Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153703/Gau-2803.inp" -scrdir="/scratch/webmo-13362/153703/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2804. 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: EM64L-G09RevD.01 24-Apr-2013 15-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C7H12 cyclohexene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 C 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 12 B13 3 A12 4 D11 0 H 12 B14 3 A13 4 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53487 B2 1.50988 B3 1.34341 B4 1.50598 B5 1.5324 B6 1.11663 B7 1.11652 B8 1.11553 B9 1.11589 B10 1.10305 B11 1.50899 B12 1.11359 B13 1.11357 B14 1.11371 B15 1.11532 B16 1.11549 B17 1.11657 B18 1.11674 A1 112.58584 A2 121.96184 A3 123.87207 A4 109.9613 A5 110.74942 A6 109.18372 A7 110.58241 A8 109.15483 A9 116.614 A10 121.92976 A11 110.05325 A12 110.27715 A13 112.6466 A14 110.20083 A15 108.92552 A16 109.93015 A17 110.06384 D1 15.505 D2 -0.02758 D3 -46.57868 D4 -175.256 D5 -57.40869 D6 73.57499 D7 -168.15236 D8 -164.2859 D9 -178.19804 D10 119.81205 D11 -120.5441 D12 -0.33603 D13 73.84327 D14 -168.32332 D15 73.49706 D16 -168.73438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 estimate D2E/DX2 ! ! R2 R(1,6) 1.5324 estimate D2E/DX2 ! ! R3 R(1,18) 1.1166 estimate D2E/DX2 ! ! R4 R(1,19) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5099 estimate D2E/DX2 ! ! R6 R(2,16) 1.1153 estimate D2E/DX2 ! ! R7 R(2,17) 1.1155 estimate D2E/DX2 ! ! R8 R(3,4) 1.3434 estimate D2E/DX2 ! ! R9 R(3,12) 1.509 estimate D2E/DX2 ! ! R10 R(4,5) 1.506 estimate D2E/DX2 ! ! R11 R(4,11) 1.103 estimate D2E/DX2 ! ! R12 R(5,6) 1.5341 estimate D2E/DX2 ! ! R13 R(5,9) 1.1155 estimate D2E/DX2 ! ! R14 R(5,10) 1.1159 estimate D2E/DX2 ! ! R15 R(6,7) 1.1166 estimate D2E/DX2 ! ! R16 R(6,8) 1.1165 estimate D2E/DX2 ! ! R17 R(12,13) 1.1136 estimate D2E/DX2 ! ! R18 R(12,14) 1.1136 estimate D2E/DX2 ! ! R19 R(12,15) 1.1137 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9613 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.9301 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.0638 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.0539 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.6568 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.126 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5858 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.2008 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.9255 estimate D2E/DX2 ! ! A10 A(3,2,16) 107.8272 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.5697 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.6076 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9618 estimate D2E/DX2 ! ! A14 A(2,3,12) 116.085 estimate D2E/DX2 ! ! A15 A(4,3,12) 121.9298 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.8721 estimate D2E/DX2 ! ! A17 A(3,4,11) 119.5113 estimate D2E/DX2 ! ! A18 A(5,4,11) 116.614 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.9162 estimate D2E/DX2 ! ! A20 A(4,5,9) 108.1145 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.3011 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.5824 estimate D2E/DX2 ! ! A23 A(6,5,10) 109.1548 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.6697 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.5498 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.7494 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.1837 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.0347 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.0653 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.2263 estimate D2E/DX2 ! ! A31 A(3,12,13) 110.0532 estimate D2E/DX2 ! ! A32 A(3,12,14) 110.2771 estimate D2E/DX2 ! ! A33 A(3,12,15) 112.6466 estimate D2E/DX2 ! ! A34 A(13,12,14) 108.4812 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.6609 estimate D2E/DX2 ! ! A36 A(14,12,15) 107.5855 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -46.5787 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 73.8433 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -168.3233 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 73.4971 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -166.081 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -48.2476 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -168.7344 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -48.3124 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 69.521 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 63.1906 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -175.256 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -57.4087 estimate D2E/DX2 ! ! D13 D(18,1,6,5) -57.4151 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 64.1383 estimate D2E/DX2 ! ! D15 D(18,1,6,8) -178.0144 estimate D2E/DX2 ! ! D16 D(19,1,6,5) -175.0061 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -53.4528 estimate D2E/DX2 ! ! D18 D(19,1,6,8) 64.3945 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 15.505 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -166.2238 estimate D2E/DX2 ! ! D21 D(16,2,3,4) -106.273 estimate D2E/DX2 ! ! D22 D(16,2,3,12) 71.9982 estimate D2E/DX2 ! ! D23 D(17,2,3,4) 136.8835 estimate D2E/DX2 ! ! D24 D(17,2,3,12) -44.8453 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0276 estimate D2E/DX2 ! ! D26 D(2,3,4,11) -179.4163 estimate D2E/DX2 ! ! D27 D(12,3,4,5) -178.198 estimate D2E/DX2 ! ! D28 D(12,3,4,11) 2.4133 estimate D2E/DX2 ! ! D29 D(2,3,12,13) -58.4598 estimate D2E/DX2 ! ! D30 D(2,3,12,14) 61.1841 estimate D2E/DX2 ! ! D31 D(2,3,12,15) -178.6079 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 119.812 estimate D2E/DX2 ! ! D33 D(4,3,12,14) -120.5441 estimate D2E/DX2 ! ! D34 D(4,3,12,15) -0.336 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 16.3091 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -105.7175 estimate D2E/DX2 ! ! D37 D(3,4,5,10) 137.3498 estimate D2E/DX2 ! ! D38 D(11,4,5,6) -164.2859 estimate D2E/DX2 ! ! D39 D(11,4,5,9) 73.6875 estimate D2E/DX2 ! ! D40 D(11,4,5,10) -43.2452 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -47.027 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -169.0094 estimate D2E/DX2 ! ! D43 D(4,5,6,8) 73.035 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 73.575 estimate D2E/DX2 ! ! D45 D(9,5,6,7) -48.4075 estimate D2E/DX2 ! ! D46 D(9,5,6,8) -166.363 estimate D2E/DX2 ! ! D47 D(10,5,6,1) -168.1524 estimate D2E/DX2 ! ! D48 D(10,5,6,7) 69.8652 estimate D2E/DX2 ! ! D49 D(10,5,6,8) -48.0904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534866 3 6 0 1.394084 0.000000 2.114763 4 6 0 2.472491 0.304680 1.373850 5 6 0 2.411818 0.671402 -0.085538 6 6 0 0.990029 1.046146 -0.523139 7 1 0 0.938700 1.117549 -1.636305 8 1 0 0.715034 2.048154 -0.114502 9 1 0 2.788372 -0.196161 -0.677110 10 1 0 3.093359 1.533813 -0.277776 11 1 0 3.473529 0.282656 1.836614 12 6 0 1.501157 -0.322736 3.584947 13 1 0 0.903189 0.404201 4.179998 14 1 0 1.112154 -1.346881 3.784565 15 1 0 2.549927 -0.282609 3.957522 16 1 0 -0.530020 0.902604 1.920000 17 1 0 -0.555169 -0.897331 1.896662 18 1 0 0.298182 -1.006457 -0.380611 19 1 0 -1.028750 0.204923 -0.383115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534866 0.000000 3 C 2.532922 1.509884 0.000000 4 C 2.844909 2.496391 1.343408 0.000000 5 C 2.504988 2.982173 2.515530 1.505982 0.000000 6 C 1.532401 2.511965 2.866393 2.519134 1.534083 7 H 2.192617 3.490903 3.940406 3.474810 2.184948 8 H 2.172399 2.725183 3.102526 2.888520 2.185260 9 H 2.876104 3.564595 3.126831 2.134727 1.115534 10 H 3.463901 3.899631 3.311248 2.150375 1.115888 11 H 3.939347 3.498050 2.116921 1.103047 2.230028 12 C 3.899933 2.561340 1.508994 2.495213 3.910253 13 H 4.295523 2.824155 2.160915 3.216688 4.532346 14 H 4.168202 2.848178 2.163750 3.223309 4.554152 15 H 4.716352 3.528634 2.193537 2.650711 4.156387 16 H 2.186782 1.115322 2.134198 3.109801 3.567919 17 H 2.170425 1.115487 2.156932 3.299226 3.897827 18 H 1.116572 2.184244 2.905313 3.086233 2.714725 19 H 1.116735 2.186086 3.485902 3.918619 3.484776 6 7 8 9 10 6 C 0.000000 7 H 1.116634 0.000000 8 H 1.116524 1.797759 0.000000 9 H 2.191135 2.463164 3.106801 0.000000 10 H 2.173021 2.580974 2.438777 1.801470 0.000000 11 H 3.509862 4.379906 3.812235 2.649059 2.486076 12 C 4.360213 5.445388 4.463746 4.453995 4.571926 13 H 4.747540 5.859992 4.602251 5.244602 5.093586 14 H 4.929281 5.957293 5.185238 4.903102 5.359682 15 H 4.926987 5.987270 5.037923 4.641567 4.640308 16 H 2.880986 3.853654 2.646062 4.354766 4.284567 17 H 3.467013 4.332810 3.786037 4.277290 4.893914 18 H 2.170748 2.549202 3.094386 2.635438 3.778433 19 H 2.191514 2.504842 2.551556 3.849380 4.332300 11 12 13 14 15 11 H 0.000000 12 C 2.704333 0.000000 13 H 3.480355 1.113593 0.000000 14 H 3.467852 1.113572 1.807296 0.000000 15 H 2.381347 1.113706 1.798041 1.797159 0.000000 16 H 4.052122 2.898135 2.722147 3.351644 3.878440 17 H 4.198379 2.721937 3.005731 2.558562 3.777122 18 H 4.081755 4.200032 4.811979 4.257597 4.941023 19 H 5.020335 4.735438 4.959244 4.935699 5.646747 16 17 18 19 16 H 0.000000 17 H 1.800262 0.000000 18 H 3.102135 2.434356 0.000000 19 H 2.457607 2.576165 1.796719 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.157733 -1.203332 -0.320693 2 6 0 0.322348 -1.267341 0.080653 3 6 0 1.004732 0.076897 -0.003752 4 6 0 0.309506 1.223139 -0.090562 5 6 0 -1.194691 1.292793 -0.113425 6 6 0 -1.835847 -0.014731 0.368976 7 1 0 -2.931638 -0.005384 0.154439 8 1 0 -1.716208 -0.114954 1.474539 9 1 0 -1.515318 1.525391 -1.156264 10 1 0 -1.535111 2.130539 0.540409 11 1 0 0.849705 2.182346 -0.159975 12 6 0 2.512459 0.060537 0.055875 13 1 0 2.851980 -0.415755 1.003483 14 1 0 2.926217 -0.520509 -0.799247 15 1 0 2.954393 1.081943 0.013856 16 1 0 0.421599 -1.635441 1.128792 17 1 0 0.846157 -1.994622 -0.583423 18 1 0 -1.247186 -1.082347 -1.427081 19 1 0 -1.669228 -2.158975 -0.051963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4657658 2.2528987 1.6168418 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.3770436316 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36327754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -273.965172851 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0110 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18218 -10.18081 -10.18046 -10.17988 -10.17926 Alpha occ. eigenvalues -- -10.17887 -10.17020 -0.82841 -0.75597 -0.73081 Alpha occ. eigenvalues -- -0.66833 -0.60691 -0.57753 -0.49757 -0.46606 Alpha occ. eigenvalues -- -0.43628 -0.42287 -0.41801 -0.40169 -0.38305 Alpha occ. eigenvalues -- -0.36545 -0.36479 -0.35176 -0.32359 -0.30568 Alpha occ. eigenvalues -- -0.29597 -0.22414 Alpha virt. eigenvalues -- 0.03471 0.08886 0.11392 0.12611 0.13010 Alpha virt. eigenvalues -- 0.15350 0.16550 0.16825 0.17446 0.18152 Alpha virt. eigenvalues -- 0.18425 0.19456 0.20285 0.21748 0.25068 Alpha virt. eigenvalues -- 0.26853 0.27282 0.27967 0.34288 0.44349 Alpha virt. eigenvalues -- 0.51215 0.53419 0.53668 0.55398 0.56326 Alpha virt. eigenvalues -- 0.57402 0.58731 0.62223 0.63550 0.65537 Alpha virt. eigenvalues -- 0.67842 0.70358 0.71828 0.73621 0.75396 Alpha virt. eigenvalues -- 0.78759 0.78936 0.82421 0.84234 0.84426 Alpha virt. eigenvalues -- 0.85701 0.87367 0.89081 0.90168 0.90964 Alpha virt. eigenvalues -- 0.92578 0.93693 0.94433 0.94780 0.95362 Alpha virt. eigenvalues -- 0.96425 1.04919 1.11037 1.17200 1.18992 Alpha virt. eigenvalues -- 1.26344 1.38786 1.43386 1.45069 1.50255 Alpha virt. eigenvalues -- 1.51319 1.63824 1.65208 1.67610 1.76593 Alpha virt. eigenvalues -- 1.82296 1.84161 1.86591 1.89825 1.91849 Alpha virt. eigenvalues -- 1.93215 1.96093 1.96251 1.98063 2.00586 Alpha virt. eigenvalues -- 2.12124 2.14185 2.15429 2.19233 2.21650 Alpha virt. eigenvalues -- 2.26034 2.32355 2.34709 2.36718 2.39061 Alpha virt. eigenvalues -- 2.41269 2.43990 2.49322 2.56200 2.57936 Alpha virt. eigenvalues -- 2.67864 2.70779 2.72562 2.94290 3.05462 Alpha virt. eigenvalues -- 4.11646 4.19332 4.20444 4.31318 4.44292 Alpha virt. eigenvalues -- 4.49313 4.61161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016389 0.357269 -0.028052 -0.014948 -0.040932 0.369823 2 C 0.357269 5.113092 0.375967 -0.043509 -0.031485 -0.039092 3 C -0.028052 0.375967 4.626768 0.723852 -0.026139 -0.014402 4 C -0.014948 -0.043509 0.723852 4.952024 0.354146 -0.040402 5 C -0.040932 -0.031485 -0.026139 0.354146 5.052362 0.373283 6 C 0.369823 -0.039092 -0.014402 -0.040402 0.373283 5.007823 7 H -0.034156 0.004763 0.000463 0.004344 -0.032705 0.365658 8 H -0.044167 -0.003579 -0.000086 -0.001416 -0.039109 0.375890 9 H -0.006502 0.001339 -0.004615 -0.036727 0.358706 -0.030629 10 H 0.005775 0.000060 0.001933 -0.033740 0.365339 -0.036402 11 H -0.000250 0.007508 -0.035713 0.350951 -0.056495 0.004592 12 C 0.004687 -0.078697 0.363357 -0.039696 0.007649 -0.000068 13 H 0.000178 -0.000775 -0.035290 -0.001268 -0.000122 -0.000045 14 H -0.000205 -0.001293 -0.031988 -0.000363 -0.000252 0.000049 15 H -0.000164 0.004503 -0.027237 -0.003972 0.000030 0.000017 16 H -0.029568 0.353758 -0.035680 -0.003502 0.001249 -0.006308 17 H -0.036529 0.364727 -0.039627 0.002195 0.000052 0.005606 18 H 0.375836 -0.038617 -0.002877 0.000492 -0.004286 -0.043331 19 H 0.364658 -0.031529 0.003765 0.000521 0.004703 -0.034277 7 8 9 10 11 12 1 C -0.034156 -0.044167 -0.006502 0.005775 -0.000250 0.004687 2 C 0.004763 -0.003579 0.001339 0.000060 0.007508 -0.078697 3 C 0.000463 -0.000086 -0.004615 0.001933 -0.035713 0.363357 4 C 0.004344 -0.001416 -0.036727 -0.033740 0.350951 -0.039696 5 C -0.032705 -0.039109 0.358706 0.365339 -0.056495 0.007649 6 C 0.365658 0.375890 -0.030629 -0.036402 0.004592 -0.000068 7 H 0.615030 -0.035300 -0.004697 -0.001525 -0.000140 0.000005 8 H -0.035300 0.610130 0.005236 -0.005300 -0.000011 -0.000117 9 H -0.004697 0.005236 0.609988 -0.036199 0.001705 -0.000232 10 H -0.001525 -0.005300 -0.036199 0.610421 -0.003519 -0.000152 11 H -0.000140 -0.000011 0.001705 -0.003519 0.629131 -0.015096 12 C 0.000005 -0.000117 -0.000232 -0.000152 -0.015096 5.189535 13 H -0.000001 -0.000012 -0.000008 0.000016 0.000150 0.362453 14 H 0.000000 0.000004 0.000033 -0.000003 0.000274 0.357520 15 H 0.000000 0.000000 -0.000001 -0.000009 0.007677 0.359838 16 H -0.000147 0.003620 -0.000075 0.000103 -0.000230 -0.000403 17 H -0.000140 0.000137 0.000120 -0.000004 -0.000157 -0.004173 18 H -0.003137 0.005701 0.003827 0.000106 -0.000071 -0.000031 19 H -0.003653 -0.003103 -0.000131 -0.000148 0.000012 -0.000142 13 14 15 16 17 18 1 C 0.000178 -0.000205 -0.000164 -0.029568 -0.036529 0.375836 2 C -0.000775 -0.001293 0.004503 0.353758 0.364727 -0.038617 3 C -0.035290 -0.031988 -0.027237 -0.035680 -0.039627 -0.002877 4 C -0.001268 -0.000363 -0.003972 -0.003502 0.002195 0.000492 5 C -0.000122 -0.000252 0.000030 0.001249 0.000052 -0.004286 6 C -0.000045 0.000049 0.000017 -0.006308 0.005606 -0.043331 7 H -0.000001 0.000000 0.000000 -0.000147 -0.000140 -0.003137 8 H -0.000012 0.000004 0.000000 0.003620 0.000137 0.005701 9 H -0.000008 0.000033 -0.000001 -0.000075 0.000120 0.003827 10 H 0.000016 -0.000003 -0.000009 0.000103 -0.000004 0.000106 11 H 0.000150 0.000274 0.007677 -0.000230 -0.000157 -0.000071 12 C 0.362453 0.357520 0.359838 -0.000403 -0.004173 -0.000031 13 H 0.588717 -0.035021 -0.028403 0.003746 -0.000753 0.000003 14 H -0.035021 0.589146 -0.028135 -0.000545 0.005402 0.000007 15 H -0.028403 -0.028135 0.569017 -0.000152 0.000040 -0.000001 16 H 0.003746 -0.000545 -0.000152 0.611378 -0.036692 0.005211 17 H -0.000753 0.005402 0.000040 -0.036692 0.613450 -0.005049 18 H 0.000003 0.000007 -0.000001 0.005211 -0.005049 0.609472 19 H 0.000007 -0.000008 0.000002 -0.004847 -0.001693 -0.035461 19 1 C 0.364658 2 C -0.031529 3 C 0.003765 4 C 0.000521 5 C 0.004703 6 C -0.034277 7 H -0.003653 8 H -0.003103 9 H -0.000131 10 H -0.000148 11 H 0.000012 12 C -0.000142 13 H 0.000007 14 H -0.000008 15 H 0.000002 16 H -0.004847 17 H -0.001693 18 H -0.035461 19 H 0.616127 Mulliken charges: 1 1 C -0.259141 2 C -0.314409 3 C 0.185603 4 C -0.168981 5 C -0.285992 6 C -0.257784 7 H 0.125337 8 H 0.131481 9 H 0.138862 10 H 0.133248 11 H 0.109685 12 C -0.506238 13 H 0.146428 14 H 0.145379 15 H 0.146949 16 H 0.139083 17 H 0.133088 18 H 0.132206 19 H 0.125196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001739 2 C -0.042238 3 C 0.185603 4 C -0.059296 5 C -0.013882 6 C -0.000966 12 C -0.067482 Electronic spatial extent (au): = 826.0046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0402 Y= -0.1941 Z= 0.0263 Tot= 0.1999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4671 YY= -44.2094 ZZ= -45.1952 XY= -0.2337 XZ= 0.0913 YZ= -0.1495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1568 YY= 0.4145 ZZ= -0.5713 XY= -0.2337 XZ= 0.0913 YZ= -0.1495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= 2.3082 ZZZ= 0.3517 XYY= 0.8960 XXY= 0.4872 XXZ= -0.5239 XZZ= -0.5562 YZZ= -1.5827 YYZ= 0.1197 XYZ= 0.2178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.3250 YYYY= -353.4994 ZZZZ= -94.9815 XXXY= 2.4370 XXXZ= 0.7576 YYYX= 3.8126 YYYZ= 0.7240 ZZZX= 1.3777 ZZZY= -0.9199 XXYY= -172.4155 XXZZ= -130.0286 YYZZ= -75.8997 XXYZ= 0.2091 YYXZ= -2.3044 ZZXY= -3.4341 N-N= 3.053770436316D+02 E-N=-1.243621145302D+03 KE= 2.709728446006D+02 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 -0.009292413 -0.001284876 -0.007278312 2 6 -0.006589222 -0.004013451 0.001676285 3 6 0.009690243 0.001164629 0.003058944 4 6 0.002544247 -0.001575923 0.005557599 5 6 0.008036271 0.005492218 -0.003019812 6 6 -0.002872077 0.003764114 -0.010414472 7 1 0.000244105 0.000299101 0.011767243 8 1 0.003592788 -0.009392380 -0.004307617 9 1 -0.001846564 0.009388762 0.000906377 10 1 -0.003687730 -0.010393321 -0.000125584 11 1 -0.007896739 -0.000020516 -0.002656854 12 6 0.003287225 -0.001930968 0.006159056 13 1 0.003566323 -0.008505538 -0.002703289 14 1 0.001353913 0.009582988 0.001247771 15 1 -0.010551913 0.000161473 -0.005021284 16 1 0.000269105 -0.008811729 -0.002761476 17 1 0.003149960 0.010027588 -0.000189018 18 1 -0.003634439 0.009360332 0.004152303 19 1 0.010636917 -0.003312501 0.003952140 ------------------------------------------------------------------- Cartesian Forces: Max 0.011767243 RMS 0.005855790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011763708 RMS 0.003665124 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00519 0.00615 0.00647 0.01104 0.01232 Eigenvalues --- 0.01645 0.02983 0.03095 0.04218 0.04334 Eigenvalues --- 0.04928 0.05285 0.05759 0.06038 0.07036 Eigenvalues --- 0.07278 0.07297 0.07800 0.07867 0.09257 Eigenvalues --- 0.09326 0.09381 0.11710 0.12063 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.18450 0.18909 Eigenvalues --- 0.23178 0.24987 0.28048 0.28141 0.28414 Eigenvalues --- 0.30822 0.31306 0.31452 0.31897 0.31908 Eigenvalues --- 0.31914 0.31919 0.31985 0.32021 0.32026 Eigenvalues --- 0.32043 0.32211 0.32223 0.32225 0.33347 Eigenvalues --- 0.54301 RFO step: Lambda=-5.45439095D-03 EMin= 5.19018216D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02026211 RMS(Int)= 0.00024712 Iteration 2 RMS(Cart)= 0.00026932 RMS(Int)= 0.00007688 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90048 0.00089 0.00000 0.00251 0.00247 2.90295 R2 2.89582 0.00009 0.00000 0.00314 0.00313 2.89895 R3 2.11002 -0.01082 0.00000 -0.03334 -0.03334 2.07668 R4 2.11032 -0.01176 0.00000 -0.03626 -0.03626 2.07406 R5 2.85327 0.00411 0.00000 0.01201 0.01205 2.86532 R6 2.10765 -0.00821 0.00000 -0.02521 -0.02521 2.08245 R7 