Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10020. 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 22-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Product Min PM6 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.089 -1.40859 0.32665 C -1.24841 -0.76936 -0.09235 C -1.24704 0.77154 -0.09246 C 0.09145 1.40842 0.32669 C 1.25923 0.66783 -0.25685 C 1.25806 -0.67001 -0.25688 H 0.17585 -1.39574 1.43443 H -1.50577 -1.12534 -1.1092 H -1.50358 1.12785 -1.10939 H 0.10573 2.47439 0.03161 H 2.06983 1.26461 -0.65959 H 2.06762 -1.26818 -0.65965 H 0.17821 1.39533 1.43447 H -2.04797 1.14525 0.57186 H -2.04989 -1.14155 0.57216 H 0.10141 -2.47456 0.03149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5404 estimate D2E/DX2 ! ! R2 R(1,6) 1.5009 estimate D2E/DX2 ! ! R3 R(1,7) 1.1112 estimate D2E/DX2 ! ! R4 R(1,16) 1.1062 estimate D2E/DX2 ! ! R5 R(2,3) 1.5409 estimate D2E/DX2 ! ! R6 R(2,8) 1.1077 estimate D2E/DX2 ! ! R7 R(2,15) 1.1057 estimate D2E/DX2 ! ! R8 R(3,4) 1.5404 estimate D2E/DX2 ! ! R9 R(3,9) 1.1077 estimate D2E/DX2 ! ! R10 R(3,14) 1.1057 estimate D2E/DX2 ! ! R11 R(4,5) 1.5009 estimate D2E/DX2 ! ! R12 R(4,10) 1.1062 estimate D2E/DX2 ! ! R13 R(4,13) 1.1112 estimate D2E/DX2 ! ! R14 R(5,6) 1.3378 estimate D2E/DX2 ! ! R15 R(5,11) 1.0842 estimate D2E/DX2 ! ! R16 R(6,12) 1.0842 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4874 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5248 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.6977 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.7238 estimate D2E/DX2 ! ! A5 A(6,1,16) 111.2072 estimate D2E/DX2 ! ! A6 A(7,1,16) 106.0377 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.4702 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.5462 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.0382 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.7551 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.713 estimate D2E/DX2 ! ! A12 A(8,2,15) 105.9691 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.4693 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.7553 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.7131 estimate D2E/DX2 ! ! A16 A(4,3,9) 108.546 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.0389 estimate D2E/DX2 ! ! A18 A(9,3,14) 105.9693 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.4853 estimate D2E/DX2 ! ! A20 A(3,4,10) 109.698 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5253 estimate D2E/DX2 ! ! A22 A(5,4,10) 111.2075 estimate D2E/DX2 ! ! A23 A(5,4,13) 108.7247 estimate D2E/DX2 ! ! A24 A(10,4,13) 106.0379 estimate D2E/DX2 ! ! A25 A(4,5,6) 119.5221 estimate D2E/DX2 ! ! A26 A(4,5,11) 117.0358 estimate D2E/DX2 ! ! A27 A(6,5,11) 123.442 estimate D2E/DX2 ! ! A28 A(1,6,5) 119.5226 estimate D2E/DX2 ! ! A29 A(1,6,12) 117.0354 estimate D2E/DX2 ! ! A30 A(5,6,12) 123.4419 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -40.4439 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 81.2437 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -163.748 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 79.929 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -158.3835 estimate D2E/DX2 ! ! D6 D(7,1,2,15) -43.3752 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -164.0758 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -42.3883 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 72.62 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 42.7355 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -137.362 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -78.1069 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 101.7956 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 165.5072 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -14.5903 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0095 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 121.5627 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -122.9503 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -121.5825 estimate D2E/DX2 ! ! D20 D(8,2,3,9) -0.0103 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 115.4766 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 122.931 estimate D2E/DX2 ! ! D23 D(15,2,3,9) -115.4968 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -0.0099 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 40.4577 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 164.0889 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -79.9152 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -81.2292 estimate D2E/DX2 ! ! D29 D(9,3,4,10) 42.402 estimate D2E/DX2 ! ! D30 D(9,3,4,13) 158.3979 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 163.762 estimate D2E/DX2 ! ! D32 D(14,3,4,10) -72.6068 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 43.3891 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -42.738 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 137.3583 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -165.5089 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 14.5874 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 78.1042 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -101.7995 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -0.0013 estimate D2E/DX2 ! ! D41 D(4,5,6,12) -179.8972 estimate D2E/DX2 ! ! D42 D(11,5,6,1) 179.8959 estimate D2E/DX2 ! ! D43 D(11,5,6,12) 0.0 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 0.089000 -1.408592 0.326652 2 6 0 -1.248407 -0.769363 -0.092353 3 6 0 -1.247035 0.771542 -0.092455 4 6 0 0.091447 1.408421 0.326690 5 6 0 1.259226 0.667829 -0.256853 6 6 0 1.258055 -0.670008 -0.256882 7 1 0 0.175849 -1.395739 1.434426 8 1 0 -1.505767 -1.125342 -1.109195 9 1 0 -1.503578 1.127847 -1.109390 10 1 0 0.105727 2.474392 0.031610 11 1 0 2.069831 1.264606 -0.659591 12 1 0 2.067615 -1.268184 -0.659647 13 1 0 0.178208 1.395331 1.434466 14 1 0 -2.047970 1.145249 0.571864 15 1 0 -2.049894 -1.141553 0.572155 16 1 0 0.101405 -2.474564 0.031493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540401 0.000000 3 C 2.591066 1.540906 0.000000 4 C 2.817014 2.591052 1.540400 0.000000 5 C 2.453860 2.894962 2.513787 1.500902 0.000000 6 C 1.500902 2.513820 2.894923 2.453854 1.337838 7 H 1.111248 2.179887 3.008832 3.016209 2.879660 8 H 2.164525 1.107666 2.167688 3.321568 3.403988 9 H 3.321452 2.167691 1.107666 2.164521 2.927716 10 H 3.894213 3.517242 2.178315 1.106151 2.162739 11 H 3.470210 3.933128 3.400934 2.215273 1.084168 12 H 2.215269 3.400977 3.933077 3.470204 2.136324 13 H 3.016156 3.008705 2.179889 1.111245 2.135045 14 H 3.338993 2.178583 1.105655 2.169441 3.442709 15 H 2.169435 1.105657 2.178582 3.338856 3.861527 16 H 1.106151 2.178311 3.517223 3.894202 3.361298 6 7 8 9 10 6 C 0.000000 7 H 2.135036 0.000000 8 H 2.927880 3.061202 0.000000 9 H 3.403773 3.957267 2.253190 0.000000 10 H 3.361300 4.117126 4.105659 2.388499 0.000000 11 H 2.136325 3.879370 4.324222 3.604202 2.408121 12 H 1.084169 2.824923 3.604380 4.323963 4.281789 13 H 2.879645 2.791071 3.957243 3.061234 1.771336 14 H 3.861577 3.485112 2.876722 1.767281 2.587838 15 H 3.442700 2.400428 1.767279 2.876844 4.244284 16 H 2.162735 1.771335 2.388424 4.105478 4.948958 11 12 13 14 15 11 H 0.000000 12 H 2.532791 0.000000 13 H 2.824960 3.879366 0.000000 14 H 4.299653 4.927405 2.400519 0.000000 15 H 4.927366 4.299680 3.484795 2.286803 0.000000 16 H 4.281786 2.408113 4.117077 4.244392 2.587918 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 1.408496 0.094404 0.327997 2 6 0 0.770682 -1.212120 -0.180945 3 6 0 -0.770224 -1.212380 -0.181040 4 6 0 -1.408518 0.093853 0.328044 5 6 0 -0.669176 1.299368 -0.174764 6 6 0 0.668661 1.299621 -0.174798 7 1 0 1.395569 0.105771 1.439112 8 1 0 1.126918 -1.399418 -1.212904 9 1 0 -1.126272 -1.399612 -1.213076 10 1 0 -2.474508 0.127018 0.034556 11 1 0 -1.266821 2.134830 -0.521528 12 1 0 1.265970 2.135311 -0.521593 13 1 0 -1.395502 0.105160 1.439156 14 1 0 -1.143068 -2.056997 0.427303 15 1 0 1.143734 -2.056510 0.427590 16 1 0 2.474450 0.127967 0.034423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174039 4.6014069 2.5921551 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 146.5306894984 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=895192. 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) = -0.175975450691E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859087 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.254887 2 C -0.243538 3 C -0.243537 4 C -0.254887 5 C -0.156310 6 C -0.156307 7 H 0.140912 8 H 0.128370 9 H 0.128372 10 H 0.128597 11 H 0.134607 12 H 0.134607 13 H 0.140913 14 H 0.122245 15 H 0.122246 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C 0.007078 3 C 0.007081 4 C 0.014623 5 C -0.021702 6 C -0.021700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465306894984D+02 E-N=-2.511304758581D+02 KE=-2.116452753936D+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 0.000016734 -0.000210284 -0.000189268 2 6 0.000001276 -0.000068636 0.000115726 3 6 0.000002216 0.000068234 0.000115139 4 6 0.000016448 0.000211075 -0.000189800 5 6 0.000010799 0.000092321 0.000175377 6 6 0.000010224 -0.000092611 0.000175592 7 1 -0.000015948 -0.000075040 -0.000234111 8 1 -0.000008224 0.000016813 0.000080419 9 1 -0.000008280 -0.000016601 0.000080520 10 1 -0.000001984 -0.000219874 -0.000014842 11 1 -0.000055047 -0.000036150 0.000072038 12 1 -0.000054810 0.000036220 0.000071932 13 1 -0.000015728 0.000075085 -0.000233691 14 1 0.000051782 -0.000013355 -0.000004865 15 1 0.000052133 0.000013434 -0.000005155 16 1 -0.000001591 0.000219369 -0.000015013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234111 RMS 0.000105345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235493 RMS 0.000076755 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 0.05805 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 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73089348D-05 EMin= 2.82115325D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571473 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R2 2.83629 -0.00012 0.00000 -0.00036 -0.00036 2.83594 R3 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R4 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R5 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R6 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R7 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R8 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R9 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R10 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R11 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R12 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R13 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R14 2.52815 0.00008 0.00000 0.00015 0.00015 2.52830 R15 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R16 