0.178475 -1.395175 1.434496 11 6 0 -1.246806 -0.771871 -0.092591 12 6 0 -1.248617 0.769034 -0.092349 13 1 0 -1.503073 -1.128164 -1.109600 14 1 0 -2.047741 -1.145871 0.571563 15 1 0 -2.050194 1.140939 0.572209 16 1 0 -1.506096 1.125032 -1.109154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500903 2.135034 2.162737 0.000000 5 H 2.215273 2.824938 2.408117 1.084168 0.000000 6 C 2.453854 2.879632 3.361300 1.337838 2.136327 7 C 2.816976 3.016141 3.894172 2.453841 3.470196 8 H 3.894191 4.117048 4.948953 3.361304 4.281801 9 H 3.470207 3.879346 4.281795 2.136331 2.532805 10 H 3.016030 2.790903 4.116948 2.879601 3.879339 11 C 2.591063 3.008858 3.517215 2.894890 3.933028 12 C 1.540403 2.179887 2.178315 2.513825 3.400974 13 H 3.321383 3.957243 4.105402 3.403622 4.323770 14 H 3.339058 3.485246 4.244444 3.861605 4.927420 15 H 2.169435 2.400404 2.587946 3.442694 4.299682 16 H 2.164530 3.061195 2.388412 2.927922 3.604401 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162747 1.106150 0.000000 9 H 1.084168 2.215280 2.408131 0.000000 10 H 2.135055 1.111245 1.771336 2.825014 0.000000 11 C 2.513756 1.540399 2.178320 3.400883 2.179892 12 C 2.894972 2.591034 3.517254 3.933135 3.008596 13 H 2.927586 2.164520 2.388564 3.604034 3.061262 14 H 3.442714 2.169448 2.587779 4.299624 2.400592 15 H 3.861501 3.338776 4.244220 4.927338 3.484592 16 H 3.404066 3.321620 4.105772 4.324304 3.957193 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167696 0.000000 14 H 1.105655 2.178587 1.767282 0.000000 15 H 2.178585 1.105657 2.876917 2.286811 0.000000 16 H 2.167688 1.107665 2.253198 2.876663 1.767280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408466 0.094691 0.328002 2 1 0 -1.395521 0.106085 1.439116 3 1 0 -2.474417 0.128461 0.034443 4 6 0 -0.668392 1.299747 -0.174830 5 1 0 -1.265531 2.135537 -0.521675 6 6 0 0.669445 1.299230 -0.174760 7 6 0 1.408510 0.093565 0.328097 8 1 0 2.474535 0.126522 0.034720 9 1 0 1.267273 2.134554 -0.521539 10 1 0 1.395381 0.104833 1.439208 11 6 0 0.769984 -1.212507 -0.181107 12 6 0 -0.770922 -1.211979 -0.180911 13 1 0 1.125940 -1.399666 -1.213189 14 1 0 1.142726 -2.057263 0.427107 15 1 0 -1.144085 -2.056265 0.427700 16 1 0 -1.127258 -1.399274 -1.212835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174324 4.6014130 2.5921934 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 146.5309253993 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) = -0.175963098798E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156306 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243539 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871631 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156306 5 H 0.134607 6 C -0.156311 7 C -0.254887 8 H 0.128597 9 H 0.134608 10 H 0.140913 11 C -0.243537 12 C -0.243539 13 H 0.128374 14 H 0.122245 15 H 0.122246 16 H 0.128369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021699 6 C -0.021703 7 C 0.014623 11 C 0.007083 12 C 0.007076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309253993D+02 E-N=-2.511309413117D+02 KE=-2.116453196422D+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 0.000016404 0.000211821 -0.000190033 2 1 -0.000016052 0.000075235 -0.000234107 3 1 -0.000001585 -0.000219827 -0.000015116 4 6 0.000011084 0.000092746 0.000175726 5 1 -0.000054895 -0.000036281 0.000072164 6 6 0.000011420 -0.000093077 0.000175466 7 6 0.000016438 -0.000211820 -0.000190125 8 1 -0.000001962 0.000219895 -0.000015146 9 1 -0.000055186 0.000036466 0.000072281 10 1 -0.000015694 -0.000075306 -0.000233784 11 6 0.000001295 -0.000068461 0.000115605 12 6 0.000001266 0.000068598 0.000115787 13 1 -0.000008375 0.000016696 0.000080649 14 1 0.000052129 0.000013497 -0.000005000 15 1 0.000052033 -0.000013414 -0.000005063 16 1 -0.000008320 -0.000016769 0.000080696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234107 RMS 0.000105576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235501 RMS 0.000076880 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74144774D-05 EMin= 2.82117661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573304 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R11 2.91093 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R12 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R13 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A2 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A3 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A4 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A5 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94583 0.00007 0.00000 0.00220 0.00219 1.94801 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A8 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A9 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A10 2.08603 0.00003 0.00000 0.00218 0.00216 2.08819 A11 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A12 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A13 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A14 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A15 1.94575 0.00007 0.00000 0.00220 0.00219 1.94794 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85031 A17 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A18 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A19 1.99785 0.00002 0.00000 0.00199 0.00197 1.99982 A20 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A21 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A22 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A24 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A25 1.99788 0.00002 0.00000 0.00199 0.00197 1.99985 A26 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A27 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -1.77671 0.00003 0.00000 0.00685 0.00685 -1.76986 D2 1.36318 0.00009 0.00000 0.00900 0.00900 1.37218 D3 0.25461 0.00001 0.00000 0.00577 0.00577 0.26038 D4 -2.88869 0.00007 0.00000 0.00793 0.00793 -2.88076 D5 2.39738 0.00010 0.00000 0.00651 0.00651 2.40389 D6 -0.74591 0.00015 0.00000 0.00866 0.00867 -0.73725 D7 -1.39509 -0.00008 0.00000 -0.00877 -0.00877 -1.40386 D8 0.75697 -0.00001 0.00000 -0.00821 -0.00821 0.74876 D9 2.76425 -0.00002 0.00000 -0.00918 -0.00917 2.75507 D10 2.86360 -0.00007 0.00000 -0.00774 -0.00774 2.85586 D11 -1.26752 0.00000 0.00000 -0.00718 -0.00718 -1.27471 D12 0.73975 -0.00001 0.00000 -0.00815 -0.00815 0.73160 D13 0.70581 -0.00015 0.00000 -0.00828 -0.00828 0.69753 D14 2.85787 -0.00008 0.00000 -0.00772 -0.00772 2.85015 D15 -1.41804 -0.00008 0.00000 -0.00869 -0.00869 -1.42672 D16 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D17 -3.13977 -0.00006 0.00000 -0.00230 -0.00230 3.14111 D18 3.13982 0.00006 0.00000 0.00230 0.00230 -3.14106 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88875 -0.00007 0.00000 -0.00793 -0.00793 2.88082 D21 -1.36308 -0.00009 0.00000 -0.00900 -0.00900 -1.37209 D22 0.74600 -0.00015 0.00000 -0.00866 -0.00867 0.73734 D23 -0.25450 -0.00001 0.00000 -0.00577 -0.00577 -0.26027 D24 1.77685 -0.00003 0.00000 -0.00685 -0.00685 1.77000 D25 -2.39725 -0.00010 0.00000 -0.00651 -0.00651 -2.40376 D26 -0.70631 0.00015 0.00000 0.00827 0.00827 -0.69804 D27 1.41752 0.00008 0.00000 0.00868 0.00868 1.42620 D28 -2.85837 0.00008 0.00000 0.00771 0.00771 -2.85066 D29 -2.86408 0.00007 0.00000 0.00774 0.00774 -2.85634 D30 -0.74024 0.00001 0.00000 0.00815 0.00815 -0.73210 D31 1.26705 0.00000 0.00000 0.00718 0.00718 1.27423 D32 1.39459 0.00008 0.00000 0.00876 0.00876 1.40335 D33 -2.76476 0.00002 0.00000 0.00917 0.00917 -2.75560 D34 -0.75747 0.00001 0.00000 0.00820 0.00820 -0.74927 D35 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D36 -2.14537 -0.00002 0.00000 -0.00035 -0.00035 -2.14572 D37 2.12219 -0.00002 0.00000 0.00057 0.00057 2.12276 D38 -2.12148 0.00002 0.00000 -0.00056 -0.00056 -2.12204 D39 2.01599 0.00000 0.00000 -0.00092 -0.00091 2.01508 D40 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D41 2.14607 0.00002 0.00000 0.00036 0.00036 2.14643 D42 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D43 -2.01527 0.00000 0.00000 0.00092 0.00092 -2.01435 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021744 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-8.779538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088412 1.411367 0.323269 2 1 0 0.174352 1.407232 1.430796 3 1 0 0.100387 2.474810 0.020321 4 6 0 1.259324 0.670380 -0.252972 5 1 0 2.070463 1.267814 -0.653301 6 6 0 1.260853 -0.667539 -0.252938 7 6 0 0.091599 -1.411147 0.323292 8 1 0 0.106024 -2.474595 0.020469 9 1 0 2.073353 -1.263142 -0.653231 10 1 0 0.177394 -1.406682 1.430827 11 6 0 -1.247112 -0.771938 -0.091017 12 6 0 -1.248923 0.769101 -0.090773 13 1 0 -1.507453 -1.127611 -1.107072 14 1 0 -2.046025 -1.145649 0.575610 15 1 0 -2.048474 1.140719 0.576261 16 1 0 -1.510477 1.124471 -1.106620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110864 0.000000 3 H 1.105818 1.770489 0.000000 4 C 1.500716 2.134289 2.161895 0.000000 5 H 2.214232 2.821016 2.406617 1.084037 0.000000 6 C 2.455297 2.884462 3.360910 1.337920 2.135732 7 C 2.822516 3.029303 3.897760 2.455284 3.470803 8 H 3.897780 4.130650 4.949408 3.360913 4.280024 9 H 3.470813 3.883333 4.280019 2.135735 2.530958 10 H 3.029191 2.813915 4.130549 2.884430 3.883326 11 C 2.592697 3.014177 3.517034 2.896331 3.934852 12 C 1.540260 2.179012 2.177711 2.515423 3.403451 13 H 3.322509 3.961650 4.102877 3.408418 4.329602 14 H 3.340333 3.489788 4.245369 3.861326 4.927524 15 H 2.168764 2.396292 2.589685 3.442437 4.300421 16 H 2.164102 3.058935 2.385015 2.933719 3.612365 6 7 8 9 10 6 C 0.000000 7 C 1.500716 0.000000 8 H 2.161904 1.105817 0.000000 9 H 1.084036 2.214239 2.406631 0.000000 10 H 2.134310 1.110862 1.770491 2.821093 0.000000 11 C 2.515354 1.540255 2.177716 3.403360 2.179019 12 C 2.896413 2.592668 3.517075 3.934958 3.013913 13 H 2.933382 2.164093 2.385167 3.611995 3.059006 14 H 3.442459 2.168775 2.589516 4.300364 2.396481 15 H 3.861219 3.340049 4.245145 4.927440 3.489128 16 H 3.408863 3.322748 4.103253 4.330139 3.961601 11 12 13 14 15 11 C 0.000000 12 C 1.541040 0.000000 13 H 1.107542 2.167307 0.000000 14 H 1.105583 2.178464 1.766863 0.000000 15 H 2.178463 1.105584 2.876046 2.286370 0.000000 16 H 2.167298 1.107540 2.252085 2.875788 1.766860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411238 0.094788 0.324039 2 1 0 -1.407031 0.106251 1.434836 3 1 0 -2.474647 0.128652 0.022630 4 6 0 -0.668462 1.300594 -0.172413 5 1 0 -1.264655 2.137653 -0.517411 6 6 0 0.669458 1.300106 -0.172343 7 6 0 1.411278 0.093722 0.324136 8 1 0 2.474761 0.126826 0.022909 9 1 0 1.266302 2.136727 -0.517274 10 1 0 1.406884 0.105053 1.434931 11 6 0 0.770078 -1.213226 -0.178991 12 6 0 -0.770962 -1.212732 -0.178791 13 1 0 1.125411 -1.405372 -1.210236 14 1 0 1.142553 -2.055609 0.432537 15 1 0 -1.143816 -2.054659 0.433137 16 1 0 -1.126673 -1.405034 -1.209876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128070 4.6016609 2.5870866 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 146.5042931954 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\sl7514\Desktop\Transition States Lab\Exercise 1\Product Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000011 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) = -0.177222128573E-02 A.U. after 9 cycles NFock= 8 Conv=0.68D-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 0.000044059 -0.000104981 -0.000047254 2 1 0.000035453 0.000047927 0.000007169 3 1 -0.000004740 -0.000015037 -0.000086323 4 6 -0.000186207 -0.000175791 -0.000031786 5 1 0.000098578 0.000024991 0.000100964 6 6 -0.000186502 0.000175260 -0.000031898 7 6 0.000043634 0.000105110 -0.000047285 8 1 -0.000004766 0.000014999 -0.000086287 9 1 0.000098580 -0.000024679 0.000100966 10 1 0.000035579 -0.000047792 0.000007203 11 6 0.000045939 0.000075823 0.000031782 12 6 0.000046087 -0.000075735 0.000031796 13 1 -0.000019658 0.000005564 -0.000014199 14 1 -0.000013199 0.000024267 0.000039681 15 1 -0.000013089 -0.000024352 0.000039681 16 1 -0.000019750 -0.000005573 -0.000014211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186502 RMS 0.000072284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201043 RMS 0.000042738 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3261D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31567 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36080 0.56125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.97186863D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81812 -0.81812 Iteration 1 RMS(Cart)= 0.00791825 RMS(Int)= 0.00003168 Iteration 2 RMS(Cart)= 0.00003841 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R10 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A3 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A4 1.94034 -0.00002 -0.00048 -0.00093 -0.00140 1.93894 A5 1.91428 -0.00001 -0.00026 -0.00063 -0.00088 1.91340 A6 1.94801 0.00005 0.00179 0.00102 0.00278 1.95079 A7 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A8 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.08819 0.00001 0.00177 0.00073 0.00246 2.09065 A11 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A12 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A13 1.94036 -0.00002 -0.00049 -0.00092 -0.00140 1.93896 A14 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A15 1.94794 0.00005 0.00179 0.00102 0.00277 1.95071 A16 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A17 1.91429 -0.00001 -0.00025 -0.00063 -0.00087 1.91342 A18 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A19 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A20 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A22 1.89759 -0.00002 -0.00045 -0.00022 -0.00067 1.89692 A23 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A25 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A26 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A27 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.76986 0.00007 0.00560 0.01029 0.01589 -1.75398 D2 1.37218 0.00004 0.00737 0.00439 0.01176 1.38394 D3 0.26038 0.00006 0.00472 0.00989 0.01462 0.27500 D4 -2.88076 0.00002 0.00649 0.00399 0.01049 -2.87027 D5 2.40389 0.00007 0.00533 0.00914 0.01447 2.41836 D6 -0.73725 0.00004 0.00709 0.00324 0.01034 -0.72691 D7 -1.40386 -0.00003 -0.00717 -0.00392 -0.01109 -1.41495 D8 0.74876 -0.00002 -0.00671 -0.00452 -0.01123 0.73753 D9 2.75507 0.00000 -0.00751 -0.00427 -0.01177 2.74330 D10 2.85586 -0.00004 -0.00634 -0.00403 -0.01037 2.84548 D11 -1.27471 -0.00003 -0.00588 -0.00463 -0.01051 -1.28522 D12 0.73160 -0.00001 -0.00667 -0.00438 -0.01105 0.72055 D13 0.69753 -0.00005 -0.00677 -0.00310 -0.00988 0.68765 D14 2.85015 -0.00004 -0.00632 -0.00370 -0.01002 2.84013 D15 -1.42672 -0.00002 -0.00711 -0.00345 -0.01056 -1.43728 D16 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D17 3.14111 0.00004 -0.00188 0.00630 0.00441 -3.13766 D18 -3.14106 -0.00004 0.00188 -0.00630 -0.00441 3.13772 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88082 -0.00002 -0.00649 -0.00399 -0.01048 2.87034 D21 -1.37209 -0.00004 -0.00737 -0.00438 -0.01175 -1.38384 D22 0.73734 -0.00004 -0.00709 -0.00323 -0.01033 0.72701 D23 -0.26027 -0.00006 -0.00472 -0.00989 -0.01462 -0.27489 D24 1.77000 -0.00007 -0.00560 -0.01028 -0.01588 1.75412 D25 -2.40376 -0.00007 -0.00532 -0.00913 -0.01446 -2.41822 D26 -0.69804 0.00005 0.00677 0.00309 0.00986 -0.68817 D27 1.42620 0.00002 0.00710 0.00344 0.01054 1.43674 D28 -2.85066 0.00004 0.00631 0.00368 0.01000 -2.84066 D29 -2.85634 0.00004 0.00633 0.00402 0.01035 -2.84598 D30 -0.73210 0.00001 0.00666 0.00437 0.01103 -0.72107 D31 1.27423 0.00003 0.00587 0.00461 0.01049 1.28472 D32 1.40335 0.00003 0.00717 0.00390 0.01107 1.41442 D33 -2.75560 0.00000 0.00750 0.00425 0.01175 -2.74385 D34 -0.74927 0.00002 0.00671 0.00450 0.01121 -0.73806 D35 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D36 -2.14572 0.00000 -0.00029 0.00031 0.00002 -2.14570 D37 2.12276 0.00000 0.00046 0.00064 0.00110 2.12386 D38 -2.12204 0.00000 -0.00046 -0.00062 -0.00108 -2.12311 D39 2.01508 0.00000 -0.00075 -0.00032 -0.00107 2.01401 D40 0.00037 0.00000 0.00000 0.00001 0.00001 0.00039 D41 2.14643 0.00000 0.00029 -0.00029 0.00000 2.14643 D42 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D43 -2.01435 0.00000 0.00075 0.00034 0.00109 -2.01326 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029387 0.001800 NO RMS Displacement 0.007914 0.001200 NO Predicted change in Energy=-6.974440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088027 1.414197 0.318313 2 1 0 0.174137 1.421358 1.425675 3 1 0 0.099659 2.474447 0.004770 4 6 0 1.260399 0.670226 -0.249896 5 1 0 2.076395 1.266593 -0.642077 6 6 0 1.261927 -0.667385 -0.249859 7 6 0 0.091218 -1.413978 0.318340 8 1 0 0.105296 -2.474236 0.004929 9 1 0 2.079282 -1.261911 -0.642003 10 1 0 0.177204 -1.420798 1.425711 11 6 0 -1.247971 -0.771761 -0.089060 12 6 0 -1.249782 0.768922 -0.088807 13 1 0 -1.514366 -1.126728 -1.103784 14 1 0 -2.043943 -1.144554 0.581657 15 1 0 -2.046381 1.139620 0.582328 16 1 0 -1.517403 1.123582 -1.103315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110727 0.000000 3 H 1.105701 1.770173 0.000000 4 C 1.500270 2.133471 2.160413 0.000000 5 H 2.213085 2.813918 2.405163 1.084117 0.000000 6 C 2.456389 2.890250 3.359585 1.337612 2.134821 7 C 2.828177 3.045028 3.901057 2.456376 3.471137 8 H 3.901079 4.147156 4.948686 3.359589 4.277575 9 H 3.471147 3.886490 4.277569 2.134824 2.528505 10 H 3.044911 