Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11048. 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 12-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\hexene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47287 1.02713 0. H -0.56889 1.13114 0.63199 H -1.10497 0.90295 -1.04039 C -2.29642 2.27986 0.07035 H -1.72662 3.20638 0.02883 C -3.63049 2.27977 0.15827 C -4.45387 1.02694 0.22877 H -5.35799 1.13081 -0.40302 H -4.20042 3.20622 0.19968 H -4.8215 0.90268 1.26925 C -3.6643 -0.22108 -0.19773 H -4.21275 -1.13489 0.09313 H -3.57974 -0.24652 -1.30125 C -2.2623 -0.22104 0.42631 H -1.71375 -1.13475 0.13532 H -2.34683 -0.2467 1.52983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.5008 estimate D2E/DX2 ! ! R4 R(1,14) 1.5372 estimate D2E/DX2 ! ! R5 R(4,5) 1.0885 estimate D2E/DX2 ! ! R6 R(4,6) 1.337 estimate D2E/DX2 ! ! R7 R(6,7) 1.5008 estimate D2E/DX2 ! ! R8 R(6,9) 1.0885 estimate D2E/DX2 ! ! R9 R(7,8) 1.1079 estimate D2E/DX2 ! ! R10 R(7,10) 1.1105 estimate D2E/DX2 ! ! R11 R(7,11) 1.5372 estimate D2E/DX2 ! ! R12 R(11,12) 1.1047 estimate D2E/DX2 ! ! R13 R(11,13) 1.1071 estimate D2E/DX2 ! ! R14 R(11,14) 1.5346 estimate D2E/DX2 ! ! R15 R(14,15) 1.1047 estimate D2E/DX2 ! ! R16 R(14,16) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9389 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0376 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.6985 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6051 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.8264 estimate D2E/DX2 ! ! A6 A(4,1,14) 112.5168 estimate D2E/DX2 ! ! A7 A(1,4,5) 114.9254 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.4063 estimate D2E/DX2 ! ! A9 A(5,4,6) 121.6618 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.406 estimate D2E/DX2 ! ! A11 A(4,6,9) 121.6619 estimate D2E/DX2 ! ! A12 A(7,6,9) 114.9256 estimate D2E/DX2 ! ! A13 A(6,7,8) 110.0391 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.6047 estimate D2E/DX2 ! ! A15 A(6,7,11) 112.5138 estimate D2E/DX2 ! ! A16 A(8,7,10) 105.941 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.699 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.826 estimate D2E/DX2 ! ! A19 A(7,11,12) 110.092 estimate D2E/DX2 ! ! A20 A(7,11,13) 109.54 estimate D2E/DX2 ! ! A21 A(7,11,14) 110.8804 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.3411 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.2741 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.607 estimate D2E/DX2 ! ! A25 A(1,14,11) 110.8813 estimate D2E/DX2 ! ! A26 A(1,14,15) 110.0927 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.5414 estimate D2E/DX2 ! ! A28 A(11,14,15) 110.2733 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6079 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.3378 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 42.3453 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -138.5727 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -73.1985 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 105.8835 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 165.0012 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -15.9168 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 167.0498 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -70.6443 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 45.9502 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -76.901 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 45.405 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 161.9994 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 44.2034 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 166.5094 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -76.8962 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 1.4745 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -179.504 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.5036 estimate D2E/DX2 ! ! D19 D(5,4,6,9) -0.4821 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -138.5864 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 105.8667 estimate D2E/DX2 ! ! D22 D(4,6,7,11) -15.9309 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 42.332 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -73.2149 estimate D2E/DX2 ! ! D25 D(9,6,7,11) 164.9875 estimate D2E/DX2 ! ! D26 D(6,7,11,12) 166.5227 estimate D2E/DX2 ! ! D27 D(6,7,11,13) -76.8801 estimate D2E/DX2 ! ! D28 D(6,7,11,14) 44.2168 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -70.6308 estimate D2E/DX2 ! ! D30 D(8,7,11,13) 45.9664 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 167.0634 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 45.421 estimate D2E/DX2 ! ! D33 D(10,7,11,13) 162.0182 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -76.8848 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -59.3099 estimate D2E/DX2 ! ! D36 D(7,11,14,15) 178.4894 estimate D2E/DX2 ! ! D37 D(7,11,14,16) 61.7505 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 178.4904 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 56.2896 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -60.4493 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 61.7476 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -60.4531 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -177.1921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472868 1.027132 0.000000 2 1 0 -0.568887 1.131143 0.631988 3 1 0 -1.104965 0.902954 -1.040393 4 6 0 -2.296424 2.279859 0.070348 5 1 0 -1.726618 3.206380 0.028831 6 6 0 -3.630487 2.279774 0.158268 7 6 0 -4.453867 1.026939 0.228771 8 1 0 -5.357985 1.130810 -0.403022 9 1 0 -4.200420 3.206225 0.199677 10 1 0 -4.821496 0.902681 1.269250 11 6 0 -3.664298 -0.221079 -0.197727 12 1 0 -4.212745 -1.134893 0.093134 13 1 0 -3.579742 -0.246521 -1.301250 14 6 0 -2.262296 -0.221035 0.426308 15 1 0 -1.713750 -1.134754 0.135323 16 1 0 -2.346831 -0.246696 1.529832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770962 0.000000 4 C 1.500839 2.149272 2.132882 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304112 3.116197 1.336957 2.121337 7 C 2.989764 3.907238 3.583475 2.499893 3.496831 8 H 3.907341 4.899664 4.306546 3.304171 4.204915 9 H 3.496835 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306156 4.375735 3.116083 4.052646 11 C 2.529722 3.478290 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915780 5.003160 13 H 2.784665 3.834138 2.741142 3.148139 4.138322 14 C 1.537158 2.176769 2.180362 2.526330 3.491721 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918238 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149282 1.107872 0.000000 9 H 1.088508 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614582 0.000000 11 C 2.526290 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586727 4.342443 2.430131 13 H 2.918036 2.174111 2.421983 3.815688 3.077351 14 C 2.863187 2.529712 3.478299 3.943830 2.919382 15 H 3.915790 3.491402 4.324702 5.003176 3.885231 16 H 3.148335 2.784691 3.834123 4.138571 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104740 0.000000 13 H 1.107050 1.770368 0.000000 14 C 1.534610 2.179540 2.172733 0.000000 15 H 2.179532 2.499351 2.516868 1.104743 0.000000 16 H 2.172748 2.516869 3.087895 1.107055 1.770337 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 1.490499 0.054373 -0.114330 2 1 0 2.394480 0.158383 0.517658 3 1 0 1.858402 -0.069805 -1.154723 4 6 0 0.666944 1.307101 -0.043982 5 1 0 1.236750 2.233621 -0.085499 6 6 0 -0.667119 1.307016 0.043938 7 6 0 -1.490500 0.054182 0.114441 8 1 0 -2.394618 0.158053 -0.517352 9 1 0 -1.237052 2.233468 0.085347 10 1 0 -1.858129 -0.070076 1.154920 11 6 0 -0.700932 -1.193837 -0.312057 12 1 0 -1.249379 -2.107650 -0.021196 13 1 0 -0.616376 -1.219279 -1.415580 14 6 0 0.701070 -1.193793 0.311978 15 1 0 1.249616 -2.107513 0.020993 16 1 0 0.616535 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111297 4.5413472 2.5447097 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 146.4412441136 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=895158. 