2.10797 -0.00969 0.00000 -0.02976 -0.02976 2.07820 R8 2.53867 -0.00270 0.00000 -0.00536 -0.00531 2.53336 R9 2.85159 -0.00033 0.00000 -0.00102 -0.00102 2.85056 R10 2.84589 0.00372 0.00000 0.01117 0.01119 2.85708 R11 2.08446 -0.00828 0.00000 -0.02443 -0.02443 2.06003 R12 2.89900 0.00054 0.00000 0.00182 0.00177 2.90077 R13 2.10805 -0.00841 0.00000 -0.02582 -0.02582 2.08223 R14 2.10872 -0.01026 0.00000 -0.03154 -0.03154 2.07718 R15 2.11013 -0.01172 0.00000 -0.03612 -0.03612 2.07401 R16 2.10993 -0.01089 0.00000 -0.03354 -0.03354 2.07638 R17 2.10439 -0.00891 0.00000 -0.02720 -0.02720 2.07719 R18 2.10435 -0.00906 0.00000 -0.02765 -0.02765 2.07670 R19 2.10460 -0.01161 0.00000 -0.03545 -0.03545 2.06915 A1 1.91919 0.00080 0.00000 0.01386 0.01364 1.93283 A2 1.91864 -0.00060 0.00000 -0.01468 -0.01467 1.90398 A3 1.92098 -0.00045 0.00000 0.00276 0.00263 1.92360 A4 1.90335 -0.00042 0.00000 -0.00330 -0.00316 1.90019 A5 1.93133 0.00092 0.00000 0.00980 0.00971 1.94104 A6 1.86970 -0.00029 0.00000 -0.00934 -0.00937 1.86033 A7 1.96499 -0.00003 0.00000 0.00699 0.00676 1.97176 A8 1.92337 -0.00087 0.00000 -0.00834 -0.00839 1.91498 A9 1.90111 0.00204 0.00000 0.01862 0.01860 1.91971 A10 1.88194 0.00142 0.00000 0.01743 0.01749 1.89943 A11 1.91235 -0.00035 0.00000 -0.00056 -0.00071 1.91165 A12 1.87811 -0.00235 0.00000 -0.03649 -0.03642 1.84169 A13 2.12864 -0.00118 0.00000 -0.00472 -0.00476 2.12387 A14 2.02607 -0.00026 0.00000 -0.00085 -0.00087 2.02520 A15 2.12808 0.00144 0.00000 0.00592 0.00591 2.13398 A16 2.16198 0.00217 0.00000 0.01023 0.01019 2.17216 A17 2.08587 -0.00205 0.00000 -0.01089 -0.01087 2.07500 A18 2.03530 -0.00012 0.00000 0.00070 0.00072 2.03602 A19 1.95331 -0.00140 0.00000 0.00236 0.00211 1.95541 A20 1.88695 0.00234 0.00000 0.02238 0.02250 1.90946 A21 1.90766 0.00070 0.00000 0.00892 0.00878 1.91644 A22 1.93003 -0.00140 0.00000 -0.01772 -0.01771 1.91231 A23 1.90511 0.00215 0.00000 0.01835 0.01829 1.92340 A24 1.87919 -0.00244 0.00000 -0.03575 -0.03574 1.84345 A25 1.91200 0.00110 0.00000 0.01550 0.01521 1.92722 A26 1.93294 0.00058 0.00000 0.00753 0.00738 1.94032 A27 1.90562 -0.00048 0.00000 -0.00437 -0.00420 1.90141 A28 1.92047 -0.00012 0.00000 0.00705 0.00692 1.92739 A29 1.92100 -0.00092 0.00000 -0.01765 -0.01759 1.90341 A30 1.87145 -0.00021 0.00000 -0.00896 -0.00897 1.86248 A31 1.92079 0.00331 0.00000 0.01827 0.01827 1.93906 A32 1.92470 0.00327 0.00000 0.01876 0.01875 1.94345 A33 1.96605 -0.00264 0.00000 -0.01315 -0.01311 1.95295 A34 1.89335 -0.00441 0.00000 -0.03223 -0.03228 1.86107 A35 1.87904 -0.00004 0.00000 0.00177 0.00181 1.88085 A36 1.87772 0.00023 0.00000 0.00476 0.00480 1.88252 D1 -0.81295 0.00105 0.00000 0.02722 0.02732 -0.78563 D2 1.28881 0.00223 0.00000 0.04829 0.04831 1.33712 D3 -2.93780 0.00009 0.00000 0.01026 0.01023 -2.92757 D4 1.28277 0.00065 0.00000 0.02262 0.02264 1.30540 D5 -2.89866 0.00183 0.00000 0.04369 0.04363 -2.85503 D6 -0.84208 -0.00031 0.00000 0.00566 0.00555 -0.83653 D7 -2.94497 -0.00033 0.00000 0.00399 0.00406 -2.94091 D8 -0.84321 0.00084 0.00000 0.02507 0.02505 -0.81816 D9 1.21337 -0.00130 0.00000 -0.01297 -0.01303 1.20034 D10 1.10288 -0.00079 0.00000 -0.03919 -0.03935 1.06353 D11 -3.05879 0.00017 0.00000 -0.01521 -0.01527 -3.07406 D12 -1.00197 -0.00003 0.00000 -0.02437 -0.02445 -1.02642 D13 -1.00208 -0.00028 0.00000 -0.02761 -0.02769 -1.02977 D14 1.11942 0.00068 0.00000 -0.00363 -0.00360 1.11582 D15 -3.10694 0.00048 0.00000 -0.01279 -0.01279 -3.11973 D16 -3.05443 -0.00021 0.00000 -0.01998 -0.02002 -3.07445 D17 -0.93293 0.00075 0.00000 0.00400 0.00407 -0.92886 D18 1.12390 0.00054 0.00000 -0.00516 -0.00512 1.11878 D19 0.27061 -0.00063 0.00000 -0.01161 -0.01156 0.25905 D20 -2.90115 -0.00044 0.00000 0.00124 0.00123 -2.89992 D21 -1.85481 -0.00049 0.00000 -0.01758 -0.01763 -1.87244 D22 1.25661 -0.00030 0.00000 -0.00474 -0.00483 1.25177 D23 2.38907 0.00170 0.00000 0.01640 0.01641 2.40548 D24 -0.78270 0.00190 0.00000 0.02925 0.02920 -0.75350 D25 -0.00048 0.00028 0.00000 0.00770 0.00765 0.00717 D26 -3.13140 0.00031 0.00000 0.00276 0.00273 -3.12868 D27 -3.11014 0.00010 0.00000 -0.00576 -0.00581 -3.11595 D28 0.04212 0.00014 0.00000 -0.01070 -0.01074 0.03138 D29 -1.02032 0.00057 0.00000 0.00525 0.00520 -1.01512 D30 1.06786 -0.00072 0.00000 -0.01128 -0.01126 1.05660 D31 -3.11730 0.00008 0.00000 -0.00094 -0.00096 -3.11825 D32 2.09111 0.00072 0.00000 0.01789 0.01787 2.10898 D33 -2.10389 -0.00058 0.00000 0.00136 0.00141 -2.10248 D34 -0.00586 0.00022 0.00000 0.01170 0.01172 0.00585 D35 0.28465 -0.00086 0.00000 -0.02077 -0.02083 0.26382 D36 -1.84512 0.00019 0.00000 -0.01529 -0.01533 -1.86045 D37 2.39721 0.00141 0.00000 0.00993 0.00992 2.40712 D38 -2.86733 -0.00091 0.00000 -0.01603 -0.01607 -2.88340 D39 1.28609 0.00014 0.00000 -0.01055 -0.01058 1.27551 D40 -0.75477 0.00136 0.00000 0.01468 0.01467 -0.74010 D41 -0.82078 0.00135 0.00000 0.03632 0.03643 -0.78434 D42 -2.94977 -0.00002 0.00000 0.01229 0.01232 -2.93745 D43 1.27470 0.00087 0.00000 0.02969 0.02970 1.30441 D44 1.28413 0.00241 0.00000 0.05415 0.05417 1.33829 D45 -0.84487 0.00105 0.00000 0.03011 0.03005 -0.81482 D46 -2.90358 0.00193 0.00000 0.04752 0.04744 -2.85615 D47 -2.93481 -0.00008 0.00000 0.01110 0.01111 -2.92370 D48 1.21938 -0.00145 0.00000 -0.01294 -0.01300 1.20637 D49 -0.83933 -0.00057 0.00000 0.00447 0.00438 -0.83495 Item Value Threshold Converged? Maximum Force 0.011764 0.000450 NO RMS Force 0.003665 0.000300 NO Maximum Displacement 0.077076 0.001800 NO RMS Displacement 0.020263 0.001200 NO Predicted change in Energy=-2.846684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008797 0.010194 0.000667 2 6 0 -0.001012 -0.000624 1.536784 3 6 0 1.397939 0.004595 2.121552 4 6 0 2.470938 0.309266 1.377879 5 6 0 2.418917 0.682148 -0.086397 6 6 0 0.995820 1.035456 -0.540548 7 1 0 0.947450 1.098104 -1.635209 8 1 0 0.732835 2.030267 -0.155196 9 1 0 2.802077 -0.155375 -0.691262 10 1 0 3.099266 1.523295 -0.280895 11 1 0 3.457005 0.287026 1.842137 12 6 0 1.503501 -0.329480 3.588753 13 1 0 0.908138 0.366236 4.196836 14 1 0 1.119841 -1.337763 3.798140 15 1 0 2.537948 -0.283167 3.944677 16 1 0 -0.548952 0.876365 1.917593 17 1 0 -0.551957 -0.876432 1.909399 18 1 0 0.268460 -0.987534 -0.367184 19 1 0 -1.021332 0.211378 -0.372036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536175 0.000000 3 C 2.545013 1.516260 0.000000 4 C 2.852235 2.496361 1.340598 0.000000 5 C 2.520495 2.992816 2.525176 1.511904 0.000000 6 C 1.534057 2.526350 2.882907 2.526597 1.535019 7 H 2.184959 3.488312 3.938522 3.467273 2.176477 8 H 2.157546 2.743327 3.119181 2.886722 2.159867 9 H 2.899516 3.584054 3.147875 2.146366 1.101870 10 H 3.468257 3.903589 3.312509 2.149464 1.099196 11 H 3.934392 3.483370 2.097045 1.090119 2.225533 12 C 3.908553 2.565597 1.508452 2.496377 3.920218 13 H 4.309916 2.834964 2.162751 3.223679 4.552839 14 H 4.184688 2.856218 2.165689 3.224257 4.566976 15 H 4.703955 3.510570 2.169381 2.635132 4.146753 16 H 2.171779 1.101982 2.142888 3.119717 3.586355 17 H 2.173566 1.099737 2.150188 3.290332 3.903647 18 H 1.098930 2.161411 2.907551 3.094810 2.736995 19 H 1.097547 2.174763 3.480462 3.907396 3.484039 6 7 8 9 10 6 C 0.000000 7 H 1.097518 0.000000 8 H 1.098775 1.762222 0.000000 9 H 2.168723 2.429380 3.057149 0.000000 10 H 2.174832 2.577841 2.423389 1.753470 0.000000 11 H 3.506390 4.364361 3.801228 2.653820 2.482661 12 C 4.378575 5.443984 4.492158 4.476063 4.577490 13 H 4.785223 5.877918 4.662608 5.268072 5.117607 14 H 4.946895 5.956882 5.207904 4.937883 5.361185 15 H 4.922822 5.964287 5.041763 4.645216 4.629670 16 H 2.907592 3.861449 2.696465 4.370356 4.308290 17 H 3.471767 4.325651 3.789741 4.304986 4.887484 18 H 2.156756 2.533535 3.060670 2.686398 3.784861 19 H 2.185498 2.501598 2.536233 3.854202 4.325363 11 12 13 14 15 11 H 0.000000 12 C 2.692011 0.000000 13 H 3.470966 1.099201 0.000000 14 H 3.453726 1.098942 1.762779 0.000000 15 H 2.364416 1.094946 1.772453 1.773323 0.000000 16 H 4.049779 2.908506 2.752870 3.350178 3.870729 17 H 4.174917 2.710036 2.984706 2.564191 3.747243 18 H 4.083188 4.196165 4.803349 4.265845 4.923297 19 H 4.996378 4.728125 4.961999 4.937087 5.616678 16 17 18 19 16 H 0.000000 17 H 1.752819 0.000000 18 H 3.059818 2.422448 0.000000 19 H 2.430587 2.570718 1.760959 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.155930 -1.215089 -0.309876 2 6 0 0.328716 -1.268300 0.081055 3 6 0 1.010512 0.083675 0.001305 4 6 0 0.308435 1.222339 -0.086653 5 6 0 -1.201491 1.296839 -0.107292 6 6 0 -1.849290 -0.017036 0.351374 7 1 0 -2.924696 -0.010919 0.132263 8 1 0 -1.749551 -0.104600 1.442104 9 1 0 -1.542103 1.540102 -1.126569 10 1 0 -1.541980 2.128957 0.525069 11 1 0 0.845723 2.168471 -0.153840 12 6 0 2.518090 0.068858 0.050469 13 1 0 2.879278 -0.409281 0.971973 14 1 0 2.940127 -0.503705 -0.787223 15 1 0 2.937845 1.079410 0.011786 16 1 0 0.429334 -1.657398 1.107137 17 1 0 0.860681 -1.986659 -0.559567 18 1 0 -1.236845 -1.114727 -1.401218 19 1 0 -1.652057 -2.157367 -0.044208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4711010 2.2445052 1.6061745 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5733351087 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000348 0.000299 -0.001568 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36327754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -273.967943601 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0103 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 0.000472687 -0.000601554 -0.000506270 2 6 0.000382947 0.000373059 -0.000926206 3 6 0.000217850 0.000456732 0.000750045 4 6 -0.000463833 -0.000506026 -0.000889622 5 6 -0.000312236 -0.000491540 0.001039517 6 6 -0.000843947 0.000717569 0.000370589 7 1 -0.000096624 -0.000608792 0.000376047 8 1 -0.000222508 0.000427813 -0.000177668 9 1 0.000694510 0.000103967 -0.000165485 10 1 -0.000017138 -0.000283121 0.000117177 11 1 0.000236515 0.000049783 0.000047861 12 6 0.000921698 0.000137525 -0.000544270 13 1 -0.000455354 -0.000216236 0.000103258 14 1 -0.000473596 0.000053359 0.000003487 15 1 0.000182402 0.000164699 -0.000245214 16 1 -0.000485234 -0.000195226 0.000460583 17 1 -0.000041920 0.000201554 0.000184865 18 1 -0.000163789 -0.000305263 -0.000190909 19 1 0.000467570 0.000521698 0.000192213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039517 RMS 0.000445941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020469 RMS 0.000240421 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-03 DEPred=-2.85D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1931D-01 Trust test= 9.73D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.00597 0.00647 0.01102 0.01231 Eigenvalues --- 0.01636 0.02931 0.03004 0.04091 0.04317 Eigenvalues --- 0.04917 0.05269 0.05734 0.05935 0.07001 Eigenvalues --- 0.07128 0.07396 0.07967 0.08030 0.09373 Eigenvalues --- 0.09413 0.09490 0.11860 0.12180 0.15907 Eigenvalues --- 0.16000 0.16000 0.16050 0.18621 0.19109 Eigenvalues --- 0.23155 0.25007 0.28064 0.28124 0.28419 Eigenvalues --- 0.30561 0.31105 0.31399 0.31745 0.31902 Eigenvalues --- 0.31916 0.31963 0.31984 0.32020 0.32034 Eigenvalues --- 0.32138 0.32215 0.32224 0.32838 0.33546 Eigenvalues --- 0.54287 RFO step: Lambda=-8.09251751D-05 EMin= 5.13293566D-03 Quartic linear search produced a step of 0.00456. Iteration 1 RMS(Cart)= 0.00597363 RMS(Int)= 0.00002832 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90295 -0.00005 0.00001 0.00002 0.00004 2.90299 R2 2.89895 -0.00064 0.00001 -0.00185 -0.00183 2.89712 R3 2.07668 0.00030 -0.00015 0.00083 0.00068 2.07736 R4 2.07406 -0.00040 -0.00017 -0.00139 -0.00156 2.07250 R5 2.86532 0.00017 0.00005 0.00034 0.00039 2.86571 R6 2.08245 0.00024 -0.00012 0.00067 0.00056 2.08300 R7 2.07820 -0.00008 -0.00014 -0.00034 -0.00048 2.07772 R8 2.53336 -0.00047 -0.00002 -0.00107 -0.00110 2.53227 R9 2.85056 -0.00068 0.00000 -0.00218 -0.00219 2.84838 R10 2.85708 -0.00102 0.00005 -0.00335 -0.00330 2.85379 R11 2.06003 0.00023 -0.00011 0.00062 0.00051 2.06053 R12 2.90077 0.00051 0.00001 0.00205 0.00206 2.90283 R13 2.08223 0.00025 -0.00012 0.00070 0.00058 2.08281 R14 2.07718 -0.00025 -0.00014 -0.00088 -0.00103 2.07615 R15 2.07401 -0.00041 -0.00016 -0.00140 -0.00157 2.07244 R16 2.07638 0.00038 -0.00015 0.00107 0.00092 2.07730 R17 2.07719 0.00017 -0.00012 0.00043 0.00030 2.07749 R18 2.07670 0.00012 -0.00013 0.00028 0.00015 2.07685 R19 2.06915 0.00010 -0.00016 0.00017 0.00001 2.06916 A1 1.93283 -0.00016 0.00006 0.00035 0.00040 1.93323 A2 1.90398 0.00008 -0.00007 0.00301 0.00294 1.90692 A3 1.92360 0.00011 0.00001 -0.00230 -0.00231 1.92130 A4 1.90019 0.00021 -0.00001 0.00369 0.00367 1.90385 A5 1.94104 -0.00028 0.00004 -0.00597 -0.00593 1.93511 A6 1.86033 0.00005 -0.00004 0.00152 0.00149 1.86182 A7 1.97176 -0.00007 0.00003 0.00105 0.00108 1.97284 A8 1.91498 0.00026 -0.00004 0.00346 0.00341 1.91839 A9 1.91971 0.00011 0.00008 -0.00019 -0.00010 1.91961 A10 1.89943 0.00003 0.00008 0.00189 0.00195 1.90138 A11 1.91165 -0.00005 0.00000 -0.00185 -0.00185 1.90980 A12 1.84169 -0.00029 -0.00017 -0.00473 -0.00489 1.83680 A13 2.12387 -0.00004 -0.00002 -0.00035 -0.00039 2.12348 A14 2.02520 0.00032 0.00000 0.00142 0.00140 2.02660 A15 2.13398 -0.00027 0.00003 -0.00093 -0.00091 2.13307 A16 2.17216 0.00011 0.00005 0.00046 0.00049 2.17265 A17 2.07500 0.00002 -0.00005 0.00020 0.00015 2.07514 A18 2.03602 -0.00012 0.00000 -0.00062 -0.00062 2.03539 A19 1.95541 0.00006 0.00001 0.00194 0.00194 1.95736 A20 1.90946 -0.00009 0.00010 0.00075 0.00084 1.91029 A21 1.91644 -0.00014 0.00004 -0.00277 -0.00273 1.91371 A22 1.91231 0.00030 -0.00008 0.00424 0.00415 1.91647 A23 1.92340 0.00008 0.00008 -0.00045 -0.00036 1.92304 A24 1.84345 -0.00023 -0.00016 -0.00402 -0.00418 1.83927 A25 1.92722 -0.00016 0.00007 0.00085 0.00091 1.92812 A26 1.94032 -0.00027 0.00003 -0.00616 -0.00613 1.93418 A27 1.90141 0.00014 -0.00002 0.00286 0.00283 1.90424 A28 1.92739 0.00009 0.00003 -0.00234 -0.00232 1.92507 A29 1.90341 0.00019 -0.00008 0.00415 0.00406 1.90748 A30 1.86248 0.00002 -0.00004 0.00092 0.00089 1.86338 A31 1.93906 0.00011 0.00008 0.00025 0.00034 1.93940 A32 1.94345 -0.00014 0.00009 -0.00134 -0.00126 1.94220 A33 1.95295 -0.00030 -0.00006 -0.00091 -0.00097 1.95198 A34 1.86107 -0.00031 -0.00015 -0.00404 -0.00419 1.85689 A35 1.88085 0.00027 0.00001 0.00271 0.00271 1.88356 A36 1.88252 0.00039 0.00002 0.00339 0.00341 1.88593 D1 -0.78563 -0.00022 0.00012 0.00223 0.00236 -0.78327 D2 1.33712 -0.00005 0.00022 0.00786 0.00808 1.34520 D3 -2.92757 -0.00019 0.00005 0.00402 0.00407 -2.92350 D4 1.30540 -0.00001 0.00010 0.00891 0.00902 1.31442 D5 -2.85503 0.00017 0.00020 0.01453 0.01474 -2.84029 D6 -0.83653 0.00003 0.00003 0.01070 0.01073 -0.82580 D7 -2.94091 0.00016 0.00002 0.01120 0.01122 -2.92969 D8 -0.81816 0.00034 0.00011 0.01682 0.01694 -0.80122 D9 1.20034 0.00020 -0.00006 0.01299 0.01293 1.21327 D10 1.06353 0.00018 -0.00018 -0.00394 -0.00411 1.05942 D11 -3.07406 0.00000 -0.00007 -0.01061 -0.01067 -3.08473 D12 -1.02642 -0.00005 -0.00011 -0.01134 -0.01145 -1.03788 D13 -1.02977 0.00004 -0.00013 -0.01020 -0.01033 -1.04010 D14 1.11582 -0.00014 -0.00002 -0.01687 -0.01689 1.09894 D15 -3.11973 -0.00018 -0.00006 -0.01760 -0.01767 -3.13739 D16 -3.07445 0.00001 -0.00009 -0.01083 -0.01092 -3.08537 D17 -0.92886 -0.00017 0.00002 -0.01750 -0.01747 -0.94633 D18 1.11878 -0.00022 -0.00002 -0.01823 -0.01825 1.10052 D19 0.25905 0.00000 -0.00005 -0.00531 -0.00536 0.25369 D20 -2.89992 0.00008 0.00001 0.00291 0.00292 -2.89699 D21 -1.87244 -0.00030 -0.00008 -0.01177 -0.01186 -1.88430 D22 1.25177 -0.00022 -0.00002 -0.00355 -0.00357 1.24820 D23 2.40548 0.00006 0.00007 -0.00618 -0.00610 2.39937 D24 -0.75350 0.00014 0.00013 0.00205 0.00218 -0.75131 D25 0.00717 0.00008 0.00003 0.00937 0.00940 0.01658 D26 -3.12868 -0.00004 0.00001 0.00140 0.00141 -3.12726 D27 -3.11595 -0.00002 -0.00003 0.00061 0.00059 -3.11536 D28 0.03138 -0.00013 -0.00005 -0.00736 -0.00740 0.02398 D29 -1.01512 0.00020 0.00002 0.00450 0.00452 -1.01060 D30 1.05660 -0.00021 -0.00005 -0.00128 -0.00133 1.05527 D31 -3.11825 -0.00001 0.00000 0.00149 0.00149 -3.11676 D32 2.10898 0.00029 0.00008 0.01278 0.01286 2.12185 D33 -2.10248 -0.00012 0.00001 0.00700 0.00701 -2.09547 D34 0.00585 0.00007 0.00005 0.00978 0.00983 0.01568 D35 0.26382 -0.00004 -0.00010 -0.00969 -0.00978 0.25404 D36 -1.86045 -0.00040 -0.00007 -0.01687 -0.01694 -1.87739 D37 2.40712 0.00001 0.00005 -0.01090 -0.01086 2.39627 D38 -2.88340 0.00007 -0.00007 -0.00188 -0.00195 -2.88535 D39 1.27551 -0.00029 -0.00005 -0.00906 -0.00911 1.26641 D40 -0.74010 0.00012 0.00007 -0.00309 -0.00303 -0.74312 D41 -0.78434 -0.00021 0.00017 0.00602 0.00618 -0.77816 D42 -2.93745 0.00018 0.00006 0.01488 0.01493 -2.92252 D43 1.30441 -0.00002 0.00014 0.01265 0.01278 1.31719 D44 1.33829 -0.00007 0.00025 0.01120 0.01145 1.34975 D45 -0.81482 0.00032 0.00014 0.02007 0.02021 -0.79461 D46 -2.85615 0.00012 0.00022 0.01783 0.01806 -2.83809 D47 -2.92370 -0.00013 0.00005 0.00854 0.00859 -2.91511 D48 1.20637 0.00025 -0.00006 0.01741 0.01735 1.22372 D49 -0.83495 0.00006 0.00002 0.01518 0.01520 -0.81975 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.028568 0.001800 NO RMS Displacement 0.005975 0.001200 NO Predicted change in Energy=-4.093005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009659 0.011169 0.001091 2 6 0 -0.000919 0.001039 1.537228 3 6 0 1.397950 0.007354 2.122722 4 6 0 2.470980 0.306382 1.377849 5 6 0 2.419281 0.682329 -0.083852 6 6 0 0.995617 1.033625 -0.541463 7 1 0 0.949132 1.082986 -1.636053 8 1 0 0.730082 2.032625 -0.167477 9 1 0 2.812088 -0.149525 -0.690905 10 1 0 3.097094 1.526154 -0.272449 11 1 0 3.457406 0.284043 1.841971 12 6 0 1.505448 -0.329354 3.587991 13 1 0 0.905573 0.360945 4.198101 14 1 0 1.122479 -1.338586 3.794471 15 1 0 2.540260 -0.279939 3.942453 16 1 0 -0.553625 0.873835 1.921623 17 1 0 -0.549501 -0.875711 1.910366 18 1 0 0.258742 -0.988318 -0.369617 19 1 0 -1.020341 0.222901 -0.368356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536195 0.000000 3 C 2.546114 1.516469 0.000000 4 C 2.852400 2.495781 1.340018 0.000000 5 C 2.521392 2.991558 2.523425 1.510158 0.000000 6 C 1.533088 2.525921 2.883225 2.527715 1.536111 7 H 2.179062 3.484669 3.935329 3.464498 2.175131 8 H 2.159147 2.750950 3.129342 2.898047 2.164182 9 H 2.909799 3.591692 3.152918 2.145681 1.102176 10 H 3.467263 3.898537 3.306159 2.145541 1.098654 11 H 3.934950 3.483241 2.096839 1.090387 2.223765 12 C 3.908626 2.565917 1.507296 2.494221 3.916762 13 H 4.309859 2.833991 2.162096 3.226034 4.552990 14 H 4.182500 2.855129 2.163835 3.219384 4.561488 15 H 4.703314 3.510220 2.167678 2.631684 4.141464 16 H 2.174520 1.102278 2.144731 3.125048 3.591207 17 H 2.173319 1.099484 2.148828 3.286978 3.901033 18 H 1.099289 2.163864 2.915632 3.102239 2.746025 19 H 1.096722 2.172485 3.478513 3.904551 3.481811 6 7 8 9 10 6 C 0.000000 7 H 1.096688 0.000000 8 H 1.099262 1.762531 0.000000 9 H 2.172957 2.425488 3.061128 0.000000 10 H 2.175123 2.582548 2.422865 1.750495 0.000000 11 H 3.507569 4.361926 3.812311 2.649505 2.478596 12 C 4.378360 5.440113 4.503740 4.477566 4.569381 13 H 4.787909 5.878826 4.677989 5.272357 5.113344 14 H 4.944067 5.948499 5.216902 4.938343 5.352165 15 H 4.921064 5.958941 5.051358 4.643156 4.619246 16 H 2.914185 3.867697 2.712017 4.381847 4.308970 17 H 3.470507 4.319662 3.796470 4.312103 4.881730 18 H 2.158881 2.524044 3.064167 2.706728 3.793185 19 H 2.179753 2.495120 2.525755 3.863968 4.319830 11 12 13 14 15 11 H 0.000000 12 C 2.689792 0.000000 13 H 3.474062 1.099362 0.000000 14 H 3.449211 1.099021 1.760219 0.000000 15 H 2.360350 1.094953 1.774342 1.775594 0.000000 16 H 4.054943 2.909334 2.752211 3.348386 3.871313 17 H 4.171931 2.708458 2.979982 2.561176 3.745790 18 H 4.091635 4.201330 4.806553 4.267125 4.929611 19 H 4.993946 4.726232 4.957895 4.935488 5.613714 16 17 18 19 16 H 0.000000 17 H 1.749587 0.000000 18 H 3.062243 2.421623 0.000000 19 H 2.426013 2.573171 1.761563 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.157515 -1.214227 -0.310057 2 6 0 0.327026 -1.268518 0.081203 3 6 0 1.010801 0.082846 0.004112 4 6 0 0.310297 1.221447 -0.088243 5 6 0 -1.197800 1.298503 -0.105157 6 6 0 -1.849969 -0.015909 0.349413 7 1 0 -2.921824 -0.008926 0.117464 8 1 0 -1.762481 -0.106043 1.441475 9 1 0 -1.540901 1.553874 -1.120962 10 1 0 -1.532478 2.128103 0.532648 11 1 0 0.848601 2.167367 -0.154637 12 6 0 2.517328 0.067716 0.049813 13 1 0 2.880951 -0.417353 0.966918 14 1 0 2.936134 -0.503809 -0.790311 15 1 0 2.936096 1.078815 0.014695 16 1 0 0.431365 -1.664442 1.104616 17 1 0 0.859056 -1.984674 -0.561393 18 1 0 -1.241472 -1.121499 -1.402206 19 1 0 -1.654056 -2.152568 -0.034810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4703314 2.2456115 1.6062954 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5997765323 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.17D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000343 0.000024 0.000542 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=36327754. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -273.967989243 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0102 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 0.000070558 -0.000020350 0.000203888 2 6 0.000290123 0.000082677 -0.000268437 3 6 -0.000252720 -0.000028083 0.000290496 4 6 -0.000052839 0.000016199 -0.000424053 5 6 -0.000210899 -0.000104486 0.000395226 6 6 0.000102899 -0.000036111 0.000030847 7 1 0.000008559 -0.000074847 -0.000191211 8 1 0.000035223 -0.000091233 -0.000015881 9 1 0.000088475 0.000035909 -0.000128685 10 1 0.000122359 0.000198885 -0.000045987 11 1 0.000105187 -0.000084068 -0.000017317 12 6 0.000231448 0.000127203 -0.000105073 13 1 -0.000115702 0.000001197 0.000105852 14 1 -0.000084480 -0.000108851 0.000034154 15 1 -0.000001656 0.000038934 -0.000020366 16 1 -0.000095570 0.000002293 0.000044013 17 1 -0.000076955 -0.000160931 0.000130413 18 1 -0.000002786 0.000084239 0.000038152 19 1 -0.000161226 0.000121422 -0.000056032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424053 RMS 0.000142595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249173 RMS 0.000068676 Search for a local minimum. Step number 3 out of a maximum of 114 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= -4.56D-05 DEPred=-4.09D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 8.4853D-01 2.3834D-01 Trust test= 1.12D+00 RLast= 7.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00458 0.00520 0.00645 0.01083 0.01227 Eigenvalues --- 0.01660 0.02927 0.03011 0.04076 0.04516 Eigenvalues --- 0.04910 0.05156 0.05721 0.06087 0.07000 Eigenvalues --- 0.07084 0.07413 0.07990 0.08014 0.09423 Eigenvalues --- 0.09489 0.09524 0.11917 0.12184 0.15820 Eigenvalues --- 0.16000 0.16012 0.16066 0.18655 0.19166 Eigenvalues --- 0.23123 0.24990 0.28111 0.28193 0.28540 Eigenvalues --- 0.30710 0.31108 0.31444 0.31898 0.31905 Eigenvalues --- 0.31917 0.31983 0.32016 0.32034 0.32126 Eigenvalues --- 0.32183 0.32223 0.32583 0.33373 0.33515 Eigenvalues --- 0.54855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.37991489D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15726 -0.15726 Iteration 1 RMS(Cart)= 0.00343226 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90299 -0.00004 0.00001 -0.00016 -0.00015 2.90284 R2 2.89712 0.00002 -0.00029 0.00047 0.00018 2.89730 R3 2.07736 -0.00009 0.00011 -0.00037 -0.00027 2.07709 R4 2.07250 0.00019 -0.00025 0.00079 0.00055 2.07305 R5 2.86571 -0.00006 0.00006 -0.00046 -0.00040 2.86531 R6 2.08300 0.00006 0.00009 0.00019 0.00027 2.08328 R7 2.07772 0.00021 -0.00008 0.00079 0.00072 2.07844 R8 2.53227 0.00025 -0.00017 0.00047 0.00030 2.53256 R9 2.84838 0.00000 -0.00034 0.00017 -0.00017 2.84820 R10 2.85379 -0.00018 -0.00052 -0.00044 -0.00096 2.85282 R11 2.06053 0.00009 0.00008 0.00027 0.00035 2.06089 R12 2.90283 -0.00009 0.00032 -0.00033 -0.00001 2.90282 R13 2.08281 0.00007 0.00009 0.00022 0.00031 2.08312 R14 2.07615 0.00024 -0.00016 0.00093 0.00077 2.07692 R15 2.07244 0.00019 -0.00025 0.00078 0.00054 2.07298 R16 2.07730 -0.00010 0.00014 -0.00042 -0.00027 2.07703 R17 2.07749 0.00012 0.00005 0.00042 0.00047 2.07796 R18 2.07685 0.00014 0.00002 0.00048 0.00051 2.07736 R19 2.06916 -0.00001 0.00000 -0.00004 -0.00004 2.06912 A1 1.93323 0.00007 0.00006 0.00158 0.00164 1.93487 A2 1.90692 -0.00003 0.00046 -0.00072 -0.00026 1.90666 A3 1.92130 0.00000 -0.00036 0.00005 -0.00031 1.92098 A4 1.90385 -0.00005 0.00058 -0.00078 -0.00020 1.90365 A5 1.93511 -0.00003 -0.00093 -0.00040 -0.00133 1.93378 A6 1.86182 0.00004 0.00023 0.00018 0.00042 1.86224 A7 1.97284 0.00001 0.00017 0.00048 0.00064 1.97348 A8 1.91839 -0.00001 0.00054 -0.00007 0.00047 1.91886 A9 1.91961 0.00005 -0.00002 0.00016 0.00014 1.91975 A10 1.90138 0.00001 0.00031 0.00035 0.00065 1.90204 A11 1.90980 -0.00003 -0.00029 -0.00068 -0.00097 1.90882 A12 1.83680 -0.00003 -0.00077 -0.00029 -0.00106 1.83574 A13 2.12348 -0.00012 -0.00006 -0.00039 -0.00045 2.12303 A14 2.02660 0.00010 0.00022 0.00030 0.00052 2.02711 A15 2.13307 0.00002 -0.00014 0.00010 -0.00005 2.13302 A16 2.17265 0.00011 0.00008 0.00093 0.00100 2.17365 A17 2.07514 -0.00002 0.00002 -0.00025 -0.00023 2.07492 A18 2.03539 -0.00009 -0.00010 -0.00068 -0.00078 2.03461 A19 1.95736 -0.00001 0.00031 0.00093 0.00123 1.95858 A20 1.91029 0.00003 0.00013 0.00068 0.00081 1.91111 A21 1.91371 0.00004 -0.00043 -0.00009 -0.00051 1.91320 A22 1.91647 -0.00002 0.00065 -0.00052 0.00013 1.91660 A23 1.92304 0.00000 -0.00006 -0.00055 -0.00060 1.92244 A24 1.83927 -0.00003 -0.00066 -0.00054 -0.00120 1.83806 A25 1.92812 0.00002 0.00014 0.00152 0.00165 1.92978 A26 1.93418 0.00002 -0.00096 0.00012 -0.00085 1.93334 A27 1.90424 -0.00005 0.00045 -0.00078 -0.00034 1.90390 A28 1.92507 -0.00001 -0.00037 -0.00018 -0.00055 1.92453 A29 1.90748 -0.00002 0.00064 -0.00099 -0.00035 1.90712 A30 1.86338 0.00003 0.00014 0.00024 0.00038 1.86376 A31 1.93940 0.00007 0.00005 0.00047 0.00053 1.93992 A32 1.94220 -0.00002 -0.00020 -0.00013 -0.00033 1.94187 A33 1.95198 -0.00003 -0.00015 0.00001 -0.00015 1.95183 A34 1.85689 -0.00007 -0.00066 -0.00052 -0.00118 1.85570 A35 1.88356 0.00000 0.00043 0.00003 0.00045 1.88402 A36 1.88593 0.00004 0.00054 0.00012 0.00066 1.88659 D1 -0.78327 0.00004 0.00037 0.00202 0.00239 -0.78088 D2 1.34520 0.00005 0.00127 0.00275 0.00402 1.34922 D3 -2.92350 0.00004 0.00064 0.00245 0.00309 -2.92040 D4 1.31442 0.00000 0.00142 0.00158 0.00300 1.31742 D5 -2.84029 0.00001 0.00232 0.00231 0.00463 -2.83566 D6 -0.82580 0.00000 0.00169 0.00202 0.00370 -0.82210 D7 -2.92969 0.00003 0.00176 0.00141 0.00318 -2.92651 D8 -0.80122 0.00004 0.00266 0.00214 0.00481 -0.79641 D9 1.21327 0.00003 0.00203 0.00185 0.00388 1.21715 D10 1.05942 -0.00005 -0.00065 -0.00478 -0.00543 1.05399 D11 -3.08473 -0.00003 -0.00168 -0.00389 -0.00557 -3.09030 D12 -1.03788 -0.00001 -0.00180 -0.00400 -0.00580 -1.04368 D13 -1.04010 -0.00002 -0.00162 -0.00438 -0.00601 -1.04611 D14 1.09894 -0.00001 -0.00266 -0.00349 -0.00614 1.09279 D15 -3.13739 0.00002 -0.00278 -0.00360 -0.00638 3.13941 D16 -3.08537 -0.00002 -0.00172 -0.00390 -0.00562 -3.09099 D17 -0.94633 -0.00001 -0.00275 -0.00301 -0.00575 -0.95209 D18 1.10052 0.00002 -0.00287 -0.00312 -0.00599 1.09454 D19 0.25369 -0.00003 -0.00084 -0.00070 -0.00155 0.25215 D20 -2.89699 -0.00002 0.00046 -0.00023 0.00023 -2.89677 D21 -1.88430 -0.00003 -0.00186 -0.00119 -0.00306 -1.88735 D22 1.24820 -0.00002 -0.00056 -0.00072 -0.00128 1.24692 D23 2.39937 0.00002 -0.00096 -0.00067 -0.00163 2.39775 D24 -0.75131 0.00002 0.00034 -0.00020 0.00015 -0.75116 D25 0.01658 0.00002 0.00148 0.00210 0.00358 0.02016 D26 -3.12726 0.00003 0.00022 0.00204 0.00226 -3.12500 D27 -3.11536 0.00002 0.00009 0.00160 0.00170 -3.11367 D28 0.02398 0.00003 -0.00116 0.00154 0.00037 0.02435 D29 -1.01060 0.00005 0.00071 0.00409 0.00481 -1.00579 D30 1.05527 0.00000 -0.00021 0.00366 0.00345 1.05872 D31 -3.11676 0.00002 0.00023 0.00372 0.00396 -3.11280 D32 2.12185 0.00006 0.00202 0.00457 0.00659 2.12844 D33 -2.09547 0.00000 0.00110 0.00413 0.00523 -2.09023 D34 0.01568 0.00002 0.00155 0.00420 0.00574 0.02142 D35 0.25404 -0.00004 -0.00154 -0.00468 -0.00622 0.24782 D36 -1.87739 -0.00003 -0.00266 -0.00512 -0.00779 -1.88517 D37 2.39627 -0.00003 -0.00171 -0.00481 -0.00651 2.38975 D38 -2.88535 -0.00005 -0.00031 -0.00462 -0.00493 -2.89028 D39 1.26641 -0.00003 -0.00143 -0.00506 -0.00649 1.25991 D40 -0.74312 -0.00003 -0.00048 -0.00474 -0.00522 -0.74835 D41 -0.77816 0.00008 0.00097 0.00600 0.00697 -0.77119 D42 -2.92252 0.00005 0.00235 0.00494 0.00729 -2.91523 D43 1.31719 0.00003 0.00201 0.00535 0.00736 1.32455 D44 1.34975 0.00010 0.00180 0.00713 0.00893 1.35868 D45 -0.79461 0.00006 0.00318 0.00607 0.00925 -0.78536 D46 -2.83809 0.00004 0.00284 0.00648 0.00932 -2.82877 D47 -2.91511 0.00005 0.00135 0.00586 0.00721 -2.90790 D48 1.22372 0.00001 0.00273 0.00480 0.00753 1.23125 D49 -0.81975 -0.00001 0.00239 0.00520 0.00759 -0.81216 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.014107 0.001800 NO RMS Displacement 0.003432 0.001200 NO Predicted change in Energy=-4.473751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010834 0.012473 0.001954 2 6 0 -0.001034 0.001932 1.538002 3 6 0 1.397672 0.007600 2.123349 4 6 0 2.470720 0.304866 1.377514 5 6 0 2.419743 0.683412 -0.083014 6 6 0 0.996268 1.031759 -0.543442 7 1 0 0.951158 1.075521 -1.638612 8 1 0 0.730398 2.032412 -0.174573 9 1 0 2.817151 -0.145102 -0.691935 10 1 0 3.095474 1.530105 -0.268575 11 1 0 3.457619 0.280108 1.840945 12 6 0 1.505920 -0.329731 3.588324 13 1 0 0.902637 0.357248 4.199265 14 1 0 1.125980 -1.340616 3.793735 15 1 0 2.540451 -0.276695 3.943017 16 1 0 -0.554571 0.873875 1.923550 17 1 0 -0.549206 -0.875372 1.911560 18 1 0 0.253947 -0.987777 -0.368880 19 1 0 -1.021408 0.227933 -0.366491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536116 0.000000 3 C 2.546415 1.516258 0.000000 4 C 2.852327 2.495414 1.340174 0.000000 5 C 2.522911 2.992034 2.523765 1.509649 0.000000 6 C 1.533185 2.527364 2.884753 2.528331 1.536106 7 H 2.178751 3.485705 3.936011 3.464101 2.174942 8 H 2.158875 2.755133 3.134575 2.902087 2.163809 9 H 2.916129 3.596721 3.156590 2.145951 1.102340 10 H 3.467786 3.897101 3.304823 2.145027 1.099061 11 H 3.934931 3.483020 2.096996 1.090573 2.222940 12 C 3.908926 2.566073 1.507204 2.494240 3.916664 13 H 4.309376 2.832877 2.162578 3.228607 4.554768 14 H 4.183396 2.856733 2.163722 3.217773 4.560669 15 H 4.703685 3.510110 2.167478 2.631517 4.140689 16 H 2.174901 1.102423 2.145135 3.126389 3.592926 17 H 2.173640 1.099864 2.148215 3.286049 3.901639 18 H 1.099148 2.163501 2.917205 3.104014 2.750503 19 H 1.097012 2.172403 3.478476 3.904155 3.482720 6 7 8 9 10 6 C 0.000000 7 H 1.096972 0.000000 8 H 1.099117 1.762892 0.000000 9 H 2.173170 2.422405 3.060028 0.000000 10 H 2.174986 2.584905 2.419655 1.750148 0.000000 11 H 3.508352 4.361461 3.817147 2.646977 2.478652 12 C 4.380057 5.440897 4.510050 4.480406 4.567422 13 H 4.791347 5.882098 4.686822 5.276510 5.113289 14 H 4.945311 5.947998 5.223148 4.940704 5.349983 15 H 4.921877 5.958937 5.055968 4.645069 4.616285 16 H 2.918232 3.872580 2.719462 4.387207 4.308001 17 H 3.471696 4.319815 3.800598 4.317851 4.880881 18 H 2.158713 2.521017 3.063708 2.717440 3.797903 19 H 2.179097 2.495539 2.522261 3.870349 4.319022 11 12 13 14 15 11 H 0.000000 12 C 2.689678 0.000000 13 H 3.477866 1.099609 0.000000 14 H 3.446256 1.099289 1.759852 0.000000 15 H 2.360071 1.094932 1.774819 1.776216 0.000000 16 H 4.056729 2.909599 2.751225 3.350495 3.870559 17 H 4.170703 2.707915 2.976709 2.562280 3.745826 18 H 4.093211 4.202371 4.806021 4.267587 4.932160 19 H 4.993713 4.726409 4.956289 4.937520 5.613675 16 17 18 19 16 H 0.000000 17 H 1.749297 0.000000 18 H 3.061810 2.420350 0.000000 19 H 2.424761 2.574835 1.761955 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.157047 -1.215114 -0.309145 2 6 0 0.327581 -1.268471 0.081604 3 6 0 1.011206 0.082743 0.004666 4 6 0 0.310089 1.221039 -0.089056 5 6 0 -1.197474 1.299068 -0.103386 6 6 0 -1.851481 -0.015915 0.346856 7 1 0 -2.922358 -0.008598 0.109126 8 1 0 -1.769440 -0.106448 1.439161 9 1 0 -1.542772 1.560156 -1.117169 10 1 0 -1.530269 2.126649 0.538714 11 1 0 0.848265 2.167103 -0.157459 12 6 0 2.517669 0.068400 0.049675 13 1 0 2.882622 -0.421114 0.964183 14 1 0 2.936251 -0.499912 -0.793086 15 1 0 2.935611 1.079953 0.018683 16 1 0 0.433144 -1.665954 1.104443 17 1 0 0.860322 -1.983934 -0.561824 18 1 0 -1.241176 -1.125498 -1.401399 19 1 0 -1.653456 -2.152907 -0.030653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4697547 2.2449146 1.6054245 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5630562428 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000058 -0.000066 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=36327754. 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(RB3LYP) = -273.967993976 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0103 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 -0.000024146 -0.000011070 0.000050649 2 6 0.000040104 0.000065815 0.000020805 3 6 -0.000063853 0.000025618 0.000016079 4 6 0.000012599 0.000036243 -0.000053660 5 6 -0.000004604 -0.000107983 0.000006780 6 6 0.000032801 0.000011750 0.000015264 7 1 -0.000018456 0.000005032 0.000010195 8 1 -0.000005597 -0.000007836 -0.000008914 9 1 0.000022018 0.000011609 0.000012846 10 1 -0.000021937 0.000043471 -0.000002025 11 1 -0.000003698 -0.000027975 -0.000026814 12 6 -0.000027344 -0.000007477 0.000004708 13 1 0.000034596 -0.000002534 -0.000028312 14 1 0.000042914 -0.000012756 0.000012785 15 1 -0.000025068 -0.000000811 0.000014140 16 1 0.000016934 0.000000079 -0.000011342 17 1 -0.000003854 -0.000015117 -0.000027027 18 1 -0.000003368 0.000006441 0.000008180 19 1 -0.000000040 -0.000012499 -0.000014337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107983 RMS 0.000028153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049195 RMS 0.000014770 Search for a local minimum. Step number 4 out of a maximum of 114 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= -4.73D-06 DEPred=-4.47D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 8.4853D-01 1.1460D-01 Trust test= 1.06D+00 RLast= 3.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00395 0.00548 0.00649 0.01064 0.01232 Eigenvalues --- 0.01647 0.02926 0.03009 0.04070 0.04532 Eigenvalues --- 0.04909 0.05222 0.05717 0.06061 0.06999 Eigenvalues --- 0.07193 0.07478 0.08006 0.08022 0.09430 Eigenvalues --- 0.09534 0.09579 0.11979 0.12192 0.15914 Eigenvalues --- 0.16003 0.16046 0.16118 0.18698 0.19214 Eigenvalues --- 0.23048 0.24991 0.28139 0.28198 0.28522 Eigenvalues --- 0.30598 0.30966 0.31440 0.31876 0.31904 Eigenvalues --- 0.31917 0.31963 0.32017 0.32032 0.32096 Eigenvalues --- 0.32176 0.32218 0.32618 0.33304 0.33667 Eigenvalues --- 0.54732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.75503244D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06897 -0.06617 -0.00280 Iteration 1 RMS(Cart)= 0.00089589 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90284 -0.00004 -0.00001 -0.00017 -0.00018 2.90265 R2 2.89730 0.00000 0.00001 -0.00006 -0.00005 2.89725 R3 2.07709 -0.00001 -0.00002 -0.00002 -0.00004 2.07705 R4 2.07305 0.00000 0.00003 -0.00003 0.00001 2.07306 R5 2.86531 -0.00004 -0.00003 -0.00013 -0.00015 2.86516 R6 2.08328 -0.00001 0.00002 -0.00005 -0.00003 2.08325 R7 2.07844 0.00001 0.00005 -0.00001 0.00004 2.07848 R8 2.53256 0.00003 0.00002 0.00006 0.00007 2.53264 R9 2.84820 0.00001 -0.00002 0.00002 0.00001 2.84821 R10 2.85282 -0.00005 -0.00008 -0.00012 -0.00020 2.85262 R11 2.06089 -0.00001 0.00003 -0.00005 -0.00002 2.06086 R12 2.90282 -0.00001 0.00001 -0.00001 0.00000 2.90282 R13 2.08312 -0.00001 0.00002 -0.00004 -0.00002 2.08310 R14 2.07692 0.00002 0.00005 0.00005 0.00010 2.07702 R15 2.07298 -0.00001 0.00003 -0.00006 -0.00003 2.07295 R16 2.07703 -0.00001 -0.00002 -0.00002 -0.00003 2.07700 R17 2.07796 -0.00004 0.00003 -0.00013 -0.00009 2.07786 R18 2.07736 0.00000 0.00004 -0.00001 0.00003 2.07738 R19 2.06912 -0.00002 0.00000 -0.00008 -0.00008 2.06904 A1 1.93487 -0.00001 0.00011 -0.00017 -0.00006 1.93481 A2 1.90666 0.00000 -0.00001 -0.00003 -0.00004 1.90662 A3 1.92098 0.00001 -0.00003 0.00022 0.00019 1.92117 A4 1.90365 0.00000 0.00000 0.00002 0.00001 1.90367 A5 1.93378 0.00000 -0.00011 0.00004 -0.00007 1.93370 A6 1.86224 -0.00001 0.00003 -0.00006 -0.00003 1.86221 A7 1.97348 0.00001 0.00005 -0.00015 -0.00010 1.97338 A8 1.91886 0.00000 0.00004 0.00014 0.00018 1.91905 A9 1.91975 -0.00003 0.00001 -0.00038 -0.00037 1.91938 A10 1.90204 0.00000 0.00005 0.00016 0.00021 1.90225 A11 1.90882 0.00001 -0.00007 0.00006 -0.00001 1.90881 A12 1.83574 0.00001 -0.00009 0.00020 0.00011 1.83585 A13 2.12303 -0.00002 -0.00003 -0.00009 -0.00012 2.12291 A14 2.02711 0.00001 0.00004 0.00006 0.00010 2.02721 A15 2.13302 0.00001 -0.00001 0.00003 0.00003 2.13304 A16 2.17365 0.00001 0.00007 0.00009 0.00016 2.17380 A17 2.07492 0.00001 -0.00002 0.00003 0.00001 2.07493 A18 2.03461 -0.00002 -0.00006 -0.00011 -0.00017 2.03445 A19 1.95858 -0.00001 0.00009 0.00000 0.00009 1.95867 A20 1.91111 -0.00001 0.00006 0.00007 0.00013 1.91123 A21 1.91320 0.00001 -0.00004 -0.00012 -0.00016 1.91304 A22 1.91660 0.00002 0.00002 0.00040 0.00042 1.91702 A23 1.92244 -0.00003 -0.00004 -0.00042 -0.00046 1.92198 A24 1.83806 0.00000 -0.00009 0.00007 -0.00002 1.83804 A25 1.92978 0.00000 0.00012 0.00004 0.00015 1.92993 A26 1.93334 0.00000 -0.00008 -0.00004 -0.00012 1.93322 A27 1.90390 -0.00001 -0.00002 -0.00009 -0.00010 1.90380 A28 1.92453 0.00000 -0.00004 0.00013 0.00008 1.92461 A29 1.90712 0.00001 -0.00001 0.00007 0.00005 1.90718 A30 1.86376 0.00000 0.00003 -0.00011 -0.00008 1.86368 A31 1.93992 -0.00002 0.00004 -0.00016 -0.00012 1.93980 A32 1.94187 0.00003 -0.00003 0.00023 0.00021 1.94207 A33 1.95183 0.00002 -0.00001 0.00009 0.00008 1.95191 A34 1.85570 0.00002 -0.00009 0.00022 0.00013 1.85583 A35 1.88402 -0.00001 0.00004 -0.00017 -0.00013 1.88389 A36 1.88659 -0.00003 0.00005 -0.00023 -0.00018 1.88641 D1 -0.78088 0.00000 0.00017 -0.00096 -0.00079 -0.78167 D2 1.34922 0.00000 0.00030 -0.00075 -0.00045 1.34877 D3 -2.92040 0.00000 0.00022 -0.00065 -0.00043 -2.92083 D4 1.31742 0.00000 0.00023 -0.00107 -0.00084 1.31659 D5 -2.83566 0.00000 0.00036 -0.00086 -0.00050 -2.83616 D6 -0.82210 0.00000 0.00029 -0.00076 -0.00047 -0.82257 D7 -2.92651 -0.00001 0.00025 -0.00104 -0.00079 -2.92730 D8 -0.79641 0.00000 0.00038 -0.00083 -0.00045 -0.79686 D9 1.21715 0.00000 0.00030 -0.00073 -0.00042 1.21673 D10 1.05399 0.00000 -0.00039 0.00031 -0.00008 1.05391 D11 -3.09030 0.00001 -0.00041 0.00047 0.00005 -3.09025 D12 -1.04368 -0.00001 -0.00043 0.00026 -0.00017 -1.04385 D13 -1.04611 0.00000 -0.00044 0.00044 0.00000 -1.04611 D14 1.09279 0.00001 -0.00047 0.00060 0.00013 1.09292 D15 3.13941 0.00000 -0.00049 0.00039 -0.00010 3.13931 D16 -3.09099 0.00001 -0.00042 0.00049 0.00007 -3.09092 D17 -0.95209 0.00001 -0.00045 0.00065 0.00020 -0.95188 D18 1.09454 0.00000 -0.00046 0.00044 -0.00003 1.09451 D19 0.25215 0.00001 -0.00012 0.00085 0.00073 0.25287 D20 -2.89677 0.00001 0.00002 0.00130 0.00132 -2.89544 D21 -1.88735 0.00001 -0.00024 