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 A1 1.94582 0.00007 0.00000 0.00220 0.00218 1.94800 A2 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A3 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A4 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A5 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A6 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A7 1.99788 0.00002 0.00000 0.00198 0.00196 1.99985 A8 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A9 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A10 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A11 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A12 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A13 1.99787 0.00002 0.00000 0.00198 0.00196 1.99983 A14 1.89814 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A15 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A16 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A17 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A18 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A19 1.94579 0.00007 0.00000 0.00219 0.00218 1.94797 A20 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A21 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A22 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A23 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A24 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A25 2.08605 0.00003 0.00000 0.00217 0.00215 2.08821 A26 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A27 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A28 2.08606 0.00003 0.00000 0.00217 0.00215 2.08822 A29 2.04265 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A30 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 D1 -0.70588 0.00015 0.00000 0.00825 0.00825 -0.69763 D2 1.41797 0.00008 0.00000 0.00865 0.00866 1.42662 D3 -2.85794 0.00008 0.00000 0.00769 0.00769 -2.85025 D4 1.39502 0.00008 0.00000 0.00874 0.00874 1.40376 D5 -2.76431 0.00002 0.00000 0.00915 0.00914 -2.75517 D6 -0.75704 0.00001 0.00000 0.00818 0.00818 -0.74886 D7 -2.86366 0.00007 0.00000 0.00772 0.00772 -2.85594 D8 -0.73981 0.00001 0.00000 0.00812 0.00812 -0.73169 D9 1.26746 0.00000 0.00000 0.00716 0.00716 1.27462 D10 0.74588 -0.00015 0.00000 -0.00864 -0.00864 0.73724 D11 -2.39742 -0.00010 0.00000 -0.00649 -0.00649 -2.40391 D12 -1.36322 -0.00009 0.00000 -0.00898 -0.00898 -1.37220 D13 1.77667 -0.00003 0.00000 -0.00683 -0.00682 1.76984 D14 2.88864 -0.00007 0.00000 -0.00790 -0.00791 2.88074 D15 -0.25465 -0.00001 0.00000 -0.00575 -0.00575 -0.26040 D16 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D17 2.12167 -0.00002 0.00000 0.00056 0.00056 2.12223 D18 -2.14589 -0.00002 0.00000 -0.00036 -0.00036 -2.14624 D19 -2.12202 0.00002 0.00000 -0.00056 -0.00056 -2.12258 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D21 2.01545 0.00000 0.00000 -0.00092 -0.00092 2.01453 D22 2.14555 0.00002 0.00000 0.00035 0.00035 2.14590 D23 -2.01580 0.00000 0.00000 0.00092 0.00091 -2.01489 D24 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D25 0.70612 -0.00015 0.00000 -0.00825 -0.00825 0.69787 D26 2.86389 -0.00007 0.00000 -0.00771 -0.00772 2.85618 D27 -1.39478 -0.00008 0.00000 -0.00874 -0.00874 -1.40352 D28 -1.41772 -0.00008 0.00000 -0.00865 -0.00865 -1.42637 D29 0.74005 -0.00001 0.00000 -0.00812 -0.00812 0.73193 D30 2.76456 -0.00002 0.00000 -0.00914 -0.00914 2.75542 D31 2.85819 -0.00008 0.00000 -0.00769 -0.00769 2.85050 D32 -1.26723 0.00000 0.00000 -0.00716 -0.00716 -1.27439 D33 0.75728 -0.00001 0.00000 -0.00818 -0.00818 0.74910 D34 -0.74592 0.00015 0.00000 0.00864 0.00864 -0.73728 D35 2.39735 0.00010 0.00000 0.00648 0.00649 2.40384 D36 -2.88867 0.00007 0.00000 0.00790 0.00791 -2.88077 D37 0.25460 0.00001 0.00000 0.00575 0.00575 0.26035 D38 1.36318 0.00009 0.00000 0.00898 0.00898 1.37215 D39 -1.77674 0.00003 0.00000 0.00683 0.00682 -1.76991 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -3.13980 -0.00006 0.00000 -0.00230 -0.00230 3.14109 D42 3.13978 0.00006 0.00000 0.00229 0.00230 -3.14111 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021675 0.001800 NO RMS Displacement 0.005712 0.001200 NO Predicted change in Energy=-8.726032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088792 -1.411351 0.323239 2 6 0 -1.248711 -0.769429 -0.090782 3 6 0 -1.247339 0.771609 -0.090886 4 6 0 0.091243 1.411181 0.323277 5 6 0 1.260666 0.667868 -0.252988 6 6 0 1.259495 -0.670050 -0.253018 7 1 0 0.174749 -1.407208 1.430765 8 1 0 -1.510132 -1.124783 -1.106671 9 1 0 -1.507942 1.127295 -1.106868 10 1 0 0.105363 2.474617 0.020394 11 1 0 2.073006 1.263683 -0.653295 12 1 0 2.070792 -1.267267 -0.653352 13 1 0 0.177127 1.406801 1.430806 14 1 0 -2.046257 1.145028 0.575900 15 1 0 -2.048179 -1.141334 0.576193 16 1 0 0.101041 -2.474788 0.020276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540257 0.000000 3 C 2.592694 1.541039 0.000000 4 C 2.822534 2.592679 1.540255 0.000000 5 C 2.455296 2.896396 2.515378 1.500714 0.000000 6 C 1.500714 2.515411 2.896357 2.455290 1.337919 7 H 1.110864 2.179014 3.014132 3.029326 2.884472 8 H 2.164098 1.107541 2.167298 3.322690 3.408767 9 H 3.322574 2.167302 1.107542 2.164094 2.933492 10 H 3.897786 3.517060 2.177710 1.105818 2.161897 11 H 3.470812 3.934943 3.403400 2.214234 1.084038 12 H 2.214230 3.403444 3.934892 3.470807 2.135730 13 H 3.029272 3.014004 2.179017 1.110862 2.134301 14 H 3.340262 2.178461 1.105583 2.168770 3.442452 15 H 2.168765 1.105584 2.178460 3.340124 3.861244 16 H 1.105818 2.177708 3.517041 3.897776 3.360906 6 7 8 9 10 6 C 0.000000 7 H 2.134291 0.000000 8 H 2.933656 3.058948 0.000000 9 H 3.408551 3.961658 2.252079 0.000000 10 H 3.360908 4.130680 4.103142 2.385110 0.000000 11 H 2.135731 3.883341 4.330034 3.612135 2.406623 12 H 1.084038 2.821011 3.612314 4.329774 4.280016 13 H 2.884457 2.814009 3.961634 3.058982 1.770492 14 H 3.861296 3.489637 2.875850 1.766863 2.589568 15 H 3.442441 2.396328 1.766861 2.875975 4.245204 16 H 2.161893 1.770491 2.385037 4.102960 4.949406 11 12 13 14 15 11 H 0.000000 12 H 2.530951 0.000000 13 H 2.821049 3.883339 0.000000 14 H 4.300386 4.927506 2.396419 0.000000 15 H 4.927465 4.300414 3.489318 2.286363 0.000000 16 H 4.280012 2.406616 4.130631 4.245312 2.589650 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 1.411257 0.094509 0.324047 2 6 0 0.770729 -1.212866 -0.178833 3 6 0 -0.770310 -1.213099 -0.178930 4 6 0 -1.411276 0.094003 0.324094 5 6 0 -0.669196 1.300237 -0.172354 6 6 0 0.668723 1.300468 -0.172388 7 1 0 1.407040 0.105944 1.434844 8 1 0 1.126340 -1.405151 -1.209956 9 1 0 -1.125739 -1.405307 -1.210130 10 1 0 -2.474730 0.127305 0.022782 11 1 0 -1.265866 2.136986 -0.517277 12 1 0 1.265085 2.137426 -0.517343 13 1 0 -1.406969 0.105373 1.434890 14 1 0 -1.142883 -2.055353 0.432718 15 1 0 1.143480 -2.054901 0.433008 16 1 0 2.474676 0.128172 0.022647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127992 4.6016614 2.5870686 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 146.5042086545 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000008 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177226893919E-02 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 0.000043879 0.000104559 -0.000046841 2 6 0.000045555 0.000075351 0.000031722 3 6 0.000045699 -0.000075571 0.000031559 4 6 0.000043581 -0.000104402 -0.000047010 5 6 -0.000185579 -0.000174655 -0.000031943 6 6 -0.000185400 0.000174958 -0.000031814 7 1 0.000035326 -0.000047846 0.000007129 8 1 -0.000019707 0.000005557 -0.000014233 9 1 -0.000019701 -0.000005528 -0.000014183 10 1 -0.000004748 -0.000014941 -0.000085951 11 1 0.000098345 0.000024713 0.000100639 12 1 0.000098373 -0.000024875 0.000100599 13 1 0.000035468 0.000047748 0.000007232 14 1 -0.000013290 -0.000024175 0.000039600 15 1 -0.000013044 0.000024282 0.000039519 16 1 -0.000004759 0.000014825 -0.000086024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185579 RMS 0.000071988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199986 RMS 0.000042540 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= -1.25D-05 DEPred=-8.73D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3220D-01 Trust test= 1.43D+00 RLast= 4.41D-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 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27260 0.28577 0.30462 Eigenvalues --- 0.31565 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34017 0.35495 Eigenvalues --- 0.36082 0.56119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.90383102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81824 -0.81824 Iteration 1 RMS(Cart)= 0.00789517 RMS(Int)= 0.00003150 Iteration 2 RMS(Cart)= 0.00003818 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R2 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R3 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R4 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R5 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R6 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R7 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R8 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R9 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R10 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R11 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R12 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R13 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R14 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R15 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R16 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04869 A1 1.94800 0.00005 0.00178 0.00101 0.00277 1.95077 A2 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A3 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A4 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A5 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A6 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A7 1.99985 -0.00002 0.00161 0.00062 0.00219 2.00204 A8 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A9 1.90242 0.00001 -0.00054 -0.00016 -0.00068 1.90173 A10 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A11 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A12 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A13 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A14 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A15 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A16 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A17 1.90243 0.00001 -0.00054 -0.00015 -0.00069 1.90174 A18 1.84912 0.00000 -0.00032 0.00014 -0.00018 1.84894 A19 1.94797 0.00005 0.00178 0.00101 0.00277 1.95073 A20 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A21 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A22 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A23 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A24 