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) = -0.618508445029E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256190 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 4.256192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860938 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256190 2 H 0.132536 3 H 0.139058 4 C -0.156643 5 H 0.132026 6 C -0.156644 7 C -0.256192 8 H 0.132534 9 H 0.132026 10 H 0.139062 11 C -0.245263 12 H 0.122037 13 H 0.132443 14 C -0.245266 15 H 0.122037 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 4 C -0.024617 6 C -0.024617 7 C 0.015403 11 C 0.009217 14 C 0.009210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412441136D+02 E-N=-2.509574516183D+02 KE=-2.116771814398D+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 0.000005785 -0.000001606 -0.000002051 2 1 -0.000003658 -0.000001001 -0.000000864 3 1 -0.000001882 -0.000000087 0.000001907 4 6 0.000003687 -0.000004722 0.000002144 5 1 0.000001056 0.000000623 -0.000001122 6 6 -0.000006275 -0.000000707 -0.000001071 7 6 0.000003604 -0.000002678 0.000003654 8 1 -0.000000227 -0.000000289 -0.000000603 9 1 -0.000000142 -0.000000598 0.000000961 10 1 -0.000000761 0.000000164 -0.000002158 11 6 -0.000002393 0.000003623 -0.000002529 12 1 0.000000758 0.000001148 -0.000000807 13 1 -0.000001404 0.000000362 0.000000272 14 6 0.000001804 -0.000001197 0.000006203 15 1 0.000000216 0.000002822 -0.000001189 16 1 -0.000000166 0.000004143 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000002478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005061 RMS 0.000001412 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 --- 0.00522 0.00553 0.01259 0.01383 0.01862 Eigenvalues --- 0.02970 0.03052 0.04115 0.04161 0.04851 Eigenvalues --- 0.05228 0.05738 0.05894 0.07450 0.08025 Eigenvalues --- 0.08028 0.09443 0.09444 0.09524 0.11824 Eigenvalues --- 0.12198 0.15997 0.15999 0.18677 0.18994 Eigenvalues --- 0.21977 0.27960 0.27962 0.28089 0.31498 Eigenvalues --- 0.31899 0.32548 0.32548 0.32825 0.32826 Eigenvalues --- 0.32914 0.32914 0.33163 0.33163 0.34986 Eigenvalues --- 0.34986 0.55667 RFO step: Lambda= 0.00000000D+00 EMin= 5.22092098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 R2 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09852 R3 2.83618 0.00000 0.00000 -0.00001 -0.00001 2.83617 R4 2.90481 0.00000 0.00000 -0.00002 -0.00002 2.90479 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R7 2.83618 0.00000 0.00000 0.00000 0.00000 2.83617 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09852 R11 2.90482 0.00000 0.00000 -0.00002 -0.00002 2.90480 R12 2.08766 0.00000 0.00000 0.00000 0.00000 2.08765 R13 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R14 2.89999 0.00000 0.00000 0.00000 0.00000 2.90000 R15 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08766 R16 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A1 1.84898 0.00000 0.00000 0.00002 0.00002 1.84900 A2 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A3 1.91460 0.00000 0.00000 -0.00001 -0.00001 1.91459 A4 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A5 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A6 1.96379 0.00000 0.00000 -0.00003 -0.00003 1.96376 A7 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00582 A8 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A9 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A10 2.15384 0.00000 0.00000 0.00000 0.00000 2.15384 A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A12 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A13 1.92054 0.00000 0.00000 0.00000 0.00000 1.92054 A14 1.89551 0.00000 0.00000 0.00001 0.00001 1.89553 A15 1.96374 0.00000 0.00000 -0.00001 -0.00001 1.96372 A16 1.84902 0.00000 0.00000 0.00000 0.00000 1.84902 A17 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A18 1.91682 0.00000 0.00000 0.00001 0.00001 1.91684 A19 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A20 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A21 1.93523 0.00000 0.00000 -0.00002 -0.00002 1.93521 A22 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A25 1.93524 0.00000 0.00000 -0.00001 -0.00001 1.93523 A26 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92147 A27 1.91186 0.00000 0.00000 -0.00002 -0.00002 1.91184 A28 1.92463 0.00000 0.00000 0.00001 0.00001 1.92464 A29 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A30 1.85595 0.00000 0.00000 0.00003 0.00003 1.85598 D1 0.73906 0.00000 0.00000 0.00001 0.00001 0.73908 D2 -2.41855 0.00000 0.00000 -0.00001 -0.00001 -2.41856 D3 -1.27755 0.00000 0.00000 -0.00002 -0.00002 -1.27757 D4 1.84802 0.00000 0.00000 -0.00004 -0.00004 1.84798 D5 2.87981 0.00000 0.00000 -0.00001 -0.00001 2.87980 D6 -0.27780 0.00000 0.00000 -0.00003 -0.00003 -0.27784 D7 2.91557 0.00000 0.00000 0.00005 0.00005 2.91562 D8 -1.23298 0.00000 0.00000 0.00005 0.00005 -1.23292 D9 0.80198 0.00000 0.00000 0.00007 0.00007 0.80205 D10 -1.34218 0.00000 0.00000 0.00008 0.00008 -1.34210 D11 0.79247 0.00000 0.00000 0.00007 0.00007 0.79254 D12 2.82742 0.00000 0.00000 0.00009 0.00009 2.82752 D13 0.77149 0.00000 0.00000 0.00008 0.00008 0.77157 D14 2.90614 0.00000 0.00000 0.00007 0.00007 2.90621 D15 -1.34209 0.00000 0.00000 0.00009 0.00009 -1.34200 D16 0.02573 0.00000 0.00000 -0.00002 -0.00002 0.02572 D17 -3.13294 0.00000 0.00000 -0.00001 -0.00001 -3.13294 D18 -3.13293 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D19 -0.00841 0.00000 0.00000 -0.00003 -0.00003 -0.00844 D20 -2.41879 0.00000 0.00000 0.00004 0.00004 -2.41875 D21 1.84772 0.00000 0.00000 0.00004 0.00004 1.84776 D22 -0.27805 0.00000 0.00000 0.00002 0.00002 -0.27802 D23 0.73883 0.00000 0.00000 0.00003 0.00003 0.73887 D24 -1.27784 0.00000 0.00000 0.00003 0.00003 -1.27781 D25 2.87957 0.00000 0.00000 0.00001 0.00001 2.87959 D26 2.90637 0.00000 0.00000 0.00001 0.00001 2.90638 D27 -1.34181 0.00000 0.00000 0.00001 0.00001 -1.34180 D28 0.77173 0.00000 0.00000 0.00002 0.00002 0.77175 D29 -1.23274 0.00000 0.00000 -0.00001 -0.00001 -1.23275 D30 0.80227 0.00000 0.00000 -0.00001 -0.00001 0.80226 D31 2.91581 0.00000 0.00000 0.00000 0.00000 2.91581 D32 0.79275 0.00000 0.00000 -0.00001 -0.00001 0.79274 D33 2.82775 0.00000 0.00000 -0.00001 -0.00001 2.82774 D34 -1.34189 0.00000 0.00000 0.00000 0.00000 -1.34189 D35 -1.03515 0.00000 0.00000 -0.00008 -0.00008 -1.03523 D36 3.11523 0.00000 0.00000 -0.00007 -0.00007 3.11516 D37 1.07775 0.00000 0.00000 -0.00011 -0.00011 1.07764 D38 3.11524 0.00000 0.00000 -0.00007 -0.00007 