2.842157 4.147050 2.890216 3.886482 11 C 2.594081 3.021023 3.516075 2.897778 3.938544 12 C 1.540084 2.178732 2.176824 2.517280 3.408407 13 H 3.323601 3.967612 4.099077 3.414306 4.339899 14 H 3.340936 3.495161 4.245586 3.860516 4.928320 15 H 2.168131 2.391926 2.592455 3.442052 4.302624 16 H 2.163998 3.057084 2.380668 2.941094 3.626097 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.160422 1.105699 0.000000 9 H 1.084116 2.213093 2.405176 0.000000 10 H 2.133493 1.110725 1.770176 2.813998 0.000000 11 C 2.517209 1.540079 2.176830 3.408314 2.178739 12 C 2.897861 2.594051 3.516120 3.938652 3.020750 13 H 2.940746 2.163989 2.380825 3.625716 3.057160 14 H 3.442076 2.168141 2.592277 4.302569 2.392119 15 H 3.860402 3.340641 4.245357 4.928228 3.494477 16 H 3.414765 3.323849 4.099469 4.340452 3.967560 11 12 13 14 15 11 C 0.000000 12 C 1.540684 0.000000 13 H 1.107534 2.166488 0.000000 14 H 1.105625 2.177523 1.766771 0.000000 15 H 2.177521 1.105626 2.874430 2.284176 0.000000 16 H 2.166479 1.107533 2.250312 2.874163 1.766767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414069 0.095034 0.318976 2 1 0 -1.421156 0.107606 1.429609 3 1 0 -2.474284 0.129003 0.006944 4 6 0 -0.668312 1.301356 -0.170355 5 1 0 -1.263434 2.142434 -0.507588 6 6 0 0.669300 1.300873 -0.170283 7 6 0 1.414108 0.093975 0.319075 8 1 0 2.474401 0.127195 0.007234 9 1 0 1.265071 2.141517 -0.507447 10 1 0 1.421001 0.106402 1.429710 11 6 0 0.769904 -1.214319 -0.176116 12 6 0 -0.770780 -1.213832 -0.175908 13 1 0 1.124522 -1.413437 -1.206276 14 1 0 1.141469 -2.053533 0.440378 15 1 0 -1.142707 -2.052584 0.440998 16 1 0 -1.125790 -1.413124 -1.205899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100483 4.6013680 2.5814653 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 146.4776006236 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\sl7514\Desktop\Transition States Lab\Exercise 1\Product Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 -0.000002 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) = -0.177977895973E-02 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 -0.000089451 -0.000154948 -0.000018184 2 1 0.000050197 0.000002750 0.000103369 3 1 -0.000029441 0.000153574 -0.000080753 4 6 -0.000029190 -0.000033210 0.000037411 5 1 0.000093447 0.000069431 -0.000041253 6 6 -0.000029256 0.000033258 0.000037264 7 6 -0.000089622 0.000154710 -0.000017960 8 1 -0.000029147 -0.000153695 -0.000080663 9 1 0.000093667 -0.000069312 -0.000041322 10 1 0.000050125 -0.000002567 0.000103257 11 6 0.000054471 -0.000017567 0.000005500 12 6 0.000054406 0.000017648 0.000005612 13 1 0.000003724 -0.000033223 -0.000047583 14 1 -0.000053773 -0.000024813 0.000041354 15 1 -0.000053670 0.000024678 0.000041489 16 1 0.000003515 0.000033287 -0.000047537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154948 RMS 0.000066774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169871 RMS 0.000042059 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.56D-06 DEPred=-6.97D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9512D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28576 0.30489 Eigenvalues --- 0.32023 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37235 0.56196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97020158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06438 -0.00560 -0.05877 Iteration 1 RMS(Cart)= 0.00132667 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R4 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R7 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R12 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A3 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A4 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A5 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A6 1.95079 0.00002 0.00031 0.00020 0.00051 1.95130 A7 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A8 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A10 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A11 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A12 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A13 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A14 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A15 1.95071 0.00002 0.00031 0.00020 0.00050 1.95122 A16 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A18 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A19 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A21 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A22 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A25 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A26 1.90172 0.00001 -0.00008 0.00005 -0.00003 1.90170 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A29 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75398 0.00002 0.00143 0.00090 0.00232 -1.75165 D2 1.38394 0.00003 0.00129 0.00107 0.00235 1.38629 D3 0.27500 0.00002 0.00128 0.00090 0.00219 0.27719 D4 -2.87027 0.00003 0.00114 0.00108 0.00222 -2.86805 D5 2.41836 -0.00001 0.00131 0.00038 0.00170 2.42006 D6 -0.72691 0.00000 0.00117 0.00056 0.00173 -0.72518 D7 -1.41495 0.00001 -0.00123 -0.00067 -0.00190 -1.41685 D8 0.73753 0.00001 -0.00121 -0.00048 -0.00169 0.73585 D9 2.74330 0.00000 -0.00130 -0.00060 -0.00190 2.74141 D10 2.84548 0.00000 -0.00112 -0.00081 -0.00193 2.84355 D11 -1.28522 0.00000 -0.00110 -0.00062 -0.00172 -1.28694 D12 0.72055 -0.00001 -0.00119 -0.00074 -0.00193 0.71862 D13 0.68765 0.00000 -0.00112 -0.00052 -0.00164 0.68601 D14 2.84013 0.00000 -0.00110 -0.00033 -0.00143 2.83870 D15 -1.43728 0.00000 -0.00119 -0.00045 -0.00164 -1.43892 D16 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D17 -3.13766 -0.00001 0.00015 -0.00018 -0.00004 -3.13770 D18 3.13772 0.00001 -0.00015 0.00018 0.00004 3.13775 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.87034 -0.00003 -0.00114 -0.00107 -0.00222 2.86812 D21 -1.38384 -0.00003 -0.00129 -0.00106 -0.00235 -1.38618 D22 0.72701 0.00000 -0.00117 -0.00055 -0.00173 0.72528 D23 -0.27489 -0.00002 -0.00128 -0.00090 -0.00218 -0.27707 D24 1.75412 -0.00002 -0.00142 -0.00089 -0.00231 1.75181 D25 -2.41822 0.00001 -0.00131 -0.00038 -0.00169 -2.41992 D26 -0.68817 0.00000 0.00112 0.00050 0.00162 -0.68655 D27 1.43674 0.00000 0.00119 0.00043 0.00162 1.43836 D28 -2.84066 0.00000 0.00110 0.00031 0.00141 -2.83925 D29 -2.84598 0.00000 0.00112 0.00079 0.00191 -2.84407 D30 -0.72107 0.00001 0.00119 0.00072 0.00191 -0.71915 D31 1.28472 0.00000 0.00110 0.00060 0.00170 1.28642 D32 1.41442 -0.00001 0.00123 0.00065 0.00188 1.41630 D33 -2.74385 0.00000 0.00130 0.00058 0.00188 -2.74197 D34 -0.73806 -0.00001 0.00120 0.00046 0.00167 -0.73639 D35 0.00036 0.00000 0.00000 0.00001 0.00001 0.00038 D36 -2.14570 0.00000 -0.00002 -0.00018 -0.00020 -2.14589 D37 2.12386 -0.00001 0.00010 -0.00023 -0.00013 2.12374 D38 -2.12311 0.00001 -0.00010 0.00025 0.00015 -2.12296 D39 2.01401 0.00001 -0.00012 0.00006 -0.00006 2.01395 D40 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D41 2.14643 0.00000 0.00002 0.00020 0.00022 2.14665 D42 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D43 -2.01326 -0.00001 0.00012 -0.00004 0.00008 -2.01317 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.286232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087897 1.414723 0.317662 2 1 0 0.174334 1.423994 1.425135 3 1 0 0.099167 2.474597 0.001929 4 6 0 1.260708 0.670247 -0.249165 5 1 0 2.077354 1.266573 -0.640588 6 6 0 1.262237 -0.667408 -0.249127 7 6 0 0.091089 -1.414503 0.317692 8 1 0 0.104805 -2.474389 0.002099 9 1 0 2.080241 -1.261893 -0.640510 10 1 0 0.177402 -1.423426 1.425175 11 6 0 -1.248130 -0.771799 -0.088652 12 6 0 -1.249943 0.768959 -0.088392 13 1 0 -1.515140 -1.126763 -1.103306 14 1 0 -2.043850 -1.144613 0.582550 15 1 0 -2.046281 1.139670 0.583243 16 1 0 -1.518194 1.123623 -1.102823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133453 2.160534 0.000000 5 H 2.213172 2.813091 2.405281 1.084310 0.000000 6 C 2.456744 2.891478 3.359755 1.337656 2.134933 7 C 2.829228 3.048020 3.901907 2.456730 3.471559 8 H 3.901930 4.150573 4.948990 3.359760 4.277709 9 H 3.471570 3.887590 4.277703 2.134935 2.528467 10 H 3.047898 2.847421 4.150462 2.891442 3.887581 11 C 2.594405 3.022659 3.516035 2.898194 3.939345 12 C 1.540034 2.179083 2.176570 2.517729 3.409317 13 H 3.323857 3.969093 4.098455 3.415280 4.341449 14 H 3.341364 3.496860 4.245978 3.860773 4.928915 15 H 2.168157 2.391810 2.592856 3.442301 4.303282 16 H 2.163803 3.057032 2.379383 2.942206 3.627955 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160543 1.105959 0.000000 9 H 1.084308 2.213181 2.405295 0.000000 10 H 2.133475 1.110878 1.770577 2.813173 0.000000 11 C 2.517656 1.540029 2.176575 3.409221 2.179090 12 C 