Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10564. 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=H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09242 -1.40836 0.32666 H -0.17908 -1.39522 1.43444 H -0.10748 -2.47432 0.03157 C -1.25972 -0.66693 -0.25679 H -2.07077 -1.26312 -0.65949 C -1.2576 0.67091 -0.25677 H -2.06676 1.26967 -0.65947 C -0.08798 1.40864 0.32672 H -0.17477 1.3958 1.4345 H -0.09965 2.47463 0.03161 C 1.24895 0.76848 -0.0924 H 2.05074 1.14006 0.57209 H 1.50651 1.12434 -1.10923 C 1.24647 -0.77242 -0.0926 H 1.50264 -1.12885 -1.10959 H 2.04722 -1.14675 0.5716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0379 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7249 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5255 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2077 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.6982 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4846 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0359 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5217 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4423 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.442 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5225 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0355 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7238 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2073 estimate D2E/DX2 ! ! A15 A(6,8,11) 111.4874 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0377 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.5248 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.6977 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.0382 estimate D2E/DX2 ! ! A20 A(8,11,13) 108.5462 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.4701 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9691 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7131 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7551 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4689 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5459 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.039 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7555 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7132 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9693 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.8015 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.1026 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5857 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5102 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 137.3564 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -42.7395 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -79.9115 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 158.4015 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 43.3926 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 164.0924 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 42.4054 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -72.6035 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 40.4613 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -81.2256 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 163.7655 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.8976 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -0.0018 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.8958 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -78.1061 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 165.5079 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 42.7362 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 101.7962 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -14.5897 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -137.3615 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -163.7466 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 81.2451 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -40.4424 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -43.3738 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -158.3821 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 79.9305 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 72.6214 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -42.3869 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -164.0744 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -0.013 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 121.5591 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -122.9538 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 122.9274 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.5004 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0133 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.586 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0139 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4732 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 -0.092419 -1.408361 0.326655 2 1 0 -0.179076 -1.395220 1.434438 3 1 0 -0.107481 -2.474318 0.031566 4 6 0 -1.259717 -0.666928 -0.256786 5 1 0 -2.070768 -1.263120 -0.659492 6 6 0 -1.257595 0.670907 -0.256771 7 1 0 -2.066755 1.269673 -0.659466 8 6 0 -0.087980 1.408638 0.326719 9 1 0 -0.174766 1.395797 1.434497 10 1 0 -0.099649 2.474632 0.031608 11 6 0 1.248949 0.768481 -0.092400 12 1 0 2.050736 1.140055 0.572089 13 1 0 1.506509 1.124342 -1.109233 14 6 0 1.246474 -0.772422 -0.092603 15 1 0 1.502643 -1.128848 -1.109590 16 1 0 2.047217 -1.146747 0.571601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106150 1.771335 0.000000 4 C 1.500903 2.135049 2.162742 0.000000 5 H 2.215276 2.824976 2.408123 1.084168 0.000000 6 C 2.453849 2.879631 3.361300 1.337837 2.136327 7 H 3.470202 3.879358 4.281793 2.136325 2.532796 8 C 2.817002 3.016117 3.894206 2.453858 3.470209 9 H 3.016189 2.791020 4.117102 2.879651 3.879362 10 H 3.894193 4.117037 4.948956 3.361299 4.281789 11 C 2.591045 3.008669 3.517245 2.894966 3.933131 12 H 3.338828 3.484728 4.244262 3.861518 4.927356 13 H 3.321585 3.957228 4.105696 3.404015 4.324252 14 C 1.540399 2.179891 2.178316 2.513778 3.400918 15 H 2.164521 3.061243 2.388520 2.927674 3.604148 16 H 2.169443 2.400543 2.587819 3.442712 4.299643 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500902 2.215270 0.000000 9 H 2.135034 2.824927 1.111247 0.000000 10 H 2.162736 2.408115 1.106151 1.771334 0.000000 11 C 2.513822 3.400978 1.540403 2.179886 2.178313 12 H 3.442697 4.299681 2.169435 2.400419 2.587928 13 H 2.927894 3.604390 2.164527 3.061198 2.388419 14 C 2.894911 3.933061 2.591066 3.008842 3.517220 15 H 3.403723 4.323901 3.321430 3.957261 4.105453 16 H 3.861586 4.927411 3.339016 3.485158 4.244409 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767279 0.000000 14 C 1.540905 2.178582 2.167687 0.000000 15 H 2.167693 2.876868 2.253193 1.107666 0.000000 16 H 2.178584 2.286805 2.876702 1.105656 1.767282 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 -1.408515 0.093765 0.328061 2 1 0 -1.395463 0.105060 1.439172 3 1 0 -2.474516 0.126868 0.034609 4 6 0 -0.669258 1.299326 -0.174762 5 1 0 -1.266960 2.134746 -0.521530 6 6 0 0.668579 1.299659 -0.174809 7 1 0 1.265836 2.135380 -0.521619 8 6 0 1.408487 0.094492 0.327998 9 1 0 1.395557 0.105868 1.439111 10 1 0 2.474440 0.128116 0.034426 11 6 0 0.770754 -1.212078 -0.180933 12 1 0 1.143838 -2.056434 0.427629 13 1 0 1.127023 -1.399378 -1.212880 14 6 0 -0.770151 -1.212418 -0.181063 15 1 0 -1.126170 -1.399624 -1.213113 16 1 0 -1.142967 -2.057079 0.427239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174133 4.6014087 2.5921671 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 146.5307650125 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) = -0.175971687719E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94666 -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 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871630 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.871627 0.000000 16 H 0.000000 0.000000 0.000000 0.877755 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128597 4 C -0.156310 5 H 0.134608 6 C -0.156307 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128597 11 C -0.243538 12 H 0.122246 13 H 0.128370 14 C -0.243537 15 H 0.128373 16 H 0.122245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007077 14 C 0.007081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307650125D+02 E-N=-2.511306237959D+02 KE=-2.116452934536D+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 -0.000017129 -0.000210991 -0.000190241 2 1 0.000015725 -0.000075095 -0.000233603 3 1 0.000002136 0.000219766 -0.000014991 4 6 -0.000010492 -0.000093985 0.000175618 5 1 0.000055095 0.000036317 0.000072086 6 6 -0.000011231 0.000093959 0.000175443 7 1 0.000055202 -0.000036529 0.000072137 8 6 -0.000015883 0.000210725 -0.000190130 9 1 0.000015952 0.000075127 -0.000233580 10 1 0.000001407 -0.000219610 -0.000014996 11 6 -0.000001675 0.000068986 0.000115273 12 1 -0.000051833 -0.000013243 -0.000004843 13 1 0.000008203 -0.000016807 0.000080634 14 6 -0.000001690 -0.000068899 0.000115779 15 1 0.000008304 0.000016737 0.000080591 16 1 -0.000052090 0.000013543 -0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233603 RMS 0.000105482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234989 RMS 0.000076808 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=-1.73427652D-05 EMin= 2.82113749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572053 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00023 0.00000 -0.00072 -0.00072 2.09922 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83630 -0.00012 0.00000 -0.00036 -0.00036 2.83594 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52814 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R8 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09995 -0.00023 0.00000 -0.00072 -0.00072 2.09923 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91067 R12 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R13 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 A1 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A2 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A3 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94577 0.00007 0.00000 0.00220 0.00218 1.94796 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00217 0.00216 2.08820 A9 2.15448 0.00000 0.00000 -0.00099 -0.00098 2.15349 A10 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A11 2.08606 0.00003 0.00000 0.00217 0.00216 2.08822 A12 2.04265 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A13 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A14 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A15 1.94582 0.00007 0.00000 0.00220 0.00218 1.94801 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A18 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91427 A19 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A20 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A21 1.99788 0.00002 0.00000 0.00198 0.00197 1.99985 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A24 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A25 1.99786 0.00002 0.00000 0.00198 0.00197 1.99983 A26 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A27 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A28 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A29 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -1.77677 0.00003 0.00000 0.00683 0.00683 -1.76994 D2 1.36315 0.00009 0.00000 0.00898 0.00898 1.37213 D3 0.25457 0.00001 0.00000 0.00576 0.00576 0.26033 D4 -2.88870 0.00007 0.00000 0.00791 0.00791 -2.88079 D5 2.39732 0.00010 0.00000 0.00649 0.00649 2.40382 D6 -0.74595 0.00015 0.00000 0.00864 0.00865 -0.73730 D7 -1.39472 -0.00008 0.00000 -0.00875 -0.00874 -1.40346 D8 2.76463 -0.00002 0.00000 -0.00915 -0.00915 2.75548 D9 0.75734 -0.00001 0.00000 -0.00819 -0.00818 0.74916 D10 2.86395 -0.00007 0.00000 -0.00772 -0.00772 2.85623 D11 0.74011 -0.00001 0.00000 -0.00813 -0.00813 0.73199 D12 -1.26717 0.00000 0.00000 -0.00716 -0.00716 -1.27433 D13 0.70618 -0.00015 0.00000 -0.00825 -0.00826 0.69793 D14 -1.41765 -0.00008 0.00000 -0.00866 -0.00866 -1.42632 D15 2.85825 -0.00008 0.00000 -0.00769 -0.00770 2.85055 D16 -3.13981 -0.00006 0.00000 -0.00230 -0.00230 3.14108 D17 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13977 0.00006 0.00000 0.00230 0.00230 -3.14111 D20 -1.36321 -0.00009 0.00000 -0.00899 -0.00899 -1.37220 D21 2.88866 -0.00007 0.00000 -0.00791 -0.00791 2.88074 D22 0.74589 -0.00015 0.00000 -0.00865 -0.00865 0.73724 D23 1.77668 -0.00003 0.00000 -0.00683 -0.00683 1.76985 D24 -0.25464 -0.00001 0.00000 -0.00576 -0.00576 -0.26040 D25 -2.39741 -0.00010 0.00000 -0.00649 -0.00649 -2.40390 D26 -2.85792 0.00008 0.00000 0.00770 0.00770 -2.85022 D27 1.41799 0.00008 0.00000 0.00866 0.00867 1.42666 D28 -0.70585 0.00015 0.00000 0.00826 0.00826 -0.69759 D29 -0.75701 0.00001 0.00000 0.00819 0.00819 -0.74883 D30 -2.76429 0.00002 0.00000 0.00916 0.00915 -2.75514 D31 1.39505 0.00008 0.00000 0.00875 0.00875 1.40380 D32 1.26748 0.00000 0.00000 0.00717 0.00717 1.27465 D33 -0.73979 0.00001 0.00000 0.00813 0.00813 -0.73166 D34 -2.86364 0.00007 0.00000 0.00773 0.00773 -2.85591 D35 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D36 2.12161 -0.00002 0.00000 0.00056 0.00056 2.12216 D37 -2.14595 -0.00002 0.00000 -0.00036 -0.00036 -2.14631 D38 2.14549 0.00002 0.00000 0.00035 0.00035 2.14584 D39 -2.01586 0.00000 0.00000 0.00091 0.00091 -2.01495 D40 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 D41 -2.12208 0.00002 0.00000 -0.00056 -0.00056 -2.12264 D42 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D43 2.01539 0.00000 0.00000 -0.00092 -0.00092 2.01447 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021698 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-8.743184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092218 -1.411125 0.323239 2 1 0 -0.178002 -1.406702 1.430775 3 1 0 -0.107118 -2.474544 0.020339 4 6 0 -1.261158 -0.666968 -0.252918 5 1 0 -2.073945 -1.262194 -0.653190 6 6 0 -1.259037 0.670950 -0.252902 7 1 0 -2.069935 1.268756 -0.653165 8 6 0 -0.087770 1.411401 0.323302 9 1 0 -0.173656 1.407278 1.430833 10 1 0 -0.099285 2.474857 0.020379 11 6 0 1.249254 0.768548 -0.090827 12 1 0 2.049020 1.139838 0.576132 13 1 0 1.510879 1.123780 -1.106706 14 6 0 1.246779 -0.772489 -0.091032 15 1 0 1.507012 -1.128298 -1.107066 16 1 0 2.045503 -1.146525 0.575640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110862 0.000000 3 H 1.105817 1.770492 0.000000 4 C 1.500715 2.134304 2.161900 0.000000 5 H 2.214235 2.821062 2.406625 1.084037 0.000000 6 C 2.455288 2.884448 3.360910 1.337920 2.135733 7 H 3.470806 3.883335 4.280018 2.135731 2.530954 8 C 2.822529 3.029247 3.897785 2.455297 3.470813 9 H 3.029321 2.813983 4.130673 2.884470 3.883340 10 H 3.897772 4.130607 4.949407 3.360907 4.280015 11 C 2.592676 3.013975 3.517065 2.896402 3.934948 12 H 3.340099 3.489255 4.245185 3.861236 4.927457 13 H 3.322710 3.961624 4.103179 3.408800 4.330071 14 C 1.540255 2.179018 2.177712 2.515370 3.403386 15 H 2.164093 3.058990 2.385128 2.933455 3.612089 16 H 2.168772 2.396440 2.589551 3.442454 4.300379 6 7 8 9 10 6 C 0.000000 7 H 1.084038 0.000000 8 C 1.500715 2.214230 0.000000 9 H 2.134290 2.821012 1.110864 0.000000 10 H 2.161894 2.406616 1.105818 1.770491 0.000000 11 C 2.515415 3.403447 1.540258 2.179014 2.177708 12 H 3.442439 4.300416 2.168764 2.396315 2.589662 13 H 2.933678 3.612332 2.164100 3.058943 2.385027 14 C 2.896348 3.934878 2.592695 3.014149 3.517038 15 H 3.408507 4.329717 3.322553 3.961657 4.102932 16 H 3.861306 4.927513 3.340286 3.489690 4.245331 11 12 13 14 15 11 C 0.000000 12 H 1.105584 0.000000 13 H 1.107541 1.766861 0.000000 14 C 1.541039 2.178461 2.167298 0.000000 15 H 2.167304 2.875999 2.252081 1.107542 0.000000 16 H 2.178462 2.286366 2.875830 1.105583 1.766863 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 -1.411278 0.093900 0.324107 2 1 0 -1.406943 0.105258 1.434903 3 1 0 -2.474742 0.127130 0.022823 4 6 0 -0.669292 1.300189 -0.172350 5 1 0 -1.266026 2.136892 -0.517275 6 6 0 0.668628 1.300514 -0.172396 7 1 0 1.264928 2.137510 -0.517365 8 6 0 1.411251 0.094611 0.324044 9 1 0 1.407040 0.106055 1.434840 10 1 0 2.474665 0.128347 0.022638 11 6 0 0.770814 -1.212817 -0.178819 12 1 0 1.143605 -2.054813 0.433052 13 1 0 1.126461 -1.405106 -1.209928 14 6 0 -0.770225 -1.213146 -0.178950 15 1 0 -1.125621 -1.405336 -1.210165 16 1 0 -1.142761 -2.055445 0.432658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128001 4.6016617 2.5870736 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 146.5042290183 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: "H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000003 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) = -0.177225463176E-02 A.U. after 9 cycles NFock= 8 Conv=0.65D-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 -0.000043680 0.000104813 -0.000047180 2 1 -0.000035496 -0.000047732 0.000007288 3 1 0.000004789 0.000014919 -0.000086063 4 6 0.000186167 0.000174761 -0.000031828 5 1 -0.000098471 -0.000024545 0.000100729 6 6 0.000185320 -0.000175290 -0.000031945 7 1 -0.000098279 0.000024842 0.000100806 8 6 -0.000043893 -0.000104798 -0.000047167 9 1 -0.000035383 0.000047892 0.000007265 10 1 0.000004691 -0.000014903 -0.000086082 11 6 -0.000045928 -0.000075398 0.000031622 12 1 0.000013134 -0.000024320 0.000039633 13 1 0.000019728 -0.000005633 -0.000014169 14 6 -0.000045575 0.000075565 0.000031781 15 1 0.000019702 0.000005554 -0.000014232 16 1 0.000013172 0.000024275 0.000039542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186167 RMS 0.000072087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200500 RMS 0.000042620 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=-8.74D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3232D-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 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36081 0.56128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.92633279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81782 -0.81782 Iteration 1 RMS(Cart)= 0.00790143 RMS(Int)= 0.00003155 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04868 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A3 