3.11517 D39 0.98244 0.00000 0.00000 -0.00005 -0.00005 0.98238 D40 -1.05504 0.00000 0.00000 -0.00010 -0.00010 -1.05514 D41 1.07770 0.00000 0.00000 -0.00008 -0.00008 1.07762 D42 -1.05511 0.00000 0.00000 -0.00006 -0.00006 -1.05517 D43 -3.09258 0.00000 0.00000 -0.00011 -0.00011 -3.09270 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-8.761239D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0376 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6985 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6051 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8264 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5168 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9254 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4063 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6618 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.406 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6619 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,7,8) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6047 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5138 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.941 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.826 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.092 -DE/DX = 0.0 ! ! A20 A(7,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(7,11,14) 110.8804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3411 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2741 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.607 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8813 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0927 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5414 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2733 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6079 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3378 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3453 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5727 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.1985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8835 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 165.0012 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -15.9168 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0498 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6443 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9502 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.901 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.405 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 161.9994 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.2034 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5094 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8962 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.4745 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.504 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4821 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -138.5864 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 105.8667 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9309 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 42.332 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -73.2149 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 164.9875 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 166.5227 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -76.8801 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 44.2168 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -70.6308 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.9664 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 167.0634 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 45.421 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 162.0182 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -76.8848 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -59.3099 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 178.4894 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 61.7505 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.4904 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2896 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4493 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7476 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4531 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472868 1.027132 0.000000 2 1 0 -0.568887 1.131143 0.631988 3 1 0 -1.104965 0.902954 -1.040393 4 6 0 -2.296424 2.279859 0.070348 5 1 0 -1.726618 3.206380 0.028831 6 6 0 -3.630487 2.279774 0.158268 7 6 0 -4.453867 1.026939 0.228771 8 1 0 -5.357985 1.130810 -0.403022 9 1 0 -4.200420 3.206225 0.199677 10 1 0 -4.821496 0.902681 1.269250 11 6 0 -3.664298 -0.221079 -0.197727 12 1 0 -4.212745 -1.134893 0.093134 13 1 0 -3.579742 -0.246521 -1.301250 14 6 0 -2.262296 -0.221035 0.426308 15 1 0 -1.713750 -1.134754 0.135323 16 1 0 -2.346831 -0.246696 1.529832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770962 0.000000 4 C 1.500839 2.149272 2.132882 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304112 3.116197 1.336957 2.121337 7 C 2.989764 3.907238 3.583475 2.499893 3.496831 8 H 3.907341 4.899664 4.306546 3.304171 4.204915 9 H 3.496835 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306156 4.375735 3.116083 4.052646 11 C 2.529722 3.478290 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915780 5.003160 13 H 2.784665 3.834138 2.741142 3.148139 4.138322 14 C 1.537158 2.176769 2.180362 2.526330 3.491721 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918238 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149282 1.107872 0.000000 9 H 1.088508 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614582 0.000000 11 C 2.526290 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586727 4.342443 2.430131 13 H 2.918036 2.174111 2.421983 3.815688 3.077351 14 C 2.863187 2.529712 3.478299 3.943830 2.919382 15 H 3.915790 3.491402 4.324702 5.003176 3.885231 16 H 3.148335 2.784691 3.834123 4.138571 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104740 0.000000 13 H 1.107050 1.770368 0.000000 14 C 1.534610 2.179540 2.172733 0.000000 15 H 2.179532 2.499351 2.516868 1.104743 0.000000 16 H 2.172748 2.516869 3.087895 1.107055 1.770337 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 1.490499 0.054373 -0.114330 2 1 0 2.394480 0.158383 0.517658 3 1 0 1.858402 -0.069805 -1.154723 4 6 0 0.666944 1.307101 -0.043982 5 1 0 1.236750 2.233621 -0.085499 6 6 0 -0.667119 1.307016 0.043938 7 6 0 -1.490500 0.054182 0.114441 8 1 0 -2.394618 0.158053 -0.517352 9 1 0 -1.237052 2.233468 0.085347 10 1 0 -1.858129 -0.070076 1.154920 11 6 0 -0.700932 -1.193837 -0.312057 12 1 0 -1.249379 -2.107650 -0.021196 13 1 0 -0.616376 -1.219279 -1.415580 14 6 0 0.701070 -1.193793 0.311978 15 1 0 1.249616 -2.107513 0.020993 16 1 0 0.616535 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111297 4.5413472 2.5447097 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RPM6|ZDO|C6H10|YF2715|12-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.4728682,1.02713177,0.