0.00065 0.00041 -1.88695 D22 1.24692 0.00001 -0.00010 0.00110 0.00100 1.24792 D23 2.39775 -0.00002 -0.00013 0.00030 0.00017 2.39791 D24 -0.75116 -0.00001 0.00002 0.00074 0.00076 -0.75040 D25 0.02016 -0.00001 0.00027 0.00004 0.00032 0.02048 D26 -3.12500 0.00000 0.00016 0.00059 0.00075 -3.12426 D27 -3.11367 -0.00001 0.00012 -0.00043 -0.00031 -3.11398 D28 0.02435 0.00000 0.00001 0.00011 0.00011 0.02447 D29 -1.00579 -0.00001 0.00034 0.00105 0.00139 -1.00440 D30 1.05872 0.00002 0.00023 0.00137 0.00161 1.06033 D31 -3.11280 0.00001 0.00028 0.00130 0.00158 -3.11122 D32 2.12844 0.00000 0.00049 0.00150 0.00199 2.13042 D33 -2.09023 0.00002 0.00038 0.00182 0.00220 -2.08803 D34 0.02142 0.00001 0.00042 0.00175 0.00218 0.02360 D35 0.24782 0.00001 -0.00046 -0.00077 -0.00123 0.24659 D36 -1.88517 -0.00002 -0.00058 -0.00133 -0.00191 -1.88709 D37 2.38975 -0.00002 -0.00048 -0.00139 -0.00187 2.38788 D38 -2.89028 0.00000 -0.00035 -0.00130 -0.00164 -2.89193 D39 1.25991 -0.00002 -0.00047 -0.00186 -0.00233 1.25758 D40 -0.74835 -0.00003 -0.00037 -0.00192 -0.00229 -0.75063 D41 -0.77119 0.00000 0.00050 0.00056 0.00106 -0.77013 D42 -2.91523 0.00000 0.00054 0.00050 0.00104 -2.91419 D43 1.32455 0.00000 0.00054 0.00051 0.00106 1.32560 D44 1.35868 0.00000 0.00065 0.00093 0.00158 1.36026 D45 -0.78536 0.00000 0.00069 0.00087 0.00156 -0.78380 D46 -2.82877 0.00000 0.00069 0.00089 0.00158 -2.82719 D47 -2.90790 0.00001 0.00052 0.00101 0.00153 -2.90636 D48 1.23125 0.00001 0.00057 0.00095 0.00152 1.23277 D49 -0.81216 0.00001 0.00057 0.00097 0.00153 -0.81063 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-2.463583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010859 0.012431 0.002263 2 6 0 -0.001133 0.002955 1.538221 3 6 0 1.397535 0.007938 2.123452 4 6 0 2.470624 0.304675 1.377395 5 6 0 2.419771 0.683561 -0.082940 6 6 0 0.996267 1.031350 -0.543700 7 1 0 0.951127 1.074346 -1.638884 8 1 0 0.730170 2.032207 -0.175602 9 1 0 2.818350 -0.144231 -0.692060 10 1 0 3.094700 1.531105 -0.267839 11 1 0 3.457652 0.278787 1.840458 12 6 0 1.505927 -0.330168 3.588241 13 1 0 0.901783 0.355806 4.199370 14 1 0 1.127314 -1.341667 3.793163 15 1 0 2.540251 -0.276049 3.943241 16 1 0 -0.554253 0.875340 1.923319 17 1 0 -0.549778 -0.873994 1.911987 18 1 0 0.253991 -0.988058 -0.367819 19 1 0 -1.021352 0.227618 -0.366575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536018 0.000000 3 C 2.546181 1.516177 0.000000 4 C 2.852044 2.495292 1.340214 0.000000 5 C 2.523022 2.992017 2.523806 1.509543 0.000000 6 C 1.533158 2.527212 2.884803 2.528318 1.536105 7 H 2.178634 3.485495 3.935947 3.463987 2.174991 8 H 2.158762 2.754970 3.135074 2.902645 2.163835 9 H 2.917371 3.597958 3.157369 2.145944 1.102331 10 H 3.467538 3.896316 3.304342 2.144854 1.099112 11 H 3.934524 3.482905 2.097028 1.090560 2.222724 12 C 3.908613 2.566083 1.507207 2.494295 3.916674 13 H 4.308890 2.832221 2.162457 3.229151 4.555205 14 H 4.183294 2.857650 2.163883 3.217275 4.560282 15 H 4.703476 3.510071 2.167505 2.631663 4.140712 16 H 2.174936 1.102406 2.145208 3.126272 3.592586 17 H 2.173299 1.099886 2.148150 3.286012 3.901785 18 H 1.099129 2.163373 2.916527 3.103287 2.750649 19 H 1.097015 2.172457 3.478435 3.904006 3.482766 6 7 8 9 10 6 C 0.000000 7 H 1.096957 0.000000 8 H 1.099098 1.762813 0.000000 9 H 2.173474 2.422381 3.060083 0.000000 10 H 2.174689 2.585207 2.418804 1.750166 0.000000 11 H 3.508415 4.361353 3.818133 2.645997 2.478902 12 C 4.380231 5.440891 4.511001 4.480849 4.567044 13 H 4.791868 5.882511 4.688299 5.277249 5.113333 14 H 4.945378 5.947714 5.224160 4.940717 5.349314 15 H 4.921973 5.958942 5.056610 4.645506 4.615887 16 H 2.917985 3.872346 2.719109 4.387959 4.306514 17 H 3.471453 4.319424 3.800302 4.319479 4.880405 18 H 2.158684 2.520936 3.063608 2.719028 3.798132 19 H 2.179024 2.495274 2.522071 3.871373 4.318647 11 12 13 14 15 11 H 0.000000 12 C 2.689759 0.000000 13 H 3.478917 1.099559 0.000000 14 H 3.445200 1.099304 1.759910 0.000000 15 H 2.360330 1.094889 1.774661 1.776078 0.000000 16 H 4.056862 2.910250 2.751429 3.352478 3.870625 17 H 4.170553 2.707673 2.975157 2.563236 3.745905 18 H 4.092045 4.201258 4.804666 4.266322 4.931447 19 H 4.993505 4.726398 4.956081 4.937899 5.613663 16 17 18 19 16 H 0.000000 17 H 1.749376 0.000000 18 H 3.061834 2.420035 0.000000 19 H 2.425147 2.574447 1.761923 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.156675 -1.215116 -0.309507 2 6 0 0.327578 -1.268369 0.082296 3 6 0 1.011195 0.082739 0.005053 4 6 0 0.309947 1.220975 -0.088980 5 6 0 -1.197508 1.299108 -0.103003 6 6 0 -1.851651 -0.016139 0.346265 7 1 0 -2.922342 -0.008987 0.107764 8 1 0 -1.770468 -0.107099 1.438580 9 1 0 -1.543045 1.561727 -1.116298 10 1 0 -1.530017 2.125854 0.540407 11 1 0 0.848018 2.167017 -0.158312 12 6 0 2.517684 0.068467 0.049316 13 1 0 2.882980 -0.422299 0.962956 14 1 0 2.936129 -0.498401 -0.794505 15 1 0 2.935583 1.080034 0.019742 16 1 0 0.432608 -1.665596 1.105271 17 1 0 0.860455 -1.984049 -0.560818 18 1 0 -1.239969 -1.125234 -1.401783 19 1 0 -1.653352 -2.152960 -0.031650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4699902 2.2449530 1.6054500 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5674303965 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000027 -0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=36327754. 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(RB3LYP) = -273.967994279 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0103 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 -0.000017027 0.000015814 0.000008588 2 6 -0.000017167 -0.000000147 0.000031699 3 6 0.000009941 -0.000002596 -0.000012204 4 6 -0.000004266 -0.000009896 0.000006626 5 6 0.000005653 -0.000005016 -0.000021569 6 6 0.000006426 -0.000014113 -0.000010673 7 1 -0.000003387 0.000010371 -0.000001254 8 1 0.000002003 0.000002195 0.000000987 9 1 -0.000003101 0.000002371 0.000013956 10 1 -0.000007496 0.000008448 -0.000004719 11 1 0.000001520 -0.000007824 -0.000007484 12 6 -0.000024421 -0.000000783 0.000002764 13 1 0.000011777 0.000004188 -0.000004851 14 1 0.000021138 0.000001345 -0.000005087 15 1 0.000010739 0.000000963 0.000008334 16 1 0.000012104 0.000005901 -0.000013236 17 1 -0.000000700 0.000006529 0.000002763 18 1 -0.000000326 -0.000006645 0.000005907 19 1 -0.000003410 -0.000011106 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031699 RMS 0.000010157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015920 RMS 0.000004909 Search for a local minimum. Step number 5 out of a maximum of 114 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 5 DE= -3.03D-07 DEPred=-2.46D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00284 0.00546 0.00609 0.01087 0.01230 Eigenvalues --- 0.01643 0.02921 0.03062 0.04069 0.04568 Eigenvalues --- 0.04909 0.05192 0.05718 0.06082 0.07008 Eigenvalues --- 0.07098 0.07518 0.08016 0.08136 0.09352 Eigenvalues --- 0.09504 0.09548 0.12005 0.12221 0.15813 Eigenvalues --- 0.15984 0.16055 0.16196 0.18716 0.19227 Eigenvalues --- 0.23199 0.24988 0.28131 0.28289 0.28613 Eigenvalues --- 0.30681 0.31363 0.31562 0.31869 0.31916 Eigenvalues --- 0.31920 0.31927 0.32017 0.32041 0.32151 Eigenvalues --- 0.32192 0.32635 0.32774 0.33482 0.33656 Eigenvalues --- 0.55023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.31209758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42795 -0.42276 -0.01917 0.01398 Iteration 1 RMS(Cart)= 0.00072995 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90265 0.00001 -0.00008 0.00004 -0.00004 2.90261 R2 2.89725 0.00002 0.00001 0.00004 0.00005 2.89730 R3 2.07705 0.00001 -0.00003 0.00005 0.00002 2.07707 R4 2.07306 0.00000 0.00003 -0.00003 0.00000 2.07306 R5 2.86516 0.00001 -0.00007 0.00005 -0.00002 2.86513 R6 2.08325 -0.00001 -0.00002 -0.00001 -0.00003 2.08321 R7 2.07848 0.00000 0.00003 -0.00003 0.00000 2.07848 R8 2.53264 -0.00001 0.00005 -0.00004 0.00000 2.53264 R9 2.84821 0.00000 0.00003 -0.00004 0.00000 2.84820 R10 2.85262 0.00000 -0.00004 0.00003 -0.00001 2.85261 R11 2.06086 0.00000 -0.00002 0.00001 0.00000 2.06086 R12 2.90282 0.00000 -0.00003 0.00005 0.00002 2.90284 R13 2.08310 -0.00001 -0.00001 -0.00004 -0.00005 2.08305 R14 2.07702 0.00001 0.00006 -0.00002 0.00004 2.07706 R15 2.07295 0.00000 0.00001 -0.00001 0.00000 2.07295 R16 2.07700 0.00000 -0.00003 0.00004 0.00001 2.07700 R17 2.07786 -0.00001 -0.00004 0.00001 -0.00003 2.07783 R18 2.07738 -0.00001 0.00001 -0.00003 -0.00002 2.07737 R19 2.06904 0.00001 -0.00004 0.00006 0.00003 2.06907 A1 1.93481 0.00000 -0.00002 -0.00008 -0.00010 1.93471 A2 1.90662 0.00000 -0.00006 -0.00002 -0.00008 1.90654 A3 1.92117 0.00000 0.00011 0.00001 0.00012 1.92129 A4 1.90367 0.00000 -0.00005 0.00008 0.00003 1.90370 A5 1.93370 0.00000 0.00004 0.00002 0.00006 1.93376 A6 1.86221 0.00000 -0.00003 0.00000 -0.00003 1.86217 A7 1.97338 0.00000 -0.00005 -0.00014 -0.00019 1.97319 A8 1.91905 -0.00001 0.00003 -0.00008 -0.00005 1.91900 A9 1.91938 0.00000 -0.00016 0.00015 0.00000 1.91938 A10 1.90225 0.00000 0.00007 0.00003 0.00009 1.90234 A11 1.90881 0.00000 0.00001 0.00005 0.00007 1.90887 A12 1.83585 0.00000 0.00011 0.00000 0.00011 1.83596 A13 2.12291 0.00000 -0.00005 0.00001 -0.00004 2.12287 A14 2.02721 0.00000 0.00002 0.00001 0.00003 2.02725 A15 2.13304 0.00000 0.00002 -0.00002 0.00000 2.13305 A16 2.17380 0.00000 0.00006 0.00002 0.00009 2.17389 A17 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A18 2.03445 0.00000 -0.00007 -0.00001 -0.00008 2.03437 A19 1.95867 0.00000 0.00002 0.00007 0.00009 1.95876 A20 1.91123 -0.00001 0.00005 -0.00016 -0.00011 1.91112 A21 1.91304 0.00000 -0.00003 0.00003 -0.00001 1.91303 A22 1.91702 0.00001 0.00012 0.00004 0.00016 1.91718 A23 1.92198 -0.00001 -0.00019 0.00002 -0.00017 1.92181 A24 1.83804 0.00000 0.00004 -0.00001 0.00003 1.83808 A25 1.92993 0.00000 0.00006 0.00003 0.00009 1.93001 A26 1.93322 0.00001 0.00003 0.00008 0.00011 1.93334 A27 1.90380 0.00000 -0.00009 0.00000 -0.00009 1.90372 A28 1.92461 0.00000 0.00007 -0.00001 0.00006 1.92467 A29 1.90718 0.00000 -0.00004 -0.00005 -0.00009 1.90709 A30 1.86368 0.00000 -0.00004 -0.00005 -0.00009 1.86359 A31 1.93980 0.00000 -0.00005 0.00003 -0.00002 1.93979 A32 1.94207 0.00000 0.00010 -0.00011 -0.00001 1.94207 A33 1.95191 0.00001 0.00005 0.00001 0.00005 1.95197 A34 1.85583 0.00001 0.00011 0.00004 0.00015 1.85598 A35 1.88389 0.00000 -0.00009 0.00004 -0.00005 1.88384 A36 1.88641 -0.00001 -0.00012 0.00000 -0.00012 1.88629 D1 -0.78167 0.00000 -0.00036 -0.00058 -0.00094 -0.78261 D2 1.34877 0.00000 -0.00029 -0.00070 -0.00099 1.34778 D3 -2.92083 0.00000 -0.00022 -0.00066 -0.00089 -2.92172 D4 1.31659 0.00000 -0.00047 -0.00055 -0.00101 1.31557 D5 -2.83616 0.00000 -0.00039 -0.00067 -0.00106 -2.83722 D6 -0.82257 0.00000 -0.00033 -0.00063 -0.00096 -0.82353 D7 -2.92730 0.00000 -0.00048 -0.00056 -0.00103 -2.92833 D8 -0.79686 -0.00001 -0.00040 -0.00068 -0.00108 -0.79795 D9 1.21673 0.00000 -0.00034 -0.00064 -0.00098 1.21575 D10 1.05391 0.00000 0.00000 0.00009 0.00009 1.05399 D11 -3.09025 0.00000 0.00014 0.00015 0.00029 -3.08995 D12 -1.04385 0.00000 0.00006 0.00014 0.00020 -1.04365 D13 -1.04611 0.00000 0.00011 0.00011 0.00023 -1.04589 D14 1.09292 0.00000 0.00026 0.00018 0.00043 1.09335 D15 3.13931 0.00000 0.00017 0.00017 0.00034 3.13965 D16 -3.09092 0.00000 0.00015 0.00006 0.00021 -3.09070 D17 -0.95188 0.00000 0.00030 0.00012 0.00042 -0.95146 D18 1.09451 0.00000 0.00021 0.00011 0.00033 1.09484 D19 0.25287 0.00000 0.00038 0.00054 0.00091 0.25379 D20 -2.89544 0.00000 0.00053 0.00041 0.00093 -2.89451 D21 -1.88695 0.00001 0.00032 0.00071 0.00104 -1.88591 D22 1.24792 0.00001 0.00047 0.00059 0.00106 1.24898 D23 2.39791 0.00000 0.00015 0.00067 0.00082 2.39874 D24 -0.75040 0.00000 0.00030 0.00055 0.00084 -0.74956 D25 0.02048 0.00000 0.00002 0.00007 0.00009 0.02056 D26 -3.12426 0.00000 0.00031 -0.00018 0.00013 -3.12413 D27 -3.11398 0.00000 -0.00013 0.00020 0.00007 -3.11391 D28 0.02447 0.00000 0.00015 -0.00005 0.00011 0.02458 D29 -1.00440 0.00000 0.00056 0.00074 0.00129 -1.00311 D30 1.06033 0.00001 0.00072 0.00074 0.00146 1.06179 D31 -3.11122 0.00000 0.00068 0.00066 0.00134 -3.10988 D32 2.13042 0.00000 0.00070 0.00061 0.00131 2.13174 D33 -2.08803 0.00001 0.00087 0.00061 0.00148 -2.08655 D34 0.02360 0.00000 0.00082 0.00053 0.00136 0.02496 D35 0.24659 0.00000 -0.00042 -0.00058 -0.00100 0.24559 D36 -1.88709 -0.00001 -0.00062 -0.00057 -0.00119 -1.88828 D37 2.38788 -0.00001 -0.00068 -0.00049 -0.00117 2.38671 D38 -2.89193 0.00000 -0.00070 -0.00034 -0.00105 -2.89297 D39 1.25758 0.00000 -0.00091 -0.00033 -0.00123 1.25635 D40 -0.75063 -0.00001 -0.00096 -0.00025 -0.00121 -0.75184 D41 -0.77013 0.00001 0.00040 0.00048 0.00088 -0.76925 D42 -2.91419 0.00000 0.00028 0.00036 0.00064 -2.91355 D43 1.32560 0.00000 0.00031 0.00046 0.00077 1.32637 D44 1.36026 0.00000 0.00056 0.00035 0.00091 1.36117 D45 -0.78380 -0.00001 0.00043 0.00024 0.00067 -0.78313 D46 -2.82719 0.00000 0.00047 0.00033 0.00080 -2.82639 D47 -2.90636 0.00000 0.00057 0.00038 0.00095 -2.90541 D48 1.23277 0.00000 0.00045 0.00026 0.00071 1.23348 D49 -0.81063 0.00000 0.00048 0.00036 0.00084 -0.80979 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-7.165611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010851 0.012257 0.002449 2 6 0 -0.001258 0.003705 1.538393 3 6 0 1.397466 0.007966 2.123461 4 6 0 2.470566 0.304437 1.377311 5 6 0 2.419771 0.683799 -0.082897 6 6 0 0.996207 1.031072 -0.543904 7 1 0 0.951111 1.073782 -1.639101 8 1 0 0.729929 2.032018 -0.176165 9 1 0 2.819049 -0.143556 -0.692104 10 1 0 3.094202 1.531863 -0.267357 11 1 0 3.457660 0.277917 1.840199 12 6 0 1.505937 -0.330549 3.588148 13 1 0 0.901123 0.354698 4.199400 14 1 0 1.128319 -1.342498 3.792636 15 1 0 2.540155 -0.275638 3.943384 16 1 0 -0.553696 0.876779 1.922861 17 1 0 -0.550564 -0.872624 1.912640 18 1 0 0.254284 -0.988427 -0.366930 19 1 0 -1.021324 0.226951 -0.366731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535998 0.000000 3 C 2.545991 1.516164 0.000000 4 C 2.851850 2.495256 1.340216 0.000000 5 C 2.523128 2.992072 2.523861 1.509538 0.000000 6 C 1.533184 2.527129 2.884890 2.528399 1.536118 7 H 2.178737 3.485476 3.935997 3.464012 2.175044 8 H 2.158724 2.754705 3.135390 2.903040 2.163783 9 H 2.918051 3.598741 3.157731 2.145837 1.102303 10 H 3.467471 3.895880 3.304117 2.144862 1.099135 11 H 3.934268 3.482871 2.097024 1.090560 2.222668 12 C 3.908376 2.566098 1.507205 2.494297 3.916704 13 H 4.308521 2.831686 2.162429 3.229530 4.555510 14 H 4.183131 2.858289 2.163870 3.216802 4.559987 15 H 4.703348 3.510099 2.167553 2.631740 4.140767 16 H 2.174870 1.102389 2.145253 3.125918 3.591909 17 H 2.173277 1.099886 2.148186 3.286225 3.902244 18 H 1.099140 2.163304 2.915770 3.102545 2.750699 19 H 1.097016 2.172527 3.478442 3.903971 3.482873 6 7 8 9 10 6 C 0.000000 7 H 1.096957 0.000000 8 H 1.099103 1.762759 0.000000 9 H 2.173584 2.422377 3.060022 0.000000 10 H 2.174593 2.585413 2.418317 1.750185 0.000000 11 H 3.508552 4.361389 3.818783 2.645377 2.479168 12 C 4.380376 5.440966 4.511537 4.481048 4.566847 13 H 4.792228 5.882828 4.689166 5.277642 5.113436 14 H 4.945388 5.947569 5.224696 4.940539 5.348850 15 H 4.922094 5.959038 5.056963 4.645748 4.615665 16 H 2.917350 3.871799 2.718121 4.387999 4.305038 17 H 3.471479 4.319536 3.799962 4.320940 4.880396 18 H 2.158738 2.521249 3.063612 2.719847 3.798278 19 H 2.179090 2.495305 2.522195 3.871900 4.318591 11 12 13 14 15 11 H 0.000000 12 C 2.689755 0.000000 13 H 3.479598 1.099542 0.000000 14 H 3.444355 1.099295 1.759986 0.000000 15 H 2.360429 1.094904 1.774625 1.776006 0.000000 16 H 4.056654 2.910827 2.751671 3.354165 3.870722 17 H 4.170713 2.707465 2.973715 2.563945 3.746045 18 H 4.091046 4.200248 4.803515 4.265125 4.930728 19 H 4.993439 4.726407 4.955973 4.938063 5.613717 16 17 18 19 16 H 0.000000 17 H 1.749436 0.000000 18 H 3.061857 2.420254 0.000000 19 H 2.425527 2.574144 1.761909 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.156391 -1.215113 -0.309884 2 6 0 0.327584 -1.268334 0.082895 3 6 0 1.011186 0.082739 0.005167 4 6 0 0.309881 1.220931 -0.089008 5 6 0 -1.197568 1.299152 -0.102634 6 6 0 -1.851804 -0.016333 0.345844 7 1 0 -2.922419 -0.009190 0.106997 8 1 0 -1.771068 -0.107608 1.438171 9 1 0 -1.543187 1.562688 -1.115634 10 1 0 -1.529894 2.125376 0.541579 11 1 0 0.847918 2.166956 -0.158818 12 6 0 2.517684 0.068519 0.049089 13 1 0 2.883185 -0.423174 0.962127 14 1 0 2.935979 -0.497292 -0.795504 15 1 0 2.935568 1.080138 0.020531 16 1 0 0.431844 -1.664895 1.106188 17 1 0 0.860776 -1.984448 -0.559473 18 1 0 -1.238873 -1.124846 -1.402201 19 1 0 -1.653257 -2.153075 -0.032766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4700531 2.2449598 1.6054595 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5680849214 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000026 -0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=36327754. 