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93896 A5 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A6 1.94796 0.00005 0.00179 0.00102 0.00277 1.95073 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A8 2.08820 0.00001 0.00176 0.00073 0.00246 2.09066 A9 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A10 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A11 2.08822 0.00001 0.00176 0.00073 0.00245 2.09067 A12 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A14 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A15 1.94801 0.00005 0.00179 0.00102 0.00277 1.95078 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91091 A18 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A19 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A20 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00204 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A25 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00202 A26 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A27 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A28 1.89759 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.76994 0.00007 0.00559 0.01027 0.01585 -1.75409 D2 1.37213 0.00004 0.00735 0.00438 0.01173 1.38386 D3 0.26033 0.00006 0.00471 0.00987 0.01458 0.27491 D4 -2.88079 0.00002 0.00647 0.00399 0.01046 -2.87032 D5 2.40382 0.00007 0.00531 0.00912 0.01443 2.41825 D6 -0.73730 0.00004 0.00707 0.00323 0.01031 -0.72699 D7 -1.40346 -0.00003 -0.00715 -0.00390 -0.01105 -1.41452 D8 2.75548 0.00000 -0.00748 -0.00425 -0.01173 2.74375 D9 0.74916 -0.00002 -0.00669 -0.00450 -0.01119 0.73797 D10 2.85623 -0.00004 -0.00632 -0.00401 -0.01033 2.84590 D11 0.73199 -0.00001 -0.00665 -0.00436 -0.01101 0.72098 D12 -1.27433 -0.00003 -0.00586 -0.00461 -0.01047 -1.28480 D13 0.69793 -0.00004 -0.00675 -0.00309 -0.00985 0.68808 D14 -1.42632 -0.00002 -0.00708 -0.00344 -0.01052 -1.43684 D15 2.85055 -0.00004 -0.00629 -0.00368 -0.00998 2.84057 D16 3.14108 0.00004 -0.00188 0.00628 0.00440 -3.13771 D17 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.14111 -0.00004 0.00188 -0.00628 -0.00440 3.13767 D20 -1.37220 -0.00004 -0.00735 -0.00438 -0.01173 -1.38393 D21 2.88074 -0.00002 -0.00647 -0.00399 -0.01046 2.87028 D22 0.73724 -0.00004 -0.00707 -0.00323 -0.01031 0.72692 D23 1.76985 -0.00007 -0.00559 -0.01027 -0.01585 1.75400 D24 -0.26040 -0.00006 -0.00471 -0.00987 -0.01459 -0.27498 D25 -2.40390 -0.00007 -0.00531 -0.00912 -0.01444 -2.41834 D26 -2.85022 0.00004 0.00630 0.00369 0.01000 -2.84022 D27 1.42666 0.00002 0.00709 0.00344 0.01053 1.43719 D28 -0.69759 0.00004 0.00676 0.00310 0.00986 -0.68773 D29 -0.74883 0.00002 0.00670 0.00451 0.01120 -0.73762 D30 -2.75514 0.00000 0.00749 0.00426 0.01174 -2.74339 D31 1.40380 0.00003 0.00716 0.00391 0.01107 1.41486 D32 1.27465 0.00003 0.00586 0.00462 0.01048 1.28513 D33 -0.73166 0.00001 0.00665 0.00437 0.01102 -0.72064 D34 -2.85591 0.00004 0.00632 0.00402 0.01035 -2.84557 D35 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D36 2.12216 0.00000 0.00046 0.00063 0.00108 2.12324 D37 -2.14631 0.00000 -0.00029 0.00029 0.00000 -2.14631 D38 2.14584 0.00000 0.00029 -0.00031 -0.00002 2.14582 D39 -2.01495 0.00000 0.00075 0.00033 0.00107 -2.01388 D40 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D41 -2.12264 0.00000 -0.00046 -0.00064 -0.00110 -2.12373 D42 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D43 2.01447 0.00000 -0.00075 -0.00034 -0.00109 2.01338 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029319 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-6.944428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091840 -1.413950 0.318296 2 1 0 -0.177820 -1.420791 1.425668 3 1 0 -0.106392 -2.474186 0.004831 4 6 0 -1.262230 -0.666813 -0.249846 5 1 0 -2.079861 -1.260962 -0.641987 6 6 0 -1.260110 0.670797 -0.249832 7 1 0 -2.075855 1.267540 -0.641965 8 6 0 -0.087384 1.414225 0.318358 9 1 0 -0.173434 1.421372 1.425724 10 1 0 -0.098560 2.474495 0.004864 11 6 0 1.250112 0.768369 -0.088868 12 1 0 2.046933 1.138743 0.582183 13 1 0 1.517788 1.122887 -1.103411 14 6 0 1.247636 -0.772314 -0.089077 15 1 0 1.513915 -1.127422 -1.103782 16 1 0 2.043426 -1.145430 0.581677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110726 0.000000 3 H 1.105700 1.770176 0.000000 4 C 1.500271 2.133489 2.160421 0.000000 5 H 2.213092 2.813983 2.405175 1.084116 0.000000 6 C 2.456379 2.890224 3.359589 1.337612 2.134824 7 H 3.471139 3.886485 4.277575 2.134822 2.528506 8 C 2.828178 3.044935 3.901077 2.456387 3.471146 9 H 3.045012 2.842166 4.147144 2.890246 3.886490 10 H 3.901062 4.147073 4.948687 3.359586 4.277570 11 C 2.594057 3.020800 3.516112 2.897848 3.938635 12 H 3.340693 3.494597 4.245397 3.860423 4.928246 13 H 3.323807 3.967571 4.099401 3.414689 4.340360 14 C 1.540080 2.178739 2.176828 2.517222 3.408332 15 H 2.163990 3.057147 2.380796 2.940808 3.625784 16 H 2.168140 2.392087 2.592308 3.442073 4.302580 6 7 8 9 10 6 C 0.000000 7 H 1.084117 0.000000 8 C 1.500270 2.213087 0.000000 9 H 2.133475 2.813931 1.110727 0.000000 10 H 2.160415 2.405166 1.105701 1.770174 0.000000 11 C 2.517269 3.408393 1.540083 2.178734 2.176825 12 H 3.442057 4.302616 2.168133 2.391960 2.592426 13 H 2.941037 3.626035 2.163996 3.057098 2.380693 14 C 2.897793 3.938564 2.594077 3.020980 3.516082 15 H 3.414387 4.339996 3.323643 3.967605 4.099143 16 H 3.860498 4.928306 3.340886 3.495047 4.245548 11 12 13 14 15 11 C 0.000000 12 H 1.105627 0.000000 13 H 1.107533 1.766769 0.000000 14 C 1.540685 2.177522 2.166481 0.000000 15 H 2.166487 2.874385 2.250312 1.107534 0.000000 16 H 2.177523 2.284176 2.874209 1.105625 1.766770 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 -1.414102 0.094153 0.319057 2 1 0 -1.421032 0.106606 1.429691 3 1 0 -2.474382 0.127498 0.007180 4 6 0 -0.669134 1.300955 -0.170294 5 1 0 -1.264796 2.141673 -0.507470 6 6 0 0.668478 1.301275 -0.170342 7 1 0 1.263710 2.142281 -0.507562 8 6 0 1.414076 0.094856 0.318992 9 1 0 1.421134 0.107404 1.429626 10 1 0 2.474304 0.128698 0.006989 11 6 0 0.770633 -1.213914 -0.175943 12 1 0 1.142499 -2.052745 0.440894 13 1 0 1.125576 -1.413177 -1.205963 14 6 0 -0.770052 -1.214237 -0.176079 15 1 0 -1.124736 -1.413388 -1.206211 16 1 0 -1.141677 -2.053374 0.440485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100464 4.6013657 2.5814628 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 146.4775729843 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: "H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.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) = -0.177978068149E-02 A.U. after 9 cycles NFock= 8 Conv=0.87D-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 0.000089733 0.000154486 -0.000017898 2 1 -0.000050059 -0.000002556 0.000103128 3 1 0.000028977 -0.000153433 -0.000080581 4 6 0.000029253 0.000033658 0.000037112 5 1 -0.000093509 -0.000069114 -0.000041173 6 6 0.000029424 -0.000033781 0.000037279 7 1 -0.000093358 0.000069428 -0.000041166 8 6 0.000089121 -0.000154664 -0.000018050 9 1 -0.000050046 0.000002725 0.000103121 10 1 0.000029484 0.000153280 -0.000080617 11 6 -0.000054387 0.000017476 0.000005709 12 1 0.000053488 0.000024552 0.000041298 13 1 -0.000003525 0.000033237 -0.000047440 14 6 -0.000054446 -0.000017302 0.000005399 15 1 -0.000003740 -0.000033191 -0.000047475 16 1 0.000053591 -0.000024801 0.000041354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154664 RMS 0.000066671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169587 RMS 0.000041967 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= -7.53D-06 DEPred=-6.94D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9470D-01 Trust test= 1.08D+00 RLast= 6.49D-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 0.27301 0.28578 0.30489 Eigenvalues --- 0.32019 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34501 0.35495 Eigenvalues --- 0.37240 0.56198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95726236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06479 -0.00647 -0.05832 Iteration 1 RMS(Cart)= 0.00132474 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R7 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91034 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A3 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A4 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A6 1.95073 0.00002 0.00031 0.00020 0.00050 1.95123 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A8 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A11 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A13 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A14 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A15 1.95078 0.00002 0.00031 0.00020 0.00051 1.95128 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A18 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91285 A19 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A21 2.00204 0.00000 0.00026 0.00011 0.00036 2.00241 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A24 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A25 2.00202 0.00000 0.00026 0.00011 0.00036 2.00239 A26 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A27 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90172 