|H,-0.5688872,1.13114277,0.6 31988|H,-1.1049652,0.90295377,-1.040393|C,-2.2964242,2.27985877,0.0703 48|H,-1.7266182,3.20637977,0.028831|C,-3.6304872,2.27977377,0.158268|C ,-4.4538672,1.02693877,0.228771|H,-5.3579852,1.13080977,-0.403022|H,-4 .2004202,3.20622477,0.199677|H,-4.8214962,0.90268077,1.26925|C,-3.6642 982,-0.22107923,-0.197727|H,-4.2127452,-1.13489323,0.093134|H,-3.57974 22,-0.24652123,-1.30125|C,-2.2622962,-0.22103523,0.426308|H,-1.7137502 ,-1.13475423,0.135323|H,-2.3468312,-0.24669623,1.529832||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0061851|RMSD=1.924e-009|RMSF=2.478e-006|Di pole=0.0000492,-0.1462993,0.0000231|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 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:01:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\hexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4728682,1.02713177,0. H,0,-0.5688872,1.13114277,0.631988 H,0,-1.1049652,0.90295377,-1.040393 C,0,-2.2964242,2.27985877,0.070348 H,0,-1.7266182,3.20637977,0.028831 C,0,-3.6304872,2.27977377,0.158268 C,0,-4.4538672,1.02693877,0.228771 H,0,-5.3579852,1.13080977,-0.403022 H,0,-4.2004202,3.20622477,0.199677 H,0,-4.8214962,0.90268077,1.26925 C,0,-3.6642982,-0.22107923,-0.197727 H,0,-4.2127452,-1.13489323,0.093134 H,0,-3.5797422,-0.24652123,-1.30125 C,0,-2.2622962,-0.22103523,0.426308 H,0,-1.7137502,-1.13475423,0.135323 H,0,-2.3468312,-0.24669623,1.529832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9389 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0376 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.6985 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6051 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.8264 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5168 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9254 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4063 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6618 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.406 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 121.6619 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 114.9256 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 110.0391 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 108.6047 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 112.5138 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 105.941 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 109.699 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.826 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 110.092 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 109.54 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 110.8804 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3411 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2741 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.607 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8813 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.0927 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5414 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.2733 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6079 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3378 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 42.3453 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -138.5727 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -73.1985 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 105.8835 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 165.0012 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -15.9168 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 167.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -70.6443 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 45.9502 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -76.901 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 45.405 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 161.9994 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 44.2034 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 166.5094 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -76.8962 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 1.4745 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.504 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -179.5036 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.4821 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -138.5864 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) 105.8667 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -15.9309 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) 42.332 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) -73.2149 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) 164.9875 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 166.5227 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) -76.8801 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) 44.2168 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -70.6308 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 45.9664 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 167.0634 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 45.421 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) 162.0182 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -76.8848 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -59.3099 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) 178.4894 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 61.7505 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 178.4904 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 56.2896 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -60.4493 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 61.7476 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -60.4531 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -177.1921 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472868 1.027132 0.000000 2 1 0 -0.568887 1.131143 0.631988 3 1 0 -1.104965 0.902954 -1.040393 4 6 0 -2.296424 2.279859 0.070348 5 1 0 -1.726618 3.206380 0.028831 6 6 0 -3.630487 2.279774 0.158268 7 6 0 -4.453867 1.026939 0.228771 8 1 0 -5.357985 1.130810 -0.403022 9 1 0 -4.200420 3.206225 0.199677 10 1 0 -4.821496 0.902681 1.269250 11 6 0 -3.664298 -0.221079 -0.197727 12 1 0 -4.212745 -1.134893 0.093134 13 1 0 -3.579742 -0.246521 -1.301250 14 6 0 -2.262296 -0.221035 0.426308 15 1 0 -1.713750 -1.134754 0.135323 16 1 0 -2.346831 -0.246696 1.529832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 H 1.110491 1.770962 0.000000 4 C 1.500839 2.149272 2.132882 0.000000 5 H 2.194161 2.451683 2.614472 1.088505 0.000000 6 C 2.499896 3.304112 3.116197 1.336957 2.121337 7 C 2.989764 3.907238 3.583475 2.499893 3.496831 8 H 3.907341 4.899664 4.306546 3.304171 4.204915 9 H 3.496835 4.204865 4.052736 2.121339 2.479694 10 H 3.583266 4.306156 4.375735 3.116083 4.052646 11 C 2.529722 3.478290 2.919541 2.863151 3.943781 12 H 3.491411 4.324695 3.885357 3.915780 5.003160 13 H 2.784665 3.834138 2.741142 3.148139 4.138322 14 C 1.537158 2.176769 2.180362 2.526330 3.491721 15 H 2.179470 2.586828 2.430058 3.464580 4.342459 16 H 2.174129 2.421910 3.077334 2.918238 3.815941 6 7 8 9 10 6 C 0.000000 7 C 1.500840 0.000000 8 H 2.149282 1.107872 0.000000 9 H 1.088508 2.194167 2.451642 0.000000 10 H 2.132878 1.110490 1.770976 