2.898281 2.594374 3.516083 3.939456 3.022375 13 H 2.941845 2.163793 2.379545 3.627562 3.057111 14 H 3.442328 2.168168 2.592671 4.303226 2.392010 15 H 3.860656 3.341058 4.245742 4.928820 3.496152 16 H 3.415755 3.324114 4.098861 4.342021 3.969040 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.107617 2.166597 0.000000 14 H 1.105746 2.177662 1.766908 0.000000 15 H 2.177661 1.105747 2.874592 2.284285 0.000000 16 H 2.166587 1.107616 2.250388 2.874316 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414594 0.095015 0.318196 2 1 0 -1.423791 0.108072 1.428961 3 1 0 -2.474434 0.128732 0.003951 4 6 0 -0.668317 1.301602 -0.169903 5 1 0 -1.263388 2.143236 -0.506460 6 6 0 0.669338 1.301103 -0.169829 7 6 0 1.414634 0.093921 0.318299 8 1 0 2.474555 0.126866 0.004251 9 1 0 1.265079 2.142289 -0.506315 10 1 0 1.423630 0.106826 1.429065 11 6 0 0.769927 -1.214536 -0.175649 12 6 0 -0.770832 -1.214033 -0.175434 13 1 0 1.124539 -1.414429 -1.205751 14 1 0 1.141504 -2.053445 0.441469 15 1 0 -1.142781 -2.052465 0.442111 16 1 0 -1.125849 -1.414106 -1.205360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008552 2.5802369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656747348 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\sl7514\Desktop\Transition States Lab\Exercise 1\Product Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000006 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) = -0.178023352908E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017305 -0.000095361 -0.000000772 2 1 0.000019107 -0.000004903 0.000014362 3 1 -0.000002492 0.000051328 -0.000024257 4 6 -0.000050458 -0.000060821 0.000013297 5 1 0.000024753 0.000017074 -0.000001866 6 6 -0.000050570 0.000060789 0.000013093 7 6 -0.000017485 0.000095209 -0.000000490 8 1 -0.000002410 -0.000051349 -0.000024169 9 1 0.000024799 -0.000017032 -0.000001899 10 1 0.000019052 0.000004989 0.000014295 11 6 0.000037807 0.000025010 0.000007953 12 6 0.000037897 -0.000024914 0.000008082 13 1 -0.000002301 -0.000003554 -0.000015780 14 1 -0.000009025 0.000004296 0.000006866 15 1 -0.000008915 -0.000004326 0.000007003 16 1 -0.000002453 0.000003566 -0.000015719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095361 RMS 0.000031003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067810 RMS 0.000016194 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.55D-07 DEPred=-4.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27431 0.28297 0.30493 Eigenvalues --- 0.31274 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35969 0.58174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33960437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14551 -0.08955 -0.14300 0.08704 Iteration 1 RMS(Cart)= 0.00016721 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R10 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A2 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A3 1.91129 0.00001 0.00011 0.00007 0.00018 1.91147 A4 1.93875 0.00000 -0.00006 0.00000 -0.00005 1.93870 A5 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A6 1.95130 0.00001 0.00004 0.00004 0.00008 1.95138 A7 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A8 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A9 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A11 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A12 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A13 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A14 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A15 1.95122 0.00001 0.00004 0.00004 0.00008 1.95130 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A18 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A19 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A20 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A21 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A22 1.89689 0.00001 0.00001 0.00000 0.00000 1.89690 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A25 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A26 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75165 0.00001 0.00063 -0.00010 0.00053 -1.75113 D2 1.38629 0.00000 0.00022 0.00008 0.00030 1.38659 D3 0.27719 0.00000 0.00063 -0.00014 0.00049 0.27768 D4 -2.86805 0.00000 0.00022 0.00005 0.00026 -2.86779 D5 2.42006 0.00000 0.00049 -0.00013 0.00036 2.42042 D6 -0.72518 -0.00001 0.00008 0.00005 0.00013 -0.72505 D7 -1.41685 0.00001 -0.00013 0.00004 -0.00009 -1.41694 D8 0.73585 0.00000 -0.00016 0.00002 -0.00014 0.73571 D9 2.74141 0.00001 -0.00014 0.00004 -0.00009 2.74131 D10 2.84355 0.00000 -0.00019 -0.00003 -0.00022 2.84333 D11 -1.28694 -0.00001 -0.00021 -0.00005 -0.00027 -1.28720 D12 0.71862 0.00000 -0.00019 -0.00003 -0.00022 0.71840 D13 0.68601 0.00001 -0.00007 -0.00006 -0.00013 0.68588 D14 2.83870 0.00000 -0.00010 -0.00007 -0.00017 2.83853 D15 -1.43892 0.00000 -0.00007 -0.00005 -0.00013 -1.43905 D16 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D17 -3.13770 0.00001 0.00044 -0.00020 0.00024 -3.13745 D18 3.13775 -0.00001 -0.00044 0.00020 -0.00024 3.13751 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.86812 0.00000 -0.00022 -0.00004 -0.00026 2.86786 D21 -1.38618 0.00000 -0.00022 -0.00008 -0.00030 -1.38648 D22 0.72528 0.00001 -0.00008 -0.00005 -0.00013 0.72515 D23 -0.27707 0.00000 -0.00063 0.00014 -0.00049 -0.27756 D24 1.75181 -0.00001 -0.00063 0.00011 -0.00052 1.75128 D25 -2.41992 0.00000 -0.00049 0.00014 -0.00035 -2.42027 D26 -0.68655 -0.00001 0.00007 0.00004 0.00010 -0.68645 D27 1.43836 0.00000 0.00007 0.00003 0.00010 1.43847 D28 -2.83925 0.00000 0.00009 0.00006 0.00015 -2.83910 D29 -2.84407 0.00000 0.00018 0.00002 0.00020 -2.84387 D30 -0.71915 0.00000 0.00019 0.00001 0.00020 -0.71895 D31 1.28642 0.00001 0.00021 0.00004 0.00025 1.28666 D32 1.41630 -0.00001 0.00013 -0.00006 0.00007 1.41637 D33 -2.74197 -0.00001 0.00013 -0.00006 0.00007 -2.74190 D34 -0.73639 0.00000 0.00016 -0.00004 0.00012 -0.73628 D35 0.00038 0.00000 0.00000 0.00001 0.00002 0.00039 D36 -2.14589 0.00000 0.00000 0.00000 0.00001 -2.14589 D37 2.12374 0.00000 -0.00001 0.00001 0.00000 2.12374 D38 -2.12296 0.00000 0.00001 0.00002 0.00003 -2.12293 D39 2.01395 0.00000 0.00001 0.00001 0.00002 2.01397 D40 0.00040 0.00000 0.00000 0.00001 0.00002 0.00041 D41 2.14665 0.00000 0.00000 0.00002 0.00003 2.14668 D42 0.00038 0.00000 0.00000 0.00001 0.00002 0.00040 D43 -2.01317 0.00000 -0.00001 0.00002 0.00001 -2.01316 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.690944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,12) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5408 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1057 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0107 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6604 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.5087 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0822 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.5984 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.8011 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8864 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8074 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3058 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8063 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3062 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8872 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.083 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6622 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.7965 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0112 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.5992 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.5098 -DE/DX = 0.0 ! ! A19 A(7,11,12) 114.728 -DE/DX = 0.0 ! ! A20 A(7,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(7,11,14) 108.9605 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6838 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,12,11) 114.7298 -DE/DX = 0.0 ! ! A26 A(1,12,15) 108.9593 -DE/DX = 0.0 ! ! A27 A(1,12,16) 108.5182 -DE/DX = 0.0 ! ! A28 A(11,12,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,12,16) 108.6832 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3624 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4287 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8816 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3273 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 138.6593 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -41.5496 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -81.1794 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 42.161 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 157.0711 