A28 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75409 0.00002 0.00143 0.00089 0.00231 -1.75178 D2 1.38386 0.00003 0.00128 0.00106 0.00235 1.38620 D3 0.27491 0.00002 0.00128 0.00090 0.00218 0.27709 D4 -2.87032 0.00003 0.00114 0.00107 0.00221 -2.86811 D5 2.41825 -0.00001 0.00131 0.00038 0.00169 2.41994 D6 -0.72699 0.00000 0.00117 0.00055 0.00173 -0.72526 D7 -1.41452 0.00001 -0.00123 -0.00065 -0.00188 -1.41639 D8 2.74375 0.00000 -0.00129 -0.00059 -0.00188 2.74187 D9 0.73797 0.00001 -0.00120 -0.00047 -0.00167 0.73630 D10 2.84590 0.00000 -0.00112 -0.00079 -0.00191 2.84398 D11 0.72098 -0.00001 -0.00119 -0.00073 -0.00191 0.71906 D12 -1.28480 0.00000 -0.00110 -0.00061 -0.00170 -1.28651 D13 0.68808 0.00000 -0.00112 -0.00050 -0.00162 0.68646 D14 -1.43684 0.00000 -0.00119 -0.00044 -0.00162 -1.43846 D15 2.84057 0.00000 -0.00110 -0.00032 -0.00141 2.83915 D16 -3.13771 -0.00001 0.00015 -0.00019 -0.00004 -3.13774 D17 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13767 0.00001 -0.00015 0.00018 0.00003 3.13771 D20 -1.38393 -0.00003 -0.00128 -0.00106 -0.00235 -1.38628 D21 2.87028 -0.00003 -0.00114 -0.00107 -0.00221 2.86806 D22 0.72692 0.00000 -0.00117 -0.00055 -0.00173 0.72519 D23 1.75400 -0.00002 -0.00143 -0.00089 -0.00232 1.75168 D24 -0.27498 -0.00002 -0.00128 -0.00090 -0.00218 -0.27717 D25 -2.41834 0.00001 -0.00131 -0.00038 -0.00170 -2.42004 D26 -2.84022 0.00000 0.00110 0.00033 0.00143 -2.83879 D27 1.43719 0.00000 0.00119 0.00045 0.00164 1.43883 D28 -0.68773 0.00000 0.00112 0.00051 0.00163 -0.68610 D29 -0.73762 -0.00001 0.00120 0.00048 0.00168 -0.73594 D30 -2.74339 0.00000 0.00129 0.00060 0.00189 -2.74150 D31 1.41486 -0.00001 0.00123 0.00066 0.00189 1.41675 D32 1.28513 0.00000 0.00110 0.00062 0.00171 1.28685 D33 -0.72064 0.00001 0.00119 0.00074 0.00193 -0.71871 D34 -2.84557 0.00000 0.00112 0.00080 0.00192 -2.84364 D35 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D36 2.12324 -0.00001 0.00010 -0.00025 -0.00015 2.12309 D37 -2.14631 0.00000 -0.00002 -0.00020 -0.00022 -2.14652 D38 2.14582 0.00000 0.00002 0.00018 0.00020 2.14602 D39 -2.01388 -0.00001 0.00012 -0.00006 0.00006 -2.01382 D40 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D41 -2.12373 0.00001 -0.00010 0.00023 0.00013 -2.12360 D42 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D43 2.01338 0.00001 -0.00012 0.00004 -0.00008 2.01330 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.268931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091711 -1.414474 0.317649 2 1 0 -0.178020 -1.423415 1.425133 3 1 0 -0.105901 -2.474338 0.002002 4 6 0 -1.262539 -0.666835 -0.249114 5 1 0 -2.080819 -1.260943 -0.640496 6 6 0 -1.260419 0.670819 -0.249103 7 1 0 -2.076813 1.267521 -0.640477 8 6 0 -0.087254 1.414750 0.317708 9 1 0 -0.173629 1.424002 1.425185 10 1 0 -0.098069 2.474645 0.002028 11 6 0 1.250271 0.768406 -0.088455 12 1 0 2.046834 1.138795 0.583093 13 1 0 1.518575 1.122926 -1.102922 14 6 0 1.247795 -0.772351 -0.088669 15 1 0 1.514690 -1.127458 -1.103303 16 1 0 2.043331 -1.145487 0.582573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770577 0.000000 4 C 1.500341 2.133471 2.160541 0.000000 5 H 2.213179 2.813159 2.405293 1.084308 0.000000 6 C 2.456732 2.891448 3.359759 1.337656 2.134935 7 H 3.471560 3.887582 4.277708 2.134933 2.528467 8 C 2.829227 3.047919 3.901926 2.456741 3.471568 9 H 3.047999 2.847421 4.150554 2.891471 3.887588 10 H 3.901910 4.150481 4.948990 3.359756 4.277704 11 C 2.594379 3.022424 3.516074 2.898266 3.939437 12 H 3.341110 3.496273 4.245782 3.860676 4.928836 13 H 3.324070 3.969049 4.098791 3.415674 4.341924 14 C 1.540030 2.179089 2.176574 2.517668 3.409238 15 H 2.163795 3.057097 2.379517 2.941907 3.627629 16 H 2.168166 2.391976 2.592702 3.442323 4.303236 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213174 0.000000 9 H 2.133457 2.813104 1.110880 0.000000 10 H 2.160535 2.405284 1.105961 1.770575 0.000000 11 C 2.517716 3.409301 1.540033 2.179084 2.176571 12 H 3.442306 4.303272 2.168158 2.391845 2.592825 13 H 2.942144 3.627888 2.163801 3.057046 2.379410 14 C 2.898209 3.939364 2.594399 3.022610 3.516043 15 H 3.415361 4.341547 3.323901 3.969084 4.098524 16 H 3.860753 4.928899 3.341311 3.496739 4.245937 11 12 13 14 15 11 C 0.000000 12 H 1.105747 0.000000 13 H 1.107616 1.766905 0.000000 14 C 1.540760 2.177661 2.166589 0.000000 15 H 2.166595 2.874545 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874363 1.105746 1.766908 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 -1.414627 0.094107 0.318281 2 1 0 -1.423658 0.107039 1.429047 3 1 0 -2.474535 0.127184 0.004199 4 6 0 -0.669164 1.301188 -0.169842 5 1 0 -1.264790 2.142451 -0.506339 6 6 0 0.668492 1.301517 -0.169891 7 1 0 1.263677 2.143074 -0.506435 8 6 0 1.414600 0.094828 0.318214 9 1 0 1.423763 0.107859 1.428979 10 1 0 2.474455 0.128413 0.004002 11 6 0 0.770678 -1.214119 -0.175471 12 1 0 1.142563 -2.052632 0.442002 13 1 0 1.125625 -1.414161 -1.205427 14 6 0 -0.770082 -1.214450 -0.175612 15 1 0 -1.124763 -1.414373 -1.205684 16 1 0 -1.141722 -2.053278 0.441579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008560 2.5802373 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 146.4656811179 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: "H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000003 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) = -0.178023364558E-02 A.U. after 9 cycles NFock= 8 Conv=0.26D-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 0.000017533 0.000094966 -0.000000435 2 1 -0.000019040 0.000004974 0.000014292 3 1 0.000002346 -0.000051281 -0.000024147 4 6 0.000050393 0.000060701 0.000013018 5 1 -0.000024760 -0.000017003 -0.000001874 6 6 0.000050401 -0.000060851 0.000013223 7 1 -0.000024765 0.000017111 -0.000001882 8 6 0.000017111 -0.000095030 -0.000000628 9 1 -0.000019063 -0.000004896 0.000014320 10 1 0.000002510 0.000051235 -0.000024201 11 6 -0.000037722 -0.000024968 0.000008067 12 1 0.000008912 -0.000004335 0.000006936 13 1 0.000002448 0.000003566 -0.000015732 14 6 -0.000037660 0.000025080 0.000007880 15 1 0.000002326 -0.000003546 -0.000015743 16 1 0.000009029 0.000004276 0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095030 RMS 0.000030938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067680 RMS 0.000016157 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= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04596 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 0.16004 0.19602 0.20666 Eigenvalues --- 0.21655 0.27097 0.27427 0.28300 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32971 0.33011 0.33064 0.34538 0.35495 Eigenvalues --- 0.35963 0.58162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32119979D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14565 -0.08975 -0.14295 0.08704 Iteration 1 RMS(Cart)= 0.00016664 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91010 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A3 1.91130 0.00001 0.00011 0.00008 0.00018 1.91149 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A6 1.95123 0.00001 0.00004 0.00004 0.00008 1.95131 A7 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04005 A8 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A12 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A14 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A15 1.95128 0.00001 0.00004 0.00004 0.00008 1.95137 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.91129 0.00001 0.00011 0.00007 0.00018 1.91147 A18 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A19 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A20 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A21 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A25 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A26 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90172 0.00001 0.00002 0.00002 0.00004 1.90176 A28 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A29 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75178 0.00001 0.00063 -0.00011 0.00052 -1.75126 D2 1.38620 0.00000 0.00022 0.00008 0.00029 1.38650 D3 0.27709 0.00000 0.00063 -0.00014 0.00049 0.27758 D4 -2.86811 0.00000 0.00022 0.00004 0.00026 -2.86785 D5 2.41994 0.00000 0.00049 -0.00013 0.00035 2.42029 D6 -0.72526 -0.00001 0.00008 0.00005 0.00013 -0.72513 D7 -1.41639 0.00001 -0.00013 0.00006 -0.00007 -1.41647 D8 2.74187 0.00001 -0.00013 0.00006 -0.00007 2.74180 D9 0.73630 0.00000 -0.00016 0.00004 -0.00012 0.73618 D10 2.84398 0.00000 -0.00018 -0.00002 -0.00020 2.84378 D11 0.71906 0.00000 -0.00019 -0.00002 -0.00020 0.71886 D12 -1.28651 -0.00001 -0.00021 -0.00004 -0.00025 -1.28676 D13 0.68646 0.00001 -0.00007 -0.00004 -0.00011 0.68635 D14 -1.43846 0.00000 -0.00007 -0.00004 -0.00011 -1.43857 D15 2.83915 0.00000 -0.00009 -0.00006 -0.00015 2.83900 D16 -3.13774 0.00001 0.00044 -0.00020 0.00024 -3.13750 D17 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13771 -0.00001 -0.00044 0.00020 -0.00024 3.13746 D20 -1.38628 0.00000 -0.00022 -0.00008 -0.00030 -1.38657 D21 2.86806 0.00000 -0.00022 -0.00004 -0.00026 2.86780 D22 0.72519 0.00001 -0.00008 -0.00005 -0.00013 0.72507 D23 1.75168 -0.00001 -0.00063 0.00010 -0.00053 1.75115 D24 -0.27717 0.00000 -0.00063 0.00014 -0.00049 -0.27766 D25 -2.42004 0.00000 -0.00049 0.00013 -0.00036 -2.42039 D26 -2.83879 0.00000 0.00010 0.00007 0.00017 -2.83863 D27 1.43883 0.00000 0.00007 0.00005 0.00012 1.43895 D28 -0.68610 -0.00001 0.00007 0.00005 0.00012 -0.68598 D29 -0.73594 0.00000 0.00016 -0.00003 0.00013 -0.73581 D30 -2.74150 -0.00001 0.00014 -0.00005 0.00009 -2.74141 D31 1.41675 -0.00001 0.00013 -0.00004 0.00009 1.41684 D32 1.28685 0.00001 0.00021 0.00005 0.00026 1.28711 D33 -0.71871 0.00000 0.00019 0.00003 0.00022 -0.71850 D34 -2.84364 0.00000 0.00019 0.00003 0.00022 -2.84342 D35 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D36 2.12309 0.00000 -0.00001 -0.00001 -0.00002 2.12307 D37 -2.14652 0.00000 0.00000 -0.00002 -0.00002 -2.14654 D38 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 D39 -2.01382 0.00000 -0.00001 0.00000 -0.00001 -2.01383 D40 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D41 -2.12360 0.00000 0.00001 0.00000 0.00000 -2.12360 D42 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D43 2.01330 0.00000 0.00001 -0.00002 -0.00001 2.01330 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.672980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0111 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6619 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5096 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0828 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.599 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7973 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.887 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8065 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3059 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8072 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8865 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6607 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0823 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.8003 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.509 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5985 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9595 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5181 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7295 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6833 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7283 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5178 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9603 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6837 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6462 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9344 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3696 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4236 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8762 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3306 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.6524 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5544 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.1534 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 157.0977 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.1869 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.9482 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.1993 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.7115 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.3312 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.4177 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.6715 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7794 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0019 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7774 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4277 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3279 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 41.5506 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3638 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8805 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.6579 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -162.6509 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 82.4388 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.3106 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -42.1663 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -157.0766 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.174 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 73.731 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -41.1792 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -162.9286 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0142 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 121.6444 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -122.9868 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.9581 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3834 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0145 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.6736 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0151 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091711 -1.414474 0.317649 2 1 0 -0.178020 -1.423415 1.425133 3 1 0 -0.105901 -2.474338 0.002002 4 6 0 -1.262539 -0.666835 -0.249114 5 1 0 -2.080819 -1.260943 -0.640496 6 6 0 -1.260419 0.670819 -0.249103 7 1 0 -2.076813 1.267521 -0.640477 8 6 0 -0.087254 1.414750 0.317708 9 1 0 -0.173629 1.424002 1.425185 10 1 0 -0.098069 2.474645 0.002028 11 6 0 1.250271 0.768406 -0.088455 12 1 0 2.046834 1.138795 0.583093 13 1 0 1.518575 1.122926 -1.102922 14 6 0 1.247795 -0.772351 -0.088669 15 1 0 1.514690 -1.127458 -1.103303 16 1 0 2.043331 -1.145487 0.582573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770577 0.000000 4 C 1.500341 2.133471 2.160541 0.000000 5 H 2.213179 2.813159 2.405293 1.084308 0.000000 6 C 2.456732 2.891448 3.359759 1.337656 2.134935 7 H 3.471560 3.887582 4.277708 2.134933 2.528467 8 C 2.829227 3.047919 3.901926 2.456741 3.471568 9 H 3.047999 2.847421 4.150554 2.891471 3.887588 10 H 3.901910 4.150481 4.948990 3.359756 4.277704 11 C 2.594379 3.022424 3.516074 2.898266 3.939437 12 H 3.341110 3.496273 4.245782 3.860676 4.928836 13 H 3.324070 3.969049 4.098791 3.415674 4.341924 14 C 1.540030 2.179089 2.176574 2.517668 3.409238 15 H 2.163795 3.057097 2.379517 2.941907 3.627629 16 H 2.168166 2.391976 2.592702 3.442323 4.303236 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213174 0.000000 9 H 2.133457 2.813104 1.110880 0.000000 10 H 2.160535 2.405284 1.105961 1.770575 0.000000 11 C 2.517716 3.409301 1.540033 2.179084 2.176571 12 H 3.442306 4.303272 2.168158 2.391845 2.592825 13 H 2.942144 3.627888 2.163801 3.057046 2.379410 14 C 2.898209 3.939364 2.594399 3.022610 3.516043 15 H 3.415361 4.341547 3.323901 3.969084 4.098524 16 H 3.860753 4.928899 3.341311 3.496739 4.245937 11 12 13 14 15 11 C 0.000000 12 H 1.105747 0.000000 13 H 1.107616 1.766905 0.000000 14 C 1.540760 2.177661 2.166589 0.000000 15 H 2.166595 2.874545 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874363 1.105746 1.766908 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 -1.414627 0.094107 0.318281 2 1 0 -1.423658 0.107039 1.429047 3 1 0 -2.474535 0.127184 0.004199 4 6 0 -0.669164 1.301188 -0.169842 5 1 0 -1.264790 2.142451 -0.506339 6 6 0 0.668492 1.301517 -0.169891 7 1 0 1.263677 2.143074 -0.506435 8 6 0 1.414600 0.094828 0.318214 9 1 0 1.423763 0.107859 1.428979 10 1 0 2.474455 0.128413 0.004002 11 6 0 0.770678 -1.214119 -0.175471 12 1 0 1.142563 -2.052632 0.442002 13 1 0 1.125625 -1.414161 -1.205427 14 6 0 -0.770082 -1.214450 -0.175612 15 1 0 -1.124763 -1.414373 -1.205684 16 1 0 -1.141722 -2.053278 0.441579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008560 2.5802373 ********************************************************************** 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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871827 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.871823 0.000000 16 H 0.000000 0.000000 0.000000 0.877797 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.140847 10 H 0.128691 11 C -0.243393 12 H 0.122204 13 H 0.128173 14 C -0.243391 15 H 0.128177 16 H 0.122203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021732 6 C -0.021729 8 C 0.014743 11 C 0.006985 14 C 0.006989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656811179D+02 E-N=-2.509985951069D+02 KE=-2.116451058024D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C6H10|AP6715|22-Jan-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.0917111486,-1.4144741555,0.3176488305|H,-0.178019 9556,-1.4234153298,1.4251328389|H,-0.1059011677,-2.474338469,0.0020020 989|C,-1.2625390871,-0.6668350059,-0.2491143447|H,-2.0808186944,-1.260 9425442,-0.6404960508|C,-1.2604186741,0.6708189234,-0.2491027977|H,-2. 0768126454,1.2675210732,-0.6404772046|C,-0.0872540087,1.4147495699,0.3 177076208|H,-0.1736293573,1.4240024644,1.4251854594|H,-0.0980687559,2. 