2.614582 0.000000 11 C 2.526290 1.537163 2.176770 3.491671 2.180359 12 H 3.464566 2.179462 2.586727 4.342443 2.430131 13 H 2.918036 2.174111 2.421983 3.815688 3.077351 14 C 2.863187 2.529712 3.478299 3.943830 2.919382 15 H 3.915790 3.491402 4.324702 5.003176 3.885231 16 H 3.148335 2.784691 3.834123 4.138571 2.740974 11 12 13 14 15 11 C 0.000000 12 H 1.104740 0.000000 13 H 1.107050 1.770368 0.000000 14 C 1.534610 2.179540 2.172733 0.000000 15 H 2.179532 2.499351 2.516868 1.104743 0.000000 16 H 2.172748 2.516869 3.087895 1.107055 1.770337 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 1.490499 0.054373 -0.114330 2 1 0 2.394480 0.158383 0.517658 3 1 0 1.858402 -0.069805 -1.154723 4 6 0 0.666944 1.307101 -0.043982 5 1 0 1.236750 2.233621 -0.085499 6 6 0 -0.667119 1.307016 0.043938 7 6 0 -1.490500 0.054182 0.114441 8 1 0 -2.394618 0.158053 -0.517352 9 1 0 -1.237052 2.233468 0.085347 10 1 0 -1.858129 -0.070076 1.154920 11 6 0 -0.700932 -1.193837 -0.312057 12 1 0 -1.249379 -2.107650 -0.021196 13 1 0 -0.616376 -1.219279 -1.415580 14 6 0 0.701070 -1.193793 0.311978 15 1 0 1.249616 -2.107513 0.020993 16 1 0 0.616535 -1.219454 1.415502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111297 4.5413472 2.5447097 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 146.4412441136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\hexene.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=895158. 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) = -0.618508445078E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256190 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 4.256192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860938 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245263 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877963 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 C 0.000000 4.245266 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867561 Mulliken charges: 1 1 C -0.256190 2 H 0.132536 3 H 0.139058 4 C -0.156643 5 H 0.132026 6 C -0.156644 7 C -0.256192 8 H 0.132534 9 H 0.132026 10 H 0.139062 11 C -0.245263 12 H 0.122037 13 H 0.132443 14 C -0.245266 15 H 0.122037 16 H 0.132439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 4 C -0.024617 6 C -0.024617 7 C 0.015403 11 C 0.009217 14 C 0.009210 APT charges: 1 1 C -0.292140 2 H 0.134520 3 H 0.132875 4 C -0.129114 5 H 0.139659 6 C -0.129120 7 C -0.292135 8 H 0.134520 9 H 0.139660 10 H 0.132875 11 C -0.217284 12 H 0.113934 13 H 0.117541 14 C -0.217287 15 H 0.113934 16 H 0.117537 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024745 4 C 0.010545 6 C 0.010539 7 C -0.024741 11 C 0.014191 14 C 0.014184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412441136D+02 E-N=-2.509574516204D+02 KE=-2.116771814376D+01 Exact polarizability: 59.568 0.001 39.690 -2.193 -0.001 28.853 Approx polarizability: 42.263 0.001 26.399 -1.782 -0.001 20.191 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 --- -1.9366 -1.6218 -0.4865 0.0197 0.0257 0.7781 Low frequencies --- 119.3405 243.5836 343.3214 Diagonal vibrational polarizability: 3.6266293 1.9677337 6.5534227 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 -- 119.3405 243.5836 343.3214 Red. masses -- 1.7421 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8571 0.2427 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 2 1 -0.15 0.05 0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 3 1 0.30 0.02 0.24 0.12 0.15 0.08 -0.35 0.07 -0.17 4 6 -0.02 0.00 -0.09 0.00 0.02 0.06 0.01 0.02 0.18 5 1 -0.03 0.00 -0.26 0.00 0.03 0.13 0.05 0.01 0.43 6 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 7 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 8 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 9 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 10 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 0.35 0.07 0.16 11 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 12 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 13 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 14 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 15 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 16 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 4 5 6 A A A Frequencies -- 469.4688 480.1029 672.2071 Red. masses -- 2.7740 4.2418 1.7009 Frc consts -- 0.3602 0.5761 0.4528 IR Inten -- 7.2744 0.2504 43.4879 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 3 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 4 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 5 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 7 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 8 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 9 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 -0.01 0.14 0.31 10 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 11 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 12 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 13 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.01 14 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 15 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 16 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 7 8 9 A A A Frequencies -- 763.9859 806.1776 918.5081 Red. masses -- 1.3111 1.3467 2.3140 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2998 6.5383 18.5058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 3 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 4 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 5 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 6 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 7 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 8 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 0.23 -0.03 -0.17 9 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 10 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 11 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 12 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 13 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 14 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 15 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 16 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 10 11 12 A A A Frequencies -- 929.1977 942.4629 960.7214 Red. masses -- 1.6652 1.5034 1.9413 Frc consts -- 0.8471 0.7868 1.0557 IR Inten -- 5.9391 4.4353 0.