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A25 2.08821 0.00001 0.00176 0.00073 0.00245 2.09066 A26 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A27 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A28 2.08822 0.00001 0.00176 0.00073 0.00245 2.09067 A29 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A30 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 D1 -0.69763 0.00004 0.00675 0.00309 0.00985 -0.68778 D2 1.42662 0.00002 0.00708 0.00344 0.01052 1.43715 D3 -2.85025 0.00004 0.00629 0.00368 0.00999 -2.84026 D4 1.40376 0.00003 0.00715 0.00391 0.01106 1.41482 D5 -2.75517 0.00000 0.00748 0.00425 0.01173 -2.74344 D6 -0.74886 0.00002 0.00669 0.00450 0.01119 -0.73767 D7 -2.85594 0.00004 0.00632 0.00402 0.01034 -2.84561 D8 -0.73169 0.00001 0.00665 0.00437 0.01101 -0.72068 D9 1.27462 0.00003 0.00586 0.00461 0.01047 1.28509 D10 0.73724 -0.00004 -0.00707 -0.00323 -0.01031 0.72693 D11 -2.40391 -0.00007 -0.00531 -0.00911 -0.01442 -2.41833 D12 -1.37220 -0.00004 -0.00734 -0.00438 -0.01172 -1.38392 D13 1.76984 -0.00007 -0.00558 -0.01026 -0.01584 1.75401 D14 2.88074 -0.00002 -0.00647 -0.00398 -0.01046 2.87028 D15 -0.26040 -0.00006 -0.00471 -0.00986 -0.01458 -0.27498 D16 -0.00017 0.00000 0.00000 0.00000 -0.00001 -0.00018 D17 2.12223 0.00000 0.00046 0.00063 0.00108 2.12331 D18 -2.14624 0.00000 -0.00029 0.00029 0.00000 -2.14624 D19 -2.12258 0.00000 -0.00046 -0.00064 -0.00109 -2.12367 D20 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00019 D21 2.01453 0.00000 -0.00075 -0.00034 -0.00108 2.01345 D22 2.14590 0.00000 0.00029 -0.00030 -0.00002 2.14589 D23 -2.01489 0.00000 0.00075 0.00033 0.00107 -2.01382 D24 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D25 0.69787 -0.00004 -0.00675 -0.00308 -0.00984 0.68803 D26 2.85618 -0.00004 -0.00631 -0.00401 -0.01033 2.84585 D27 -1.40352 -0.00003 -0.00715 -0.00390 -0.01105 -1.41456 D28 -1.42637 -0.00002 -0.00708 -0.00343 -0.01051 -1.43689 D29 0.73193 -0.00001 -0.00665 -0.00436 -0.01100 0.72093 D30 2.75542 0.00000 -0.00748 -0.00425 -0.01172 2.74370 D31 2.85050 -0.00004 -0.00629 -0.00368 -0.00998 2.84052 D32 -1.27439 -0.00003 -0.00586 -0.00460 -0.01046 -1.28485 D33 0.74910 -0.00002 -0.00669 -0.00449 -0.01118 0.73792 D34 -0.73728 0.00004 0.00707 0.00322 0.01030 -0.72698 D35 2.40384 0.00007 0.00531 0.00911 0.01442 2.41826 D36 -2.88077 0.00002 0.00647 0.00398 0.01045 -2.87032 D37 0.26035 0.00006 0.00471 0.00986 0.01457 0.27492 D38 1.37215 0.00004 0.00734 0.00437 0.01172 1.38387 D39 -1.76991 0.00007 0.00558 0.01026 0.01584 -1.75408 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 3.14109 0.00004 -0.00188 0.00628 0.00439 -3.13770 D42 -3.14111 -0.00004 0.00188 -0.00628 -0.00440 3.13768 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029294 0.001800 NO RMS Displacement 0.007891 0.001200 NO Predicted change in Energy=-6.932274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088408 -1.414174 0.318299 2 6 0 -1.249569 -0.769252 -0.088824 3 6 0 -1.248196 0.771432 -0.088932 4 6 0 0.090864 1.414004 0.318339 5 6 0 1.261738 0.667714 -0.249919 6 6 0 1.260567 -0.669897 -0.249949 7 1 0 0.174536 -1.421291 1.425659 8 1 0 -1.517035 -1.123895 -1.103379 9 1 0 -1.514840 1.126416 -1.103585 10 1 0 0.104637 2.474258 0.004897 11 1 0 2.078918 1.262457 -0.642102 12 1 0 2.076707 -1.266049 -0.642161 13 1 0 0.176936 1.420880 1.425703 14 1 0 -2.044180 1.143935 0.581933 15 1 0 -2.046095 -1.140240 0.582237 16 1 0 0.100315 -2.474427 0.004774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540083 0.000000 3 C 2.594074 1.540685 0.000000 4 C 2.828179 2.594060 1.540081 0.000000 5 C 2.456386 2.897842 2.517229 1.500271 0.000000 6 C 1.500271 2.517264 2.897801 2.456380 1.337612 7 H 1.110727 2.178735 3.020958 3.045005 2.890245 8 H 2.163996 1.107534 2.166482 3.323786 3.414650 9 H 3.323666 2.166487 1.107534 2.163991 2.940840 10 H 3.901076 3.516108 2.176827 1.105701 2.160420 11 H 3.471146 3.938627 3.408342 2.213092 1.084117 12 H 2.213088 3.408387 3.938575 3.471141 2.134823 13 H 3.044949 3.020826 2.178739 1.110726 2.133487 14 H 3.340861 2.177523 1.105626 2.168140 3.442072 15 H 2.168134 1.105626 2.177522 3.340719 3.860433 16 H 1.105702 2.176825 3.516086 3.901065 3.359587 6 7 8 9 10 6 C 0.000000 7 H 2.133476 0.000000 8 H 2.941008 3.057104 0.000000 9 H 3.414428 3.967603 2.250312 0.000000 10 H 3.359589 4.147138 4.099366 2.380781 0.000000 11 H 2.134824 3.886491 4.340315 3.625820 2.405173 12 H 1.084118 2.813936 3.626005 4.340047 4.277575 13 H 2.890228 2.842172 3.967578 3.057141 1.770176 14 H 3.860488 3.494990 2.874233 1.766770 2.592324 15 H 3.442060 2.391977 1.766769 2.874362 4.245418 16 H 2.160416 1.770175 2.380705 4.099177 4.948687 11 12 13 14 15 11 H 0.000000 12 H 2.528506 0.000000 13 H 2.813975 3.886487 0.000000 14 H 4.302586 4.928300 2.392071 0.000000 15 H 4.928255 4.302613 3.494659 2.284176 0.000000 16 H 4.277572 2.405167 4.147087 4.245528 2.592410 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 1.414080 0.094764 0.318999 2 6 0 0.770557 -1.213957 -0.175960 3 6 0 -0.770127 -1.214196 -0.176061 4 6 0 -1.414099 0.094245 0.319047 5 6 0 -0.669048 1.300997 -0.170300 6 6 0 0.668564 1.301234 -0.170335 7 1 0 1.421123 0.107301 1.429633 8 1 0 1.125466 -1.413205 -1.205995 9 1 0 -1.124846 -1.413362 -1.206177 10 1 0 -2.474372 0.127654 0.007151 11 1 0 -1.264655 2.141754 -0.507480 12 1 0 1.263852 2.142204 -0.507548 13 1 0 -1.421049 0.106711 1.429682 14 1 0 -1.141783 -2.053292 0.440541 15 1 0 1.142393 -2.052827 0.440841 16 1 0 2.474315 0.128541 0.007011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100450 4.6013644 2.5814612 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 146.4775552691 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 -0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177978177899E-02 A.U. after 9 cycles NFock= 8 Conv=0.86D-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 -0.000089284 0.000154492 -0.000018311 2 6 0.000054545 -0.000017379 0.000005477 3 6 0.000054337 0.000017474 0.000005636 4 6 -0.000089452 -0.000154609 -0.000018038 5 6 -0.000029327 -0.000033361 0.000037176 6 6 -0.000029228 0.000033462 0.000037214 7 1 0.000050033 -0.000002672 0.000103228 8 1 0.000003588 -0.000033190 -0.000047328 9 1 0.000003713 0.000033100 -0.000047384 10 1 -0.000029078 0.000153339 -0.000080559 11 1 0.000093296 0.000069012 -0.000041130 12 1 0.000093123 -0.000069179 -0.000041078 13 1 0.000049979 0.000002547 0.000103081 14 1 -0.000053398 0.000024664 0.000041192 15 1 -0.000053528 -0.000024610 0.000041359 16 1 -0.000029319 -0.000153091 -0.000080533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154609 RMS 0.000066613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169510 RMS 0.000041917 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= -7.51D-06 DEPred=-6.93D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 5.0454D-01 1.9455D-01 Trust test= 1.08D+00 RLast= 6.48D-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 0.27300 0.28578 0.30489 Eigenvalues --- 0.32017 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34503 0.35495 Eigenvalues --- 0.37241 0.56189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95024433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06485 -0.00665 -0.05820 Iteration 1 RMS(Cart)= 0.00132326 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91034 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R2 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R3 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R4 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R5 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R6 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R7 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R8 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R9 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R10 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R11 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R12 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R13 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R14 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R15 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R16 2.04869 0.00012 0.00000 0.00037 0.00036 2.04905 A1 1.95077 0.00002 0.00031 0.00020 0.00051 1.95128 A2 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91129 A3 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A4 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A5 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A6 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A7 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A8 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A9 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A10 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A11 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A12 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A13 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A14 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A15 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A16 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A17 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A18 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A19 1.95073 0.00002 0.00031 0.00020 0.00050 1.95124 A20 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A21 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A22 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A23 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A24 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A25 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A26 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A27 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A28 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A29 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A30 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 D1 -0.68778 0.00000 0.00112 0.00051 0.00163 -0.68615 D2 1.43715 0.00000 0.00119 0.00045 0.00163 1.43878 D3 -2.84026 0.00000 0.00110 0.00033 0.00142 -2.83884 D4 1.41482 -0.00001 0.00123 0.00066 0.00189 1.41671 D5 -2.74344 0.00000 0.00129 0.00060 0.00189 -2.74155 D6 -0.73767 -0.00001 0.00120 0.00047 0.00168 -0.73599 D7 -2.84561 0.00000 0.00112 0.00080 0.00192 -2.84369 D8 -0.72068 0.00001 0.00119 0.00074 0.00192 -0.71876 D9 1.28509 0.00000 0.00110 0.00062 0.00171 1.28680 D10 0.72693 0.00000 -0.00117 -0.00055 -0.00173 0.72520 D11 -2.41833 0.00001 -0.00131 -0.00038 -0.00169 -2.42002 D12 -1.38392 -0.00003 -0.00128 -0.00106 -0.00235 -1.38627 D13 1.75401 -0.00002 -0.00142 -0.00089 -0.00231 1.75169 D14 2.87028 -0.00003 -0.00114 -0.00107 -0.00221 2.86807 D15 -0.27498 -0.00002 -0.00128 -0.00090 -0.00218 -0.27716 D16 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D17 2.12331 -0.00001 0.00010 -0.00025 -0.00015 2.12316 D18 -2.14624 0.00000 -0.00002 -0.00020 -0.00022 -2.14646 D19 -2.12367 0.00001 -0.00010 0.00024 0.00013 -2.12354 D20 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D21 2.01345 0.00001 -0.00012 0.00005 -0.00008 2.01337 D22 2.14589 0.00000 0.00002 0.00018 0.00020 2.14609 D23 -2.01382 -0.00001 0.00012 -0.00006 0.00006 -2.01375 D24 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D25 0.68803 0.00000 -0.00112 -0.00050 -0.00162 0.68641 D26 2.84585 0.00000 -0.00112 -0.00079 -0.00191 2.84394 D27 -1.41456 0.00001 -0.00122 -0.00065 -0.00188 -1.41644 D28 -1.43689 0.00000 -0.00119 -0.00044 -0.00162 -1.43851 D29 0.72093 -0.00001 -0.00119 -0.00073 -0.00191 0.71902 D30 2.74370 0.00000 -0.00129 -0.00059 -0.00188 2.74182 D31 2.84052 0.00000 -0.00109 -0.00032 -0.00141 2.83911 D32 -1.28485 0.00000 -0.00110 -0.00061 -0.00170 -1.28655 D33 0.73792 0.00001 -0.00120 -0.00047 -0.00167 0.73625 D34 -0.72698 0.00000 0.00117 0.00055 0.00173 -0.72525 D35 2.41826 -0.00001 0.00131 0.00038 0.00169 2.41995 D36 -2.87032 0.00003 0.00114 0.00107 0.00221 -2.86810 D37 0.27492 0.00002 0.00128 0.00090 0.00218 0.27710 D38 1.38387 0.00003 0.00128 0.00106 0.00234 1.38621 D39 -1.75408 0.00002 0.00142 0.00089 0.00231 -1.75177 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -3.13770 -0.00001 0.00015 -0.00019 -0.00004 -3.13774 D42 3.13768 0.00001 -0.00015 0.00019 0.00004 3.13771 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005351 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-4.259006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088279 -1.414698 0.317650 2 6 0 -1.249728 -0.769289 -0.088412 3 6 0 -1.248354 0.771470 -0.088524 4 6 0 0.090734 1.414528 0.317692 5 6 0 1.262046 0.667736 -0.249189 6 6 0 1.260875 -0.669919 -0.249220 7 1 0 0.174732 -1.423918 1.425122 8 1 0 -1.517818 -1.123934 -1.102892 9 1 0 -1.515616 1.126453 -1.103104 10 1 0 0.104146 2.474411 0.002071 11 1 0 2.079874 1.262437 -0.640614 12 1 0 2.077663 -1.266029 -0.640675 13 1 0 0.177134 1.423503 1.425168 14 1 0 -2.044084 1.143991 0.582830 15 1 0 -2.045996 -1.140293 0.583144 16 1 0 0.099824 -2.474577 0.001942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540033 0.000000 3 C 2.594396 1.540759 0.000000 4 C 2.829227 2.594382 1.540030 0.000000 5 C 2.456740 2.898258 2.517674 1.500341 0.000000 6 C 1.500341 2.517710 2.898216 2.456733 1.337655 7 H 1.110879 2.179085 3.022586 3.047989 2.891468 8 H 2.163800 1.107617 2.166590 3.324047 3.415632 9 H 3.323923 2.166595 1.107617 2.163795 2.941938 10 H 3.901923 3.516070 2.176573 1.105960 2.160541 11 H 3.471567 3.939427 3.409246 2.213178 1.084309 12 H 2.213174 3.409292 3.939373 3.471562 2.134934 13 H 3.047930 3.022449 2.179088 1.110878 2.133469 14 H 3.341284 2.177661 1.105746 2.168165 3.442321 15 H 2.168159 1.105746 2.177661 3.341137 3.860686 16 H 1.105961 2.176571 3.516047 3.901912 3.359756 6 7 8 9 10 6 C 0.000000 7 H 2.133458 0.000000 8 H 2.942112 3.057052 0.000000 9 H 3.415402 3.969080 2.250388 0.000000 10 H 3.359758 4.150545 4.098756 2.379502 0.000000 11 H 2.134935 3.887588 4.341873 3.627663 2.405291 12 H 1.084309 2.813111 3.627853 4.341597 4.277707 13 H 2.891451 2.847422 3.969054 3.057090 1.770576 14 H 3.860743 3.496678 2.874387 1.766907 2.592718 15 H 3.442308 2.391862 1.766906 2.874521 4.245802 16 H 2.160536 1.770575 2.379424 4.098559 4.948990 11 12 13 14 15 11 H 0.000000 12 H 2.528467 0.000000 13 H 2.813151 3.887583 0.000000 14 H 4.303240 4.928890 2.391959 0.000000 15 H 4.928844 4.303267 3.496335 2.284285 0.000000 16 H 4.277704 2.405285 4.150491 4.245917 2.592808 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 1.414604 0.094732 0.318223 2 6 0 0.770598 -1.214163 -0.175490 3 6 0 -0.770161 -1.214406 -0.175594 4 6 0 -1.414623 0.094203 0.318272 5 6 0 -0.669074 1.301232 -0.169848 6 6 0 0.668581 1.301473 -0.169884 7 1 0 1.423750 0.107750 1.428988 8 1 0 1.125511 -1.414189 -1.205461 9 1 0 -1.124877 -1.414345 -1.205650 10 1 0 -2.474524 0.127347 0.004173 11 1 0 -1.264643 2.142534 -0.506352 12 1 0 1.263825 2.142992 -0.506422 13 1 0 -1.423672 0.107148 1.429038 14 1 0 -1.141834 -2.053192 0.441635 15 1 0 1.142451 -2.052718 0.441946 16 1 0 2.474465 0.128250 0.004027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088541 4.6008567 2.5802376 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 146.4656847274 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023373641E-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 -0.000017250 0.000094876 -0.000000699 2 6 0.000037728 0.000024929 0.000007944 3 6 0.000037513 -0.000024934 0.000007973 4 6 -0.000017336 -0.000094943 -0.000000474 5 6 -0.000050360 -0.000060495 0.000013024 6 6 -0.000050215 0.000060620 0.000013102 7 1 0.000019049 0.000004907 0.000014409 8 1 -0.000002437 -0.000003556 -0.000015692 9 1 -0.000002359 0.000003530 -0.000015752 10 1 -0.000002378 0.000051273 -0.000024146 11 1 0.000024736 0.000016955 -0.000001862 12 1 0.000024688 -0.000017017 -0.000001834 13 1 0.000019015 -0.000004959 0.000014330 14 1 -0.000008957 -0.000004313 0.000006856 15 1 -0.000008981 0.000004302 0.000006973 16 1 -0.000002457 -0.000051176 -0.000024152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094943 RMS 0.000030886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067516 RMS 0.000016131 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= -4.52D-07 DEPred=-4.26D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.05D-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 0.03036 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16005 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27425 0.28300 0.30493 Eigenvalues --- 0.31272 0.32468 0.32761 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34535 0.35495 Eigenvalues --- 0.35960 0.58150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.30884544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14564 -0.08973 -0.14300 0.08709 Iteration 1 RMS(Cart)= 0.00016633 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 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91010 R2 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R3 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R4 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R5 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R6 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R7 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R8 2.91023 -0.00003 -0.00001 -0.00014 -0.00014 2.91009 R9 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R10 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R11 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R12 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R13 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R14 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R15 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R16 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 A1 1.95128 0.00001 0.00004 0.00004 0.00008 1.95136 A2 1.91129 0.00001 0.00011 0.00007 0.00018 1.91148 A3 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A4 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A5 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A6 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A7 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00242 A8 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A9 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A10 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A11 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A12 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A13 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A14 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A15 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A16 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A17 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A18 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A19 1.95124 0.00001 0.00004 0.00004 0.00008 1.95132 A20 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A21 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A22 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A23 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A24 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A25 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A26 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A27 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A28 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A29 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A30 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 D1 -0.68615 -0.00001 0.00007 0.00005 0.00012 -0.68603 D2 1.43878 0.00000 0.00007 0.00005 0.00012 1.43890 D3 -2.83884 0.00000 0.00010 0.00007 0.00016 -2.83868 D4 1.41671 -0.00001 0.00013 -0.00005 0.00009 1.41679 D5 -2.74155 -0.00001 0.00013 -0.00005 0.00009 -2.74147 D6 -0.73599 0.00000 0.00016 -0.00003 0.00013 -0.73586 D7 -2.84369 0.00000 0.00019 0.00003 0.00021 -2.84347 D8 -0.71876 0.00000 0.00019 0.00003 0.00021 -0.71854 D9 1.28680 0.00001 0.00021 0.00005 0.00026 1.28706 D10 0.72520 0.00001 -0.00008 -0.00005 -0.00013 0.72508 D11 -2.42002 0.00000 -0.00049 0.00013 -0.00036 -2.42038 D12 -1.38627 0.00000 -0.00022 -0.00008 -0.00030 -1.38656 D13 1.75169 -0.00001 -0.00063 0.00010 -0.00053 1.75117 D14 2.86807 0.00000 -0.00022 -0.00004 -0.00026 2.86781 D15 -0.27716 0.00000 -0.00063 0.00014 -0.00049 -0.27765 D16 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D17 2.12316 0.00000 -0.00001 -0.00001 -0.00002 2.12314 D18 -2.14646 0.00000 0.00000 -0.00002 -0.00002 -2.14647 D19 -2.12354 0.00000 0.00001 0.00000 0.00000 -2.12353 D20 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00020 D21 2.01337 0.00000 0.00001 -0.00001 -0.00001 2.01337 D22 2.14609 0.00000 0.00000 0.00000 0.00000 2.14609 D23 -2.01375 0.00000 -0.00001 0.00000 -0.00001 -2.01376 D24 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D25 0.68641 0.00001 -0.00007 -0.00004 -0.00011 0.68630 D26 2.84394 0.00000 -0.00018 -0.00002 -0.00020 2.84373 D27 -1.41644 0.00001 -0.00013 0.00006 -0.00008 -1.41652 D28 -1.43851 0.00000 -0.00007 -0.00004 -0.00011 -1.43862 D29 0.71902 0.00000 -0.00019 -0.00002 -0.00020 0.71881 D30 2.74182 0.00001 -0.00013 0.00006 -0.00007 2.74175 D31 2.83911 0.00000 -0.00009 -0.00006 -0.00015 2.83895 D32 -1.28655 -0.00001 -0.00021 -0.00004 -0.00025 -1.28680 D33 0.73625 0.00000 -0.00016 0.00004 -0.00012 0.73613 D34 -0.72525 -0.00001 0.00007 0.00005 0.00013 -0.72513 D35 2.41995 0.00000 0.00049 -0.00013 0.00035 2.42031 D36 -2.86810 0.00000 0.00022 0.00004 0.00026 -2.86784 D37 0.27710 0.00000 0.00063 -0.00014 0.00049 0.27759 D38 1.38621 0.00000 0.00021 0.00008 0.00029 1.38651 D39 -1.75177 0.00001 0.00063 -0.00011 0.00052 -1.75124 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 -3.13774 0.00001 0.00044 -0.00020 0.00024 -3.13749 D42 3.13771 -0.00001 -0.00044 0.00020 -0.00024 