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 162.9235 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -73.7361 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 41.174 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) 39.3052 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 162.6456 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) -82.4443 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0029 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7769 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.78 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0002 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3313 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4225 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) 41.5554 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.875 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3711 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) -138.651 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -39.3366 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 82.4122 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -162.6769 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -162.9533 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -41.2045 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 73.7064 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 81.148 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -157.1032 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -42.1923 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0215 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -122.9506 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 121.6812 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -121.6368 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 115.391 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0229 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 122.9942 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.022 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -115.3462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087897 1.414723 0.317662 2 1 0 0.174334 1.423994 1.425135 3 1 0 0.099167 2.474597 0.001929 4 6 0 1.260708 0.670247 -0.249165 5 1 0 2.077354 1.266573 -0.640588 6 6 0 1.262237 -0.667408 -0.249127 7 6 0 0.091089 -1.414503 0.317692 8 1 0 0.104805 -2.474389 0.002099 9 1 0 2.080241 -1.261893 -0.640510 10 1 0 0.177402 -1.423426 1.425175 11 6 0 -1.248130 -0.771799 -0.088652 12 6 0 -1.249943 0.768959 -0.088392 13 1 0 -1.515140 -1.126763 -1.103306 14 1 0 -2.043850 -1.144613 0.582550 15 1 0 -2.046281 1.139670 0.583243 16 1 0 -1.518194 1.123623 -1.102823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133453 2.160534 0.000000 5 H 2.213172 2.813091 2.405281 1.084310 0.000000 6 C 2.456744 2.891478 3.359755 1.337656 2.134933 7 C 2.829228 3.048020 3.901907 2.456730 3.471559 8 H 3.901930 4.150573 4.948990 3.359760 4.277709 9 H 3.471570 3.887590 4.277703 2.134935 2.528467 10 H 3.047898 2.847421 4.150462 2.891442 3.887581 11 C 2.594405 3.022659 3.516035 2.898194 3.939345 12 C 1.540034 2.179083 2.176570 2.517729 3.409317 13 H 3.323857 3.969093 4.098455 3.415280 4.341449 14 H 3.341364 3.496860 4.245978 3.860773 4.928915 15 H 2.168157 2.391810 2.592856 3.442301 4.303282 16 H 2.163803 3.057032 2.379383 2.942206 3.627955 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160543 1.105959 0.000000 9 H 1.084308 2.213181 2.405295 0.000000 10 H 2.133475 1.110878 1.770577 2.813173 0.000000 11 C 2.517656 1.540029 2.176575 3.409221 2.179090 12 C 2.898281 2.594374 3.516083 3.939456 3.022375 13 H 2.941845 2.163793 2.379545 3.627562 3.057111 14 H 3.442328 2.168168 2.592671 4.303226 2.392010 15 H 3.860656 3.341058 4.245742 4.928820 3.496152 16 H 3.415755 3.324114 4.098861 4.342021 3.969040 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.107617 2.166597 0.000000 14 H 1.105746 2.177662 1.766908 0.000000 15 H 2.177661 1.105747 2.874592 2.284285 0.000000 16 H 2.166587 1.107616 2.250388 2.874316 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414594 0.095015 0.318196 2 1 0 -1.423791 0.108072 1.428961 3 1 0 -2.474434 0.128732 0.003951 4 6 0 -0.668317 1.301602 -0.169903 5 1 0 -1.263388 2.143236 -0.506460 6 6 0 0.669338 1.301103 -0.169829 7 6 0 1.414634 0.093921 0.318299 8 1 0 2.474555 0.126866 0.004251 9 1 0 1.265079 2.142289 -0.506315 10 1 0 1.423630 0.106826 1.429065 11 6 0 0.769927 -1.214536 -0.175649 12 6 0 -0.770832 -1.214033 -0.175434 13 1 0 1.124539 -1.414429 -1.205751 14 1 0 1.141504 -2.053445 0.441469 15 1 0 -1.142781 -2.052465 0.442111 16 1 0 -1.125849 -1.414106 -1.205360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008552 2.5802369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156161 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859151 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871822 0.000000 0.000000 0.000000 14 H 0.000000 0.877797 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871828 Mulliken charges: 1 1 C -0.254795 2 H 0.140846 3 H 0.128691 4 C -0.156155 5 H 0.134427 6 C -0.156161 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140849 11 C -0.243391 12 C -0.243393 13 H 0.128178 14 H 0.122203 15 H 0.122204 16 H 0.128172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014742 4 C -0.021728 6 C -0.021733 7 C 0.014745 11 C 0.006990 12 C 0.006983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656747348D+02 E-N=-2.509985828737D+02 KE=-2.116451029600D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|SL7514|02-Mar-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.0878970351,1.4147227348,0.3176619085|H,0.174334469 4,1.4239939375,1.425135035|H,0.0991669149,2.4745974277,0.0019290736|C, 1.2607079045,0.6702472011,-0.2491653655|H,2.0773541576,1.2665726995,-0 .6405883592|C,1.2622369853,-0.6674075884,-0.2491265286|C,0.0910885456, -1.4145032371,0.3176921237|H,0.1048045671,-2.474389183,0.0020986148|H, 2.0802409387,-1.2618926331,-0.6405101957|H,0.1774023103,-1.4234256507, 1.425175419|C,-1.2481297535,-0.7717993725,-0.0886523963|C,-1.249942738 3,0.7689591037,-0.0883924732|H,-1.5151399884,-1.1267631877,-1.10330616 75|H,-2.0438495385,-1.1446133287,0.5825502337|H,-2.0462813028,1.139670 2887,0.5832429241|H,-1.5181935071,1.1236227883,-1.1028228464||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.155e-009|RMSF=3.100e-0 05|Dipole=-0.1779368,-0.0001719,0.097903|PG=C01 [X(C6H10)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:46:31 2017. 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\sl7514\Desktop\Transition States Lab\Exercise 1\Product Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0878970351,1.4147227348,0.3176619085 H,0,0.1743344694,1.4239939375,1.425135035 H,0,0.0991669149,2.4745974277,0.0019290736 C,0,1.2607079045,0.6702472011,-0.2491653655 H,0,2.0773541576,1.2665726995,-0.6405883592 C,0,1.2622369853,-0.6674075884,-0.2491265286 C,0,0.0910885456,-1.4145032371,0.3176921237 H,0,0.1048045671,-2.474389183,0.0020986148 H,0,2.0802409387,-1.2618926331,-0.6405101957 H,0,0.1774023103,-1.4234256507,1.425175419 C,0,-1.2481297535,-0.7717993725,-0.0886523963 C,0,-1.2499427383,0.7689591037,-0.0883924732 H,0,-1.5151399884,-1.1267631877,-1.1033061675 H,0,-2.0438495385,-1.1446133287,0.5825502337 H,0,-2.0462813028,1.1396702887,0.5832429241 H,0,-1.5181935071,1.1236227883,-1.1028228464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5408 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0107 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6604 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.5087 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0822 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 109.5984 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 111.8011 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8864 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8074 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3058 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.8063 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 123.3062 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.8872 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 111.083 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 108.6622 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 111.7965 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 106.0112 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 109.5992 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.5098 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 114.728 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 108.5177 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 108.9605 