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 3 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 4 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 5 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 6 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 7 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 8 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 9 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 10 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 11 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 12 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 13 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 14 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 15 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 16 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 13 14 15 A A A Frequencies -- 995.0478 1027.9291 1071.6949 Red. masses -- 1.9164 2.1214 2.0042 Frc consts -- 1.1179 1.3207 1.3562 IR Inten -- 15.7977 9.1593 0.9081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 3 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 4 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 5 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 7 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 8 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 9 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 10 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 11 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 12 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 13 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 14 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 15 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 16 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 17 18 A A A Frequencies -- 1108.9268 1122.2768 1156.1741 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2281 1.7846 0.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 2 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 3 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 4 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 5 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 6 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 7 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 8 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 9 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 10 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 11 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 13 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 14 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 15 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 16 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 19 20 21 A A A Frequencies -- 1168.7791 1184.4975 1193.3171 Red. masses -- 1.2397 1.4377 1.3886 Frc consts -- 0.9977 1.1885 1.1650 IR Inten -- 0.1101 1.4570 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 2 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 3 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 4 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 5 1 -0.34 0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 6 6 0.01 -0.02 0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 6 -0.01 0.05 0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 8 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 9 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 10 1 0.02 0.26 0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 11 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 12 1 0.42 -0.23 0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 13 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 14 6 -0.05 -0.04 0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 15 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 0.07 0.02 0.04 16 1 0.15 -0.04 0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 22 23 24 A A A Frequencies -- 1226.0294 1268.1777 1269.7399 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9949 58.6913 0.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 0.01 0.02 -0.07 0.00 0.02 2 1 -0.01 0.31 -0.03 0.26 -0.04 -0.41 0.25 -0.04 -0.41 3 1 -0.03 0.23 -0.06 0.46 0.03 0.18 0.45 0.04 0.18 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.23 -0.15 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 -0.06 -0.01 0.02 0.07 0.00 -0.02 8 1 0.01 0.31 0.03 0.26 0.04 -0.41 -0.25 -0.04 0.41 9 1 -0.23 -0.15 0.01 0.03 0.01 0.00 0.06 0.03 0.00 10 1 0.03 0.23 0.06 0.46 -0.03 0.18 -0.45 0.04 -0.18 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 -0.10 0.02 -0.01 0.03 0.08 0.07 -0.03 0.07 13 1 0.43 -0.20 0.06 0.01 0.06 0.00 0.11 0.03 0.00 14 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.18 -0.10 -0.02 -0.01 -0.03 0.08 -0.07 -0.03 -0.07 16 1 -0.43 -0.20 -0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5437 1289.0054 1293.2566 Red. masses -- 2.0729 1.1009 1.2391 Frc consts -- 2.0121 1.0777 1.2210 IR Inten -- 0.0421 19.3851 8.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 2 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 3 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 -0.10 0.09 0.12 0.04 -0.02 -0.07 0.03 0.10 -0.04 9 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 10 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 11 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 12 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 13 1 -0.33 0.24 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 14 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 15 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 16 1 0.33 0.24 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 28 29 30 A A A Frequencies -- 1308.1845 1323.8420 1344.8540 Red. masses -- 1.8253 1.2997 1.7430 Frc consts -- 1.8405 1.3420 1.8574 IR Inten -- 11.6308 4.0078 25.1718 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 2 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 3 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 4 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 6 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 7 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 8 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 9 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 10 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 11 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 12 1 0.28 -0.04 0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 13 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 14 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 15 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 16 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 31 32 33 A A A Frequencies -- 1354.3586 1801.1353 2663.6672 Red. masses -- 2.0043 9.2582 1.0776 Frc consts -- 2.1661 17.6957 4.5048 IR Inten -- 1.0884 0.6452 1.3086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 2 1 -0.05 -0.13 0.05 -0.02 0.19 0.06 -0.29 -0.03 -0.18 3 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 4 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 5 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 8 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 9 1 -0.45 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 10 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 12 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 13 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 14 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 15 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 16 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 34 35 36 A A A Frequencies -- 2665.5905 2678.0113 2686.5478 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6340 IR Inten -- 26.5031 10.3620 77.7494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 2 1 0.35 0.03 0.21 0.28 0.03 0.17 0.20 0.02 0.13 3 1 -0.18 0.06 0.44 -0.12 0.04 0.29 -0.08 0.02 0.17 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 8 1 0.35 -0.03 0.22 -0.28 0.03 -0.17 0.21 -0.02 0.13 9 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 -0.08 -0.02 