3.13747 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-4.661467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,16) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5408 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1076 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.54 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1076 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5003 -DE/DX = 0.0 ! ! R12 R(4,10) 1.106 -DE/DX = 0.0001 ! ! R13 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3377 -DE/DX = -0.0001 ! ! R15 R(5,11) 1.0843 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5091 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5985 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6608 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.0824 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.0108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7293 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.5181 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9596 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6833 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6461 -DE/DX = 0.0 ! ! A12 A(8,2,15) 105.9342 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7285 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.6837 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.6462 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.5178 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.9602 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.9343 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.7977 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.599 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.5096 -DE/DX = 0.0 ! ! A22 A(5,4,10) 111.0828 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6617 -DE/DX = 0.0 ! ! A24 A(10,4,13) 106.011 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.8066 -DE/DX = 0.0 ! ! A26 A(4,5,11) 116.8869 -DE/DX = 0.0 ! ! A27 A(6,5,11) 123.3061 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.8071 -DE/DX = 0.0 ! ! A29 A(1,6,12) 116.8866 -DE/DX = 0.0 ! ! A30 A(5,6,12) 123.3059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -39.3133 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 82.436 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -162.6537 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 81.1713 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -157.0794 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -42.169 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -162.9312 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -41.1819 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 73.7285 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.5511 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -138.6571 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -79.4272 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 100.3646 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 164.3283 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -15.88 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0104 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 121.6482 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -122.983 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -121.6697 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.011 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 115.3578 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 122.9619 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -115.3795 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0106 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 39.3285 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 162.9456 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -81.1561 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -82.4205 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 41.1966 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 157.0949 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 162.6688 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -73.7141 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 42.1842 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -41.5539 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 138.6531 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -164.3302 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 15.8768 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 79.4242 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -100.3688 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0014 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.7792 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 179.7777 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088279 -1.414698 0.317650 2 6 0 -1.249728 -0.769289 -0.088412 3 6 0 -1.248354 0.771470 -0.088524 4 6 0 0.090734 1.414528 0.317692 5 6 0 1.262046 0.667736 -0.249189 6 6 0 1.260875 -0.669919 -0.249220 7 1 0 0.174732 -1.423918 1.425122 8 1 0 -1.517818 -1.123934 -1.102892 9 1 0 -1.515616 1.126453 -1.103104 10 1 0 0.104146 2.474411 0.002071 11 1 0 2.079874 1.262437 -0.640614 12 1 0 2.077663 -1.266029 -0.640675 13 1 0 0.177134 1.423503 1.425168 14 1 0 -2.044084 1.143991 0.582830 15 1 0 -2.045996 -1.140293 0.583144 16 1 0 0.099824 -2.474577 0.001942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540033 0.000000 3 C 2.594396 1.540759 0.000000 4 C 2.829227 2.594382 1.540030 0.000000 5 C 2.456740 2.898258 2.517674 1.500341 0.000000 6 C 1.500341 2.517710 2.898216 2.456733 1.337655 7 H 1.110879 2.179085 3.022586 3.047989 2.891468 8 H 2.163800 1.107617 2.166590 3.324047 3.415632 9 H 3.323923 2.166595 1.107617 2.163795 2.941938 10 H 3.901923 3.516070 2.176573 1.105960 2.160541 11 H 3.471567 3.939427 3.409246 2.213178 1.084309 12 H 2.213174 3.409292 3.939373 3.471562 2.134934 13 H 3.047930 3.022449 2.179088 1.110878 2.133469 14 H 3.341284 2.177661 1.105746 2.168165 3.442321 15 H 2.168159 1.105746 2.177661 3.341137 3.860686 16 H 1.105961 2.176571 3.516047 3.901912 3.359756 6 7 8 9 10 6 C 0.000000 7 H 2.133458 0.000000 8 H 2.942112 3.057052 0.000000 9 H 3.415402 3.969080 2.250388 0.000000 10 H 3.359758 4.150545 4.098756 2.379502 0.000000 11 H 2.134935 3.887588 4.341873 3.627663 2.405291 12 H 1.084309 2.813111 3.627853 4.341597 4.277707 13 H 2.891451 2.847422 3.969054 3.057090 1.770576 14 H 3.860743 3.496678 2.874387 1.766907 2.592718 15 H 3.442308 2.391862 1.766906 2.874521 4.245802 16 H 2.160536 1.770575 2.379424 4.098559 4.948990 11 12 13 14 15 11 H 0.000000 12 H 2.528467 0.000000 13 H 2.813151 3.887583 0.000000 14 H 4.303240 4.928890 2.391959 0.000000 15 H 4.928844 4.303267 3.496335 2.284285 0.000000 16 H 4.277704 2.405285 4.150491 4.245917 2.592808 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 1.414604 0.094732 0.318223 2 6 0 0.770598 -1.214163 -0.175490 3 6 0 -0.770161 -1.214406 -0.175594 4 6 0 -1.414623 0.094203 0.318272 5 6 0 -0.669074 1.301232 -0.169848 6 6 0 0.668581 1.301473 -0.169884 7 1 0 1.423750 0.107750 1.428988 8 1 0 1.125511 -1.414189 -1.205461 9 1 0 -1.124877 -1.414345 -1.205650 10 1 0 -2.474524 0.127347 0.004173 11 1 0 -1.264643 2.142534 -0.506352 12 1 0 1.263825 2.142992 -0.506422 13 1 0 -1.423672 0.107148 1.429038 14 1 0 -1.141834 -2.053192 0.441635 15 1 0 1.142451 -2.052718 0.441946 16 1 0 2.474465 0.128250 0.004027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088541 4.6008567 2.5802376 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871824 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859152 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 0.871310 Mulliken charges: 1 1 C -0.254794 2 C -0.243392 3 C -0.243391 4 C -0.254794 5 C -0.156159 6 C -0.156157 7 H 0.140847 8 H 0.128174 9 H 0.128176 10 H 0.128690 11 H 0.134428 12 H 0.134427 13 H 0.140848 14 H 0.122203 15 H 0.122204 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 2 C 0.006985 3 C 0.006988 4 C 0.014744 5 C -0.021731 6 C -0.021729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656847274D+02 E-N=-2.509986020048D+02 KE=-2.116451075202D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C6H10|SPK15|22-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Product Mi n PM6||0,1|C,0.0882786236,-1.4146979139,0.3176504323|C,-1.2497276971,- 0.7692889503,-0.0884122747|C,-1.2483539276,0.7714697989,-0.0885235296| C,0.0907344437,1.4145281901,0.3176915349|C,1.2620463737,0.6677363634,- 0.2491887705|C,1.2608754844,-0.6699185821,-0.2492200928|H,0.1747317901 ,-1.4239179706,1.4251220469|H,-1.5178181064,-1.1239344566,-1.102891821 4|H,-1.5156157923,1.1264525088,-1.1031042394|H,0.104146073,2.474410560 6,0.0020708759|H,2.0798744833,1.2624372534,-0.6406136213|H,2.077663085 4,-1.2660290817,-0.6406752814|H,0.1771337335,1.4235028408,1.4251683561 |H,-2.0440838392,1.1439912081,0.5828303529|H,-2.0459964222,-1.14029266 26,0.5831437697|H,0.0998236941,-2.4745771064,0.0019422626||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.202e-009|RMSF=3.089e-005| Dipole=-0.1779322,0.0001396,0.0979107|PG=C01 [X(C6H10)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 10:45:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk" --------------- Product Min PM6 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0882786236,-1.4146979139,0.3176504323 C,0,-1.2497276971,-0.7692889503,-0.0884122747 C,0,-1.2483539276,0.7714697989,-0.0885235296 C,0,0.0907344437,1.4145281901,0.3176915349 C,0,1.2620463737,0.6677363634,-0.2491887705 C,0,1.2608754844,-0.6699185821,-0.2492200928 H,0,0.1747317901,-1.4239179706,1.4251220469 H,0,-1.5178181064,-1.1239344566,-1.1028918214 H,0,-1.5156157923,1.1264525088,-1.1031042394 H,0,0.104146073,2.4744105606,0.0020708759 H,0,2.0798744833,1.2624372534,-0.6406136213 H,0,2.0776630854,-1.2660290817,-0.6406752814 H,0,0.1771337335,1.4235028408,1.4251683561 H,0,-2.0440838392,1.1439912081,0.5828303529 H,0,-2.0459964222,-1.1402926626,0.5831437697 H,0,0.0998236941,-2.4745771064,0.0019422626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5003 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1109 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.106 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5408 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1076 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1076 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5003 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.106 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3377 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7999 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5091 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.5985 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.6608 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.0824 