4746449954,0.0020283279|C,1.2502713323,0.7684060744,-0.088454987|H,2.0 468337849,1.1387945624,0.583092782|H,1.5185746022,1.1229262197,-1.1029 218374|C,1.2477947287,-0.7723514826,-0.0886689233|H,1.5146903081,-1.12 74584238,-1.1033026875|H,2.0433307387,-1.145487472,0.5825728745||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.554e-009|RMSF=3.094 e-005|Dipole=0.1779396,-0.0002641,0.0978977|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:14:25 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: "H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0917111486,-1.4144741555,0.3176488305 H,0,-0.1780199556,-1.4234153298,1.4251328389 H,0,-0.1059011677,-2.474338469,0.0020020989 C,0,-1.2625390871,-0.6668350059,-0.2491143447 H,0,-2.0808186944,-1.2609425442,-0.6404960508 C,0,-1.2604186741,0.6708189234,-0.2491027977 H,0,-2.0768126454,1.2675210732,-0.6404772046 C,0,-0.0872540087,1.4147495699,0.3177076208 H,0,-0.1736293573,1.4240024644,1.4251854594 H,0,-0.0980687559,2.4746449954,0.0020283279 C,0,1.2502713323,0.7684060744,-0.088454987 H,0,2.0468337849,1.1387945624,0.583092782 H,0,1.5185746022,1.1229262197,-1.1029218374 C,0,1.2477947287,-0.7723514826,-0.0886689233 H,0,1.5146903081,-1.1274584238,-1.1033026875 H,0,2.0433307387,-1.145487472,0.5825728745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0111 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6619 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5096 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0828 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.599 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.7973 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.887 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8065 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3061 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3059 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8072 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8865 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6607 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0823 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.8003 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0107 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.509 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.5985 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.9595 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.5181 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7295 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9342 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6833 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7283 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5178 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9603 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6837 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6462 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9344 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3696 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4236 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.8762 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3306 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 138.6524 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -41.5544 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -81.1534 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 157.0977 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 42.1869 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 162.9482 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 41.1993 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -73.7115 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 39.3312 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -82.4177 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 162.6715 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.7794 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0019 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.7774 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -79.4277 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 164.3279 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 41.5506 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 100.3638 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -15.8805 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -138.6579 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -162.6509 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 82.4388 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -39.3106 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -42.1663 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -157.0766 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 81.174 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 73.731 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -41.1792 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -162.9286 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0142 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 121.6444 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -122.9868 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 122.9581 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3834 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0145 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -121.6736 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0151 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3538 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 -0.091711 -1.414474 0.317649 2 1 0 -0.178020 -1.423415 1.425133 3 1 0 -0.105901 -2.474338 0.002002 4 6 0 -1.262539 -0.666835 -0.249114 5 1 0 -2.080819 -1.260943 -0.640496 6 6 0 -1.260419 0.670819 -0.249103 7 1 0 -2.076813 1.267521 -0.640477 8 6 0 -0.087254 1.414750 0.317708 9 1 0 -0.173629 1.424002 1.425185 10 1 0 -0.098069 2.474645 0.002028 11 6 0 1.250271 0.768406 -0.088455 12 1 0 2.046834 1.138795 0.583093 13 1 0 1.518575 1.122926 -1.102922 14 6 0 1.247795 -0.772351 -0.088669 15 1 0 1.514690 -1.127458 -1.103303 16 1 0 2.043331 -1.145487 0.582573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770577 0.000000 4 C 1.500341 2.133471 2.160541 0.000000 5 H 2.213179 2.813159 2.405293 1.084308 0.000000 6 C 2.456732 2.891448 3.359759 1.337656 2.134935 7 H 3.471560 3.887582 4.277708 2.134933 2.528467 8 C 2.829227 3.047919 3.901926 2.456741 3.471568 9 H 3.047999 2.847421 4.150554 2.891471 3.887588 10 H 3.901910 4.150481 4.948990 3.359756 4.277704 11 C 2.594379 3.022424 3.516074 2.898266 3.939437 12 H 3.341110 3.496273 4.245782 3.860676 4.928836 13 H 3.324070 3.969049 4.098791 3.415674 4.341924 14 C 1.540030 2.179089 2.176574 2.517668 3.409238 15 H 2.163795 3.057097 2.379517 2.941907 3.627629 16 H 2.168166 2.391976 2.592702 3.442323 4.303236 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213174 0.000000 9 H 2.133457 2.813104 1.110880 0.000000 10 H 2.160535 2.405284 1.105961 1.770575 0.000000 11 C 2.517716 3.409301 1.540033 2.179084 2.176571 12 H 3.442306 4.303272 2.168158 2.391845 2.592825 13 H 2.942144 3.627888 2.163801 3.057046 2.379410 14 C 2.898209 3.939364 2.594399 3.022610 3.516043 15 H 3.415361 4.341547 3.323901 3.969084 4.098524 16 H 3.860753 4.928899 3.341311 3.496739 4.245937 11 12 13 14 15 11 C 0.000000 12 H 1.105747 0.000000 13 H 1.107616 1.766905 0.000000 14 C 1.540760 2.177661 2.166589 0.000000 15 H 2.166595 2.874545 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874363 1.105746 1.766908 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 -1.414627 0.094107 0.318281 2 1 0 -1.423658 0.107039 1.429047 3 1 0 -2.474535 0.127184 0.004199 4 6 0 -0.669164 1.301188 -0.169842 5 1 0 -1.264790 2.142451 -0.506339 6 6 0 0.668492 1.301517 -0.169891 7 1 0 1.263677 2.143074 -0.506435 8 6 0 1.414600 0.094828 0.318214 9 1 0 1.423763 0.107859 1.428979 10 1 0 2.474455 0.128413 0.004002 11 6 0 0.770678 -1.214119 -0.175471 12 1 0 1.142563 -2.052632 0.442002 13 1 0 1.125625 -1.414161 -1.205427 14 6 0 -0.770082 -1.214450 -0.175612 15 1 0 -1.124763 -1.414373 -1.205684 16 1 0 -1.141722 -2.053278 0.441579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088539 4.6008560 2.5802373 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 146.4656811179 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: "H:\Year 3\Computational Lab\Exercise 1\Minimisation PM6 Exercise 1 Product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.178023364654E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871827 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.871823 0.000000 16 H 0.000000 0.000000 0.000000 0.877797 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.140847 10 H 0.128691 11 C -0.243393 12 H 0.122204 13 H 0.128173 14 C -0.243391 15 H 0.128177 16 H 0.122203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021732 6 C -0.021729 8 C 0.014743 11 C 0.006985 14 C 0.006989 APT charges: 1 1 C -0.271749 2 H 0.129669 3 H 0.129018 4 C -0.143341 5 H 0.146465 6 C -0.143331 7 H 0.146463 8 C -0.271754 9 H 0.129667 10 H 0.129019 11 C -0.218683 12 H 0.111870 13 H 0.116735 14 C -0.218682 15 H 0.116736 16 H 0.111873 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013062 4 C 