0.17 11 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 12 1 0.10 0.17 -0.04 0.18 0.30 -0.08 -0.25 -0.42 0.11 13 1 0.01 -0.01 -0.24 0.02 -0.03 -0.39 -0.02 0.03 0.39 14 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 15 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 -0.25 0.42 0.11 16 1 0.01 0.01 -0.23 -0.02 -0.03 0.39 -0.02 -0.03 0.39 37 38 39 A A A Frequencies -- 2738.6364 2740.0757 2743.7152 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6120 2.5176 25.3173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 2 1 -0.42 -0.05 -0.30 -0.41 -0.05 -0.29 0.00 0.00 0.00 3 1 -0.15 0.06 0.44 -0.15 0.06 0.44 -0.01 0.00 0.04 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.04 0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 8 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 9 1 0.04 -0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 10 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 0.01 0.00 -0.04 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 12 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 -0.27 -0.44 0.15 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 15 1 -0.05 0.09 0.03 -0.02 0.04 0.01 0.27 -0.44 -0.15 16 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.46 40 41 42 A A A Frequencies -- 2745.7982 2747.7280 2759.5635 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5727 25.4505 48.9141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 2 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 3 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 4 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 1 0.36 0.57 -0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 9 1 0.36 -0.57 -0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 10 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 11 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 0.07 0.11 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 13 1 -0.01 0.00 0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 14 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 15 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 16 1 -0.01 0.00 0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 383.08035 397.40216 709.21300 X 1.00000 0.00003 -0.00247 Y -0.00003 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71113 4.54135 2.54471 Zero-point vibrational energy 356542.1 (Joules/Mol) 85.21560 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.70 350.46 493.96 675.46 690.76 (Kelvin) 967.15 1099.20 1159.91 1321.53 1336.91 1355.99 1382.26 1431.65 1478.96 1541.93 1595.50 1614.70 1663.47 1681.61 1704.23 1716.91 1763.98 1824.62 1826.87 1846.73 1854.59 1860.71 1882.18 1904.71 1934.94 1948.62 2591.43 3832.42 3835.19 3853.06 3865.34 3940.28 3942.35 3947.59 3950.59 3953.36 3970.39 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725164D-49 -49.139564 -113.148027 Total V=0 0.210782D+14 13.323833 30.679258 Vib (Bot) 0.210933D-61 -61.675856 -142.013906 Vib (Bot) 1 0.171265D+01 0.233669 0.538043 Vib (Bot) 2 0.803661D+00 -0.094927 -0.218578 Vib (Bot) 3 0.539710D+00 -0.267840 -0.616724 Vib (Bot) 4 0.359448D+00 -0.444364 -1.023185 Vib (Bot) 5 0.348325D+00 -0.458015 -1.054619 Vib (V=0) 0.613113D+01 0.787540 1.813379 Vib (V=0) 1 0.228415D+01 0.358724 0.825992 Vib (V=0) 2 0.144650D+01 0.160320 0.369150 Vib (V=0) 3 0.123572D+01 0.091921 0.211655 Vib (V=0) 4 0.111579D+01 0.047584 0.109567 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070495 11.675246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005785 -0.000001607 -0.000002051 2 1 -0.000003659 -0.000001001 -0.000000864 3 1 -0.000001882 -0.000000087 0.000001907 4 6 0.000003688 -0.000004722 0.000002145 5 1 0.000001056 0.000000623 -0.000001122 6 6 -0.000006276 -0.000000707 -0.000001073 7 6 0.000003604 -0.000002677 0.000003654 8 1 -0.000000227 -0.000000289 -0.000000603 9 1 -0.000000142 -0.000000598 0.000000962 10 1 -0.000000761 0.000000164 -0.000002158 11 6 -0.000002393 0.000003623 -0.000002529 12 1 0.000000758 0.000001148 -0.000000807 13 1 -0.000001404 0.000000362 0.000000272 14 6 0.000001804 -0.000001197 0.000006202 15 1 0.000000216 0.000002822 -0.000001189 16 1 -0.000000166 0.000004143 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000002478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005062 RMS 0.000001412 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32128 0.36329 0.36528 0.38199 Eigenvalues --- 0.43745 0.71699 Angle between quadratic step and forces= 77.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009796 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 R2 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R3 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R4 2.90481 0.00000 0.00000 0.00000 0.00000 2.90481 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R7 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.09358 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R11 2.90482 0.00000 0.00000 -0.00001 -0.00001 2.90481 R12 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R13 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R14 2.89999 0.00000 0.00000 0.00001 0.00001 2.90000 R15 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R16 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A1 1.84898 0.00000 0.00000 0.00002 0.00002 1.84901 A2 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A3 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A4 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A5 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A6 1.96379 0.00000 0.00000 -0.00005 -0.00005 1.96373 A7 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A8 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A9 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A10 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A12 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A13 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A14 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A15 1.96374 0.00000 0.00000 0.00000 0.00000 1.96373 A16 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A17 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A18 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A19 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A21 1.93523 0.00000 0.00000 -0.00002 -0.00002 1.93521 A22 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A23 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A24 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A25 1.93524 0.00000 0.00000 -0.00003 -0.00003 1.93521 A26 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A27 1.91186 0.00000 0.00000 -0.00002 -0.00002 1.91183 A28 1.92463 0.00000 0.00000 0.00001 0.00001 1.92465 A29 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A30 1.85595 0.00000 0.00000 0.00005 0.00005 1.85599 D1 0.73906 0.00000 0.00000 -0.00008 -0.00008 0.73898 D2 -2.41855 0.00000 0.00000 -0.00010 -0.00010 -2.41865 D3 -1.27755 0.00000 0.00000 -0.00013 -0.00013 -1.27768 D4 1.84802 0.00000 0.00000 -0.00014 -0.00014 1.84788 D5 2.87981 0.00000 0.00000 -0.00011 -0.00011 2.87970 D6 -0.27780 0.00000 0.00000 -0.00013 -0.00013 -0.27793 D7 2.91557 0.00000 0.00000 0.00016 0.00016 2.91573 D8 -1.23298 0.00000 0.00000 0.00016 0.00016 -1.23282 D9 0.80198 