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 106.0108 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7293 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.5181 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.9596 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.6833 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.6461 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 105.9342 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.7285 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.6837 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.6462 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.5178 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.9602 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 105.9343 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.7977 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.599 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.5096 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 111.0828 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6617 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 106.011 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.8066 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 116.8869 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 123.3061 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 119.8071 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 116.8866 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 123.3059 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -39.3133 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 82.436 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -162.6537 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 81.1713 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -157.0794 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -42.169 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -162.9312 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -41.1819 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 73.7285 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 41.5511 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -138.6571 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -79.4272 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 100.3646 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 164.3283 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -15.88 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0104 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 121.6482 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -122.983 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -121.6697 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.011 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 115.3578 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 122.9619 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -115.3795 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0106 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 39.3285 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 162.9456 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -81.1561 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -82.4205 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 41.1966 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 157.0949 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 162.6688 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -73.7141 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 42.1842 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -41.5539 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 138.6531 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -164.3302 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 15.8768 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 79.4242 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -100.3688 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0014 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -179.7792 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 179.7777 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.0001 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 0.088279 -1.414698 0.317650 2 6 0 -1.249728 -0.769289 -0.088412 3 6 0 -1.248354 0.771470 -0.088524 4 6 0 0.090734 1.414528 0.317692 5 6 0 1.262046 0.667736 -0.249189 6 6 0 1.260875 -0.669919 -0.249220 7 1 0 0.174732 -1.423918 1.425122 8 1 0 -1.517818 -1.123934 -1.102892 9 1 0 -1.515616 1.126453 -1.103104 10 1 0 0.104146 2.474411 0.002071 11 1 0 2.079874 1.262437 -0.640614 12 1 0 2.077663 -1.266029 -0.640675 13 1 0 0.177134 1.423503 1.425168 14 1 0 -2.044084 1.143991 0.582830 15 1 0 -2.045996 -1.140293 0.583144 16 1 0 0.099824 -2.474577 0.001942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540033 0.000000 3 C 2.594396 1.540759 0.000000 4 C 2.829227 2.594382 1.540030 0.000000 5 C 2.456740 2.898258 2.517674 1.500341 0.000000 6 C 1.500341 2.517710 2.898216 2.456733 1.337655 7 H 1.110879 2.179085 3.022586 3.047989 2.891468 8 H 2.163800 1.107617 2.166590 3.324047 3.415632 9 H 3.323923 2.166595 1.107617 2.163795 2.941938 10 H 3.901923 3.516070 2.176573 1.105960 2.160541 11 H 3.471567 3.939427 3.409246 2.213178 1.084309 12 H 2.213174 3.409292 3.939373 3.471562 2.134934 13 H 3.047930 3.022449 2.179088 1.110878 2.133469 14 H 3.341284 2.177661 1.105746 2.168165 3.442321 15 H 2.168159 1.105746 2.177661 3.341137 3.860686 16 H 1.105961 2.176571 3.516047 3.901912 3.359756 6 7 8 9 10 6 C 0.000000 7 H 2.133458 0.000000 8 H 2.942112 3.057052 0.000000 9 H 3.415402 3.969080 2.250388 0.000000 10 H 3.359758 4.150545 4.098756 2.379502 0.000000 11 H 2.134935 3.887588 4.341873 3.627663 2.405291 12 H 1.084309 2.813111 3.627853 4.341597 4.277707 13 H 2.891451 2.847422 3.969054 3.057090 1.770576 14 H 3.860743 3.496678 2.874387 1.766907 2.592718 15 H 3.442308 2.391862 1.766906 2.874521 4.245802 16 H 2.160536 1.770575 2.379424 4.098559 4.948990 11 12 13 14 15 11 H 0.000000 12 H 2.528467 0.000000 13 H 2.813151 3.887583 0.000000 14 H 4.303240 4.928890 2.391959 0.000000 15 H 4.928844 4.303267 3.496335 2.284285 0.000000 16 H 4.277704 2.405285 4.150491 4.245917 2.592808 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 1.414604 0.094732 0.318223 2 6 0 0.770598 -1.214163 -0.175490 3 6 0 -0.770161 -1.214406 -0.175594 4 6 0 -1.414623 0.094203 0.318272 5 6 0 -0.669074 1.301232 -0.169848 6 6 0 0.668581 1.301473 -0.169884 7 1 0 1.423750 0.107750 1.428988 8 1 0 1.125511 -1.414189 -1.205461 9 1 0 -1.124877 -1.414345 -1.205650 10 1 0 -2.474524 0.127347 0.004173 11 1 0 -1.264643 2.142534 -0.506352 12 1 0 1.263825 2.142992 -0.506422 13 1 0 -1.423672 0.107148 1.429038 14 1 0 -1.141834 -2.053192 0.441635 15 1 0 1.142451 -2.052718 0.441946 16 1 0 2.474465 0.128250 0.004027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088541 4.6008567 2.5802376 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 146.4656847274 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: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\Product Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023373604E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871824 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859152 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 0.871310 Mulliken charges: 1 1 C -0.254794 2 C -0.243392 3 C -0.243391 4 C -0.254794 5 C -0.156159 6 C -0.156157 7 H 0.140847 8 H 0.128174 9 H 0.128176 10 H 0.128690 11 H 0.134428 12 H 0.134427 13 H 0.140848 14 H 0.122203 15 H 0.122204 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 2 C 0.006985 3 C 0.006988 4 C 0.014744 5 C -0.021731 6 C -0.021729 APT charges: 1 1 C -0.271754 2 C -0.218683 3 C -0.218683 4 C -0.271749 5 C -0.143340 6 C -0.143333 7 H 0.129668 8 H 0.116735 9 H 0.116735 10 H 0.129018 11 H 0.146464 12 H 0.146463 13 H 0.129669 14 H 0.111872 15 H 0.111870 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013067 2 C 0.009922 3 C 0.009925 4 C -0.013062 5 C 0.003124 6 C 0.003131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656847274D+02 E-N=-2.509986020035D+02 KE=-2.116451075221D+01 Exact polarizability: 57.668 0.003 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.003 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 --- -43.2577 -2.4504 -0.8588 -0.0043 0.2552 0.6434 Low frequencies --- 3.2102 170.1313 366.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6165581 2.1082838 5.5104575 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 -- -43.2569 170.1313 366.9301 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 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 3 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 4 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 5 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 6 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 8 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 9 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 11 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 12 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 13 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 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 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.6906 507.7570 680.6429 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4139 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 6 0.02 0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 3 6 -0.02 0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 4 6 -0.20 0.01 0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 5 6 0.00 -0.16 -0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 6 6 0.00 -0.16 -0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 7 1 0.38 0.01 0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 8 1 -0.07 0.28 -0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 9 1 0.07 0.28 -0.07 0.18 0.27 0.05 0.03 0.30 -0.01 10 1 -0.15 0.02 -0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 11 1 0.09 -0.18 -0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 1 -0.09 -0.18 -0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 13 1 -0.38 0.01 0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 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 0.15 0.02 -0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6217 776.8246 910.6717 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2586 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 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 3 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 4 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 5 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 0.06 0.05 6 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 0.06 0.05 7 1 0.19 0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 