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(RB3LYP) = -273.967994358 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0103 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 -0.000001880 0.000006403 -0.000008966 2 6 -0.000016968 -0.000015114 0.000008023 3 6 0.000021740 0.000009825 -0.000004190 4 6 -0.000005687 -0.000000269 0.000012119 5 6 0.000002561 0.000006630 -0.000017304 6 6 -0.000008966 -0.000007817 0.000002684 7 1 -0.000000426 -0.000000420 0.000000229 8 1 -0.000001947 0.000000961 0.000000915 9 1 -0.000004489 -0.000005925 -0.000002878 10 1 -0.000002411 -0.000008845 -0.000001462 11 1 0.000001857 -0.000000317 -0.000003946 12 6 0.000003823 -0.000005175 0.000003305 13 1 0.000003055 0.000001421 0.000000360 14 1 0.000001550 0.000001425 0.000000628 15 1 0.000006903 0.000001685 -0.000002728 16 1 0.000004796 0.000007584 -0.000002385 17 1 0.000001187 0.000010009 0.000007171 18 1 -0.000001767 -0.000001622 0.000003301 19 1 -0.000002932 -0.000000438 0.000005122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021740 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012816 RMS 0.000002617 Search for a local minimum. Step number 6 out of a maximum of 114 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 5 6 DE= -7.91D-08 DEPred=-7.17D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.36D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00242 0.00478 0.00605 0.01078 0.01264 Eigenvalues --- 0.01716 0.02937 0.03075 0.04070 0.04556 Eigenvalues --- 0.04912 0.05177 0.05719 0.06090 0.07005 Eigenvalues --- 0.07183 0.07555 0.08016 0.08111 0.09314 Eigenvalues --- 0.09507 0.09638 0.12144 0.12219 0.15887 Eigenvalues --- 0.15979 0.16059 0.16326 0.18746 0.19235 Eigenvalues --- 0.23172 0.25017 0.28235 0.28328 0.28661 Eigenvalues --- 0.30661 0.31375 0.31705 0.31888 0.31917 Eigenvalues --- 0.31921 0.31999 0.32040 0.32090 0.32170 Eigenvalues --- 0.32231 0.32384 0.32812 0.33489 0.34054 Eigenvalues --- 0.55261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.35096910D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19412 -0.20309 -0.00737 0.01676 -0.00040 Iteration 1 RMS(Cart)= 0.00025177 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90261 0.00001 0.00000 0.00002 0.00001 2.90263 R2 2.89730 0.00000 0.00001 -0.00001 -0.00001 2.89729 R3 2.07707 0.00000 0.00001 0.00000 0.00001 2.07708 R4 2.07306 0.00000 -0.00001 0.00001 0.00000 2.07306 R5 2.86513 0.00001 0.00000 0.00004 0.00004 2.86517 R6 2.08321 0.00000 -0.00001 0.00001 0.00000 2.08321 R7 2.07848 -0.00001 -0.00001 -0.00001 -0.00002 2.07847 R8 2.53264 -0.00001 -0.00001 -0.00001 -0.00001 2.53263 R9 2.84820 0.00000 0.00000 0.00001 0.00002 2.84822 R10 2.85261 0.00001 0.00001 0.00002 0.00003 2.85265 R11 2.06086 0.00000 -0.00001 0.00001 0.00000 2.06086 R12 2.90284 0.00000 0.00001 0.00000 0.00001 2.90285 R13 2.08305 0.00000 -0.00001 0.00002 0.00000 2.08305 R14 2.07706 -0.00001 -0.00001 -0.00001 -0.00001 2.07705 R15 2.07295 0.00000 -0.00001 0.00001 0.00000 2.07295 R16 2.07700 0.00000 0.00001 0.00000 0.00001 2.07701 R17 2.07783 0.00000 -0.00001 0.00001 0.00000 2.07783 R18 2.07737 0.00000 -0.00001 0.00002 0.00000 2.07737 R19 2.06907 0.00000 0.00001 0.00000 0.00001 2.06908 A1 1.93471 0.00000 -0.00005 -0.00002 -0.00006 1.93465 A2 1.90654 0.00000 -0.00001 0.00000 -0.00001 1.90653 A3 1.92129 0.00000 0.00003 -0.00001 0.00002 1.92131 A4 1.90370 0.00000 0.00001 0.00000 0.00001 1.90371 A5 1.93376 0.00000 0.00003 0.00000 0.00003 1.93380 A6 1.86217 0.00000 -0.00001 0.00002 0.00001 1.86219 A7 1.97319 0.00000 -0.00005 -0.00001 -0.00006 1.97313 A8 1.91900 0.00000 -0.00002 -0.00005 -0.00007 1.91893 A9 1.91938 0.00000 0.00000 0.00007 0.00007 1.91945 A10 1.90234 0.00000 0.00001 -0.00003 -0.00002 1.90232 A11 1.90887 0.00000 0.00003 0.00002 0.00004 1.90892 A12 1.83596 0.00000 0.00004 0.00000 0.00004 1.83600 A13 2.12287 0.00000 0.00000 -0.00001 -0.00001 2.12286 A14 2.02725 0.00000 0.00000 -0.00001 -0.00001 2.02724 A15 2.13305 0.00000 0.00000 0.00002 0.00002 2.13307 A16 2.17389 0.00000 0.00000 0.00001 0.00001 2.17390 A17 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 A18 2.03437 0.00000 0.00000 -0.00001 -0.00001 2.03436 A19 1.95876 0.00000 0.00000 0.00001 0.00000 1.95876 A20 1.91112 0.00000 -0.00004 0.00001 -0.00003 1.91109 A21 1.91303 0.00000 0.00001 -0.00002 -0.00001 1.91302 A22 1.91718 0.00000 0.00003 -0.00002 0.00000 1.91719 A23 1.92181 0.00000 -0.00002 0.00004 0.00002 1.92182 A24 1.83808 0.00000 0.00002 -0.00001 0.00002 1.83809 A25 1.93001 0.00000 -0.00001 0.00002 0.00001 1.93002 A26 1.93334 0.00000 0.00003 0.00002 0.00005 1.93339 A27 1.90372 0.00000 -0.00001 -0.00002 -0.00003 1.90369 A28 1.92467 0.00000 0.00002 -0.00004 -0.00002 1.92464 A29 1.90709 0.00000 -0.00001 0.00001 0.00000 1.90708 A30 1.86359 0.00000 -0.00002 0.00001 -0.00001 1.86358 A31 1.93979 0.00000 -0.00001 0.00001 0.00000 1.93978 A32 1.94207 0.00000 0.00000 -0.00001 -0.00001 1.94206 A33 1.95197 0.00000 0.00001 -0.00001 0.00000 1.95197 A34 1.85598 0.00000 0.00004 -0.00004 0.00001 1.85599 A35 1.88384 0.00000 -0.00002 0.00002 0.00001 1.88385 A36 1.88629 0.00000 -0.00003 0.00002 -0.00001 1.88628 D1 -0.78261 0.00000 -0.00021 -0.00008 -0.00029 -0.78290 D2 1.34778 0.00000 -0.00025 -0.00016 -0.00041 1.34737 D3 -2.92172 0.00000 -0.00022 -0.00015 -0.00036 -2.92208 D4 1.31557 0.00000 -0.00023 -0.00009 -0.00032 1.31525 D5 -2.83722 0.00000 -0.00027 -0.00017 -0.00044 -2.83766 D6 -0.82353 0.00000 -0.00024 -0.00016 -0.00040 -0.82393 D7 -2.92833 0.00000 -0.00024 -0.00006 -0.00031 -2.92864 D8 -0.79795 0.00000 -0.00028 -0.00014 -0.00042 -0.79837 D9 1.21575 0.00000 -0.00024 -0.00013 -0.00038 1.21537 D10 1.05399 0.00000 0.00010 0.00000 0.00010 1.05409 D11 -3.08995 0.00000 0.00014 -0.00003 0.00012 -3.08984 D12 -1.04365 0.00000 0.00013 -0.00001 0.00012 -1.04354 D13 -1.04589 0.00000 0.00014 0.00001 0.00015 -1.04574 D14 1.09335 0.00000 0.00018 -0.00002 0.00016 1.09351 D15 3.13965 0.00000 0.00016 0.00000 0.00016 3.13981 D16 -3.09070 0.00000 0.00013 -0.00002 0.00011 -3.09060 D17 -0.95146 0.00000 0.00017 -0.00005 0.00012 -0.95134 D18 1.09484 0.00000 0.00015 -0.00003 0.00012 1.09496 D19 0.25379 0.00000 0.00019 0.00013 0.00033 0.25411 D20 -2.89451 0.00000 0.00017 0.00033 0.00049 -2.89402 D21 -1.88591 0.00000 0.00024 0.00023 0.00047 -1.88544 D22 1.24898 0.00001 0.00022 0.00042 0.00063 1.24961 D23 2.39874 0.00000 0.00018 0.00023 0.00041 2.39915 D24 -0.74956 0.00001 0.00015 0.00042 0.00058 -0.74899 D25 0.02056 0.00000 -0.00004 -0.00009 -0.00014 0.02043 D26 -3.12413 0.00000 -0.00002 0.00006 0.00004 -3.12409 D27 -3.11391 0.00000 -0.00001 -0.00030 -0.00031 -3.11422 D28 0.02458 0.00000 0.00001 -0.00014 -0.00013 0.02445 D29 -1.00311 0.00000 0.00016 0.00005 0.00021 -1.00289 D30 1.06179 0.00000 0.00021 0.00000 0.00022 1.06201 D31 -3.10988 0.00000 0.00018 0.00002 0.00020 -3.10968 D32 2.13174 0.00000 0.00013 0.00024 0.00038 2.13211 D33 -2.08655 0.00000 0.00018 0.00020 0.00038 -2.08617 D34 0.02496 0.00000 0.00015 0.00021 0.00037 0.02533 D35 0.24559 0.00000 -0.00009 0.00000 -0.00009 0.24550 D36 -1.88828 0.00000 -0.00009 0.00002 -0.00008 -1.88836 D37 2.38671 0.00000 -0.00011 0.00003 -0.00008 2.38664 D38 -2.89297 0.00000 -0.00011 -0.00016 -0.00027 -2.89324 D39 1.25635 0.00000 -0.00012 -0.00014 -0.00025 1.25609 D40 -0.75184 0.00000 -0.00013 -0.00012 -0.00025 -0.75209 D41 -0.76925 0.00000 0.00005 0.00004 0.00009 -0.76916 D42 -2.91355 0.00000 0.00000 0.00004 0.00004 -2.91351 D43 1.32637 0.00000 0.00002 0.00004 0.00006 1.32644 D44 1.36117 0.00000 0.00002 0.00004 0.00006 1.36123 D45 -0.78313 0.00000 -0.00003 0.00003 0.00001 -0.78312 D46 -2.82639 0.00000 0.00000 0.00004 0.00003 -2.82636 D47 -2.90541 0.00000 0.00006 0.00004 0.00009 -2.90532 D48 1.23348 0.00000 0.00001 0.00003 0.00004 1.23352 D49 -0.80979 0.00000 0.00003 0.00003 0.00007 -0.80972 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-8.785793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5332 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,19) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5162 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3402 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5072 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5095 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0991 -DE/DX = 0.0 ! ! R15 R(6,7) 1.097 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0991 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0993 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8509 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2369 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.0819 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0738 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.7966 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.6947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0553 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.9504 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.9722 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.9961 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.3704 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.1928 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.6316 -DE/DX = 0.0 ! ! A14 A(2,3,12) 116.1526 -DE/DX = 0.0 ! ! A15 A(4,3,12) 122.2146 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.5548 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.8841 -DE/DX = 0.0 ! ! A18 A(5,4,11) 116.5608 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.2286 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.4991 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.6087 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.8466 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.1113 -DE/DX = 0.0 ! ! A24 A(9,5,10) 105.3141 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.5816 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.772 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.0749 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.2752 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.268 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7757 -DE/DX = 0.0 ! ! A31 A(3,12,13) 111.1416 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.2722 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.8395 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.3398 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.936 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.8402 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 77.2219 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -167.402 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 75.3769 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -162.5609 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -47.1849 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -167.7811 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -45.7189 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 69.6572 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 60.3893 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.0413 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -59.797 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -59.925 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 62.6445 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 179.8888 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) -177.0843 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -54.5148 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 62.7295 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 14.5409 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -165.8433 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) -108.0545 -DE/DX = 0.0 ! ! D22 D(16,2,3,12) 71.5613 -DE/DX = 0.0 ! ! D23 D(17,2,3,4) 137.4374 -DE/DX = 0.0 ! ! D24 D(17,2,3,12) -42.9468 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.1782 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) -178.9994 -DE/DX = 0.0 ! ! D27 D(12,3,4,5) -178.4141 -DE/DX = 0.0 ! ! D28 D(12,3,4,11) 1.4082 -DE/DX = 0.0 ! ! D29 D(2,3,12,13) -57.4738 -DE/DX = 0.0 ! ! D30 D(2,3,12,14) 60.8362 -DE/DX = 0.0 ! ! D31 D(2,3,12,15) -178.1833 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 122.1396 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) -119.5504 -DE/DX = 0.0 ! ! D34 D(4,3,12,15) 1.4301 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 14.0711 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -108.1906 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 136.7487 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -165.755 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 71.9833 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) -43.0774 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -44.0749 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -166.9339 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 75.9956 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 77.9892 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -44.8698 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -161.9403 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) -166.4679 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) 70.6731 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) -46.3974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010851 0.012257 0.002449 2 6 0 -0.001258 0.003705 1.538393 3 6 0 1.397466 0.007966 2.123461 4 6 0 2.470566 0.304437 1.377311 5 6 0 2.419771 0.683799 -0.082897 6 6 0 0.996207 1.031072 -0.543904 7 1 0 0.951111 1.073782 -1.639101 8 1 0 0.729929 2.032018 -0.176165 9 1 0 2.819049 -0.143556 -0.692104 10 1 0 3.094202 1.531863 -0.267357 11 1 0 3.457660 0.277917 1.840199 12 6 0 1.505937 -0.330549 3.588148 13 1 0 0.901123 0.354698 4.199400 14 1 0 1.128319 -1.342498 3.792636 15 1 0 2.540155 -0.275638 3.943384 16 1 0 -0.553696 0.876779 1.922861 17 1 0 -0.550564 -0.872624 1.912640 18 1 0 0.254284 -0.988427 -0.366930 19 1 0 -1.021324 0.226951 -0.366731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535998 0.000000 3 C 2.545991 1.516164 0.000000 4 C 2.851850 2.495256 1.340216 0.000000 5 C 2.523128 2.992072 2.523861 1.509538 0.000000 6 C 1.533184 2.527129 2.884890 2.528399 1.536118 7 H 2.178737 3.485476 3.935997 3.464012 2.175044 8 H 2.158724 2.754705 3.135390 2.903040 2.163783 9 H 2.918051 3.598741 3.157731 2.145837 1.102303 10 H 3.467471 3.895880 3.304117 2.144862 1.099135 11 H 3.934268 3.482871 2.097024 1.090560 2.222668 12 C 3.908376 2.566098 1.507205 2.494297 3.916704 13 H 4.308521 2.831686 2.162429 3.229530 4.555510 14 H 4.183131 2.858289 2.163870 3.216802 4.559987 15 H 4.703348 3.510099 2.167553 2.631740 4.140767 16 H 2.174870 1.102389 2.145253 3.125918 3.591909 17 H 2.173277 1.099886 2.148186 3.286225 3.902244 18 H 1.099140 2.163304 2.915770 3.102545 2.750699 19 H 1.097016 2.172527 3.478442 3.903971 3.482873 6 7 8 9 10 6 C 0.000000 7 H 1.096957 0.000000 8 H 1.099103 1.762759 0.000000 9 H 2.173584 2.422377 3.060022 0.000000 10 H 2.174593 2.585413 2.418317 1.750185 0.000000 11 H 3.508552 4.361389 3.818783 2.645377 2.479168 12 C 4.380376 5.440966 4.511537 4.481048 4.566847 13 H 4.792228 5.882828 4.689166 5.277642 5.113436 14 H 4.945388 5.947569 5.224696 4.940539 5.348850 15 H 4.922094 5.959038 5.056963 4.645748 4.615665 16 H 2.917350 3.871799 2.718121 4.387999 4.305038 17 H 3.471479 4.319536 3.799962 4.320940 4.880396 18 H 2.158738 2.521249 3.063612 2.719847 3.798278 19 H 2.179090 2.495305 2.522195 3.871900 4.318591 11 12 13 14 15 11 H 0.000000 12 C 2.689755 0.000000 13 H 3.479598 1.099542 0.000000 14 H 3.444355 1.099295 1.759986 0.000000 15 H 2.360429 1.094904 1.774625 1.776006 0.000000 16 H 4.056654 2.910827 2.751671 3.354165 3.870722 17 H 4.170713 2.707465 2.973715 2.563945 3.746045 18 H 4.091046 4.200248 4.803515 4.265125 4.930728 19 H 4.993439 4.726407 4.955973 4.938063 5.613717 16 17 18 19 16 H 0.000000 17 H 1.749436 0.000000 18 H 3.061857 2.420254 0.000000 19 H 2.425527 2.574144 1.761909 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.156391 -1.215113 -0.309884 2 6 0 0.327584 -1.268334 0.082895 3 6 0 1.011186 0.082739 0.005167 4 6 0 0.309881 1.220931 -0.089008 5 6 0 -1.197568 1.299152 -0.102634 6 6 0 -1.851804 -0.016333 0.345844 7 1 0 -2.922419 -0.009190 0.106997 8 1 0 -1.771068 -0.107608 1.438171 9 1 0 -1.543187 1.562688 -1.115634 10 1 0 -1.529894 2.125376 0.541579 11 1 0 0.847918 2.166956 -0.158818 12 6 0 2.517684 0.068519 0.049089 13 1 0 2.883185 -0.423174 0.962127 14 1 0 2.935979 -0.497292 -0.795504 15 1 0 2.935568 1.080138 0.020531 16 1 0 0.431844 -1.664895 1.106188 17 1 0 0.860776 -1.984448 -0.559473 18 1 0 -1.238873 -1.124846 -1.402201 19 1 0 -1.653257 -2.153075 -0.032766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4700531 2.2449598 1.6054595 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 Alpha occ. eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 Alpha occ. eigenvalues -- -0.67173 -0.61098 -0.58060 -0.49860 -0.46802 Alpha occ. eigenvalues -- -0.43892 -0.42207 -0.42079 -0.40136 -0.38512 Alpha occ. eigenvalues -- -0.36666 -0.36376 -0.35489 -0.32126 -0.30907 Alpha occ. eigenvalues -- -0.29697 -0.22437 Alpha virt. eigenvalues -- 0.03652 0.09247 0.11780 0.13156 0.13457 Alpha virt. eigenvalues -- 0.15651 0.17048 0.17225 0.17915 0.18664 Alpha virt. eigenvalues -- 0.18785 0.19834 0.20736 0.21791 0.25193 Alpha virt. eigenvalues -- 0.26702 0.27540 0.28070 0.34736 0.44720 Alpha virt. eigenvalues -- 0.51200 0.52959 0.53252 0.55146 0.56482 Alpha virt. eigenvalues -- 0.57351 0.58913 0.62210 0.64034 0.65796 Alpha virt. eigenvalues -- 0.67839 0.70669 0.72065 0.73712 0.75350 Alpha virt. eigenvalues -- 0.78665 0.79531 0.82547 0.84977 0.85482 Alpha virt. eigenvalues -- 0.86555 0.88364 0.90141 0.91026 0.91949 Alpha virt. eigenvalues -- 0.93499 0.94759 0.95142 0.96066 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02901 1.11146 1.17512 1.18560 Alpha virt. eigenvalues -- 1.26974 1.38772 1.43033 1.45250 1.48773 Alpha virt. eigenvalues -- 1.50386 1.63635 1.64351 1.69297 1.75700 Alpha virt. eigenvalues -- 1.82482 1.83863 1.86685 1.89858 1.91788 Alpha virt. eigenvalues -- 1.93871 1.95319 1.96702 1.98309 2.00932 Alpha virt. eigenvalues -- 2.12719 2.14915 2.16226 2.19432 2.23670 Alpha virt. eigenvalues -- 2.27065 2.33803 2.35540 2.38440 2.40111 Alpha virt. eigenvalues -- 2.41249 2.46011 2.50174 2.57377 2.57795 Alpha virt. eigenvalues -- 2.67827 2.70292 2.72458 2.94528 3.05887 Alpha virt. eigenvalues -- 4.11692 4.19708 4.20931 4.31696 4.44418 Alpha virt. eigenvalues -- 4.49041 4.61580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002007 0.360559 -0.027887 -0.014117 -0.039372 0.375820 2 C 0.360559 5.110586 0.377370 -0.043089 -0.031616 -0.037559 3 C -0.027887 0.377370 4.610491 0.727362 -0.023948 -0.013849 4 C -0.014117 -0.043089 0.727362 4.943981 0.355983 -0.039861 5 C -0.039372 -0.031616 -0.023948 0.355983 5.047646 0.375164 6 C 0.375820 -0.037559 -0.013849 -0.039861 0.375164 4.996104 7 H -0.034072 0.004727 0.000470 0.004242 -0.032278 0.368293 8 H -0.044106 -0.003409 0.000175 -0.001563 -0.040110 0.377799 9 H -0.005911 0.001211 -0.004069 -0.034050 0.360011 -0.031759 10 H 0.005564 0.000068 0.001554 -0.033468 0.367743 -0.034524 11 H -0.000237 0.007951 -0.036363 0.350670 -0.057467 0.004603 12 C 0.004609 -0.078185 0.366039 -0.039822 0.007657 -0.000062 13 H 0.000162 -0.000980 -0.033690 -0.000948 -0.000116 -0.000041 14 H -0.000194 -0.001303 -0.030184 -0.000606 -0.000240 0.000048 15 H -0.000167 0.004733 -0.027713 -0.004227 -0.000001 0.000017 16 H -0.030426 0.354496 -0.032759 -0.003212 0.001176 -0.005904 17 H -0.034516 0.365903 -0.039606 0.002102 0.000091 0.005436 18 H 0.377754 -0.039680 -0.002801 0.000628 -0.003857 -0.043322 19 H 0.367315 -0.031304 0.003680 0.000535 0.004657 -0.034028 7 8 9 10 11 12 1 C -0.034072 -0.044106 -0.005911 0.005564 -0.000237 0.004609 2 C 0.004727 -0.003409 0.001211 0.000068 0.007951 -0.078185 3 C 0.000470 0.000175 -0.004069 0.001554 -0.036363 0.366039 4 C 0.004242 -0.001563 -0.034050 -0.033468 0.350670 -0.039822 5 C -0.032278 -0.040110 0.360011 0.367743 -0.057467 0.007657 6 C 0.368293 0.377799 -0.031759 -0.034524 0.004603 -0.000062 7 H 0.610656 -0.037246 -0.005292 -0.000941 -0.000143 0.000005 8 H -0.037246 0.609391 0.005669 -0.006123 -0.000033 -0.000095 9 H -0.005292 0.005669 0.610784 -0.041373 0.001530 -0.000213 10 H -0.000941 -0.006123 -0.041373 0.607874 -0.003246 -0.000144 11 H -0.000143 -0.000033 0.001530 -0.003246 0.631621 -0.015896 12 C 0.000005 -0.000095 -0.000213 -0.000144 -0.015896 5.187828 13 H -0.000001 -0.000010 -0.000007 0.000015 0.000134 0.364381 14 H 0.000000 0.000003 0.000029 -0.000003 0.000283 0.359420 15 H 0.000000 0.000000 -0.000001 -0.000010 0.008224 0.361454 16 H -0.000149 0.003261 -0.000066 0.000097 -0.000227 -0.000220 17 H -0.000137 0.000095 0.000106 -0.000006 -0.000168 -0.003972 18 H -0.003694 0.006039 0.003342 0.000064 -0.000067 -0.000026 19 H -0.003154 -0.003729 -0.000149 -0.000142 0.000012 -0.000144 13 14 15 16 17 18 1 C 0.000162 -0.000194 -0.000167 -0.030426 -0.034516 0.377754 2 C -0.000980 -0.001303 0.004733 0.354496 0.365903 -0.039680 3 C -0.033690 -0.030184 -0.027713 -0.032759 -0.039606 -0.002801 4 C -0.000948 -0.000606 -0.004227 -0.003212 0.002102 0.000628 5 C -0.000116 -0.000240 -0.000001 0.001176 0.000091 -0.003857 6 C -0.000041 0.000048 0.000017 -0.005904 0.005436 -0.043322 7 H -0.000001 0.000000 0.000000 -0.000149 -0.000137 -0.003694 8 H -0.000010 0.000003 0.000000 0.003261 0.000095 0.006039 9 H -0.000007 0.000029 -0.000001 -0.000066 0.000106 0.003342 10 H 0.000015 -0.000003 -0.000010 0.000097 -0.000006 0.000064 11 H 0.000134 0.000283 0.008224 -0.000227 -0.000168 -0.000067 12 C 0.364381 0.359420 0.361454 -0.000220 -0.003972 -0.000026 13 H 0.587307 -0.039005 -0.028542 0.003538 -0.000849 0.000003 14 H -0.039005 0.586405 -0.027792 -0.000548 0.005335 0.000005 15 H -0.028542 -0.027792 0.564266 -0.000160 0.000044 -0.000001 16 H 0.003538 -0.000548 -0.000160 0.612464 -0.041768 0.005597 17 H -0.000849 0.005335 0.000044 -0.041768 0.613726 -0.005737 18 H 0.000003 0.000005 -0.000001 0.005597 -0.005737 0.608507 19 H 0.000007 -0.000008 0.000003 -0.005230 -0.001284 -0.037484 19 1 C 0.367315 2 C -0.031304 3 C 0.003680 4 C 0.000535 5 C 0.004657 6 C -0.034028 7 H -0.003154 8 H -0.003729 9 H -0.000149 10 H -0.000142 11 H 0.000012 12 C -0.000144 13 H 0.000007 14 H -0.000008 15 H 0.000003 16 H -0.005230 17 H -0.001284 18 H -0.037484 19 H 0.611822 Mulliken charges: 1 1 C -0.262784 2 C -0.320482 3 C 0.185729 4 C -0.170540 5 C -0.291126 6 C -0.262376 7 H 0.128712 8 H 0.133990 9 H 0.140208 10 H 0.137000 11 H 0.108817 12 C -0.512615 13 H 0.148643 14 H 0.148357 15 H 0.149874 16 H 0.140039 17 H 0.135205 18 H 0.134726 19 H 0.128624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000567 2 C -0.045238 3 C 0.185729 4 C -0.061724 5 C -0.013918 6 C 0.000325 12 C -0.065741 Electronic spatial extent (au): = 827.9470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= -0.2088 Z= 0.0243 Tot= 0.