0.00000 0.00000 0.00020 0.00020 0.80218 D10 -1.34218 0.00000 0.00000 0.00020 0.00020 -1.34198 D11 0.79247 0.00000 0.00000 0.00019 0.00019 0.79266 D12 2.82742 0.00000 0.00000 0.00023 0.00023 2.82766 D13 0.77149 0.00000 0.00000 0.00018 0.00018 0.77168 D14 2.90614 0.00000 0.00000 0.00018 0.00018 2.90631 D15 -1.34209 0.00000 0.00000 0.00022 0.00022 -1.34187 D16 0.02573 0.00000 0.00000 -0.00003 -0.00003 0.02570 D17 -3.13294 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D18 -3.13293 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D19 -0.00841 0.00000 0.00000 -0.00005 -0.00005 -0.00846 D20 -2.41879 0.00000 0.00000 0.00014 0.00014 -2.41865 D21 1.84772 0.00000 0.00000 0.00015 0.00015 1.84788 D22 -0.27805 0.00000 0.00000 0.00012 0.00012 -0.27793 D23 0.73883 0.00000 0.00000 0.00015 0.00015 0.73898 D24 -1.27784 0.00000 0.00000 0.00016 0.00016 -1.27768 D25 2.87957 0.00000 0.00000 0.00012 0.00012 2.87970 D26 2.90637 0.00000 0.00000 -0.00005 -0.00005 2.90631 D27 -1.34181 0.00000 0.00000 -0.00006 -0.00006 -1.34187 D28 0.77173 0.00000 0.00000 -0.00005 -0.00005 0.77168 D29 -1.23274 0.00000 0.00000 -0.00008 -0.00008 -1.23282 D30 0.80227 0.00000 0.00000 -0.00008 -0.00008 0.80218 D31 2.91581 0.00000 0.00000 -0.00008 -0.00008 2.91573 D32 0.79275 0.00000 0.00000 -0.00009 -0.00009 0.79266 D33 2.82775 0.00000 0.00000 -0.00009 -0.00009 2.82766 D34 -1.34189 0.00000 0.00000 -0.00009 -0.00009 -1.34198 D35 -1.03515 0.00000 0.00000 -0.00011 -0.00011 -1.03526 D36 3.11523 0.00000 0.00000 -0.00009 -0.00009 3.11513 D37 1.07775 0.00000 0.00000 -0.00016 -0.00016 1.07759 D38 3.11524 0.00000 0.00000 -0.00011 -0.00011 3.11513 D39 0.98244 0.00000 0.00000 -0.00009 -0.00009 0.98235 D40 -1.05504 0.00000 0.00000 -0.00016 -0.00016 -1.05520 D41 1.07770 0.00000 0.00000 -0.00011 -0.00011 1.07759 D42 -1.05511 0.00000 0.00000 -0.00010 -0.00010 -1.05520 D43 -3.09258 0.00000 0.00000 -0.00016 -0.00016 -3.09275 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.283593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0376 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6985 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6051 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.8264 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5168 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9254 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4063 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6618 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.406 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6619 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,7,8) 110.0391 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6047 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5138 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.941 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.826 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.092 -DE/DX = 0.0 ! ! A20 A(7,11,13) 109.54 -DE/DX = 0.0 ! ! A21 A(7,11,14) 110.8804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3411 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2741 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.607 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8813 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0927 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.5414 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.2733 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6079 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3378 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3453 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5727 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.1985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8835 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 165.0012 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -15.9168 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 167.0498 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -70.6443 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 45.9502 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -76.901 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 45.405 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 161.9994 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 44.2034 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 166.5094 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -76.8962 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.4745 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.504 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4821 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -138.5864 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 105.8667 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9309 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 42.332 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -73.2149 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 164.9875 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 166.5227 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -76.8801 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 44.2168 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -70.6308 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.9664 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 167.0634 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 45.421 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 162.0182 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -76.8848 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -59.3099 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 178.4894 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 61.7505 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 178.4904 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 56.2896 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4493 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 61.7476 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4531 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -177.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RPM6|ZDO|C6H10|YF2715|12-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.4728682,1.02713177,0.|H,-0.5688872,1.1311427 7,0.631988|H,-1.1049652,0.90295377,-1.040393|C,-2.2964242,2.27985877,0 .070348|H,-1.7266182,3.20637977,0.028831|C,-3.6304872,2.27977377,0.158 268|C,-4.4538672,1.02693877,0.228771|H,-5.3579852,1.13080977,-0.403022 |H,-4.2004202,3.20622477,0.199677|H,-4.8214962,0.90268077,1.26925|C,-3 .6642982,-0.22107923,-0.197727|H,-4.2127452,-1.13489323,0.093134|H,-3. 5797422,-0.24652123,-1.30125|C,-2.2622962,-0.22103523,0.426308|H,-1.71 37502,-1.13475423,0.135323|H,-2.3468312,-0.24669623,1.529832||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=3.506e-010|RMSF=2.478e-0 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076,-0.00000016,0.00000216,0.00000239,-0.00000362,0.00000253,-0.000000 76,-0.00000115,0.00000081,0.00000140,-0.00000036,-0.00000027,-0.000001 80,0.00000120,-0.00000620,-0.00000022,-0.00000282,0.00000119,0.0000001 7,-0.00000414,0.00000275|||@ "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 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:01:35 2017.