Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557332/Gau-17384.inp" -scrdir="/scratch/webmo-13362/557332/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17385. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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 methylenecyclohexane -------------------------- 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 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 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 1.53664 B2 1.53664 B3 1.53586 B4 1.50981 B5 1.53586 B6 1.11556 B7 1.1151 B8 1.34165 B9 1.10144 B10 1.10144 B11 1.1151 B12 1.11556 B13 1.11641 B14 1.11665 B15 1.11615 B16 1.11667 B17 1.11641 B18 1.11665 A1 111.01272 A2 110.94029 A3 109.50958 A4 110.94029 A5 109.93478 A6 110.04395 A7 122.64976 A8 121.38292 A9 121.38292 A10 110.04395 A11 109.93478 A12 109.31964 A13 110.01359 A14 109.46733 A15 109.87723 A16 109.31964 A17 110.01359 D1 56.55914 D2 -54.77403 D3 -56.55914 D4 177.63927 D5 -64.47061 D6 123.63469 D7 -179.7985 D8 0.17995 D9 64.47061 D10 -177.63927 D11 -64.18365 D12 178.43652 D13 64.40053 D14 -178.30666 D15 64.18365 D16 -178.43652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 estimate D2E/DX2 ! ! R2 R(1,6) 1.5359 estimate D2E/DX2 ! ! R3 R(1,18) 1.1164 estimate D2E/DX2 ! ! R4 R(1,19) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5366 estimate D2E/DX2 ! ! R6 R(2,16) 1.1161 estimate D2E/DX2 ! ! R7 R(2,17) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5359 estimate D2E/DX2 ! ! R9 R(3,14) 1.1164 estimate D2E/DX2 ! ! R10 R(3,15) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5098 estimate D2E/DX2 ! ! R12 R(4,12) 1.1151 estimate D2E/DX2 ! ! R13 R(4,13) 1.1156 estimate D2E/DX2 ! ! R14 R(5,6) 1.5098 estimate D2E/DX2 ! ! R15 R(5,9) 1.3416 estimate D2E/DX2 ! ! R16 R(6,7) 1.1156 estimate D2E/DX2 ! ! R17 R(6,8) 1.1151 estimate D2E/DX2 ! ! R18 R(9,10) 1.1014 estimate D2E/DX2 ! ! R19 R(9,11) 1.1014 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9403 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.3196 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.0136 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.4083 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.9453 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.1309 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.0127 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4673 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.8772 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4673 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.8772 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.0529 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9403 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.3196 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.0136 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.4083 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.9453 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1309 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.5096 estimate D2E/DX2 ! ! A20 A(3,4,12) 110.0439 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.9348 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.5502 estimate D2E/DX2 ! ! A23 A(5,4,13) 111.5303 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.2328 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.6995 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.6498 estimate D2E/DX2 ! ! A27 A(6,5,9) 122.6498 estimate D2E/DX2 ! ! A28 A(1,6,5) 109.5096 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.9348 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.0439 estimate D2E/DX2 ! ! A31 A(5,6,7) 111.5303 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.5502 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.2328 estimate D2E/DX2 ! ! A34 A(5,9,10) 121.3829 estimate D2E/DX2 ! ! A35 A(5,9,11) 121.3829 estimate D2E/DX2 ! ! A36 A(10,9,11) 117.2341 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.5591 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 64.4005 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -178.3067 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 64.1836 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -174.8567 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -57.5639 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -178.4365 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -57.4768 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 59.816 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.774 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.6393 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.4706 estimate D2E/DX2 ! ! D13 D(18,1,6,5) -65.9163 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 56.949 estimate D2E/DX2 ! ! D15 D(18,1,6,8) 174.8391 estimate D2E/DX2 ! ! D16 D(19,1,6,5) 176.6913 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -60.4435 estimate D2E/DX2 ! ! D18 D(19,1,6,8) 57.4467 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.5591 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -64.1836 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 178.4365 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -64.4005 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 174.8567 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 57.4768 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 178.3067 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 