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9585 YY= -43.8486 ZZ= -45.2631 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3982 YY= 0.5081 ZZ= -0.9064 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2341 YYY= 2.0556 ZZZ= 0.3108 XYY= 0.7271 XXY= 0.2976 XXZ= -0.5121 XZZ= -0.6926 YZZ= -1.5718 YYZ= 0.1814 XYZ= 0.2055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4923 YYYY= -352.5016 ZZZZ= -92.1500 XXXY= 0.8826 XXXZ= 1.1732 YYYX= 3.0532 YYYZ= 0.3157 ZZZX= 1.0420 ZZZY= -0.6890 XXYY= -171.7471 XXZZ= -129.8446 YYZZ= -75.4420 XXYZ= 0.0037 YYXZ= -1.9175 ZZXY= -3.2201 N-N= 3.055680849214D+02 E-N=-1.244179933047D+03 KE= 2.711881582518D+02 B after Tr= -0.001002 -0.003256 -0.000837 Rot= 1.000000 -0.000134 0.000033 -0.000330 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,5,A9,6,D8,0 C,3,B11,4,A10,5,D9,0 H,12,B12,3,A11,4,D10,0 H,12,B13,3,A12,4,D11,0 H,12,B14,3,A13,4,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53599764 B2=1.51616373 B3=1.34021602 B4=1.509538 B5=1.53318371 B6=1.0969573 B7=1.09910294 B8=1.10230277 B9=1.09913457 B10=1.09056002 B11=1.50720493 B12=1.09954206 B13=1.09929524 B14=1.09490388 B15=1.10238876 B16=1.09988617 B17=1.09913968 B18=1.09701556 A1=113.05532342 A2=121.63157064 A3=124.55484823 A4=110.85088305 A5=110.7719884 A6=109.07488729 A7=109.84658118 A8=110.11133121 A9=116.5608064 A10=122.21463951 A11=111.14155706 A12=111.27223126 A13=111.83945238 A14=109.95041022 A15=109.97224611 A16=109.23690088 A17=110.08186462 D1=14.54087094 D2=1.17823161 D3=-44.84024071 D4=-177.04130271 D5=-59.79698387 D6=77.98919001 D7=-166.46794813 D8=-165.75503382 D9=-178.41413425 D10=122.13955029 D11=-119.55043091 D12=1.43008344 D13=77.221936 D14=-167.4020086 D15=75.37689484 D16=-167.78105855 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H12\BESSELMAN\15-Sep-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H12 cyclohexene\\0, 1\C,-0.0110857794,0.0127588748,0.0025945427\C,-0.0014925843,0.00420632 49,1.538538417\C,1.3972317221,0.0084670711,2.1236064594\C,2.4703319003 ,0.3049383104,1.3774564761\C,2.4195364634,0.6843002702,-0.0827521709\C ,0.9959728278,1.0315738125,-0.543758249\H,0.950876709,1.0742837891,-1. 6389557245\H,0.7296948111,2.032519227,-0.1760197993\H,2.8188150058,-0. 1430542762,-0.6919586209\H,3.0939679771,1.5323648932,-0.2672117578\H,3 .4574252022,0.2784181203,1.8403437733\C,1.5057025023,-0.330047943,3.58 8293589\H,0.9008884571,0.3551998424,4.1995449247\H,1.1280843851,-1.341 9962897,3.7927810812\H,2.5399206058,-0.2751363013,3.9435289215\H,-0.55 39302226,0.8772804007,1.9230059473\H,-0.5507980323,-0.8721225903,1.912 7853137\H,0.2540497383,-0.9879258562,-0.3667850226\H,-1.021558649,0.22 74528981,-0.3665858917\\Version=EM64L-G09RevD.01\State=1-A\HF=-273.967 9944\RMSD=2.760e-09\RMSF=6.705e-06\Dipole=-0.0837985,-0.0016851,-0.011 2195\Quadrupole=0.3402659,-0.6302441,0.2899783,0.1298527,-0.2586743,-0 .2319923\PG=C01 [X(C7H12)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 6 minutes 24.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 15 19:32:30 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "/scratch/webmo-13362/153703/Gau-2804.chk" ----------------- C7H12 cyclohexene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0108514278,0.0122573874,0.0024492915 C,0,-0.0012582327,0.0037048375,1.5383931658 C,0,1.3974660737,0.0079655838,2.1234612081 C,0,2.4705662519,0.304436823,1.3773112248 C,0,2.419770815,0.6837987828,-0.0828974222 C,0,0.9962071794,1.0310723251,-0.5439035003 H,0,0.9511110606,1.0737823017,-1.6391009758 H,0,0.7299291627,2.0320177396,-0.1761650506 H,0,2.8190493574,-0.1435557636,-0.6921038721 H,0,3.0942023288,1.5318634058,-0.267357009 H,0,3.4576595538,0.2779166329,1.8401985221 C,0,1.5059368539,-0.3305494304,3.5881483377 H,0,0.9011228087,0.354698355,4.1993996734 H,0,1.1283187367,-1.3424977771,3.7926358299 H,0,2.5401549574,-0.2756377887,3.9433836703 H,0,-0.553695871,0.8767789133,1.922860696 H,0,-0.5505636807,-0.8726240777,1.9126400624 H,0,0.2542840899,-0.9884273436,-0.3669302739 H,0,-1.0213242974,0.2269514107,-0.366731143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5332 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5162 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0999 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3402 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5072 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5095 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0991 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0991 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0993 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8509 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.2369 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.0819 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.0738 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.7966 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.6947 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0553 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.9504 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.9722 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.9961 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.3704 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.1928 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.6316 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 116.1526 calculate D2E/DX2 analytically ! ! A15 A(4,3,12) 122.2146 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 124.5548 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 118.8841 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 116.5608 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.2286 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.4991 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.6087 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.8466 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.1113 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 105.3141 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.5816 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.772 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.0749 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.2752 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 109.268 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.7757 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 111.1416 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.2722 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.8395 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 106.3398 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.936 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.0764 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.8402 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 77.2219 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -167.402 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 75.3769 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -162.5609 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -47.1849 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -167.7811 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -45.7189 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 69.6572 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 60.3893 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -177.0413 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -59.797 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) -59.925 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 62.6445 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 179.8888 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) -177.0843 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -54.5148 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,8) 62.7295 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 14.5409 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -165.8433 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) -108.0545 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,12) 71.5613 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,4) 137.4374 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,12) -42.9468 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1782 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) -178.9994 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,5) -178.4141 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,11) 1.4082 calculate D2E/DX2 analytically ! ! D29 D(2,3,12,13) -57.4738 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,14) 60.8362 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,15) -178.1833 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 122.1396 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) -119.5504 calculate D2E/DX2 analytically ! ! D34 D(4,3,12,15) 1.4301 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 14.0711 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -108.1906 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,10) 136.7487 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,6) -165.755 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,9) 71.9833 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) -43.0774 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -44.0749 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) -166.9339 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,8) 75.9956 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) 77.9892 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,7) -44.8698 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,8) -161.9403 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,1) -166.4679 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,7) 70.6731 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,8) -46.3974 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 -0.010851 0.012257 0.002449 2 6 0 -0.001258 0.003705 1.538393 3 6 0 1.397466 0.007966 2.123461 4 6 0 2.470566 0.304437 1.377311 5 6 0 2.419771 0.683799 -0.082897 6 6 0 0.996207 1.031072 -0.543904 7 1 0 0.951111 1.073782 -1.639101 8 1 0 0.729929 2.032018 -0.176165 9 1 0 2.819049 -0.143556 -0.692104 10 1 0 3.094202 1.531863 -0.267357 11 1 0 3.457660 0.277917 1.840199 12 6 0 1.505937 -0.330549 3.588148 13 1 0 0.901123 0.354698 4.199400 14 1 0 1.128319 -1.342498 3.792636 15 1 0 2.540155 -0.275638 3.943384 16 1 0 -0.553696 0.876779 1.922861 17 1 0 -0.550564 -0.872624 1.912640 18 1 0 0.254284 -0.988427 -0.366930 19 1 0 -1.021324 0.226951 -0.366731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535998 0.000000 3 C 2.545991 1.516164 0.000000 4 C 2.851850 2.495256 1.340216 0.000000 5 C 2.523128 2.992072 2.523861 1.509538 0.000000 6 C 1.533184 2.527129 2.884890 2.528399 1.536118 7 H 2.178737 3.485476 3.935997 3.464012 2.175044 8 H 2.158724 2.754705 3.135390 2.903040 2.163783 9 H 2.918051 3.598741 3.157731 2.145837 1.102303 10 H 3.467471 3.895880 3.304117 2.144862 1.099135 11 H 3.934268 3.482871 2.097024 1.090560 2.222668 12 C 3.908376 2.566098 1.507205 2.494297 3.916704 13 H 4.308521 2.831686 2.162429 3.229530 4.555510 14 H 4.183131 2.858289 2.163870 3.216802 4.559987 15 H 4.703348 3.510099 2.167553 2.631740 4.140767 16 H 2.174870 1.102389 2.145253 3.125918 3.591909 17 H 2.173277 1.099886 2.148186 3.286225 3.902244 18 H 1.099140 2.163304 2.915770 3.102545 2.750699 19 H 1.097016 2.172527 3.478442 3.903971 3.482873 6 7 8 9 10 6 C 0.000000 7 H 1.096957 0.000000 8 H 1.099103 1.762759 0.000000 9 H 2.173584 2.422377 3.060022 0.000000 10 H 2.174593 2.585413 2.418317 1.750185 0.000000 11 H 3.508552 4.361389 3.818783 2.645377 2.479168 12 C 4.380376 5.440966 4.511537 4.481048 4.566847 13 H 4.792228 5.882828 4.689166 5.277642 5.113436 14 H 4.945388 5.947569 5.224696 4.940539 5.348850 15 H 4.922094 5.959038 5.056963 4.645748 4.615665 16 H 2.917350 3.871799 2.718121 4.387999 4.305038 17 H 3.471479 4.319536 3.799962 4.320940 4.880396 18 H 2.158738 2.521249 3.063612 2.719847 3.798278 19 H 2.179090 2.495305 2.522195 3.871900 4.318591 11 12 13 14 15 11 H 0.000000 12 C 2.689755 0.000000 13 H 3.479598 1.099542 0.000000 14 H 3.444355 1.099295 1.759986 0.000000 15 H 2.360429 1.094904 1.774625 1.776006 0.000000 16 H 4.056654 2.910827 2.751671 3.354165 3.870722 17 H 4.170713 2.707465 2.973715 2.563945 3.746045 18 H 4.091046 4.200248 4.803515 4.265125 4.930728 19 H 4.993439 4.726407 4.955973 4.938063 5.613717 16 17 18 19 16 H 0.000000 17 H 1.749436 0.000000 18 H 3.061857 2.420254 0.000000 19 H 2.425527 2.574144 1.761909 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.156391 -1.215113 -0.309884 2 6 0 0.327584 -1.268334 0.082895 3 6 0 1.011186 0.082739 0.005167 4 6 0 0.309881 1.220931 -0.089008 5 6 0 -1.197568 1.299152 -0.102634 6 6 0 -1.851804 -0.016333 0.345844 7 1 0 -2.922419 -0.009190 0.106997 8 1 0 -1.771068 -0.107608 1.438171 9 1 0 -1.543187 1.562688 -1.115634 10 1 0 -1.529894 2.125376 0.541579 11 1 0 0.847918 2.166956 -0.158818 12 6 0 2.517684 0.068519 0.049089 13 1 0 2.883185 -0.423174 0.962127 14 1 0 2.935979 -0.497292 -0.795504 15 1 0 2.935568 1.080138 0.020531 16 1 0 0.431844 -1.664895 1.106188 17 1 0 0.860776 -1.984448 -0.559473 18 1 0 -1.238873 -1.124846 -1.402201 19 1 0 -1.653257 -2.153075 -0.032766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4700531 2.2449598 1.6054595 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5680849214 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/153703/Gau-2804.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=36327754. 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(RB3LYP) = -273.967994358 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=36262396. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.59D-15 1.67D-09 XBig12= 5.90D+01 3.95D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.59D-15 1.67D-09 XBig12= 4.09D+00 6.13D-01. 57 vectors produced by pass 2 Test12= 4.59D-15 1.67D-09 XBig12= 2.47D-02 4.01D-02. 57 vectors produced by pass 3 Test12= 4.59D-15 1.67D-09 XBig12= 4.46D-05 1.78D-03. 57 vectors produced by pass 4 Test12= 4.59D-15 1.67D-09 XBig12= 4.39D-08 2.88D-05. 23 vectors produced by pass 5 Test12= 4.59D-15 1.67D-09 XBig12= 2.07D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 4.59D-15 1.67D-09 XBig12= 1.34D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 311 with 60 vectors. Isotropic polarizability for W= 0.000000 71.33 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 Alpha occ. eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 Alpha occ. eigenvalues -- -0.67173 -0.61098 -0.58060 -0.49860 -0.46802 Alpha occ. eigenvalues -- -0.43892 -0.42207 -0.42079 -0.40136 -0.38512 Alpha occ. eigenvalues -- -0.36666 -0.36376 -0.35489 -0.32126 -0.30907 Alpha occ. eigenvalues -- -0.29697 -0.22437 Alpha virt. eigenvalues -- 0.03652 0.09247 0.11780 0.13156 0.13457 Alpha virt. eigenvalues -- 0.15651 0.17048 0.17225 0.17915 0.18664 Alpha virt. eigenvalues -- 0.18785 0.19834 0.20736 0.21791 0.25193 Alpha virt. eigenvalues -- 0.26702 0.27540 0.28070 0.34736 0.44720 Alpha virt. eigenvalues -- 0.51200 0.52959 0.53252 0.55146 0.56482 Alpha virt. eigenvalues -- 0.57351 0.58913 0.62210 0.64034 0.65796 Alpha virt. eigenvalues -- 0.67839 0.70669 0.72065 0.73712 0.75350 Alpha virt. eigenvalues -- 0.78665 0.79531 0.82547 0.84977 0.85482 Alpha virt. eigenvalues -- 0.86555 0.88363 0.90141 0.91026 0.91949 Alpha virt. eigenvalues -- 0.93499 0.94759 0.95142 0.96066 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02901 1.11146 1.17512 1.18560 Alpha virt. eigenvalues -- 1.26974 1.38772 1.43033 1.45250 1.48773 Alpha virt. eigenvalues -- 1.50386 1.63635 1.64351 1.69297 1.75700 Alpha virt. eigenvalues -- 1.82482 1.83863 1.86685 1.89858 1.91788 Alpha virt. eigenvalues -- 1.93871 1.95319 1.96702 1.98309 2.00932 Alpha virt. eigenvalues -- 2.12719 2.14915 2.16226 2.19432 2.23670 Alpha virt. eigenvalues -- 2.27065 2.33803 2.35540 2.38440 2.40111 Alpha virt. eigenvalues -- 2.41249 2.46011 2.50174 2.57377 2.57795 Alpha virt. eigenvalues -- 2.67827 2.70292 2.72458 2.94528 3.05887 Alpha virt. eigenvalues -- 4.11692 4.19708 4.20931 4.31696 4.44418 Alpha virt. eigenvalues -- 4.49041 4.61580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002007 0.360559 -0.027887 -0.014117 -0.039372 0.375820 2 C 0.360559 5.110586 0.377370 -0.043089 -0.031616 -0.037559 3 C -0.027887 0.377370 4.610491 0.727362 -0.023948 -0.013849 4 C -0.014117 -0.043089 0.727362 4.943981 0.355983 -0.039861 5 C -0.039372 -0.031616 -0.023948 0.355983 5.047647 0.375164 6 C 0.375820 -0.037559 -0.013849 -0.039861 0.375164 4.996104 7 H -0.034072 0.004727 0.000470 0.004242 -0.032278 0.368293 8 H -0.044106 -0.003409 0.000175 -0.001563 -0.040110 0.377799 9 H -0.005911 0.001211 -0.004069 -0.034050 0.360011 -0.031759 10 H 0.005564 0.000068 0.001554 -0.033468 0.367743 -0.034524 11 H -0.000237 0.007951 -0.036363 0.350670 -0.057467 0.004603 12 C 0.004609 -0.078185 0.366039 -0.039822 0.007657 -0.000062 13 H 0.000162 -0.000980 -0.033690 -0.000948 -0.000116 -0.000041 14 H -0.000194 -0.001303 -0.030184 -0.000606 -0.000240 0.000048 15 H -0.000167 0.004733 -0.027713 -0.004227 -0.000001 0.000017 16 H -0.030426 0.354496 -0.032759 -0.003212 0.001176 -0.005904 17 H -0.034516 0.365903 -0.039606 0.002102 0.000091 0.005436 18 H 0.377754 -0.039680 -0.002801 0.000628 -0.003857 -0.043322 19 H 0.367315 -0.031304 0.003680 0.000535 0.004657 -0.034028 7 8 9 10 11 12 1 C -0.034072 -0.044106 -0.005911 0.005564 -0.000237 0.004609 2 C 0.004727 -0.003409 0.001211 0.000068 0.007951 -0.078185 3 C 0.000470 0.000175 -0.004069 0.001554 -0.036363 0.366039 4 C 0.004242 -0.001563 -0.034050 -0.033468 0.350670 -0.039822 5 C -0.032278 -0.040110 0.360011 0.367743 -0.057467 0.007657 6 C 0.368293 0.377799 -0.031759 -0.034524 0.004603 -0.000062 7 H 0.610656 -0.037246 -0.005292 -0.000941 -0.000143 0.000005 8 H -0.037246 0.609391 0.005669 -0.006123 -0.000033 -0.000095 9 H -0.005292 0.005669 0.610784 -0.041373 0.001530 -0.000213 10 H -0.000941 -0.006123 -0.041373 0.607874 -0.003246 -0.000144 11 H -0.000143 -0.000033 0.001530 -0.003246 0.631621 -0.015896 12 C 0.000005 -0.000095 -0.000213 -0.000144 -0.015896 5.187827 13 H -0.000001 -0.000010 -0.000007 0.000015 0.000134 0.364381 14 H 0.000000 0.000003 0.000029 -0.000003 0.000283 0.359420 15 H 0.000000 0.000000 -0.000001 -0.000010 0.008224 0.361454 16 H -0.000149 0.003261 -0.000066 0.000097 -0.000227 -0.000220 17 H -0.000137 0.000095 0.000106 -0.000006 -0.000168 -0.003972 18 H -0.003694 0.006039 0.003342 0.000064 -0.000067 -0.000026 19 H -0.003154 -0.003729 -0.000149 -0.000142 0.000012 -0.000144 13 14 15 16 17 18 1 C 0.000162 -0.000194 -0.000167 -0.030426 -0.034516 0.377754 2 C -0.000980 -0.001303 0.004733 0.354496 0.365903 -0.039680 3 C -0.033690 -0.030184 -0.027713 -0.032759 -0.039606 -0.002801 4 C -0.000948 -0.000606 -0.004227 -0.003212 0.002102 0.000628 5 C -0.000116 -0.000240 -0.000001 0.001176 0.000091 -0.003857 6 C -0.000041 0.000048 0.000017 -0.005904 0.005436 -0.043322 7 H -0.000001 0.000000 0.000000 -0.000149 -0.000137 -0.003694 8 H -0.000010 0.000003 0.000000 0.003261 0.000095 0.006039 9 H -0.000007 0.000029 -0.000001 -0.000066 0.000106 0.003342 10 H 0.000015 -0.000003 -0.000010 0.000097 -0.000006 0.000064 11 H 0.000134 0.000283 0.008224 -0.000227 -0.000168 -0.000067 12 C 0.364381 0.359420 0.361454 -0.000220 -0.003972 -0.000026 13 H 0.587307 -0.039005 -0.028542 0.003538 -0.000849 0.000003 14 H -0.039005 0.586405 -0.027792 -0.000548 0.005335 0.000005 15 H -0.028542 -0.027792 0.564266 -0.000160 0.000044 -0.000001 16 H 0.003538 -0.000548 -0.000160 0.612464 -0.041768 0.005597 17 H -0.000849 0.005335 0.000044 -0.041768 0.613726 -0.005737 18 H 0.000003 0.000005 -0.000001 0.005597 -0.005737 0.608507 19 H 0.000007 -0.000008 0.000003 -0.005230 -0.001284 -0.037484 19 1 C 0.367315 2 C -0.031304 3 C 0.003680 4 C 0.000535 5 C 0.004657 6 C -0.034028 7 H -0.003154 8 H -0.003729 9 H -0.000149 10 H -0.000142 11 H 0.000012 12 C -0.000144 13 H 0.000007 14 H -0.000008 15 H 0.000003 16 H -0.005230 17 H -0.001284 18 H -0.037484 19 H 0.611822 Mulliken charges: 1 1 C -0.262784 2 C -0.320482 3 C 0.185729 4 C -0.170540 5 C -0.291126 6 C -0.262376 7 H 0.128712 8 H 0.133990 9 H 0.140208 10 H 0.137000 11 H 0.108817 12 C -0.512614 13 H 0.148643 14 H 0.148357 15 H 0.149874 16 H 0.140039 17 H 0.135205 18 H 0.134726 19 H 0.128624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000567 2 C -0.045238 3 C 0.185729 4 C -0.061724 5 C -0.013918 6 C 0.000325 12 C -0.065741 APT charges: 1 1 C 0.117638 2 C 0.105548 3 C 0.063530 4 C -0.037492 5 C 0.130868 6 C 0.112079 7 H -0.056975 8 H -0.048897 9 H -0.066896 10 H -0.058679 11 H -0.025045 12 C 0.085681 13 H -0.036521 14 H -0.040701 15 H -0.023431 16 H -0.059360 17 H -0.051937 18 H -0.050427 19 H -0.058983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008229 2 C -0.005749 3 C 0.063530 4 C -0.062537 5 C 0.005293 6 C 0.006207 12 C -0.014973 Electronic spatial extent (au): = 827.9470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= -0.2088 Z= 0.0243 Tot= 0.