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.6838 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 114.7298 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 108.9593 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 108.5182 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 109.646 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 108.6832 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 105.9341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3624 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4287 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.8816 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3273 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 138.6593 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -41.5496 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) -81.1794 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) 42.161 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 157.0711 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) 162.9235 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) -73.7361 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 41.174 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,11) 39.3052 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,15) 162.6456 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,16) -82.4443 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.0029 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.7769 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 179.78 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 0.0002 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 164.3313 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -79.4225 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) 41.5554 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -15.875 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 100.3711 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) -138.651 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) -39.3366 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 82.4122 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -162.6769 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -162.9533 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) -41.2045 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 73.7064 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 81.148 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -157.1032 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -42.1923 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,1) 0.0215 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -122.9506 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 121.6812 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) -121.6368 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 115.391 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0229 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) 122.9942 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.022 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -115.3462 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 0.087897 1.414723 0.317662 2 1 0 0.174334 1.423994 1.425135 3 1 0 0.099167 2.474597 0.001929 4 6 0 1.260708 0.670247 -0.249165 5 1 0 2.077354 1.266573 -0.640588 6 6 0 1.262237 -0.667408 -0.249127 7 6 0 0.091089 -1.414503 0.317692 8 1 0 0.104805 -2.474389 0.002099 9 1 0 2.080241 -1.261893 -0.640510 10 1 0 0.177402 -1.423426 1.425175 11 6 0 -1.248130 -0.771799 -0.088652 12 6 0 -1.249943 0.768959 -0.088392 13 1 0 -1.515140 -1.126763 -1.103306 14 1 0 -2.043850 -1.144613 0.582550 15 1 0 -2.046281 1.139670 0.583243 16 1 0 -1.518194 1.123623 -1.102823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133453 2.160534 0.000000 5 H 2.213172 2.813091 2.405281 1.084310 0.000000 6 C 2.456744 2.891478 3.359755 1.337656 2.134933 7 C 2.829228 3.048020 3.901907 2.456730 3.471559 8 H 3.901930 4.150573 4.948990 3.359760 4.277709 9 H 3.471570 3.887590 4.277703 2.134935 2.528467 10 H 3.047898 2.847421 4.150462 2.891442 3.887581 11 C 2.594405 3.022659 3.516035 2.898194 3.939345 12 C 1.540034 2.179083 2.176570 2.517729 3.409317 13 H 3.323857 3.969093 4.098455 3.415280 4.341449 14 H 3.341364 3.496860 4.245978 3.860773 4.928915 15 H 2.168157 2.391810 2.592856 3.442301 4.303282 16 H 2.163803 3.057032 2.379383 2.942206 3.627955 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160543 1.105959 0.000000 9 H 1.084308 2.213181 2.405295 0.000000 10 H 2.133475 1.110878 1.770577 2.813173 0.000000 11 C 2.517656 1.540029 2.176575 3.409221 2.179090 12 C 2.898281 2.594374 3.516083 3.939456 3.022375 13 H 2.941845 2.163793 2.379545 3.627562 3.057111 14 H 3.442328 2.168168 2.592671 4.303226 2.392010 15 H 3.860656 3.341058 4.245742 4.928820 3.496152 16 H 3.415755 3.324114 4.098861 4.342021 3.969040 11 12 13 14 15 11 C 0.000000 12 C 1.540760 0.000000 13 H 1.107617 2.166597 0.000000 14 H 1.105746 2.177662 1.766908 0.000000 15 H 2.177661 1.105747 2.874592 2.284285 0.000000 16 H 2.166587 1.107616 2.250388 2.874316 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414594 0.095015 0.318196 2 1 0 -1.423791 0.108072 1.428961 3 1 0 -2.474434 0.128732 0.003951 4 6 0 -0.668317 1.301602 -0.169903 5 1 0 -1.263388 2.143236 -0.506460 6 6 0 0.669338 1.301103 -0.169829 7 6 0 1.414634 0.093921 0.318299 8 1 0 2.474555 0.126866 0.004251 9 1 0 1.265079 2.142289 -0.506315 10 1 0 1.423630 0.106826 1.429065 11 6 0 0.769927 -1.214536 -0.175649 12 6 0 -0.770832 -1.214033 -0.175434 13 1 0 1.124539 -1.414429 -1.205751 14 1 0 1.141504 -2.053445 0.441469 15 1 0 -1.142781 -2.052465 0.442111 16 1 0 -1.125849 -1.414106 -1.205360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008552 2.5802369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656747348 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\sl7514\Desktop\Transition States Lab\Exercise 1\Product Optimisation.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) = -0.178023352942E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156161 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859151 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871822 0.000000 0.000000 0.000000 14 H 0.000000 0.877797 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871828 Mulliken charges: 1 1 C -0.254795 2 H 0.140846 3 H 0.128691 4 C -0.156155 5 H 0.134427 6 C -0.156161 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140849 11 C -0.243391 12 C -0.243393 13 H 0.128178 14 H 0.122203 15 H 0.122204 16 H 0.128172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014742 4 C -0.021728 6 C -0.021733 7 C 0.014745 11 C 0.006990 12 C 0.006983 APT charges: 1 1 C -0.271756 2 H 0.129667 3 H 0.129019 4 C -0.143329 5 H 0.146463 6 C -0.143344 7 C -0.271747 8 H 0.129018 9 H 0.146465 10 H 0.129669 11 C -0.218682 12 C -0.218683 13 H 0.116736 14 H 0.111873 15 H 0.111869 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013070 4 C 0.003134 6 C 0.003121 7 C -0.013060 11 C 0.009927 12 C 0.009921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656747348D+02 E-N=-2.509985828727D+02 KE=-2.116451029619D+01 Exact polarizability: 57.668 -0.007 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.006 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 --- -43.2560 -2.4233 -0.8208 -0.0043 0.2581 0.6736 Low frequencies --- 3.2287 170.1316 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6168666 2.1082862 5.5104643 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 -- -43.2552 170.1316 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 3 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 8 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 9 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 10 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 13 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 14 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 15 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 16 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 8 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 9 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 10 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 13 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 15 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 16 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 7 8 9 A A A Frequencies -- 746.6215 776.8240 910.6712 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 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 8 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 9 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 10 