57.5639 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -59.816 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.774 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 64.4706 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -177.6393 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 65.9163 estimate D2E/DX2 ! ! D32 D(14,3,4,12) -174.8391 estimate D2E/DX2 ! ! D33 D(14,3,4,13) -56.949 estimate D2E/DX2 ! ! D34 D(15,3,4,5) -176.6913 estimate D2E/DX2 ! ! D35 D(15,3,4,12) -57.4467 estimate D2E/DX2 ! ! D36 D(15,3,4,13) 60.4435 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 56.0118 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -123.6347 estimate D2E/DX2 ! ! D39 D(12,4,5,6) -64.1497 estimate D2E/DX2 ! ! D40 D(12,4,5,9) 116.2038 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 177.9249 estimate D2E/DX2 ! ! D42 D(13,4,5,9) -1.7216 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -56.0118 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -177.9249 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 64.1497 estimate D2E/DX2 ! ! D46 D(9,5,6,1) 123.6347 estimate D2E/DX2 ! ! D47 D(9,5,6,7) 1.7216 estimate D2E/DX2 ! ! D48 D(9,5,6,8) -116.2038 estimate D2E/DX2 ! ! D49 D(4,5,9,10) -0.18 estimate D2E/DX2 ! ! D50 D(4,5,9,11) 179.7985 estimate D2E/DX2 ! ! D51 D(6,5,9,10) -179.7985 estimate D2E/DX2 ! ! D52 D(6,5,9,11) 0.18 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.536639 3 6 0 1.434453 0.000000 2.087639 4 6 0 2.230307 1.196964 1.546553 5 6 0 2.181736 1.194091 0.037530 6 6 0 0.790478 1.196964 -0.548910 7 1 0 0.815911 1.157089 -1.663468 8 1 0 0.287307 2.150386 -0.263850 9 6 0 3.287467 1.182389 -0.722238 10 1 0 4.292695 1.177210 -0.272062 11 1 0 3.227678 1.177210 -1.822040 12 1 0 1.783779 2.150386 1.914048 13 1 0 3.279868 1.157089 1.922463 14 1 0 1.943760 -0.948396 1.791783 15 1 0 1.415122 0.028627 3.203758 16 1 0 -0.541359 0.902410 1.908616 17 1 0 -0.552563 -0.893018 1.916314 18 1 0 0.458807 -0.948396 -0.369352 19 1 0 -1.048829 0.028627 -0.382167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536639 0.000000 3 C 2.532961 1.536639 0.000000 4 C 2.966281 2.531223 1.535865 0.000000 5 C 2.487415 2.903989 2.487415 1.509808 0.000000 6 C 1.535865 2.531223 2.966281 2.542454 1.509808 7 H 2.184420 3.499321 3.973947 3.508039 2.181797 8 H 2.185480 2.819302 3.386681 2.821670 2.143406 9 C 3.567508 4.160289 3.567508 2.503040 1.341650 10 H 4.459492 4.804628 3.888902 2.749763 2.133607 11 H 3.888902 4.804628 4.459492 3.513198 2.133607 12 H 3.386681 2.819302 2.185480 1.115102 2.143406 13 H 3.973947 3.499321 2.184420 1.115561 2.181797 14 H 2.808585 2.177788 1.116414 2.178260 2.779261 15 H 3.502492 2.186933 1.116653 2.185375 3.459914 16 H 2.179502 1.116146 2.179502 2.810691 3.316819 17 H 2.185193 1.116674 2.185193 3.499873 3.919470 18 H 1.116414 2.177788 2.808585 3.378088 2.779261 19 H 1.116653 2.186933 3.502492 3.979662 3.459914 6 7 8 9 10 6 C 0.000000 7 H 1.115561 0.000000 8 H 1.115102 1.795826 0.000000 9 C 2.503040 2.644833 3.185608 0.000000 10 H 3.513198 3.744922 4.121926 1.101439 0.000000 11 H 2.749763 2.417057 3.467104 1.101439 1.880610 12 H 2.821670 3.836929 2.642474 3.185608 3.467104 13 H 3.508039 4.350860 3.836929 2.644833 2.417057 14 H 3.378088 4.200461 4.070862 3.558946 3.780893 15 H 3.979662 5.032133 4.218783 4.500031 4.656285 16 H 2.810691 3.829729 2.638889 4.653997 5.310268 17 H 3.499873 4.346320 3.836770 5.100500 5.705379 18 H 2.178260 2.497064 3.105317 3.558946 4.384788 19 H 2.185375 2.528323 2.510203 4.500031 5.464727 11 12 13 14 15 11 H 0.000000 12 H 4.121926 0.000000 13 H 3.744922 1.795826 0.000000 14 H 4.384788 3.105317 2.497064 0.000000 15 H 5.464727 2.510203 2.528323 1.796582 0.000000 16 H 5.310268 2.638889 3.829729 3.100799 2.503739 17 H 5.705379 3.836770 4.346320 2.500041 2.525614 18 H 3.780893 4.070862 4.200461 2.622135 3.825732 19 H 4.656285 4.218783 5.032133 3.825732 4.350852 16 17 18 19 16 H 0.000000 17 H 1.795480 0.000000 18 H 3.100799 2.500041 0.000000 19 H 2.503739 2.525614 1.796582 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218557 -1.025475 1.266481 2 6 0 0.896761 -1.570751 0.000000 3 6 0 0.218557 -1.025475 -1.266481 4 6 0 0.218557 0.510382 -1.271227 5 6 0 -0.418059 1.018535 -0.000000 6 6 0 0.218557 0.510382 1.271227 7 1 0 -0.314681 0.887940 2.175430 8 1 0 1.264979 0.892420 1.321237 9 6 0 -1.470961 1.850053 -0.000000 10 1 0 -1.921206 2.205404 -0.940305 11 1 0 -1.921206 2.205404 0.940305 12 1 0 1.264979 0.892420 -1.321237 13 1 0 -0.314681 0.887940 -2.175430 14 1 0 -0.833422 -1.396597 -1.311068 15 1 0 0.741517 -1.409202 -2.175426 16 1 0 1.974110 -1.279032 0.000000 17 1 0 0.859700 -2.686809 0.000000 18 1 0 -0.833422 -1.396597 1.311068 19 1 0 0.741517 -1.409202 2.175426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0393404 2.4957687 1.7570643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.0873005249 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.218557 -1.025475 1.266481 2 C 2 1.9255 1.100 0.896761 -1.570751 0.000000 3 C 3 1.9255 1.100 0.218557 -1.025475 -1.266481 4 C 4 1.9255 1.100 0.218557 0.510382 -1.271227 5 C 5 1.9255 1.100 -0.418059 1.018535 -0.000000 6 C 6 1.9255 1.100 0.218557 0.510382 1.271227 7 H 7 1.4430 1.100 -0.314681 0.887940 2.175430 8 H 8 1.4430 1.100 1.264979 0.892420 1.321237 9 C 9 1.9255 1.100 -1.470961 1.850053 -0.000000 10 H 10 1.4430 1.100 -1.921206 2.205404 -0.940305 11 H 11 1.4430 1.100 -1.921206 2.205404 0.940305 12 H 12 1.4430 1.100 1.264979 0.892420 -1.321237 13 H 13 1.4430 1.100 -0.314681 0.887940 -2.175430 14 H 14 1.4430 1.100 -0.833422 -1.396597 -1.311068 15 H 15 1.4430 1.100 0.741517 -1.409202 -2.175426 16 H 16 1.4430 1.100 1.974110 -1.279032 0.000000 17 H 17 1.4430 1.100 0.859700 -2.686809 0.000000 18 H 18 1.4430 1.100 -0.833422 -1.396597 1.311068 19 H 19 1.4430 1.100 0.741517 -1.409202 2.175426 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.35D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess 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") (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") (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 of the initial guess is 1-A'. 