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9585 YY= -43.8486 ZZ= -45.2631 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3982 YY= 0.5081 ZZ= -0.9064 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2341 YYY= 2.0556 ZZZ= 0.3108 XYY= 0.7271 XXY= 0.2976 XXZ= -0.5121 XZZ= -0.6926 YZZ= -1.5718 YYZ= 0.1814 XYZ= 0.2055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4923 YYYY= -352.5016 ZZZZ= -92.1500 XXXY= 0.8826 XXXZ= 1.1732 YYYX= 3.0532 YYYZ= 0.3157 ZZZX= 1.0420 ZZZY= -0.6890 XXYY= -171.7471 XXZZ= -129.8446 YYZZ= -75.4420 XXYZ= 0.0037 YYXZ= -1.9175 ZZXY= -3.2201 N-N= 3.055680849214D+02 E-N=-1.244179933349D+03 KE= 2.711881582711D+02 Exact polarizability: 81.864 -6.323 77.552 0.860 -1.457 54.563 Approx polarizability: 103.750 -15.050 114.013 2.109 -3.514 81.501 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 --- -26.1692 -17.1117 0.0009 0.0011 0.0011 8.8876 Low frequencies --- 128.3670 185.7310 253.2527 Diagonal vibrational polarizability: 0.8446204 0.9801024 2.5831295 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 -- 128.3556 185.7276 253.2521 Red. masses -- 2.1045 1.1237 1.7958 Frc consts -- 0.0204 0.0228 0.0679 IR Inten -- 0.0829 0.6964 0.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.06 0.00 0.02 -0.04 -0.03 -0.04 0.08 2 6 -0.01 0.02 0.19 -0.01 0.00 0.00 0.02 -0.01 -0.06 3 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.01 0.00 0.04 4 6 0.00 0.00 0.05 0.00 -0.01 -0.05 0.02 0.02 0.19 5 6 0.00 0.02 0.08 0.00 0.01 0.06 0.02 0.00 -0.05 6 6 -0.06 -0.03 -0.13 0.01 -0.01 0.02 -0.05 0.03 -0.07 7 1 -0.02 -0.01 -0.32 0.00 0.00 0.04 -0.02 0.04 -0.22 8 1 -0.26 -0.10 -0.12 0.03 -0.06 0.01 -0.21 0.10 -0.06 9 1 0.03 0.20 0.12 -0.07 0.08 0.10 0.22 -0.10 -0.15 10 1 0.02 -0.07 0.21 0.06 -0.03 0.14 -0.13 0.05 -0.20 11 1 0.00 -0.01 -0.05 0.00 -0.01 -0.10 0.02 0.02 0.31 12 6 0.01 -0.01 -0.16 0.00 0.01 0.03 0.02 0.02 -0.07 13 1 0.15 -0.02 -0.21 -0.05 0.50 0.32 0.13 0.29 0.03 14 1 -0.12 -0.02 -0.22 0.04 -0.44 0.36 -0.08 -0.23 0.04 15 1 0.02 -0.02 -0.22 0.00 -0.01 -0.48 0.01 0.01 -0.42 16 1 -0.20 0.19 0.27 -0.04 0.01 0.01 0.15 -0.13 -0.12 17 1 0.07 -0.11 0.39 0.00 -0.02 0.02 -0.03 0.07 -0.20 18 1 0.25 0.04 -0.07 0.03 0.08 -0.04 -0.13 -0.23 0.07 19 1 0.01 0.00 -0.17 -0.01 0.00 -0.10 0.01 -0.01 0.27 4 5 6 A A A Frequencies -- 304.1259 331.8866 430.7858 Red. masses -- 1.7250 2.4180 2.9120 Frc consts -- 0.0940 0.1569 0.3184 IR Inten -- 1.2053 0.3805 0.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.10 0.06 -0.05 0.02 0.08 -0.09 0.00 2 6 -0.02 0.01 0.04 0.05 0.13 -0.02 0.05 -0.11 0.00 3 6 -0.02 0.01 0.10 -0.01 0.14 -0.05 -0.14 -0.01 0.18 4 6 -0.02 0.02 0.08 -0.03 0.14 0.00 -0.03 0.04 -0.05 5 6 -0.03 -0.05 -0.10 -0.06 0.00 0.01 0.02 0.14 0.00 6 6 0.07 -0.01 0.09 0.01 -0.06 -0.02 0.18 0.04 -0.07 7 1 0.02 -0.05 0.33 0.01 -0.11 -0.04 0.15 -0.02 0.06 8 1 0.34 -0.01 0.07 -0.02 -0.06 -0.01 0.29 0.06 -0.08 9 1 0.08 -0.34 -0.22 -0.08 0.00 0.02 -0.07 0.34 0.09 10 1 -0.17 0.08 -0.35 -0.14 -0.05 0.04 0.07 -0.01 0.21 11 1 -0.03 0.02 0.07 -0.09 0.18 0.03 0.10 -0.04 -0.18 12 6 -0.02 -0.03 -0.05 -0.02 -0.22 0.02 -0.18 0.00 -0.02 13 1 0.09 0.03 -0.06 -0.26 -0.32 0.06 -0.01 0.01 -0.08 14 1 -0.17 -0.13 -0.06 -0.18 -0.42 0.07 -0.34 -0.02 -0.09 15 1 0.02 -0.06 -0.22 0.33 -0.37 0.00 -0.18 -0.01 -0.12 16 1 -0.14 -0.01 0.05 0.12 0.19 0.00 0.13 -0.34 -0.10 17 1 0.04 0.02 0.08 0.12 0.16 0.01 0.14 0.14 -0.20 18 1 0.12 0.30 -0.08 0.00 -0.14 0.02 0.06 -0.23 -0.01 19 1 -0.02 0.02 -0.33 0.16 -0.07 0.13 -0.03 0.01 0.15 7 8 9 A A A Frequencies -- 441.3627 505.1709 628.3642 Red. masses -- 2.1073 3.3398 2.2035 Frc consts -- 0.2419 0.5022 0.5126 IR Inten -- 1.6521 0.2220 0.8314 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.04 0.19 0.13 0.07 0.03 0.01 0.04 2 6 0.07 0.01 -0.02 0.15 -0.12 0.02 -0.01 0.03 0.01 3 6 0.05 0.01 0.18 -0.05 -0.10 -0.19 -0.07 0.01 -0.03 4 6 -0.04 -0.06 -0.11 -0.11 -0.09 0.09 0.10 0.07 -0.03 5 6 -0.07 -0.03 0.00 -0.11 0.10 -0.02 0.17 -0.11 0.04 6 6 -0.13 0.02 0.03 -0.01 0.09 0.01 -0.01 -0.05 0.05 7 1 -0.08 -0.04 -0.18 0.03 -0.13 -0.16 0.08 0.11 -0.37 8 1 -0.31 0.04 0.04 -0.16 0.19 0.03 -0.43 -0.09 0.08 9 1 -0.13 -0.02 0.03 0.00 0.00 -0.08 0.19 -0.33 -0.03 10 1 0.05 0.02 0.01 -0.10 0.17 -0.12 0.06 0.01 -0.16 11 1 -0.09 -0.05 -0.33 -0.03 -0.12 0.29 0.13 0.04 -0.17 12 6 0.07 -0.04 0.00 -0.09 -0.04 0.00 -0.19 0.02 -0.01 13 1 0.20 -0.07 -0.07 -0.29 -0.04 0.07 -0.23 0.03 0.01 14 1 -0.11 -0.07 -0.08 0.09 -0.05 0.09 -0.12 0.04 0.01 15 1 0.14 -0.07 -0.07 -0.08 -0.04 0.09 -0.22 0.04 0.03 16 1 0.22 -0.38 -0.19 0.27 0.03 0.07 0.12 -0.05 -0.04 17 1 -0.02 0.24 -0.37 0.03 -0.21 0.03 -0.02 0.13 -0.11 18 1 0.09 0.25 0.05 0.35 0.31 0.08 0.12 0.26 0.05 19 1 0.06 0.04 -0.14 0.05 0.13 -0.18 0.02 -0.06 -0.23 10 11 12 A A A Frequencies -- 771.4106 821.2242 840.9043 Red. masses -- 2.6054 1.2577 1.5298 Frc consts -- 0.9135 0.4997 0.6373 IR Inten -- 1.1327 5.3167 1.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.00 0.02 0.03 -0.05 -0.03 0.03 0.06 2 6 0.01 0.21 -0.07 0.01 0.02 0.00 -0.05 0.05 0.09 3 6 0.01 -0.06 0.05 0.00 -0.01 -0.01 0.01 0.01 -0.06 4 6 -0.04 -0.18 -0.01 -0.04 -0.04 0.06 -0.02 -0.02 0.08 5 6 0.05 -0.12 -0.02 -0.01 0.01 0.09 0.02 -0.08 -0.04 6 6 0.01 0.02 -0.03 0.03 0.03 -0.02 0.02 -0.01 -0.09 7 1 -0.01 -0.03 0.07 0.04 0.05 -0.04 -0.05 0.02 0.24 8 1 0.14 0.03 -0.04 0.00 -0.13 -0.03 0.34 0.09 -0.10 9 1 -0.01 0.11 0.06 0.18 -0.27 -0.06 0.11 0.24 0.02 10 1 0.27 -0.16 0.14 -0.18 0.16 -0.19 0.01 -0.27 0.19 11 1 -0.07 -0.14 0.31 -0.05 -0.09 -0.71 -0.10 0.01 -0.24 12 6 -0.12 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 13 1 0.04 0.01 -0.04 -0.14 0.00 0.05 -0.16 0.01 0.05 14 1 -0.22 0.01 -0.05 0.15 -0.01 0.06 0.16 0.00 0.05 15 1 -0.21 0.02 -0.08 0.00 0.00 0.10 -0.01 0.01 0.08 16 1 -0.14 0.32 0.00 -0.10 -0.05 -0.02 0.30 -0.23 -0.06 17 1 0.01 0.06 0.11 0.06 0.04 0.01 -0.24 0.25 -0.29 18 1 -0.18 -0.18 0.00 -0.12 -0.25 -0.06 0.25 0.10 0.04 19 1 0.31 0.12 0.38 0.04 0.12 0.27 -0.09 0.01 -0.14 13 14 15 A A A Frequencies -- 870.4634 907.0249 948.0848 Red. masses -- 2.2590 2.2376 1.3687 Frc consts -- 1.0085 1.0846 0.7248 IR Inten -- 0.5071 1.1580 3.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.07 0.09 0.03 0.06 0.00 -0.04 0.05 2 6 -0.11 -0.07 -0.02 -0.14 0.09 -0.02 0.00 0.00 -0.09 3 6 -0.02 0.03 0.00 -0.02 -0.09 0.00 0.00 0.01 0.02 4 6 -0.07 0.04 -0.03 0.12 0.04 0.01 -0.03 -0.01 0.09 5 6 -0.03 -0.11 0.02 -0.09 0.13 -0.03 0.01 0.00 -0.09 6 6 0.22 -0.01 -0.06 0.01 -0.13 0.01 0.03 -0.01 0.04 7 1 0.31 -0.06 -0.47 0.02 -0.43 -0.06 0.07 -0.10 -0.14 8 1 -0.20 -0.02 -0.03 -0.03 -0.12 0.01 -0.14 0.34 0.08 9 1 -0.18 -0.17 0.06 -0.07 0.05 -0.05 0.03 0.34 0.00 10 1 -0.17 -0.21 0.08 -0.21 0.09 -0.04 0.06 -0.19 0.18 11 1 -0.17 0.11 0.20 0.32 -0.08 -0.09 -0.05 -0.04 -0.50 12 6 0.07 0.01 0.01 0.02 -0.06 0.00 0.01 0.00 0.00 13 1 0.09 -0.02 -0.01 0.22 0.14 0.03 0.00 -0.01 0.00 14 1 0.00 -0.01 -0.01 0.26 0.14 -0.02 -0.02 -0.01 0.00 15 1 0.14 -0.02 -0.02 -0.38 0.11 0.00 0.04 -0.01 0.01 16 1 -0.18 -0.06 -0.01 -0.10 -0.04 -0.07 -0.23 0.21 0.01 17 1 -0.23 -0.14 -0.03 -0.26 0.10 -0.12 0.13 -0.14 0.17 18 1 -0.08 0.10 0.08 0.06 0.02 0.06 -0.18 0.31 0.09 19 1 -0.21 0.27 0.17 0.26 -0.05 0.06 0.07 -0.14 -0.18 16 17 18 A A A Frequencies -- 982.5655 1026.0443 1062.6282 Red. masses -- 2.5433 1.5255 1.3440 Frc consts -- 1.4466 0.9462 0.8941 IR Inten -- 1.4549 0.3095 2.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.01 0.05 0.00 0.01 0.00 0.00 0.04 2 6 0.07 -0.16 -0.02 -0.09 -0.01 0.01 -0.01 0.00 -0.03 3 6 0.06 0.02 0.01 0.01 0.03 0.00 0.00 0.00 -0.08 4 6 0.16 0.12 0.02 -0.04 -0.06 -0.01 -0.01 -0.01 0.01 5 6 -0.04 -0.08 -0.03 0.06 0.07 -0.01 0.01 0.02 0.04 6 6 -0.12 -0.05 -0.04 -0.02 -0.07 0.02 0.00 -0.02 -0.04 7 1 -0.18 -0.29 0.25 -0.01 -0.24 0.00 -0.03 -0.01 0.08 8 1 0.20 -0.06 -0.06 0.00 -0.10 0.02 0.11 -0.10 -0.05 9 1 -0.07 0.12 0.03 0.18 0.08 -0.05 0.12 -0.07 -0.02 10 1 -0.10 -0.23 0.14 0.23 0.20 -0.09 -0.04 0.09 -0.07 11 1 0.15 0.11 -0.20 -0.01 -0.07 0.09 -0.01 -0.03 -0.25 12 6 -0.08 0.04 0.00 0.00 0.11 -0.03 0.00 0.02 0.13 13 1 -0.17 -0.05 -0.02 -0.36 -0.17 -0.03 0.48 -0.10 -0.14 14 1 -0.18 -0.05 0.01 -0.19 -0.18 0.07 -0.55 0.03 -0.16 15 1 0.07 -0.03 0.01 0.54 -0.11 0.06 0.08 -0.02 -0.25 16 1 -0.17 -0.06 0.04 -0.19 -0.17 -0.04 0.19 0.20 0.02 17 1 -0.04 -0.35 0.10 -0.26 -0.05 -0.09 -0.19 -0.15 -0.01 18 1 -0.20 -0.11 0.01 0.02 -0.05 0.01 0.19 0.01 0.02 19 1 -0.01 0.27 0.32 0.19 -0.06 0.04 -0.07 0.00 -0.07 19 20 21 A A A Frequencies -- 1071.1424 1111.0909 1115.7153 Red. masses -- 2.0654 1.4985 1.8656 Frc consts -- 1.3962 1.0899 1.3682 IR Inten -- 0.9327 4.4008 0.7346 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 -0.01 0.02 -0.06 -0.01 -0.01 -0.02 0.11 2 6 -0.10 -0.07 -0.04 -0.03 0.04 -0.01 0.00 0.00 -0.11 3 6 -0.06 0.03 -0.01 0.04 -0.04 0.01 0.01 0.01 0.11 4 6 -0.04 0.09 -0.01 0.09 -0.03 0.00 0.00 -0.02 -0.10 5 6 0.05 -0.08 0.02 -0.10 -0.03 0.02 0.00 0.01 0.13 6 6 -0.09 0.11 0.02 0.02 0.09 -0.01 -0.02 0.00 -0.11 7 1 -0.11 0.25 0.17 0.03 0.39 -0.01 -0.08 -0.11 0.18 8 1 0.08 0.22 0.02 -0.03 0.19 0.01 0.26 0.19 -0.11 9 1 0.08 0.01 0.03 -0.29 -0.15 0.06 0.46 -0.10 -0.06 10 1 0.14 -0.04 0.01 -0.40 -0.21 0.09 -0.34 0.05 -0.11 11 1 -0.30 0.23 -0.02 0.33 -0.17 -0.02 -0.05 0.02 0.13 12 6 0.04 -0.05 0.01 -0.03 0.07 0.00 -0.01 -0.01 -0.05 13 1 0.19 0.07 0.01 -0.18 -0.10 -0.03 -0.20 0.05 0.06 14 1 0.13 0.08 -0.03 -0.19 -0.10 0.03 0.19 -0.03 0.06 15 1 -0.15 0.03 -0.02 0.25 -0.04 0.01 -0.04 0.01 0.12 16 1 -0.26 -0.13 -0.04 -0.04 -0.01 -0.03 -0.05 0.29 0.01 17 1 -0.20 -0.15 -0.03 -0.15 -0.03 -0.04 -0.03 -0.22 0.12 18 1 0.25 -0.23 -0.03 0.14 -0.03 -0.01 0.13 0.23 0.12 19 1 0.44 -0.15 0.07 0.23 -0.19 -0.09 -0.08 -0.07 -0.20 22 23 24 A A A Frequencies -- 1179.1303 1181.3849 1213.1320 Red. masses -- 1.2380 2.5190 1.4203 Frc consts -- 1.0141 2.0714 1.2315 IR Inten -- 2.2888 2.4460 0.3128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.08 -0.02 -0.06 0.05 0.00 2 6 0.02 0.00 0.07 -0.04 0.00 0.04 0.07 -0.02 0.03 3 6 -0.03 -0.02 -0.07 0.29 0.08 -0.03 0.05 0.02 0.02 4 6 0.00 0.00 -0.05 0.05 -0.05 0.00 -0.07 0.00 -0.01 5 6 0.00 -0.01 0.05 -0.09 0.02 0.03 0.04 0.07 -0.03 6 6 0.00 -0.01 -0.01 0.05 0.05 0.00 0.03 -0.08 0.00 7 1 0.00 -0.11 0.00 0.07 -0.28 -0.10 0.04 0.50 -0.02 8 1 0.01 0.37 0.03 -0.06 0.23 0.02 -0.04 -0.21 0.00 9 1 0.40 0.09 -0.06 0.03 0.00 -0.02 0.07 0.09 -0.04 10 1 -0.32 -0.11 0.01 0.14 0.19 -0.07 -0.24 -0.08 0.02 11 1 0.04 -0.01 0.13 -0.46 0.25 0.00 -0.10 0.03 0.02 12 6 0.01 0.01 0.04 -0.13 -0.04 0.01 -0.02 -0.03 0.00 13 1 0.15 -0.05 -0.05 -0.07 0.02 0.01 0.00 0.04 0.02 14 1 -0.12 0.03 -0.04 -0.18 0.05 -0.06 0.03 0.03 -0.01 15 1 0.06 -0.01 -0.09 -0.40 0.07 -0.05 -0.17 0.03 0.01 16 1 -0.22 -0.31 -0.03 -0.19 -0.25 -0.05 0.02 -0.06 0.02 17 1 0.22 0.24 -0.03 -0.18 -0.01 -0.08 -0.40 -0.30 -0.04 18 1 -0.39 0.14 0.01 -0.04 0.02 -0.01 -0.20 0.06 0.01 19 1 0.17 -0.06 0.03 -0.13 -0.03 -0.08 0.44 -0.22 -0.01 25 26 27 A A A Frequencies -- 1282.0028 1309.6104 1352.8778 Red. masses -- 1.2835 1.1796 1.2788 Frc consts -- 1.2429 1.1920 1.3790 IR Inten -- 1.7043 1.9733 0.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.10 0.03 0.00 0.05 0.04 -0.03 -0.02 2 6 -0.03 0.00 0.01 -0.02 0.00 -0.04 0.05 0.03 0.01 3 6 0.00 0.00 0.04 0.05 0.02 -0.02 0.01 0.09 -0.01 4 6 0.01 -0.01 -0.03 -0.01 -0.03 -0.01 -0.06 0.01 0.00 5 6 -0.02 -0.02 -0.02 0.01 0.02 -0.04 -0.01 -0.03 0.02 6 6 0.01 0.01 0.11 -0.02 -0.02 0.05 -0.02 -0.05 0.00 7 1 0.05 -0.15 -0.10 -0.02 0.32 0.05 -0.02 0.13 0.03 8 1 -0.18 0.16 0.13 -0.08 -0.37 0.03 0.00 0.32 0.03 9 1 0.43 0.29 -0.09 0.21 0.21 -0.07 0.03 -0.02 0.01 10 1 -0.26 -0.18 0.07 -0.28 -0.18 0.07 0.18 0.07 -0.02 11 1 -0.02 0.02 0.01 0.00 -0.03 0.04 0.55 -0.34 0.01 12 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.00 13 1 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.04 0.07 0.04 14 1 0.01 -0.02 0.02 -0.05 0.02 -0.02 0.04 0.07 -0.04 15 1 0.02 0.00 0.03 -0.05 0.01 -0.04 -0.08 0.01 0.00 16 1 0.45 0.25 0.05 -0.37 -0.14 -0.06 -0.22 -0.12 -0.03 17 1 -0.23 -0.11 -0.04 0.30 0.17 0.05 -0.33 -0.18 -0.06 18 1 0.13 -0.26 -0.13 0.35 -0.09 0.03 -0.02 -0.02 -0.02 19 1 -0.13 0.13 0.10 -0.29 0.17 0.05 -0.35 0.19 0.03 28 29 30 A A A Frequencies -- 1386.5884 1394.2592 1401.2889 Red. masses -- 1.4394 1.6703 1.4879 Frc consts -- 1.6305 1.9131 1.7214 IR Inten -- 1.1965 4.5751 1.5705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 0.13 -0.01 -0.02 0.07 -0.07 0.00 2 6 0.03 0.00 -0.01 -0.11 -0.05 0.01 -0.02 0.00 0.02 3 6 0.02 0.02 -0.01 0.06 0.02 0.01 0.01 0.05 0.00 4 6 -0.06 -0.02 0.00 -0.02 -0.03 0.01 -0.04 -0.01 0.00 5 6 0.15 0.06 -0.01 0.08 0.07 0.00 0.06 -0.02 -0.02 6 6 -0.02 0.01 0.02 -0.06 -0.09 -0.02 -0.03 0.15 0.00 7 1 -0.02 -0.45 -0.02 -0.08 0.33 0.09 -0.04 -0.36 0.01 8 1 -0.01 0.28 0.04 0.07 0.28 0.00 0.06 -0.60 -0.06 9 1 -0.37 -0.27 0.09 -0.31 -0.17 0.06 -0.02 0.03 0.02 10 1 -0.37 -0.22 0.09 -0.23 -0.06 0.01 -0.24 -0.20 0.06 11 1 0.00 -0.05 0.00 -0.13 0.03 -0.01 0.21 -0.16 0.02 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 13 1 -0.04 0.00 0.03 -0.05 -0.01 0.01 -0.01 0.04 0.04 14 1 -0.04 0.02 -0.04 -0.05 -0.02 -0.01 -0.02 0.04 -0.04 15 1 -0.09 0.03 -0.02 -0.05 0.02 0.01 -0.06 0.01 0.00 16 1 -0.15 -0.08 -0.02 0.36 0.21 0.05 0.09 -0.03 0.00 17 1 0.00 -0.02 0.00 0.17 0.17 0.00 -0.15 -0.08 -0.01 18 1 0.36 -0.28 -0.07 -0.40 0.15 0.03 -0.40 0.25 0.06 19 1 0.06 -0.05 -0.04 -0.23 0.22 0.09 -0.04 -0.03 -0.06 31 32 33 A A A Frequencies -- 1413.8318 1442.1182 1504.2645 Red. masses -- 1.6953 1.2691 1.0855 Frc consts -- 1.9965 1.5550 1.4473 IR Inten -- 0.3800 1.2210 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.01 0.00 0.01 0.00 0.02 0.01 0.01 2 6 -0.11 -0.12 -0.01 0.00 0.00 0.00 0.03 -0.05 0.02 3 6 0.07 0.13 -0.01 -0.03 -0.01 0.00 -0.01 0.01 0.01 4 6 -0.05 -0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 5 6 -0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.02 0.03 -0.01 6 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 7 1 0.04 -0.02 -0.07 0.01 0.03 -0.01 -0.04 -0.02 0.22 8 1 0.05 -0.01 -0.02 0.00 0.00 0.00 -0.23 -0.03 0.01 9 1 0.13 0.01 -0.03 0.05 0.03 -0.01 0.12 -0.26 -0.12 10 1 0.15 0.04 0.01 0.06 0.03 -0.01 0.12 -0.14 0.26 11 1 0.45 -0.30 0.03 0.02 0.01 0.00 -0.03 0.01 0.00 12 6 -0.02 -0.03 0.00 0.15 0.00 0.00 0.01 0.00 0.02 13 1 0.02 0.10 0.06 -0.54 -0.08 0.22 -0.10 -0.15 -0.03 14 1 0.02 0.11 -0.07 -0.52 -0.09 -0.24 0.10 0.08 0.00 15 1 -0.06 -0.01 -0.01 -0.47 0.24 -0.03 -0.03 0.01 -0.22 16 1 0.25 0.16 0.06 0.03 -0.01 -0.01 -0.25 0.39 0.19 17 1 0.41 0.22 0.04 0.02 -0.01 0.03 -0.13 0.25 -0.41 18 1 0.11 -0.11 -0.01 0.01 0.00 0.00 -0.14 -0.18 0.00 19 1 0.43 -0.20 -0.03 0.03 -0.01 0.01 -0.04 -0.03 -0.21 34 35 36 A A A Frequencies -- 1509.3773 1512.0901 1519.3774 Red. masses -- 1.0530 1.0791 1.0849 Frc consts -- 1.4134 1.4536 1.4755 IR Inten -- 7.1860 0.8418 3.5643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.00 0.02 0.03 0.04 2 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.00 0.01 0.00 3 6 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.01 0.03 -0.01 -0.03 0.05 -0.02 -0.01 0.01 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.04 7 1 -0.02 0.00 0.11 -0.02 0.01 0.08 0.09 0.06 -0.46 8 1 -0.12 -0.01 0.00 -0.08 0.01 0.00 0.47 -0.02 -0.01 9 1 0.11 -0.22 -0.10 0.18 -0.40 -0.18 0.06 -0.06 -0.04 10 1 0.10 -0.12 0.22 0.19 -0.21 0.39 0.05 -0.04 0.08 11 1 -0.01 0.01 0.01 -0.03 0.02 0.00 0.01 0.00 0.00 12 6 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 0.02 0.00 13 1 0.28 0.35 0.05 -0.12 0.00 0.06 0.05 -0.20 -0.13 14 1 -0.29 -0.32 0.04 0.08 0.24 -0.11 0.05 -0.18 0.15 15 1 -0.01 0.02 0.64 0.11 -0.06 -0.23 -0.13 0.07 -0.02 16 1 -0.03 -0.02 0.00 0.22 -0.32 -0.16 0.01 -0.05 -0.02 17 1 0.01 0.01 -0.01 0.08 -0.23 0.35 0.02 -0.03 0.05 18 1 -0.05 -0.08 0.00 -0.02 0.00 0.00 -0.20 -0.39 0.01 19 1 -0.02 -0.01 -0.08 -0.02 0.01 -0.01 -0.11 -0.05 -0.42 37 38 39 A A A Frequencies -- 1523.1907 1531.8665 1751.9722 Red. masses -- 1.0628 1.1027 6.4528 Frc consts -- 1.4529 1.5245 11.6696 IR Inten -- 5.0582 1.0312 0.