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 12 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 14 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 15 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 16 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.0246 939.2884 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 2 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 -0.31 0.11 0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 7 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 8 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 9 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 13 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 14 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 15 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 16 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4736 1048.8266 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 3 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 8 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 9 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 11 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 12 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 13 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 14 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 15 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 16 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7039 1143.1410 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 2 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 3 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 4 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 5 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 6 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 7 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 8 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 9 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 10 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 13 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 14 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 15 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 16 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2744 1173.3466 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 3 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 8 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 9 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.29 0.21 -0.05 10 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 13 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 14 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 15 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 16 1 0.26 -0.24 -0.08 0.01 0.02 0.02 -0.06 -0.01 -0.02 22 23 24 A A A Frequencies -- 1240.6959 1258.4825 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 2 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 3 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 7 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 8 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 9 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 10 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 13 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 15 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 -0.01 -0.01 2 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 3 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 8 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.28 -0.03 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 11 6 0.03 -0.05 -0.01 0.04 0.02 0.01 -0.02 0.05 0.02 12 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 13 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 0.29 -0.36 0.19 14 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 15 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 16 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 -0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3788 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 0.02 0.02 -0.01 0.04 0.15 -0.02 2 1 0.12 0.34 0.01 -0.02 0.14 -0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 0.01 0.19 0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 -0.08 -0.10 0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 0.43 0.24 -0.10 -0.14 -0.12 0.07 6 6 -0.02 -0.03 0.00 -0.08 0.10 -0.04 0.00 -0.05 0.01 7 6 0.00 0.16 -0.01 0.02 -0.02 0.01 -0.04 0.15 -0.02 8 1 0.05 -0.41 0.12 0.01 -0.19 -0.02 0.00 -0.41 0.01 9 1 0.19 -0.13 0.07 0.43 -0.24 0.10 0.14 -0.12 0.07 10 1 0.12 -0.34 -0.01 -0.02 -0.14 0.01 0.04 -0.27 -0.01 11 6 -0.04 -0.08 -0.01 0.06 0.06 0.02 0.08 0.00 0.01 12 6 -0.04 0.08 0.01 0.06 -0.06 -0.02 -0.08 0.00 0.01 13 1 0.22 0.03 0.07 -0.28 -0.12 -0.07 -0.17 -0.15 -0.03 14 1 0.16 -0.02 -0.09 -0.24 -0.12 -0.01 -0.26 -0.23 -0.13 15 1 0.16 0.02 0.09 -0.24 0.12 0.01 0.26 -0.23 -0.13 16 1 0.22 -0.03 -0.07 -0.28 0.12 0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4528 1786.2609 2655.9742 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 2 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 3 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 4 6 0.06 0.10 -0.04 0.59 0.06 -0.02 0.00 0.00 0.00 5 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 8 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 9 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 10 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 13 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 14 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 15 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 16 1 -0.32 0.18 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1399 2675.5286 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5776 7.1256 94.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 8 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 9 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 12 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 13 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 14 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 15 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 16 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.9557 2741.0032 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6558 43.8247 35.2428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 3 1 0.11 -0.01 0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 8 1 0.11 0.01 -0.03 0.50 0.01 -0.16 0.12 0.00 -0.04 9 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 10 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 11 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 13 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 14 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 15 1 0.16 0.38 -0.29 -0.02 -0.05 0.04 0.15 0.35 -0.27 16 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4813 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 2 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 3 1 0.49 -0.02 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 7 6 0.04 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 8 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 9 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 10 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 14 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 15 1 0.05 0.13 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 16 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58143 392.26211 699.44788 X 0.00495 0.99999 0.00000 Y 0.99998 -0.00495 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631272D-49 -49.199784 -113.286688 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184075D-61 -61.735004 -142.150101 Vib (Bot) 1 0.118448D+01 0.073527 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017305 -0.000095361 -0.000000772 2 1 0.000019107 -0.000004903 0.000014362 3 1 -0.000002492 0.000051328 -0.000024257 4 6 -0.000050459 -0.000060821 0.000013296 5 1 0.000024753 0.000017074 -0.000001866 6 6 -0.000050569 0.000060789 0.000013094 7 6 -0.000017485 0.000095209 -0.000000490 8 1 -0.000002410 -0.000051349 -0.000024170 9 1 0.000024799 -0.000017032 -0.000001899 10 1 0.000019052 0.000004989 0.000014295 11 6 0.000037808 0.000025010 0.000007953 12 6 0.000037897 -0.000024914 0.000008082 13 1 -0.000002301 -0.000003554 -0.000015780 14 1 -0.000009025 0.000004296 0.000006866 15 1 -0.000008915 -0.000004326 0.000007003 16 1 -0.000002453 0.000003566 -0.000015719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095361 RMS 0.000031003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067811 RMS 0.000016194 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D42 D36 D41 D35 D9 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16988 Angle between quadratic step and forces= 71.