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. Inv3: Mode=1 IEnd= 5647152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1272 249. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 993 327. Error on total polarization charges = 0.01563 SCF Done: E(RB3LYP) = -274.042842664 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0061 ********************************************************************** 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") (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") (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 -- -10.17999 -10.17167 -10.17166 -10.16921 -10.16920 Alpha occ. eigenvalues -- -10.16713 -10.15848 -0.84001 -0.76327 -0.74387 Alpha occ. eigenvalues -- -0.66993 -0.61036 -0.57446 -0.52351 -0.47331 Alpha occ. eigenvalues -- -0.45472 -0.43875 -0.41928 -0.41615 -0.38456 Alpha occ. eigenvalues -- -0.38332 -0.35797 -0.33853 -0.33160 -0.31556 Alpha occ. eigenvalues -- -0.30411 -0.25092 Alpha virt. eigenvalues -- -0.00881 0.01039 0.02150 0.02366 0.03316 Alpha virt. eigenvalues -- 0.04319 0.04509 0.05580 0.05630 0.06327 Alpha virt. eigenvalues -- 0.07773 0.08393 0.08679 0.09593 0.09697 Alpha virt. eigenvalues -- 0.10505 0.10577 0.12519 0.13446 0.13787 Alpha virt. eigenvalues -- 0.14952 0.15336 0.15389 0.17263 0.17632 Alpha virt. eigenvalues -- 0.18121 0.18648 0.19107 0.19319 0.20148 Alpha virt. eigenvalues -- 0.20333 0.20542 0.22045 0.22505 0.22637 Alpha virt. eigenvalues -- 0.23642 0.25191 0.25554 0.25845 0.27247 Alpha virt. eigenvalues -- 0.28336 0.29942 0.30060 0.30964 0.32523 Alpha virt. eigenvalues -- 0.33262 0.34527 0.37284 0.41821 0.43381 Alpha virt. eigenvalues -- 0.43553 0.44450 0.46015 0.46078 0.49924 Alpha virt. eigenvalues -- 0.51101 0.52184 0.52218 0.54142 0.55805 Alpha virt. eigenvalues -- 0.56234 0.57476 0.57775 0.59443 0.61612 Alpha virt. eigenvalues -- 0.61713 0.62883 0.63898 0.64360 0.65484 Alpha virt. eigenvalues -- 0.66086 0.66610 0.68132 0.68596 0.69630 Alpha virt. eigenvalues -- 0.71127 0.71536 0.72064 0.72572 0.72889 Alpha virt. eigenvalues -- 0.74822 0.75784 0.79270 0.82498 0.84173 Alpha virt. eigenvalues -- 0.85884 0.86684 0.86771 0.88107 0.89255 Alpha virt. eigenvalues -- 0.93906 0.96240 0.97506 1.02190 1.05030 Alpha virt. eigenvalues -- 1.07084 1.10542 1.10729 1.13697 1.13918 Alpha virt. eigenvalues -- 1.17404 1.23189 1.24486 1.25422 1.27182 Alpha virt. eigenvalues -- 1.28680 1.28782 1.30189 1.32164 1.33706 Alpha virt. eigenvalues -- 1.35100 1.36019 1.37600 1.38739 1.39494 Alpha virt. eigenvalues -- 1.40804 1.42106 1.45034 1.51117 1.51569 Alpha virt. eigenvalues -- 1.53214 1.55982 1.60757 1.71841 1.73388 Alpha virt. eigenvalues -- 1.75820 1.77214 1.77284 1.81702 1.85917 Alpha virt. eigenvalues -- 1.88760 1.90272 1.92812 1.94395 1.96787 Alpha virt. eigenvalues -- 2.02126 2.05341 2.11051 2.12810 2.16539 Alpha virt. eigenvalues -- 2.17810 2.18890 2.21827 2.24552 2.25590 Alpha virt. eigenvalues -- 2.29359 2.29475 2.31524 2.32383 2.33589 Alpha virt. eigenvalues -- 2.36757 2.41478 2.41581 2.42348 2.47284 Alpha virt. eigenvalues -- 2.52050 2.53173 2.55925 2.61684 2.73050 Alpha virt. eigenvalues -- 2.73379 2.74174 2.77859 2.79789 2.80651 Alpha virt. eigenvalues -- 2.83516 2.83578 2.87096 2.87126 2.88899 Alpha virt. eigenvalues -- 2.90823 2.94400 2.95527 2.97496 2.99026 Alpha virt. eigenvalues -- 3.02137 3.19132 3.24303 3.24805 3.26056 Alpha virt. eigenvalues -- 3.29185 3.30585 3.31495 3.35306 3.39461 Alpha virt. eigenvalues -- 3.39557 3.41885 3.43991 3.47682 3.48202 Alpha virt. eigenvalues -- 3.50655 3.51984 3.55245 3.55565 3.58397 Alpha virt. eigenvalues -- 3.61461 3.62201 3.63868 3.65406 3.66908 Alpha virt. eigenvalues -- 3.67381 3.69522 3.70258 3.72030 3.72108 Alpha virt. eigenvalues -- 3.74707 3.76509 3.77497 3.82846 3.85496 Alpha virt. eigenvalues -- 3.95332 3.98497 4.01552 4.05570 4.11196 Alpha virt. eigenvalues -- 4.18109 4.19795 4.20023 4.23352 4.25865 Alpha virt. eigenvalues -- 4.33506 4.40047 4.42145 4.49972 4.52625 Alpha virt. eigenvalues -- 4.60616 4.90836 23.77630 23.85198 23.94872 Alpha virt. eigenvalues -- 23.97218 24.03639 24.04864 24.15866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089736 0.205201 -0.023371 0.057121 0.011653 0.131219 2 C 0.205201 5.237073 0.205201 0.008207 -0.010315 0.008207 3 C -0.023371 0.205201 5.089736 0.131219 0.011653 0.057121 4 C 0.057121 0.008207 0.131219 5.479339 0.298168 -0.329216 5 C 0.011653 -0.010315 0.011653 0.298168 4.794101 0.298168 6 C 0.131219 0.008207 0.057121 -0.329216 0.298168 5.479339 7 H -0.022290 0.013096 -0.005411 0.019551 -0.030952 0.402393 8 H -0.060668 -0.009233 0.007996 -0.027623 -0.071662 0.455038 9 C 0.024586 -0.071517 0.024586 -0.079637 0.346697 -0.079637 10 H -0.003058 