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.02 0.04 0.03 -0.01 0.01 0.00 2 6 0.01 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.04 0.00 3 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.28 0.42 -0.04 4 6 0.03 -0.02 0.00 -0.01 0.01 0.00 0.31 -0.36 0.03 5 6 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.04 0.04 0.00 6 6 -0.01 0.00 0.01 0.05 0.00 -0.03 0.01 -0.01 0.00 7 1 0.03 0.04 -0.14 -0.06 -0.03 0.41 0.01 0.06 -0.03 8 1 0.14 0.00 0.00 -0.42 0.00 0.01 0.01 0.02 0.01 9 1 -0.05 0.10 0.04 -0.10 0.22 0.10 -0.16 0.05 0.05 10 1 -0.07 0.05 -0.09 -0.08 0.12 -0.22 -0.23 0.01 -0.07 11 1 -0.09 0.05 0.00 0.03 -0.02 0.00 -0.42 -0.02 -0.01 12 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.04 -0.03 0.00 13 1 -0.13 0.47 0.31 0.01 -0.08 -0.05 0.18 -0.08 -0.09 14 1 -0.13 0.41 -0.35 0.03 -0.05 0.05 0.15 -0.08 0.11 15 1 0.33 -0.16 0.04 -0.04 0.02 -0.02 -0.19 0.07 0.00 16 1 -0.06 0.05 0.03 0.13 -0.17 -0.09 -0.02 -0.17 -0.06 17 1 -0.04 0.04 -0.07 0.07 -0.11 0.20 -0.12 -0.21 0.10 18 1 -0.11 -0.22 0.00 -0.21 -0.38 0.00 0.02 0.00 -0.01 19 1 -0.07 -0.03 -0.24 -0.07 -0.05 -0.42 0.06 -0.01 0.03 40 41 42 A A A Frequencies -- 2998.9888 2999.2716 3022.8499 Red. masses -- 1.0705 1.0678 1.0419 Frc consts -- 5.6726 5.6596 5.6091 IR Inten -- 52.5706 17.2468 35.7460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.01 -0.01 -0.02 0.04 -0.06 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.00 -0.01 0.03 0.00 0.01 0.02 0.00 0.00 8 1 -0.01 0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.29 -0.21 0.87 -0.06 0.04 -0.18 0.00 0.00 -0.01 10 1 0.06 -0.16 -0.16 -0.01 0.03 0.03 0.00 0.00 0.00 11 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 13 1 0.00 0.01 -0.01 -0.02 0.04 -0.07 0.20 -0.28 0.54 14 1 0.00 0.01 0.01 -0.02 0.03 0.05 0.22 -0.32 -0.49 15 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.13 0.34 -0.01 16 1 0.02 -0.07 0.18 0.07 -0.32 0.86 0.01 -0.06 0.14 17 1 0.03 -0.04 -0.04 0.14 -0.18 -0.19 -0.07 0.09 0.08 18 1 0.00 0.01 -0.04 -0.01 0.00 -0.08 -0.01 0.01 -0.12 19 1 0.00 0.00 0.00 0.03 0.06 -0.02 -0.01 -0.03 0.01 43 44 45 A A A Frequencies -- 3027.1897 3030.8304 3042.4927 Red. masses -- 1.0719 1.0701 1.0808 Frc consts -- 5.7877 5.7918 5.8945 IR Inten -- 26.0638 11.2855 45.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 -0.01 -0.01 0.02 0.02 0.03 2 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 -0.03 0.03 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.01 0.03 0.03 0.00 -0.01 -0.01 6 6 0.00 0.00 -0.03 0.03 0.00 -0.05 -0.01 0.00 -0.01 7 1 -0.08 0.00 -0.03 -0.37 0.00 -0.10 0.14 0.00 0.03 8 1 0.03 -0.03 0.39 0.06 -0.05 0.65 0.00 0.00 0.03 9 1 -0.01 0.01 -0.02 -0.02 0.02 -0.05 0.01 -0.01 0.02 10 1 0.05 -0.12 -0.10 0.14 -0.34 -0.27 -0.04 0.11 0.08 11 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.04 0.06 -0.12 0.02 -0.03 0.06 0.03 -0.04 0.07 14 1 -0.04 0.05 0.08 0.02 -0.03 -0.04 0.00 0.00 0.00 15 1 -0.03 -0.08 0.00 0.01 0.04 0.00 0.01 0.03 0.00 16 1 0.02 -0.05 0.10 -0.01 0.03 -0.06 -0.03 0.09 -0.21 17 1 -0.24 0.33 0.30 0.16 -0.22 -0.20 0.34 -0.45 -0.41 18 1 -0.04 0.06 -0.65 0.01 -0.02 0.17 -0.03 0.05 -0.51 19 1 -0.11 -0.22 0.08 0.10 0.19 -0.06 -0.16 -0.31 0.10 46 47 48 A A A Frequencies -- 3046.9108 3065.8506 3076.6272 Red. masses -- 1.0842 1.0996 1.0964 Frc consts -- 5.9301 6.0895 6.1148 IR Inten -- 65.6046 31.3959 60.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.03 0.00 0.00 0.00 -0.05 0.00 -0.02 7 1 -0.30 0.00 -0.08 0.01 0.00 0.00 0.59 0.00 0.13 8 1 0.03 -0.03 0.38 0.00 0.00 0.01 0.00 -0.01 0.16 9 1 0.07 -0.06 0.19 0.00 0.00 0.00 0.02 -0.01 0.06 10 1 -0.24 0.62 0.49 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.23 0.32 -0.57 -0.01 0.01 -0.01 14 1 0.00 0.00 0.00 0.27 -0.38 -0.54 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.08 17 1 -0.01 0.02 0.02 0.03 -0.04 -0.03 0.00 -0.01 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.27 19 1 0.08 0.14 -0.05 -0.01 -0.02 0.01 0.33 0.62 -0.18 49 50 51 A A A Frequencies -- 3081.1335 3117.7761 3144.6637 Red. masses -- 1.1053 1.0993 1.0892 Frc consts -- 6.1822 6.2958 6.3464 IR Inten -- 64.7409 21.6077 38.7346 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.08 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.59 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.03 -0.04 0.47 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.03 -0.03 0.10 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.02 0.05 0.04 0.00 -0.01 0.00 -0.02 0.04 0.03 11 1 0.00 -0.01 0.00 -0.05 -0.09 0.01 0.49 0.86 -0.06 12 6 0.00 0.00 0.00 -0.01 -0.09 0.00 0.00 -0.01 0.00 13 1 0.00 -0.01 0.01 -0.08 0.09 -0.21 0.00 0.01 -0.01 14 1 0.00 0.01 0.01 -0.10 0.12 0.21 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.34 0.85 -0.02 0.04 0.09 0.00 16 1 0.01 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.03 0.03 0.03 0.00 0.01 0.01 0.01 -0.01 -0.01 18 1 0.03 -0.03 0.42 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.20 -0.38 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.74044 803.908031124.12751 X 0.99999 -0.00526 0.00092 Y 0.00526 0.99998 -0.00185 Z -0.00091 0.00185 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21453 0.10774 0.07705 Rotational constants (GHZ): 4.47005 2.24496 1.60546 Zero-point vibrational energy 459367.7 (Joules/Mol) 109.79151 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.67 267.22 364.37 437.57 477.51 (Kelvin) 619.80 635.02 726.83 904.07 1109.89 1181.56 1209.87 1252.40 1305.00 1364.08 1413.69 1476.25 1528.88 1541.13 1598.61 1605.26 1696.50 1699.75 1745.42 1844.51 1884.23 1946.49 1994.99 2006.03 2016.14 2034.19 2074.88 2164.30 2171.65 2175.56 2186.04 2191.53 2204.01 2520.69 4314.87 4315.28 4349.20 4355.45 4360.68 4377.46 4383.82 4411.07 4426.57 4433.06 4485.78 4524.46 Zero-point correction= 0.174964 (Hartree/Particle) Thermal correction to Energy= 0.181969 Thermal correction to Enthalpy= 0.182913 Thermal correction to Gibbs Free Energy= 0.144366 Sum of electronic and zero-point Energies= -273.793030 Sum of electronic and thermal Energies= -273.786026 Sum of electronic and thermal Enthalpies= -273.785082 Sum of electronic and thermal Free Energies= -273.823628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.187 27.079 81.128 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.392 Vibrational 112.410 21.117 14.137 Vibration 1 0.611 1.925 2.971 Vibration 2 0.632 1.859 2.270 Vibration 3 0.664 1.757 1.708 Vibration 4 0.695 1.666 1.394 Vibration 5 0.714 1.612 1.251 Vibration 6 0.792 1.403 0.856 Vibration 7 0.801 1.380 0.822 Vibration 8 0.860 1.239 0.645 Q Log10(Q) Ln(Q) Total Bot 0.394637D-66 -66.403803 -152.900406 Total V=0 0.118532D+15 14.073837 32.406206 Vib (Bot) 0.492935D-79 -79.307210 -182.611600 Vib (Bot) 1 0.158894D+01 0.201107 0.463065 Vib (Bot) 2 0.107926D+01 0.033126 0.076275 Vib (Bot) 3 0.769468D+00 -0.113809 -0.262056 Vib (Bot) 4 0.623863D+00 -0.204911 -0.471825 Vib (Bot) 5 0.562328D+00 -0.250010 -0.575670 Vib (Bot) 6 0.404219D+00 -0.393383 -0.905798 Vib (Bot) 7 0.391251D+00 -0.407545 -0.938407 Vib (Bot) 8 0.323846D+00 -0.489662 -1.127489 Vib (V=0) 0.148057D+02 1.170429 2.695013 Vib (V=0) 1 0.216575D+01 0.335608 0.772766 Vib (V=0) 2 0.168945D+01 0.227746 0.524405 Vib (V=0) 3 0.141765D+01 0.151569 0.349000 Vib (V=0) 4 0.129950D+01 0.113777 0.261982 Vib (V=0) 5 0.125247D+01 0.097768 0.225118 Vib (V=0) 6 0.114296D+01 0.058030 0.133618 Vib (V=0) 7 0.113488D+01 0.054951 0.126530 Vib (V=0) 8 0.109571D+01 0.039697 0.091407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370253D+08 7.568499 17.427113 Rotational 0.216226D+06 5.334909 12.284081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001891 0.000006413 -0.000008969 2 6 -0.000016977 -0.000015105 0.000008033 3 6 0.000021749 0.000009822 -0.000004176 4 6 -0.000005684 -0.000000271 0.000012125 5 6 0.000002563 0.000006641 -0.000017298 6 6 -0.000008968 -0.000007804 0.000002687 7 1 -0.000000426 -0.000000423 0.000000226 8 1 -0.000001945 0.000000953 0.000000913 9 1 -0.000004486 -0.000005933 -0.000002883 10 1 -0.000002414 -0.000008849 -0.000001463 11 1 0.000001854 -0.000000319 -0.000003950 12 6 0.000003822 -0.000005163 0.000003300 13 1 0.000003058 0.000001417 0.000000356 14 1 0.000001549 0.000001421 0.000000628 15 1 0.000006900 0.000001684 -0.000002731 16 1 0.000004799 0.000007578 -0.000002389 17 1 0.000001188 0.000010007 0.000007169 18 1 -0.000001763 -0.000001631 0.000003298 19 1 -0.000002927 -0.000000440 0.000005123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021749 RMS 0.000006705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012823 RMS 0.000002617 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 --- 0.00230 0.00265 0.00432 0.00858 0.01341 Eigenvalues --- 0.01635 0.02774 0.03103 0.04050 0.04068 Eigenvalues --- 0.04190 0.04421 0.04748 0.05758 0.05901 Eigenvalues --- 0.06142 0.06163 0.07123 0.07729 0.08072 Eigenvalues --- 0.08392 0.09212 0.10451 0.10499 0.12336 Eigenvalues --- 0.12686 0.13983 0.14875 0.17837 0.18676 Eigenvalues --- 0.20466 0.21292 0.25572 0.25884 0.26478 Eigenvalues --- 0.29627 0.29653 0.31575 0.31894 0.31989 Eigenvalues --- 0.32707 0.32750 0.32857 0.33178 0.33329 Eigenvalues --- 0.33581 0.33762 0.33992 0.34613 0.35158 Eigenvalues --- 0.58409 Angle between quadratic step and forces= 68.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030895 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90261 0.00001 0.00000 0.00001 0.00001 2.90263 R2 2.89730 0.00000 0.00000 -0.00001 -0.00001 2.89729 R3 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 R4 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R5 2.86513 0.00001 0.00000 0.00006 0.00006 2.86520 R6 2.08321 0.00000 0.00000 0.00001 0.00001 2.08322 R7 2.07848 -0.00001 0.00000 -0.00003 -0.00003 2.07845 R8 2.53264 -0.00001 0.00000 -0.00002 -0.00002 2.53262 R9 2.84820 0.00000 0.00000 0.00001 0.00001 2.84822 R10 2.85261 0.00001 0.00000 0.00004 0.00004 2.85265 R11 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R12 2.90284 0.00000 0.00000 0.00001 0.00001 2.90285 R13 2.08305 0.00000 0.00000 0.00001 0.00001 2.08306 R14 2.07706 -0.00001 0.00000 -0.00002 -0.00002 2.07704 R15 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R16 2.07700 0.00000 0.00000 0.00001 0.00001 2.07701 R17 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 R18 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R19 2.06907 0.00000 0.00000 0.00001 0.00001 2.06907 A1 1.93471 0.00000 0.00000 -0.00008 -0.00008 1.93463 A2 1.90654 0.00000 0.00000 0.00000 0.00000 1.90655 A3 1.92129 0.00000 0.00000 0.00000 0.00000 1.92130 A4 1.90370 0.00000 0.00000 0.00003 0.00003 1.90373 A5 1.93376 0.00000 0.00000 0.00002 0.00002 1.93379 A6 1.86217 0.00000 0.00000 0.00002 0.00002 1.86220 A7 1.97319 0.00000 0.00000 -0.00006 -0.00006 1.97313 A8 1.91900 0.00000 0.00000 -0.00010 -0.00010 1.91890 A9 1.91938 0.00000 0.00000 0.00011 0.00011 1.91949 A10 1.90234 0.00000 0.00000 -0.00004 -0.00004 1.90231 A11 1.90887 0.00000 0.00000 0.00005 0.00005 1.90893 A12 1.83596 0.00000 0.00000 0.00004 0.00004 1.83600 A13 2.12287 0.00000 0.00000 -0.00002 -0.00002 2.12285 A14 2.02725 0.00000 0.00000 -0.00001 -0.00001 2.02724 A15 2.13305 0.00000 0.00000 0.00003 0.00003 2.13308 A16 2.17389 0.00000 0.00000 0.00000 0.00000 2.17389 A17 2.07492 0.00000 0.00000 0.00002 0.00002 2.07493 A18 2.03437 0.00000 0.00000 -0.00001 -0.00001 2.03436 A19 1.95876 0.00000 0.00000 0.00002 0.00002 1.95877 A20 1.91112 0.00000 0.00000 -0.00006 -0.00006 1.91106 A21 1.91303 0.00000 0.00000 0.00001 0.00001 1.91304 A22 1.91718 0.00000 0.00000 -0.00002 -0.00002 1.91717 A23 1.92181 0.00000 0.00000 0.00004 0.00004 1.92185 A24 1.83808 0.00000 0.00000 0.00001 0.00001 1.83809 A25 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 A26 1.93334 0.00000 0.00000 0.00005 0.00005 1.93339 A27 1.90372 0.00000 0.00000 -0.00002 -0.00002 1.90369 A28 1.92467 0.00000 0.00000 -0.00004 -0.00004 1.92463 A29 1.90709 0.00000 0.00000 0.00001 0.00001 1.90710 A30 1.86359 0.00000 0.00000 -0.00001 -0.00001 1.86358 A31 1.93979 0.00000 0.00000 0.00002 0.00002 1.93981 A32 1.94207 0.00000 0.00000 -0.00005 -0.00005 1.94202 A33 1.95197 0.00000 0.00000 0.00000 0.00000 1.95197 A34 1.85598 0.00000 0.00000 -0.00001 -0.00001 1.85597 A35 1.88384 0.00000 0.00000 0.00003 0.00003 1.88386 A36 1.88629 0.00000 0.00000 0.00001 0.00001 1.88630 D1 -0.78261 0.00000 0.00000 -0.00037 -0.00037 -0.78298 D2 1.34778 0.00000 0.00000 -0.00053 -0.00053 1.34725 D3 -2.92172 0.00000 0.00000 -0.00048 -0.00048 -2.92219 D4 1.31557 0.00000 0.00000 -0.00038 -0.00038 1.31519 D5 -2.83722 0.00000 0.00000 -0.00054 -0.00054 -2.83777 D6 -0.82353 0.00000 0.00000 -0.00049 -0.00049 -0.82402 D7 -2.92833 0.00000 0.00000 -0.00035 -0.00035 -2.92868 D8 -0.79795 0.00000 0.00000 -0.00051 -0.00051 -0.79845 D9 1.21575 0.00000 0.00000 -0.00046 -0.00046 1.21529 D10 1.05399 0.00000 0.00000 0.00012 0.00012 1.05411 D11 -3.08995 0.00000 0.00000 0.00011 0.00011 -3.08985 D12 -1.04365 0.00000 0.00000 0.00011 0.00011 -1.04354 D13 -1.04589 0.00000 0.00000 0.00014 0.00014 -1.04575 D14 1.09335 0.00000 0.00000 0.00013 0.00013 1.09349 D15 3.13965 0.00000 0.00000 0.00014 0.00014 3.13979 D16 -3.09070 0.00000 0.00000 0.00008 0.00008 -3.09062 D17 -0.95146 0.00000 0.00000 0.00007 0.00007 -0.95139 D18 1.09484 0.00000 0.00000 0.00008 0.00008 1.09492 D19 0.25379 0.00000 0.00000 0.00045 0.00045 0.25423 D20 -2.89451 0.00000 0.00000 0.00056 0.00056 -2.89395 D21 -1.88591 0.00000 0.00000 0.00064 0.00064 -1.88527 D22 1.24898 0.00001 0.00000 0.00075 0.00075 1.24973 D23 2.39874 0.00000 0.00000 0.00058 0.00058 2.39932 D24 -0.74956 0.00001 0.00000 0.00069 0.00069 -0.74887 D25 0.02056 0.00000 0.00000 -0.00023 -0.00023 0.02034 D26 -3.12413 0.00000 0.00000 -0.00006 -0.00006 -3.12419 D27 -3.11391 0.00000 0.00000 -0.00034 -0.00034 -3.11426 D28 0.02458 0.00000 0.00000 -0.00018 -0.00018 0.02440 D29 -1.00311 0.00000 0.00000 0.00034 0.00034 -1.00276 D30 1.06179 0.00000 0.00000 0.00031 0.00031 1.06211 D31 -3.10988 0.00000 0.00000 0.00029 0.00029 -3.10959 D32 2.13174 0.00000 0.00000 0.00046 0.00046 2.13219 D33 -2.08655 0.00000 0.00000 0.00043 0.00043 -2.08612 D34 0.02496 0.00000 0.00000 0.00041 0.00041 0.02537 D35 0.24559 0.00000 0.00000 -0.00007 -0.00007 0.24552 D36 -1.88828 0.00000 0.00000 -0.00001 -0.00001 -1.88829 D37 2.38671 0.00000 0.00000 0.00000 0.00000 2.38672 D38 -2.89297 0.00000 0.00000 -0.00023 -0.00023 -2.89320 D39 1.25635 0.00000 0.00000 -0.00017 -0.00017 1.25617 D40 -0.75184 0.00000 0.00000 -0.00016 -0.00016 -0.75201 D41 -0.76925 0.00000 0.00000 0.00010 0.00010 -0.76915 D42 -2.91355 0.00000 0.00000 0.00006 0.00006 -2.91349 D43 1.32637 0.00000 0.00000 0.00008 0.00008 1.32646 D44 1.36117 0.00000 0.00000 0.00002 0.00002 1.36119 D45 -0.78313 0.00000 0.00000 -0.00002 -0.00002 -0.78315 D46 -2.82639 0.00000 0.00000 0.00000 0.00000 -2.82639 D47 -2.90541 0.00000 0.00000 0.00005 0.00005 -2.90536 D48 1.23348 0.00000 0.00000 0.00001 0.00001 1.23348 D49 -0.80979 0.00000 0.00000 0.00003 0.00003 -0.80976 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.181829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5332 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,19) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5162 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0999 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3402 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5072 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5095 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0991 -DE/DX = 0.0 ! ! R15 R(6,7) 1.097 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0991 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0993 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8509 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2369 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.0819 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0738 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.7966 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.6947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0553 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.9504 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.9722 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.9961 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.3704 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.1928 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.6316 -DE/DX = 0.0 ! ! A14 A(2,3,12) 116.1526 -DE/DX = 0.0 ! ! A15 A(4,3,12) 122.2146 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.5548 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.8841 -DE/DX = 0.0 ! ! A18 A(5,4,11) 116.5608 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.2286 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.4991 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.6087 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.8466 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.1113 -DE/DX = 0.0 ! ! A24 A(9,5,10) 105.3141 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.5816 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.772 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.0749 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.2752 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.268 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7757 -DE/DX = 0.0 ! ! A31 A(3,12,13) 111.1416 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.2722 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.8395 -DE/DX = 0.0 ! ! A34 A(13,12,14) 106.3398 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.936 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.0764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.8402 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 77.2219 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -167.402 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 75.3769 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -162.5609 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -47.1849 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -167.7811 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -45.7189 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 69.6572 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 60.3893 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.0413 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -59.797 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -59.925 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 62.6445 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 179.8888 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) -177.0843 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -54.5148 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 62.7295 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 14.5409 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -165.8433 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) -108.0545 -DE/DX = 0.0 ! ! D22 D(16,2,3,12) 71.5613 -DE/DX = 0.0 ! ! D23 D(17,2,3,4) 137.4374 -DE/DX = 0.0 ! ! D24 D(17,2,3,12) -42.9468 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.1782 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) -178.9994 -DE/DX = 0.0 ! ! D27 D(12,3,4,5) -178.4141 -DE/DX = 0.0 ! ! D28 D(12,3,4,11) 1.4082 -DE/DX = 0.0 ! ! D29 D(2,3,12,13) -57.4738 -DE/DX = 0.0 ! ! D30 D(2,3,12,14) 60.8362 -DE/DX = 0.0 ! ! D31 D(2,3,12,15) -178.1833 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 122.1396 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) -119.5504 -DE/DX = 0.0 ! ! D34 D(4,3,12,15) 1.4301 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 14.0711 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -108.1906 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 136.7487 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -165.755 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 71.9833 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) -43.0774 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -44.0749 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -166.9339 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 75.9956 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 77.9892 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -44.8698 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -161.9403 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) -166.4679 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) 70.6731 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 15 19:33:07 2017.