8 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 9 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 10 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 11 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 12 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 13 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 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 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0247 939.2888 987.4068 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 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 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 3 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 4 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 5 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 6 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 7 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 8 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 9 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 11 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 12 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 13 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 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 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 13 14 15 A A A Frequencies -- 989.4740 1048.8271 1075.1929 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 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 3 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 4 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 5 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 6 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 7 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 8 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 9 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 10 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 12 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 13 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 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 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 16 17 18 A A A Frequencies -- 1117.7044 1143.1414 1157.8395 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 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 6 0.02 0.03 0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 3 6 -0.02 0.03 0.03 0.01 0.00 0.06 0.01 -0.06 0.04 4 6 -0.02 -0.05 0.02 0.01 0.02 -0.04 0.00 0.04 0.03 5 6 0.00 0.04 -0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.04 -0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 7 1 0.06 -0.52 0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 8 1 -0.17 -0.09 -0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 9 1 0.17 -0.09 -0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 10 1 0.00 0.31 -0.01 0.01 0.50 -0.01 0.01 0.18 -0.01 11 1 -0.25 -0.07 0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 12 1 0.25 -0.07 0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 13 1 -0.05 -0.52 0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 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 0.00 0.31 -0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2748 1173.3471 1177.0890 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 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 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 -0.01 -0.04 -0.06 3 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 -0.01 0.04 0.06 4 6 -0.02 0.02 0.06 -0.02 0.04 0.02 -0.01 -0.08 0.01 5 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.03 -0.04 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.04 7 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 -0.03 0.45 -0.01 8 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 0.06 -0.01 -0.02 9 1 0.26 -0.24 -0.08 0.00 0.02 0.02 0.06 0.01 0.02 10 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 -0.01 -0.24 0.00 11 1 0.03 0.06 0.04 0.47 0.32 -0.06 0.29 0.21 -0.05 12 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 0.28 -0.21 0.05 13 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 -0.03 -0.45 0.01 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 0.00 -0.27 -0.02 -0.01 0.03 -0.04 -0.01 0.24 0.00 22 23 24 A A A Frequencies -- 1240.6961 1258.4833 1272.6710 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4179 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 6 0.00 -0.01 0.02 0.19 0.08 0.03 0.01 -0.04 -0.01 3 6 0.00 -0.01 0.02 -0.19 0.08 0.03 0.01 0.04 0.01 4 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 5 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 7 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 -0.41 -0.07 0.02 8 1 0.39 0.34 0.08 -0.01 0.01 -0.02 -0.06 0.25 -0.08 9 1 -0.39 0.34 0.08 0.01 0.01 -0.02 -0.06 -0.25 0.08 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 11 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 12 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 -0.02 0.00 0.00 13 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 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 0.03 -0.20 0.03 -0.01 -0.25 0.07 -0.10 -0.11 -0.40 25 26 27 A A A Frequencies -- 1277.9468 1281.1608 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 -0.01 -0.01 2 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.02 0.05 0.02 3 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 4 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 8 1 -0.17 0.35 -0.15 -0.02 0.01 -0.01 0.29 -0.36 0.19 9 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 -0.29 -0.36 0.19 10 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 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 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 28 29 30 A A A Frequencies -- 1300.5488 1322.9230 1339.9971 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3784 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 2 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 3 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 4 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 5 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 8 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 9 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 10 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 13 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 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 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4532 1786.2618 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 2 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 3 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 4 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 5 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 8 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 9 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 10 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 12 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.02 0.01 13 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 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 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 34 35 36 A A A Frequencies -- 2667.1397 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5776 7.1258 94.2639 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 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 3 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 4 6 -0.03 0.00 -0.04 0.03 0.00 0.04 0.02 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.49 0.03 0.00 0.46 -0.02 0.00 -0.23 8 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 0.15 -0.10 -0.39 9 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 -0.15 -0.10 -0.39 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 -0.23 0.01 -0.06 11 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 12 1 0.02 0.03 -0.01 0.03 0.04 -0.01 -0.02 -0.02 0.01 13 1 -0.03 0.00 0.49 0.03 0.00 -0.46 0.02 0.00 -0.23 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 -0.37 -0.01 0.09 -0.39 -0.01 0.09 0.23 0.01 -0.06 37 38 39 A A A Frequencies -- 2739.9555 2741.0028 2741.6123 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6606 43.8198 35.2432 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 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 3 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 4 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 8 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 9 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 10 1 -0.11 0.01 -0.03 0.51 -0.01 0.16 -0.12 0.00 -0.04 11 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 12 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 13 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 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 -0.11 -0.01 0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4808 2755.2089 2768.3254 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2212 73.0366 55.4437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 6 6 0.00 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 7 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 8 1 -0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.02 9 1 0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.02 10 1 0.50 -0.01 0.15 -0.01 0.00 0.00 0.07 0.00 0.02 11 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 12 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 13 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 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 -0.49 -0.02 0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58133 392.26199 699.44769 X -0.00240 1.00000 0.00000 Y 0.99999 0.00240 -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) 84.91719 (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 1351.43 1420.66 1423.63 1509.03 1546.96 1608.13 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 0.631261D-49 -49.199791 -113.286706 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184072D-61 -61.735012 -142.150117 Vib (Bot) 1 0.118448D+01 0.073528 0.169305 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 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 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017250 0.000094876 -0.000000699 2 6 0.000037728 0.000024929 0.000007944 3 6 0.000037513 -0.000024934 0.000007973 4 6 -0.000017336 -0.000094943 -0.000000473 5 6 -0.000050359 -0.000060495 0.000013025 6 6 -0.000050215 0.000060621 0.000013100 7 1 0.000019049 0.000004907 0.000014409 8 1 -0.000002437 -0.000003556 -0.000015692 9 1 -0.000002359 0.000003530 -0.000015752 10 1 -0.000002377 0.000051274 -0.000024146 11 1 0.000024736 0.000016955 -0.000001862 12 1 0.000024688 -0.000017017 -0.000001835 13 1 0.000019015 -0.000004959 0.000014330 14 1 -0.000008957 -0.000004313 0.000006856 15 1 -0.000008981 0.000004302 0.000006973 16 1 -0.000002457 -0.000051176 -0.000024152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094943 RMS 0.000030886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067516 RMS 0.000016131 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: D20 D21 D23 D19 D17 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D24 D22 D18 D16 D5 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16983 Angle between quadratic step and forces= 63.