0.003123 6 C 0.003132 8 C -0.013068 11 C 0.009922 14 C 0.009926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656811179D+02 E-N=-2.509985951063D+02 KE=-2.116451058029D+01 Exact polarizability: 57.668 0.005 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.004 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 --- -43.2567 -2.4409 -0.8392 -0.0043 0.2562 0.6587 Low frequencies --- 3.2167 170.1315 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6167316 2.1082844 5.5104626 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 -- -43.2559 170.1315 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 3 1 0.01 0.00 -0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 8 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 9 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 10 1 0.01 0.00 0.18 0.00 0.00 0.41 0.04 -0.01 0.31 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 13 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 0.07 0.00 0.00 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 0.02 0.00 15 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 16 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 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 -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 9 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 10 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 13 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.6216 776.8242 910.6715 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 8 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 9 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 10 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 12 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 15 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 16 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 10 11 12 A A A Frequencies -- 913.0247 939.2884 987.4066 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 2 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 -0.31 0.11 0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 8 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 9 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 10 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 13 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 14 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 15 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 989.4739 1048.8270 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 0.10 0.03 0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 3 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 1 0.30 -0.16 0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 8 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 9 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 10 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 12 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 13 1 0.14 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 15 1 0.14 0.08 -0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 16 17 18 A A A Frequencies -- 1117.7043 1143.1413 1157.8394 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 1 0.05 0.52 -0.01 0.07 -0.41 -0.03 0.01 -0.06 -0.02 3 1 0.00 -0.31 0.01 0.01 0.50 -0.01 -0.01 -0.18 0.01 4 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 0.01 0.02 0.00 5 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 0.08 0.05 -0.03 6 6 0.00 -0.04 0.05 -0.02 0.01 0.02 0.01 -0.02 0.00 7 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 0.08 -0.05 0.03 8 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 0.04 0.03 9 1 -0.06 0.52 -0.01 0.07 0.41 0.03 0.01 0.06 0.02 10 1 0.00 -0.31 0.01 0.02 -0.50 0.01 -0.01 0.18 -0.01 11 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 -0.01 -0.06 0.04 12 1 0.00 0.00 0.00 0.08 0.10 0.07 0.38 0.11 0.01 13 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 -0.49 -0.20 -0.10 14 6 0.02 -0.03 -0.03 0.01 0.00 0.06 -0.01 0.06 -0.04 15 1 -0.17 0.09 0.01 -0.04 0.18 0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 0.08 -0.10 -0.07 0.38 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.2747 1173.3468 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 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 3 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.29 -0.21 0.05 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 8 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 9 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 13 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 14 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 15 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 16 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4830 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 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 3 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 7 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 9 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 10 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 25 26 27 A A A Frequencies -- 1277.9468 1281.1607 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 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 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 3 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 -0.01 -0.01 9 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 10 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.05 0.02 12 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 13 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 0.29 -0.36 0.19 14 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 15 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.5486 1322.9229 1339.9970 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 28.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 9 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 10 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 13 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.4531 1786.2612 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 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 3 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 4 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 5 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.01 0.01 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.02 -0.01 8 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 9 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 10 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 13 1 -0.32 -0.18 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 14 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 34 35 36 A A A Frequencies -- 2667.1395 2675.5283 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5779 7.1256 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 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 8 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 9 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 10 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 13 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 16 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.9556 2741.0028 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6605 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 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 3 1 -0.11 0.01 -0.03 0.51 -0.01 0.16 0.12 0.00 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 8 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 9 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 10 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 -0.12 0.00 0.04 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 0.38 -0.29 -0.02 0.05 -0.04 0.15 -0.35 0.27 13 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 14 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 15 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 16 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 -0.15 -0.35 0.27 40 41 42 A A A Frequencies -- 2742.4808 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2208 73.0370 55.4438 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 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 13 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58135 392.26205 699.44776 X -0.00326 0.99999 0.00000 Y 0.99999 0.00326 -0.00316 Z 0.00316 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.13 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 0.631265D-49 -49.199788 -113.286699 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184073D-61 -61.735009 -142.150111 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303465 -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 0.000017533 0.000094966 -0.000000435 2 1 -0.000019039 0.000004974 0.000014292 3 1 0.000002346 -0.000051281 -0.000024147 4 6 0.000050393 0.000060701 0.000013018 5 1 -0.000024760 -0.000017003 -0.000001874 6 6 0.000050401 -0.000060851 0.000013223 7 1 -0.000024765 0.000017111 -0.000001882 8 6 0.000017112 -0.000095030 -0.000000628 9 1 -0.000019062 -0.000004896 0.000014320 10 1 0.000002510 0.000051235 -0.000024202 11 6 -0.000037722 -0.000024968 0.000008067 12 1 0.000008912 -0.000004335 0.000006936 13 1 0.000002448 0.000003566 -0.000015732 14 6 -0.000037660 0.000025080 0.000007879 15 1 0.000002326 -0.000003546 -0.000015743 16 1 0.000009029 0.000004276 0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095030 RMS 0.000030938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067681 RMS 0.000016157 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: D42 D43 D39 D41 D36 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D40 D38 D37 D35 D30 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16985 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014793 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R13 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R16 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 A1 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A2 1.89651 -0.00001 0.00000 -0.00015 -0.00015 1.89636 A3 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91278 A6 1.95123 0.00001 0.00000 0.00003 0.00003 1.95126 A7 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A8 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A12 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A13 1.89649 -0.00001 0.00000 -0.00017 -0.00017 1.89632 A14 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93871 A15 1.95128 0.00001 0.00000 0.00008 0.00008 1.95136 A16 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A18 1.91285 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A19 1.90170 0.00001 0.00000 0.00006 0.00006 1.90176 A20 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A21 2.00241 -0.00001 0.00000 -0.00002 -0.00002 2.00239 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A24 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A25 2.00239 -0.00001 0.00000 -0.00004 -0.00004 2.00235 A26 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A27 1.90172 0.00001 0.00000 0.00007 0.00007 1.90179 A28 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A29 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -1.75178 0.00001 0.00000 0.00036 0.00036 -1.75142 D2 1.38620 0.00000 0.00000 0.00010 0.00010 1.38631 D3 0.27709 0.00000 0.00000 0.00031 0.00031 0.27740 D4 -2.86811 0.00000 0.00000 0.00005 0.00005 -2.86806 D5 2.41994 0.00000 0.00000 0.00019 0.00019 2.42013 D6 -0.72526 -0.00001 0.00000 -0.00007 -0.00007 -0.72533 D7 -1.41639 0.00001 0.00000 0.00025 0.00025 -1.41614 D8 2.74187 0.00001 0.00000 0.00025 0.00025 2.74213 D9 0.73630 0.00000 0.00000 0.00021 0.00021 0.73651 D10 2.84398 0.00000 0.00000 0.00013 0.00013 2.84411 D11 0.71906 0.00000 0.00000 0.00013 0.00013 0.71919 D12 -1.28651 -0.00001 0.00000 0.00009 0.00009 -1.28642 D13 0.68646 0.00001 0.00000 0.00022 0.00022 0.68668 D14 -1.43846 0.00000 0.00000 0.00022 0.00022 -1.43824 D15 2.83915 0.00000 0.00000 0.00018 0.00018 2.83933 D16 -3.13774 0.00001 0.00000 0.00027 0.00027 -3.13747 D17 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13771 -0.00001 0.00000 -0.00031 -0.00031 3.13740 D20 -1.38628 0.00000 0.00000 -0.00017 -0.00017 -1.38645 D21 2.86806 0.00000 0.00000 -0.00010 -0.00010 2.86796 D22 0.72519 0.00001 0.00000 0.00000 0.00000 0.72519 D23 1.75168 -0.00001 0.00000 -0.00046 -0.00046 1.75122 D24 -0.27717 0.00000 0.00000 -0.00039 -0.00039 -0.27755 D25 -2.42004 0.00000 0.00000 -0.00029 -0.00029 -2.42032 D26 -2.83879 0.00000 0.00000 0.00018 0.00018 -2.83862 D27 1.43883 0.00000 0.00000 0.00014 0.00014 1.43897 D28 -0.68610 -0.00001 0.00000 0.00014 0.00014 -0.68596 D29 -0.73594 0.00000 0.00000 0.00014 0.00014 -0.73580 D30 -2.74150 -0.00001 0.00000 0.00011 0.00011 -2.74139 D31 1.41675 -0.00001 0.00000 0.00011 0.00011 1.41686 D32 1.28685 0.00001 0.00000 0.00025 0.00025 1.28710 D33 -0.71871 0.00000 0.00000 0.00022 0.00022 -0.71850 D34 -2.84364 0.00000 0.00000 0.00021 0.00021 -2.84343 D35 -0.00025 0.00000 0.00000 -0.00025 -0.00025 -0.00049 D36 2.12309 0.00000 0.00000 -0.00026 -0.00026 2.12284 D37 -2.14652 0.00000 0.00000 -0.00027 -0.00027 -2.14680 D38 2.14602 0.00000 0.00000 -0.00022 -0.00022 2.14580 D39 -2.01382 0.00000 0.00000 -0.00023 -0.00023 -2.01405 D40 -0.00025 0.00000 0.00000 -0.00025 -0.00025 -0.00050 D41 -2.12360 0.00000 0.00000 -0.00025 -0.00025 -2.12385 D42 -0.00026 0.00000 0.00000 -0.00026 -0.00026 -0.00052 D43 2.01330 0.00000 0.00000 -0.00028 -0.00028 2.01303 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-4.849343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0111 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6619 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5096 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0828 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.599 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7973 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.887 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8065 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3059 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8072 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8865 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6607 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0823 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.8003 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.509 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5985 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9595 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5181 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7295 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6833 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7283 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5178 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9603 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6837 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6462 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9344 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3696 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4236 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8762 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3306 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.6524 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5544 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.1534 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 157.0977 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.1869 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.9482 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.1993 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.7115 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.3312 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.4177 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.6715 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7794 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0019 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7774 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4277 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3279 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 41.5506 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3638 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8805 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.6579 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -162.6509 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 82.4388 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.3106 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -42.1663 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -157.0766 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.174 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 73.731 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -41.1792 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -162.9286 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0142 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 121.6444 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -122.9868 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.9581 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3834 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0145 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.6736 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0151 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H10|AP6715|22-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.0917111486,-1.4144741555,0.3176488305|H,-0.1 780199556,-1.4234153298,1.4251328389|H,-0.1059011677,-2.474338469,0.00 20020989|C,-1.2625390871,-0.6668350059,-0.2491143447|H,-2.0808186944,- 1.2609425442,-0.6404960508|C,-1.2604186741,0.6708189234,-0.2491027977| H,-2.0768126454,1.2675210732,-0.6404772046|C,-0.0872540087,1.414749569 9,0.3177076208|H,-0.1736293573,1.4240024644,1.4251854594|H,-0.09806875 59,2.4746449954,0.0020283279|C,1.2502713323,0.7684060744,-0.088454987| H,2.0468337849,1.1387945624,0.583092782|H,1.5185746022,1.1229262197,-1 .1029218374|C,1.2477947287,-0.7723514826,-0.0886689233|H,1.5146903081, 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:15:00 2018.