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018984 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R11 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R12 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R13 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R14 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 A1 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A2 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A3 1.91129 0.00001 0.00000 0.00019 0.00019 1.91147 A4 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A5 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A6 1.95130 0.00001 0.00000 0.00009 0.00009 1.95139 A7 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A8 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A9 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A10 2.09101 0.00000 0.00000 -0.00005 -0.00005 2.09096 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A12 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A13 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A14 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A15 1.95122 0.00001 0.00000 0.00001 0.00001 1.95123 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A17 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A18 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A19 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A20 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A21 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A22 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A23 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A25 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A26 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A28 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -1.75165 0.00001 0.00000 0.00049 0.00049 -1.75117 D2 1.38629 0.00000 0.00000 0.00019 0.00019 1.38649 D3 0.27719 0.00000 0.00000 0.00041 0.00041 0.27759 D4 -2.86805 0.00000 0.00000 0.00011 0.00011 -2.86794 D5 2.42006 0.00000 0.00000 0.00031 0.00031 2.42037 D6 -0.72518 -0.00001 0.00000 0.00002 0.00002 -0.72516 D7 -1.41685 0.00001 0.00000 -0.00020 -0.00020 -1.41705 D8 0.73585 0.00000 0.00000 -0.00024 -0.00024 0.73561 D9 2.74141 0.00001 0.00000 -0.00021 -0.00021 2.74120 D10 2.84355 0.00000 0.00000 -0.00030 -0.00030 2.84325 D11 -1.28694 -0.00001 0.00000 -0.00033 -0.00033 -1.28727 D12 0.71862 0.00000 0.00000 -0.00031 -0.00031 0.71832 D13 0.68601 0.00001 0.00000 -0.00023 -0.00023 0.68577 D14 2.83870 0.00000 0.00000 -0.00027 -0.00027 2.83843 D15 -1.43892 0.00000 0.00000 -0.00024 -0.00024 -1.43916 D16 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D17 -3.13770 0.00001 0.00000 0.00032 0.00032 -3.13738 D18 3.13775 -0.00001 0.00000 -0.00027 -0.00027 3.13749 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D20 2.86812 0.00000 0.00000 -0.00004 -0.00004 2.86808 D21 -1.38618 0.00000 0.00000 -0.00009 -0.00009 -1.38627 D22 0.72528 0.00001 0.00000 0.00008 0.00008 0.72536 D23 -0.27707 0.00000 0.00000 -0.00029 -0.00029 -0.27736 D24 1.75181 -0.00001 0.00000 -0.00034 -0.00034 1.75147 D25 -2.41992 0.00000 0.00000 -0.00017 -0.00017 -2.42008 D26 -0.68655 -0.00001 0.00000 -0.00031 -0.00031 -0.68686 D27 1.43836 0.00000 0.00000 -0.00031 -0.00031 1.43805 D28 -2.83925 0.00000 0.00000 -0.00027 -0.00027 -2.83952 D29 -2.84407 0.00000 0.00000 -0.00022 -0.00022 -2.84429 D30 -0.71915 0.00000 0.00000 -0.00022 -0.00022 -0.71937 D31 1.28642 0.00001 0.00000 -0.00018 -0.00018 1.28624 D32 1.41630 -0.00001 0.00000 -0.00034 -0.00034 1.41596 D33 -2.74197 -0.00001 0.00000 -0.00035 -0.00035 -2.74232 D34 -0.73639 0.00000 0.00000 -0.00030 -0.00030 -0.73670 D35 0.00038 0.00000 0.00000 0.00037 0.00037 0.00075 D36 -2.14589 0.00000 0.00000 0.00035 0.00035 -2.14554 D37 2.12374 0.00000 0.00000 0.00038 0.00038 2.12412 D38 -2.12296 0.00000 0.00000 0.00039 0.00039 -2.12258 D39 2.01395 0.00000 0.00000 0.00036 0.00036 2.01432 D40 0.00040 0.00000 0.00000 0.00039 0.00039 0.00079 D41 2.14665 0.00000 0.00000 0.00040 0.00040 2.14705 D42 0.00038 0.00000 0.00000 0.00038 0.00038 0.00076 D43 -2.01317 0.00000 0.00000 0.00041 0.00041 -2.01276 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.889578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,12) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5408 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1057 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0107 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6604 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.5087 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0822 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.5984 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.8011 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8864 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8074 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3058 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8063 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3062 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8872 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.083 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6622 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.7965 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0112 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.5992 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.5098 -DE/DX = 0.0 ! ! A19 A(7,11,12) 114.728 -DE/DX = 0.0 ! ! A20 A(7,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(7,11,14) 108.9605 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6838 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,12,11) 114.7298 -DE/DX = 0.0 ! ! A26 A(1,12,15) 108.9593 -DE/DX = 0.0 ! ! A27 A(1,12,16) 108.5182 -DE/DX = 0.0 ! ! A28 A(11,12,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,12,16) 108.6832 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3624 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4287 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8816 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3273 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 138.6593 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -41.5496 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -81.1794 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 42.161 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 157.0711 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 162.9235 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -73.7361 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 41.174 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) 39.3052 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 162.6456 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) -82.4443 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0029 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7769 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.78 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0002 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3313 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4225 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) 41.5554 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.875 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3711 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) -138.651 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -39.3366 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 82.4122 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -162.6769 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -162.9533 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -41.2045 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 73.7064 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 81.148 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -157.1032 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -42.1923 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0215 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -122.9506 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 121.6812 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -121.6368 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 115.391 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0229 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 122.9942 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.022 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 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 Thu Mar 02 11:46:35 2017.