0.000351 0.000193 -0.022890 -0.028206 0.026073 11 H 0.000193 0.000351 -0.003058 0.026073 -0.028206 -0.022890 12 H 0.007996 -0.009233 -0.060668 0.455038 -0.071662 -0.027623 13 H -0.005411 0.013096 -0.022290 0.402393 -0.030952 0.019551 14 H -0.004109 -0.061206 0.460989 -0.081979 -0.004374 0.012438 15 H 0.014115 -0.037747 0.401539 -0.020773 0.004917 -0.005693 16 H -0.054558 0.448859 -0.054558 -0.008365 0.004003 -0.008365 17 H -0.044941 0.420032 -0.044941 0.018326 -0.009236 0.018326 18 H 0.460989 -0.061206 -0.004109 0.012438 -0.004374 -0.081979 19 H 0.401539 -0.037747 0.014115 -0.005693 0.004917 -0.020773 7 8 9 10 11 12 1 C -0.022290 -0.060668 0.024586 -0.003058 0.000193 0.007996 2 C 0.013096 -0.009233 -0.071517 0.000351 0.000351 -0.009233 3 C -0.005411 0.007996 0.024586 0.000193 -0.003058 -0.060668 4 C 0.019551 -0.027623 -0.079637 -0.022890 0.026073 0.455038 5 C -0.030952 -0.071662 0.346697 -0.028206 -0.028206 -0.071662 6 C 0.402393 0.455038 -0.079637 0.026073 -0.022890 -0.027623 7 H 0.595566 -0.036071 -0.034272 0.000112 0.004549 -0.000024 8 H -0.036071 0.583200 0.033854 -0.000545 0.000465 0.000845 9 C -0.034272 0.033854 5.538206 0.391856 0.391856 0.033854 10 H 0.000112 -0.000545 0.391856 0.569280 -0.037863 0.000465 11 H 0.004549 0.000465 0.391856 -0.037863 0.569280 -0.000545 12 H -0.000024 0.000845 0.033854 0.000465 -0.000545 0.583200 13 H -0.000351 -0.000024 -0.034272 0.004549 0.000112 -0.036071 14 H -0.000044 -0.000341 0.017156 0.000254 -0.000107 0.007190 15 H 0.000116 0.000013 -0.003265 -0.000092 0.000036 -0.006316 16 H 0.000019 0.000556 0.008080 0.000000 0.000000 0.000556 17 H -0.000370 -0.000037 -0.004464 -0.000005 -0.000005 -0.000037 18 H -0.005961 0.007190 0.017156 -0.000107 0.000254 -0.000341 19 H -0.005191 -0.006316 -0.003265 0.000036 -0.000092 0.000013 13 14 15 16 17 18 1 C -0.005411 -0.004109 0.014115 -0.054558 -0.044941 0.460989 2 C 0.013096 -0.061206 -0.037747 0.448859 0.420032 -0.061206 3 C -0.022290 0.460989 0.401539 -0.054558 -0.044941 -0.004109 4 C 0.402393 -0.081979 -0.020773 -0.008365 0.018326 0.012438 5 C -0.030952 -0.004374 0.004917 0.004003 -0.009236 -0.004374 6 C 0.019551 0.012438 -0.005693 -0.008365 0.018326 -0.081979 7 H -0.000351 -0.000044 0.000116 0.000019 -0.000370 -0.005961 8 H -0.000024 -0.000341 0.000013 0.000556 -0.000037 0.007190 9 C -0.034272 0.017156 -0.003265 0.008080 -0.004464 0.017156 10 H 0.004549 0.000254 -0.000092 0.000000 -0.000005 -0.000107 11 H 0.000112 -0.000107 0.000036 0.000000 -0.000005 0.000254 12 H -0.036071 0.007190 -0.006316 0.000556 -0.000037 -0.000341 13 H 0.595566 -0.005961 -0.005191 0.000019 -0.000370 -0.000044 14 H -0.005961 0.586903 -0.036994 0.007216 -0.006513 0.000416 15 H -0.005191 -0.036994 0.603525 -0.006311 -0.005087 -0.000073 16 H 0.000019 0.007216 -0.006311 0.592215 -0.038063 0.007216 17 H -0.000370 -0.006513 -0.005087 -0.038063 0.600646 -0.006513 18 H -0.000044 0.000416 -0.000073 0.007216 -0.006513 0.586903 19 H 0.000116 -0.000073 -0.000337 -0.006311 -0.005087 -0.036994 19 1 C 0.401539 2 C -0.037747 3 C 0.014115 4 C -0.005693 5 C 0.004917 6 C -0.020773 7 H -0.005191 8 H -0.006316 9 C -0.003265 10 H 0.000036 11 H -0.000092 12 H 0.000013 13 H 0.000116 14 H -0.000073 15 H -0.000337 16 H -0.006311 17 H -0.005087 18 H -0.036994 19 H 0.603525 Mulliken charges: 1 1 C -0.185944 2 C -0.261469 3 C -0.185944 4 C -0.331698 5 C 0.515662 6 C -0.331698 7 H 0.105535 8 H 0.123365 9 C -0.517558 10 H 0.099600 11 H 0.099600 12 H 0.123365 13 H 0.105535 14 H 0.109141 15 H 0.103617 16 H 0.107792 17 H 0.108340 18 H 0.109141 19 H 0.103617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026814 2 C -0.045336 3 C 0.026814 4 C -0.102798 5 C 0.515662 6 C -0.102798 9 C -0.318358 Electronic spatial extent (au): = 785.3012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7171 Y= -0.6915 Z= -0.0000 Tot= 0.9962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0642 YY= -47.8623 ZZ= -44.3925 XY= -0.0256 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0421 YY= -1.7560 ZZ= 1.7139 XY= -0.0256 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9394 YYY= -9.3115 ZZZ= 0.0000 XYY= -1.2254 XXY= 1.3153 XXZ= 0.0000 XZZ= -0.7580 YZZ= 1.6144 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.9043 YYYY= -519.2751 ZZZZ= -378.0162 XXXY= 104.1233 XXXZ= -0.0000 YYYX= 102.2841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.9752 XXZZ= -100.7133 YYZZ= -144.5729 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.1282 N-N= 3.080873005249D+02 E-N=-1.250342257258D+03 KE= 2.723715179961D+02 Symmetry A' KE= 1.889834760769D+02 Symmetry A" KE= 8.338804191923D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012820067 -0.006173800 -0.003186490 2 6 -0.008506683 -0.005546257 0.005845091 3 6 -0.001622367 -0.006173800 0.013110139 4 6 0.008950867 0.003372925 0.004246430 5 6 0.012647295 0.007371257 -0.008690179 6 6 -0.000754487 0.003372925 -0.009878307 7 1 0.001648984 0.001789604 0.013714842 8 1 0.002854266 -0.010013589 -0.002428190 9 6 0.000708042 -0.000570121 -0.000486508 10 1 -0.009540158 -0.000029400 -0.004671016 11 1 0.000939533 -0.000029400 0.010580656 12 1 0.003290186 -0.010013589 -0.001793772 13 1 -0.012211532 0.001789604 -0.006457130 14 1 -0.005120712 0.010817772 0.003693564 15 1 0.000801310 -0.001141167 -0.013227901 16 1 0.005436679 -0.009805977 -0.003735637 17 1 0.005947360 0.011306411 -0.004086536 18 1 -0.005284105 0.010817772 0.003455769 19 1 0.012635587 -0.001141167 0.003995174 ------------------------------------------------------------------- Cartesian Forces: Max 0.013714842 RMS 0.007135275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013728335 RMS 0.004387270 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 --- 0.00525 0.00529 0.00839 0.01261 0.02244 Eigenvalues --- 0.02692 0.02861 0.02861 0.04004 0.04262 Eigenvalues --- 0.04416 0.04852 0.04966 0.05556 0.05959 Eigenvalues --- 0.06180 0.06789 0.07997 0.08002 0.08014 Eigenvalues --- 0.08161 0.08914 0.08931 0.09273 0.12007 Eigenvalues --- 0.12303 0.16000 0.16000 0.16003 0.16313 Eigenvalues --- 0.22469 0.24999 0.27491 0.27937 0.28166 Eigenvalues --- 0.28888 0.30771 0.30784 0.31904 0.31906 Eigenvalues --- 0.31906 0.31930 0.31930 0.31958 0.32018 Eigenvalues --- 0.32018 0.32066 0.32066 0.33524 0.33524 Eigenvalues --- 0.56837 RFO step: Lambda=-7.04780871D-03 EMin= 5.25408377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01990200 RMS(Int)= 0.00021461 Iteration 2 RMS(Cart)= 0.00026493 RMS(Int)= 0.00012687 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012687 ClnCor: largest displacement from symmetrization is 3.34D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90383 -0.00191 0.00000 -0.00712 -0.00711 2.89671 R2 2.90236 0.00209 0.00000 0.00704 0.00704 2.90941 R3 2.10972 -0.01251 0.00000 -0.03832 -0.03832 2.07139 R4 2.11017 -0.01326 0.00000 -0.04067 -0.04067 2.06949 R5 2.90383 -0.00191 0.00000 -0.00712 -0.00711 2.89671 R6 2.10921 -0.01181 0.00000 -0.03615 -0.03615 2.07306 R7 2.11021 -0.01338 0.00000 -0.04102 -0.04102 2.06919 R8 2.90236 0.00209 0.00000 0.00704 0.00704 2.90941 R9 2.10972 -0.01251 0.00000 -0.03832 -0.03832 2.07139 R10 2.11017 -0.01326 0.00000 -0.04067 -0.04067 2.06949 R11 2.85312 -0.00062 0.00000 -0.00133 -0.00134 2.85178 R12 2.10724 -0.01047 0.00000 -0.03195 -0.03195 2.07528 R13 2.10810 -0.01373 0.00000 -0.04195 -0.04195 2.06615 R14 2.85312 -0.00062 0.00000 -0.00133 -0.00134 2.85178 R15 2.53535 -0.00957 0.00000 -0.01663 -0.01663 2.51872 R16 2.10810 -0.01373 0.00000 -0.04195 -0.04195 2.06615 R17 2.10724 -0.01047 0.00000 -0.03195 -0.03195 2.07528 R18 2.08142 -0.01062 0.00000 -0.03101 -0.03101 2.05040 R19 2.08142 -0.01062 0.00000 -0.03101 -0.03101 2.05040 A1 1.93627 -0.00012 0.00000 0.01004 0.00987 1.94615 A2 1.90799 0.00040 0.00000 -0.00343 -0.00343 1.90456 A3 1.92010 0.00029 0.00000 0.00685 0.00685 1.92695 A4 1.90954 -0.00083 0.00000 -0.01158 -0.01151 1.89803 A5 1.91891 0.00065 0.00000 0.00505 0.00494 1.92385 A6 1.86979 -0.00039 0.00000 -0.00773 -0.00773 1.86206 A7 1.93754 0.00018 0.00000 0.00506 0.00470 1.94223 A8 1.91057 -0.00047 0.00000 -0.00601 -0.00589 1.90468 A9 1.91772 0.00056 0.00000 0.00690 0.00691 1.92463 A10 1.91057 -0.00047 0.00000 -0.00601 -0.00589 1.90468 A11 1.91772 0.00056 0.00000 0.00690 0.00691 1.92463 A12 1.86843 -0.00037 0.00000 -0.00740 -0.00742 1.86100 A13 1.93627 -0.00012 0.00000 0.01004 0.00987 1.94615 A14 1.90799 0.00040 0.00000 -0.00343 -0.00343 1.90456 A15 1.92010 0.00029 0.00000 0.00685 0.00685 1.92695 A16 1.90954 -0.00083 0.00000 -0.01158 -0.01151 1.89803 A17 1.91891 0.00065 0.00000 0.00505 0.00494 1.92385 A18 1.86979 -0.00039 0.00000 -0.00773 -0.00773 1.86206 A19 1.91130 0.00349 0.00000 0.02820 0.02802 1.93932 A20 1.92063 -0.00375 0.00000 -0.02788 -0.02776 1.89287 A21 1.91872 0.00193 0.00000 0.01634 0.01637 1.93509 A22 1.89456 0.00073 0.00000 0.00250 0.00267 1.89722 A23 1.94657 -0.00304 0.00000 -0.01670 -0.01697 1.92960 A24 1.87157 0.00047 0.00000 -0.00407 -0.00404 1.86753 A25 2.00188 -0.00398 0.00000 -0.01050 -0.01101 1.99087 A26 2.14064 0.00198 0.00000 0.00515 0.00514 2.14578 A27 2.14064 0.00198 0.00000 0.00515 0.00514 2.14578 A28 1.91130 0.00349 0.00000 0.02820 0.02802 1.93932 A29 1.91872 0.00193 0.00000 0.01634 0.01637 1.93509 A30 1.92063 -0.00375 0.00000 -0.02788 -0.02776 1.89287 A31 1.94657 -0.00304 0.00000 -0.01670 -0.01697 1.92960 A32 1.89456 0.00073 0.00000 0.00250 0.00267 1.89722 A33 1.87157 0.00047 0.00000 -0.00407 -0.00404 1.86753 A34 2.11853 0.00025 0.00000 0.00152 0.00151 2.12005 A35 2.11853 0.00025 0.00000 0.00152 0.00151 2.12005 A36 2.04612 -0.00051 0.00000 -0.00303 -0.00304 2.04309 D1 -0.98714 0.00156 0.00000 0.02950 0.02952 -0.95762 D2 1.12400 0.00078 0.00000 0.02128 0.02129 1.14530 D3 -3.11204 0.00037 0.00000 0.01279 0.01284 -3.09920 D4 1.12022 0.00071 0.00000 0.01921 0.01919 1.13940 D5 -3.05182 -0.00008 0.00000 0.01100 0.01096 -3.04087 D6 -1.00468 -0.00048 0.00000 0.00251 0.00250 -1.00218 D7 -3.11430 0.00063 0.00000 0.01180 0.01176 -3.10255 D8 -1.00316 -0.00015 0.00000 0.00358 0.00353 -0.99963 D9 1.04399 -0.00056 0.00000 -0.00491 -0.00493 1.03906 D10 0.95599 0.00002 0.00000 -0.02382 -0.02420 0.93179 D11 3.10039 -0.00021 0.00000 -0.01533 -0.01529 3.08510 D12 -1.12522 -0.00074 0.00000 -0.02725 -0.02729 -1.15252 D13 -1.15046 0.00014 0.00000 -0.01836 -0.01862 -1.16908 D14 0.99395 -0.00009 0.00000 -0.00987 -0.00971 0.98423 D15 3.05152 -0.00061 0.00000 -0.02179 -0.02172 3.02980 D16 3.08385 0.00073 0.00000 -0.00508 -0.00536 3.07849 D17 -1.05494 0.00050 0.00000 0.00341 0.00355 -1.05139 D18 1.00263 -0.00002 0.00000 -0.00852 -0.00845 0.99418 D19 0.98714 -0.00156 0.00000 -0.02950 -0.02952 0.95762 D20 -1.12022 -0.00071 0.00000 -0.01921 -0.01919 -1.13940 D21 3.11430 -0.00063 0.00000 -0.01180 -0.01176 3.10255 D22 -1.12400 -0.00078 0.00000 -0.02128 -0.02129 -1.14530 D23 3.05182 0.00008 0.00000 -0.01100 -0.01096 3.04087 D24 1.00316 0.00015 0.00000 -0.00358 -0.00353 0.99963 D25 3.11204 -0.00037 0.00000 -0.01279 -0.01284 3.09920 D26 1.00468 0.00048 0.00000 -0.00251 -0.00250 1.00218 D27 -1.04399 0.00056 0.00000 0.00491 0.00493 -1.03906 D28 -0.95599 -0.00002 0.00000 0.02382 0.02420 -0.93179 D29 1.12522 0.00074 0.00000 0.02725 0.02729 1.15252 D30 -3.10039 0.00021 0.00000 0.01533 0.01529 -3.08510 D31 1.15046 -0.00014 0.00000 0.01836 0.01862 1.16908 D32 -3.05152 0.00061 0.00000 0.02179 0.02172 -3.02980 D33 -0.99395 0.00009 0.00000 0.00987 0.00971 -0.98423 D34 -3.08385 -0.00073 0.00000 0.00508 0.00536 -3.07849 D35 -1.00263 0.00002 0.00000 0.00852 0.00845 -0.99418 D36 1.05494 -0.00050 0.00000 -0.00341 -0.00355 1.05139 D37 0.97759 -0.00270 0.00000 -0.04591 -0.04573 0.93186 D38 -2.15783 -0.00156 0.00000 -0.01146 -0.01138 -2.16921 D39 -1.11962 -0.00064 0.00000 -0.03028 -0.03022 -1.14984 D40 2.02814 0.00049 0.00000 0.00418 0.00413 2.03227 D41 3.10538 0.00011 0.00000 -0.01702 -0.01707 3.08831 D42 -0.03005 0.00125 0.00000 0.01744 0.01729 -0.01276 D43 -0.97759 0.00270 0.00000 0.04591 0.04573 -0.93186 D44 -3.10538 -0.00011 0.00000 0.01702 0.01707 -3.08831 D45 1.11962 0.00064 0.00000 0.03028 0.03022 1.14984 D46 2.15783 0.00156 0.00000 0.01146 0.01138 2.16921 D47 0.03005 -0.00125 0.00000 -0.01744 -0.01729 0.01276 D48 -2.02814 -0.00049 0.00000 -0.00418 -0.00413 -2.03227 D49 -0.00314 -0.00055 0.00000 -0.01659 -0.01669 -0.01983 D50 3.13808 -0.00070 0.00000 -0.02064 -0.02074 3.11733 D51 -3.13808 0.00070 0.00000 0.02064 0.02074 -3.11733 D52 0.00314 0.00055 0.00000 0.01659 0.01669 0.01983 Item Value Threshold Converged? Maximum Force 0.013728 0.000450 NO RMS Force 0.004387 0.000300 NO Maximum Displacement 0.062332 0.001800 NO RMS Displacement 0.019883 0.001200 NO Predicted change in Energy=-3.670523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010370 0.002239 0.008421 2 6 0 -0.006729 -0.007085 1.541262 3 6 0 1.422874 0.002239 2.094300 4 6 0 2.236203 1.184395 1.536315 5 6 0 2.195678 1.208334 0.027950 6 6 0 0.802149 1.184395 -0.550743 7 1 0 0.840497 1.148810 -1.642851 8 1 0 0.291342 2.117401 -0.277607 9 6 0 3.294186 1.201871 -0.726854 10 1 0 4.285110 1.197075 -0.284892 11 1 0 3.236934 1.197075 -1.810360 12 1 0 1.798068 2.117401 1.915214 13 1 0 3.269437 1.148810 1.892120 14 1 0 1.922344 -0.932433 1.814246 15 1 0 1.408664 0.035500 3.188832 16 1 0 -0.539635 0.879129 1.907432 17 1 0 -0.553081 -0.878590 1.916670 18 1 0 0.430158 -0.932433 -0.357414 19 1 0 -1.037212 0.035500 -0.370786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532874 0.000000 3 C 2.530827 1.532874 0.000000 4 C 2.962945 2.539762 1.539592 0.000000 5 C 2.514298 2.935635 2.514298 1.509099 0.000000 6 C 1.539592 2.539762 2.962945 2.532256 1.509099 7 H 2.182956 3.491770 3.952225 3.472226 2.152123 8 H 2.155633 2.812574 3.373458 2.818386 2.132197 9 C 3.591634 4.183535 3.591634 2.498313 1.332851 10 H 4.468201 4.817128 3.909038 2.741345 2.112753 11 H 3.909038 4.817128 4.468201 3.493115 2.112753 12 H 3.373458 2.812574 2.155633 1.098193 2.132197 13 H 3.952225 3.491770 2.182956 1.093360 2.152123 14 H 2.805353 2.156875 1.096135 2.157942 2.801508 15 H 3.482784 2.172473 1.095129 2.176142 3.462096 16 H 2.157615 1.097016 2.157615 2.817125 3.335081 17 H 2.170671 1.094967 2.170671 3.490083 3.934233 18 H 1.096135 2.156875 2.805353 3.365854 2.801508 19 H 1.095129 2.172473 3.482784 3.958818 3.462096 6 7 8 9 10 6 C 0.000000 7 H 1.093360 0.000000 8 H 1.098193 1.761713 0.000000 9 C 2.498313 2.619629 3.171292 0.000000 10 H 3.493115 3.702937 4.098443 1.085027 0.000000 11 H 2.741345 2.402769 3.445700 1.085027 1.850871 12 H 2.818386 3.809848 2.660581 3.171292 3.445700 13 H 3.472226 4.289029 3.809848 2.619629 2.402769 14 H 3.365854 4.177737 4.041968 3.590877 3.811017 15 H 3.958818 4.990735 4.195107 4.499802 4.657248 16 H 2.817125 3.818638 2.645418 4.662812 5.309006 17 H 3.490083 4.326962 3.808394 5.110577 5.706431 18 H 2.157942 2.480382 3.054034 3.590877 4.404625 19 H 2.176142 2.526539 2.471447 4.499802 5.448279 11 12 13 14 15 11 H 0.000000 12 H 4.098443 0.000000 13 H 3.702937 1.761713 0.000000 14 H 4.404625 3.054034 2.480382 0.000000 15 H 5.448279 2.471447 2.526539 1.757909 0.000000 16 H 5.309006 2.645418 3.818638 3.058068 2.479832 17 H 5.706431 3.808394 4.326962 2.478128 2.510458 18 H 3.811017 4.041968 4.177737 2.634906 3.803976 19 H 4.657248 4.195107 4.990735 3.803976 4.318934 16 17 18 19 16 H 0.000000 17 H 1.757795 0.000000 18 H 3.058068 2.478128 0.000000 19 H 2.479832 2.510458 1.757909 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212024 -1.037199 1.265413 2 6 0 0.870284 -1.598562 0.000000 3 6 0 0.212024 -1.037199 -1.265413 4 6 0 0.212024 0.502393 -1.266128 5 6 0 -0.402886 1.046621 -0.000000 6 6 0 0.212024 0.502393 1.266128 7 1 0 -0.309931 0.891541 2.144514 8 1 0 1.251781 0.849981 1.330290 9 6 0 -1.430427 1.895533 -0.000000 10 1 0 -1.868417 2.254724 -0.925436 11 1 0 -1.868417 2.254724 0.925436 12 1 0 1.251781 0.849981 -1.330290 13 1 0 -0.309931 0.891541 -2.144514 14 1 0 -0.824633 -1.389543 -1.317453 15 1 0 0.718269 -1.416268 -2.159467 16 1 0 1.934502 -1.332324 0.000000 17 1 0 0.820954 -2.692417 0.000000 18 1 0 -0.824633 -1.389543 1.317453 19 1 0 0.718269 -1.416268 2.159467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0976393 2.4760960 1.7456938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.9175608338 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.212024 -1.037199 1.265413 2 C 2 1.9255 1.100 0.870284 -1.598562 -0.000000 3 C 3 1.9255 1.100 0.212024 -1.037199 -1.265413 4 C 4 1.9255 1.100 0.212024 0.502393 -1.266128 5 C 5 1.9255 1.100 -0.402886 1.046621 0.000000 6 C 6 1.9255 1.100 0.212024 0.502393 1.266128 7 H 7 1.4430 1.100 -0.309931 0.891541 2.144514 8 H 8 1.4430 1.100 1.251781 0.849981 1.330290 9 C 9 1.9255 1.100 -1.430427 1.895533 -0.000000 10 H 10 1.4430 1.100 -1.868417 2.254724 -0.925436 11 H 11 1.4430 1.100 -1.868417 2.254724 0.925436 12 H 12 1.4430 1.100 1.251781 0.849981 -1.330290 13 H 13 1.4430 1.100 -0.309931 0.891541 -2.144514 14 H 14 1.4430 1.100 -0.824633 -1.389543 -1.317453 15 H 15 1.4430 1.100 0.718269 -1.416268 -2.159467 16 H 16 1.4430 1.100 1.934502 -1.332324 0.000000 17 H 17 1.4430 1.100 0.820954 -2.692417 0.000000 18 H 18 1.4430 1.100 -0.824633 -1.389543 1.317453 19 H 19 1.4430 1.100 0.718269 -1.416268 2.159467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.44D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/557332/Gau-17385.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999956 -0.000000 -0.000000 0.009391 Ang= 1.08 deg. Initial guess 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") (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") (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') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 902 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 923 441. Error on total polarization charges = 0.01534 SCF Done: E(RB3LYP) = -274.046482321 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000758959 -0.001399679 0.000019761 2 6 -0.000040678 0.000670244 0.000027951 3 6 -0.000290591 -0.001399679 0.000701403 4 6 0.000728617 0.000736406 0.000327352 5 6 -0.000230148 -0.000262084 0.000158139 6 6 -0.000044319 0.000736406 -0.000797545 7 1 -0.000022515 -0.000308236 0.000518132 8 1 -0.000160827 -0.000062473 -0.000029198 9 6 -0.000191066 -0.000218675 0.000131285 10 1 0.000044497 0.000228899 -0.000089287 11 1 0.000099305 0.000228899 -0.000009522 12 1 -0.000030413 -0.000062473 0.000160602 13 1 -0.000491750 -0.000308236 -0.000164771 14 1 0.000025797 -0.000108602 0.000311668 15 1 0.000266433 0.000692504 -0.000955038 16 1 -0.000168677 -0.000199208 0.000115901 17 1 0.000559922 0.000452084 -0.000384732 18 1 -0.000281692 -0.000108602 -0.000135838 19 1 0.000987065 0.000692504 0.000093738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399679 RMS 0.000476416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936759 RMS 0.000240535 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= -3.64D-03 DEPred=-3.67D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.0779D-01 Trust test= 9.92D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00518 0.00816 0.01265 0.02184 Eigenvalues --- 0.02679 0.02861 0.02862 0.03918 0.04101 Eigenvalues --- 0.04370 0.04825 0.04974 0.05545 0.05926 Eigenvalues --- 0.06119 0.06879 0.08069 0.08075 0.08116 Eigenvalues --- 0.08317 0.09157 0.09184 0.09504 0.12081 Eigenvalues --- 0.12372 0.15997 0.16000 0.16135 0.16769 Eigenvalues --- 0.22417 0.24967 0.27569 0.27945 0.28197 Eigenvalues --- 0.28863 0.30688 0.30804 0.30808 0.31904 Eigenvalues --- 0.31906 0.31930 0.31948 0.31989 0.32018 Eigenvalues --- 0.32023 0.32066 0.32323 0.33524 0.33632 Eigenvalues --- 0.56825 RFO step: Lambda=-9.31175082D-05 EMin= 5.11646551D-03 Quartic linear search produced a step of 0.01768. Iteration 1 RMS(Cart)= 0.00936636 RMS(Int)= 0.00004961 Iteration 2 RMS(Cart)= 0.00006075 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89671 0.00007 -0.00013 0.00005 -0.00007 2.89664 R2 2.90941 0.00016 0.00012 0.00048 0.00061 2.91001 R3 2.07139 0.00002 -0.00068 0.00042 -0.00026 2.07114 R4 2.06949 -0.00094 -0.00072 -0.00262 -0.00334 2.06615 R5 2.89671 0.00007 -0.00013 0.00005 -0.00007 2.89664 R6 2.07306 -0.00004 -0.00064 0.00020 -0.00044 2.07262 R7 2.06919 -0.00077 -0.00073 -0.00209 -0.00282 2.06637 R8 2.90941 0.00016 0.00012 0.00048 0.00061 2.91001 R9 2.07139 0.00002 -0.00068 0.00042 -0.00026 2.07114 R10 2.06949 -0.00094 -0.00072 -0.00262 -0.00334 2.06615 R11 2.85178 0.00008 -0.00002 0.00050 0.00047 2.85226 R12 2.07528 0.00001 -0.00057 0.00033 -0.00023 2.07505 R13 2.06615 -0.00051 -0.00074 -0.00124 -0.00198 2.06417 R14 2.85178 0.00008 -0.00002 0.00050 0.00047 2.85226 R15 2.51872 -0.00006 -0.00029 0.00004 -0.00025 2.51847 R16 2.06615 -0.00051 -0.00074 -0.00124 -0.00198 2.06417 R17 2.07528 0.00001 -0.00057 0.00033 -0.00023 2.07505 R18 2.05040 0.00000 -0.00055 0.00029 -0.00026 2.05014 R19 2.05040 0.00000 -0.00055 0.00029 -0.00026 2.05014 A1 1.94615 -0.00033 0.00017 -0.00098 -0.00082 1.94533 A2 1.90456 0.00007 -0.00006 0.00411 0.00404 1.90860 A3 1.92695 0.00043 0.00012 -0.00026 -0.00016 1.92679 A4 1.89803 0.00035 -0.00020 0.00471 0.00450 1.90253 A5 1.92385 -0.00048 0.00009 -0.00857 -0.00849 1.91536 A6 1.86206 -0.00001 -0.00014 0.00133 0.00120 1.86326 A7 1.94223 0.00030 0.00008 0.00304 0.00313 1.94536 A8 1.90468 0.00000 -0.00010 0.00190 0.00178 1.90646 A9 1.92463 -0.00018 0.00012 -0.00318 -0.00306 1.92157 A10 1.90468 0.00000 -0.00010 0.00190 0.00178 1.90646 A11 1.92463 -0.00018 0.00012 -0.00318 -0.00306 1.92157 A12 1.86100 0.00004 -0.00013 -0.00052 -0.00065 1.86036 A13 1.94615 -0.00033 0.00017 -0.00098 -0.00082 1.94533 A14 1.90456 0.00007 -0.00006 0.00411 0.00404 1.90860 A15 1.92695 0.00043 0.00012 -0.00026 -0.00016 1.92679 A16 1.89803 0.00035 -0.00020 0.00471 0.00450 1.90253 A17 1.92385 -0.00048 0.00009 -0.00857 -0.00849 1.91536 A18 1.86206 -0.00001 -0.00014 0.00133 0.00120 1.86326 A19 1.93932 0.00002 0.00050 0.00153 