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R2 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R3 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R6 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R7 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R8 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R9 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R10 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R11 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R12 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R13 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R14 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R15 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R16 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 A1 1.95128 0.00001 0.00000 0.00007 0.00007 1.95135 A2 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A3 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A4 1.89649 -0.00001 0.00000 -0.00017 -0.00017 1.89632 A5 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A6 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A7 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A8 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A9 1.90170 0.00001 0.00000 0.00006 0.00006 1.90176 A10 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A11 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A12 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A13 2.00239 -0.00001 0.00000 -0.00004 -0.00004 2.00235 A14 1.89689 0.00000 0.00000 0.00002 0.00002 1.89690 A15 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A16 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A17 1.90171 0.00001 0.00000 0.00007 0.00007 1.90179 A18 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A19 1.95124 0.00001 0.00000 0.00003 0.00003 1.95127 A20 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91278 A21 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A22 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A23 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A24 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A25 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A26 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A27 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A28 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A29 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A30 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 D1 -0.68615 -0.00001 0.00000 0.00009 0.00009 -0.68606 D2 1.43878 0.00000 0.00000 0.00010 0.00010 1.43888 D3 -2.83884 0.00000 0.00000 0.00013 0.00013 -2.83871 D4 1.41671 -0.00001 0.00000 0.00006 0.00006 1.41677 D5 -2.74155 -0.00001 0.00000 0.00006 0.00006 -2.74149 D6 -0.73599 0.00000 0.00000 0.00010 0.00010 -0.73589 D7 -2.84369 0.00000 0.00000 0.00016 0.00016 -2.84352 D8 -0.71876 0.00000 0.00000 0.00017 0.00017 -0.71859 D9 1.28680 0.00001 0.00000 0.00020 0.00020 1.28701 D10 0.72520 0.00001 0.00000 0.00001 0.00001 0.72521 D11 -2.42002 0.00000 0.00000 -0.00028 -0.00028 -2.42030 D12 -1.38627 0.00000 0.00000 -0.00016 -0.00016 -1.38643 D13 1.75169 -0.00001 0.00000 -0.00045 -0.00045 1.75125 D14 2.86807 0.00000 0.00000 -0.00009 -0.00009 2.86798 D15 -0.27716 0.00000 0.00000 -0.00038 -0.00038 -0.27753 D16 -0.00018 0.00000 0.00000 -0.00018 -0.00018 -0.00036 D17 2.12316 0.00000 0.00000 -0.00019 -0.00019 2.12297 D18 -2.14646 0.00000 0.00000 -0.00021 -0.00021 -2.14666 D19 -2.12354 0.00000 0.00000 -0.00018 -0.00018 -2.12372 D20 -0.00019 0.00000 0.00000 -0.00019 -0.00019 -0.00038 D21 2.01337 0.00000 0.00000 -0.00021 -0.00021 2.01316 D22 2.14609 0.00000 0.00000 -0.00016 -0.00016 2.14593 D23 -2.01375 0.00000 0.00000 -0.00016 -0.00016 -2.01392 D24 -0.00019 0.00000 0.00000 -0.00018 -0.00018 -0.00037 D25 0.68641 0.00001 0.00000 0.00017 0.00017 0.68658 D26 2.84394 0.00000 0.00000 0.00008 0.00008 2.84402 D27 -1.41644 0.00001 0.00000 0.00020 0.00020 -1.41624 D28 -1.43851 0.00000 0.00000 0.00017 0.00017 -1.43834 D29 0.71902 0.00000 0.00000 0.00008 0.00008 0.71910 D30 2.74182 0.00001 0.00000 0.00020 0.00020 2.74203 D31 2.83911 0.00000 0.00000 0.00013 0.00013 2.83924 D32 -1.28655 -0.00001 0.00000 0.00005 0.00005 -1.28651 D33 0.73625 0.00000 0.00000 0.00016 0.00016 0.73642 D34 -0.72525 -0.00001 0.00000 -0.00006 -0.00006 -0.72531 D35 2.41995 0.00000 0.00000 0.00021 0.00021 2.42016 D36 -2.86810 0.00000 0.00000 0.00006 0.00006 -2.86805 D37 0.27710 0.00000 0.00000 0.00032 0.00032 0.27742 D38 1.38621 0.00000 0.00000 0.00011 0.00011 1.38633 D39 -1.75177 0.00001 0.00000 0.00037 0.00037 -1.75139 D40 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D41 -3.13774 0.00001 0.00000 0.00028 0.00028 -3.13746 D42 3.13771 -0.00001 0.00000 -0.00030 -0.00030 3.13741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.830130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,16) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5408 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1076 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.54 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1076 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5003 -DE/DX = 0.0 ! ! R12 R(4,10) 1.106 -DE/DX = 0.0001 ! ! R13 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3377 -DE/DX = -0.0001 ! ! R15 R(5,11) 1.0843 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5091 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.5985 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6608 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.0824 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.0108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7293 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.5181 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9596 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6833 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6461 -DE/DX = 0.0 ! ! A12 A(8,2,15) 105.9342 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7285 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.6837 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.6462 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.5178 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.9602 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.9343 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.7977 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.599 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.5096 -DE/DX = 0.0 ! ! A22 A(5,4,10) 111.0828 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6617 -DE/DX = 0.0 ! ! A24 A(10,4,13) 106.011 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.8066 -DE/DX = 0.0 ! ! A26 A(4,5,11) 116.8869 -DE/DX = 0.0 ! ! A27 A(6,5,11) 123.3061 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.8071 -DE/DX = 0.0 ! ! A29 A(1,6,12) 116.8866 -DE/DX = 0.0 ! ! A30 A(5,6,12) 123.3059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -39.3133 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 82.436 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -162.6537 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 81.1713 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -157.0794 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -42.169 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -162.9312 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -41.1819 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 73.7285 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.5511 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -138.6571 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -79.4272 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 100.3646 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 164.3283 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -15.88 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0104 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 121.6482 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -122.983 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -121.6697 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.011 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 115.3578 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 122.9619 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -115.3795 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -0.0106 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 39.3285 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 162.9456 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -81.1561 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -82.4205 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 41.1966 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 157.0949 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 162.6688 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -73.7141 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 42.1842 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -41.5539 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 138.6531 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -164.3302 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 15.8768 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 79.4242 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -100.3688 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0014 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.7792 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 179.7777 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H10|SPK15|22-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Produ ct Min PM6||0,1|C,0.0882786236,-1.4146979139,0.3176504323|C,-1.2497276 971,-0.7692889503,-0.0884122747|C,-1.2483539276,0.7714697989,-0.088523 5296|C,0.0907344437,1.4145281901,0.3176915349|C,1.2620463737,0.6677363 634,-0.2491887705|C,1.2608754844,-0.6699185821,-0.2492200928|H,0.17473 17901,-1.4239179706,1.4251220469|H,-1.5178181064,-1.1239344566,-1.1028 918214|H,-1.5156157923,1.1264525088,-1.1031042394|H,0.104146073,2.4744 105606,0.0020708759|H,2.0798744833,1.2624372534,-0.6406136213|H,2.0776 630854,-1.2660290817,-0.6406752814|H,0.1771337335,1.4235028408,1.42516 83561|H,-2.0440838392,1.1439912081,0.5828303529|H,-2.0459964222,-1.140 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 10:45:36 2018.