0.00202 1.94134 A20 1.89287 -0.00016 -0.00049 -0.00123 -0.00172 1.89115 A21 1.93509 -0.00013 0.00029 -0.00246 -0.00217 1.93293 A22 1.89722 0.00005 0.00005 0.00119 0.00125 1.89847 A23 1.92960 0.00011 -0.00030 -0.00003 -0.00034 1.92927 A24 1.86753 0.00010 -0.00007 0.00102 0.00095 1.86847 A25 1.99087 0.00016 -0.00019 0.00321 0.00300 1.99387 A26 2.14578 -0.00008 0.00009 -0.00143 -0.00135 2.14443 A27 2.14578 -0.00008 0.00009 -0.00143 -0.00135 2.14443 A28 1.93932 0.00002 0.00050 0.00153 0.00202 1.94134 A29 1.93509 -0.00013 0.00029 -0.00246 -0.00217 1.93293 A30 1.89287 -0.00016 -0.00049 -0.00123 -0.00172 1.89115 A31 1.92960 0.00011 -0.00030 -0.00003 -0.00034 1.92927 A32 1.89722 0.00005 0.00005 0.00119 0.00125 1.89847 A33 1.86753 0.00010 -0.00007 0.00102 0.00095 1.86847 A34 2.12005 0.00007 0.00003 0.00043 0.00043 2.12048 A35 2.12005 0.00007 0.00003 0.00043 0.00043 2.12048 A36 2.04309 -0.00014 -0.00005 -0.00082 -0.00090 2.04219 D1 -0.95762 -0.00035 0.00052 -0.00003 0.00049 -0.95713 D2 1.14530 -0.00016 0.00038 0.00550 0.00588 1.15118 D3 -3.09920 -0.00021 0.00023 0.00416 0.00438 -3.09482 D4 1.13940 -0.00009 0.00034 0.00792 0.00826 1.14766 D5 -3.04087 0.00011 0.00019 0.01345 0.01365 -3.02722 D6 -1.00218 0.00006 0.00004 0.01211 0.01215 -0.99003 D7 -3.10255 0.00019 0.00021 0.01182 0.01203 -3.09052 D8 -0.99963 0.00039 0.00006 0.01735 0.01742 -0.98221 D9 1.03906 0.00034 -0.00009 0.01601 0.01592 1.05498 D10 0.93179 -0.00007 -0.00043 -0.00463 -0.00507 0.92672 D11 3.08510 -0.00000 -0.00027 -0.00534 -0.00561 3.07949 D12 -1.15252 -0.00005 -0.00048 -0.00624 -0.00673 -1.15925 D13 -1.16908 -0.00018 -0.00033 -0.01221 -0.01255 -1.18163 D14 0.98423 -0.00011 -0.00017 -0.01292 -0.01310 0.97114 D15 3.02980 -0.00016 -0.00038 -0.01383 -0.01421 3.01559 D16 3.07849 -0.00010 -0.00009 -0.01172 -0.01180 3.06668 D17 -1.05139 -0.00003 0.00006 -0.01242 -0.01235 -1.06374 D18 0.99418 -0.00008 -0.00015 -0.01333 -0.01347 0.98072 D19 0.95762 0.00035 -0.00052 0.00003 -0.00049 0.95713 D20 -1.13940 0.00009 -0.00034 -0.00792 -0.00826 -1.14766 D21 3.10255 -0.00019 -0.00021 -0.01182 -0.01203 3.09052 D22 -1.14530 0.00016 -0.00038 -0.00550 -0.00588 -1.15118 D23 3.04087 -0.00011 -0.00019 -0.01345 -0.01365 3.02722 D24 0.99963 -0.00039 -0.00006 -0.01735 -0.01742 0.98221 D25 3.09920 0.00021 -0.00023 -0.00416 -0.00438 3.09482 D26 1.00218 -0.00006 -0.00004 -0.01211 -0.01215 0.99003 D27 -1.03906 -0.00034 0.00009 -0.01601 -0.01592 -1.05498 D28 -0.93179 0.00007 0.00043 0.00463 0.00507 -0.92672 D29 1.15252 0.00005 0.00048 0.00624 0.00673 1.15925 D30 -3.08510 0.00000 0.00027 0.00534 0.00561 -3.07949 D31 1.16908 0.00018 0.00033 0.01221 0.01255 1.18163 D32 -3.02980 0.00016 0.00038 0.01383 0.01421 -3.01559 D33 -0.98423 0.00011 0.00017 0.01292 0.01310 -0.97114 D34 -3.07849 0.00010 0.00009 0.01172 0.01180 -3.06668 D35 -0.99418 0.00008 0.00015 0.01333 0.01347 -0.98072 D36 1.05139 0.00003 -0.00006 0.01242 0.01235 1.06374 D37 0.93186 -0.00008 -0.00081 -0.00632 -0.00713 0.92473 D38 -2.16921 -0.00016 -0.00020 -0.01573 -0.01594 -2.18515 D39 -1.14984 0.00007 -0.00053 -0.00649 -0.00702 -1.15687 D40 2.03227 -0.00002 0.00007 -0.01590 -0.01583 2.01644 D41 3.08831 -0.00015 -0.00030 -0.00842 -0.00873 3.07958 D42 -0.01276 -0.00023 0.00031 -0.01783 -0.01753 -0.03029 D43 -0.93186 0.00008 0.00081 0.00632 0.00713 -0.92473 D44 -3.08831 0.00015 0.00030 0.00842 0.00873 -3.07958 D45 1.14984 -0.00007 0.00053 0.00649 0.00702 1.15687 D46 2.16921 0.00016 0.00020 0.01573 0.01594 2.18515 D47 0.01276 0.00023 -0.00031 0.01783 0.01753 0.03029 D48 -2.03227 0.00002 -0.00007 0.01590 0.01583 -2.01644 D49 -0.01983 -0.00015 -0.00030 -0.00193 -0.00224 -0.02207 D50 3.11733 0.00025 -0.00037 0.01228 0.01190 3.12923 D51 -3.11733 -0.00025 0.00037 -0.01228 -0.01190 -3.12923 D52 0.01983 0.00015 0.00030 0.00193 0.00224 0.02207 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.037745 0.001800 NO RMS Displacement 0.009367 0.001200 NO Predicted change in Energy=-4.862498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013070 -0.000313 0.008673 2 6 0 -0.007058 -0.005712 1.541488 3 6 0 1.421670 -0.000313 2.096730 4 6 0 2.239661 1.177589 1.535685 5 6 0 2.196822 1.203374 0.027164 6 6 0 0.803978 1.177589 -0.553745 7 1 0 0.844388 1.134667 -1.644465 8 1 0 0.292432 2.111873 -0.286929 9 6 0 3.295220 1.209816 -0.727565 10 1 0 4.286194 1.217049 -0.286088 11 1 0 3.238440 1.217049 -1.810943 12 1 0 1.807161 2.111873 1.917540 13 1 0 3.272339 1.134667 1.889067 14 1 0 1.918891 -0.939681 1.829196 15 1 0 1.405861 0.048056 3.188906 16 1 0 -0.540428 0.879801 1.907976 17 1 0 -0.552561 -0.876126 1.916313 18 1 0 0.414964 -0.939681 -0.359551 19 1 0 -1.038286 0.048056 -0.368196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532836 0.000000 3 C 2.533468 1.532836 0.000000 4 C 2.965470 2.539287 1.539913 0.000000 5 C 2.516511 2.934647 2.516511 1.509349 0.000000 6 C 1.539913 2.539287 2.965470 2.535134 1.509349 7 H 2.180889 3.489372 3.951958 3.473036 2.151312 8 H 2.154540 2.813711 3.379103 2.826042 2.133244 9 C 3.598783 4.187021 3.598783 2.497507 1.332717 10 H 4.478005 4.823608 3.919858 2.740202 2.112768 11 H 3.919858 4.823608 4.478005 3.492711 2.112768 12 H 3.379103 2.813711 2.154540 1.098070 2.133244 13 H 3.951958 3.489372 2.180889 1.092312 2.151312 14 H 2.815881 2.159710 1.095999 2.161451 2.813761 15 H 3.482755 2.170994 1.093361 2.168918 3.457888 16 H 2.158717 1.096783 2.158717 2.820669 3.336869 17 H 2.167300 1.093476 2.167300 3.486995 3.930944 18 H 1.095999 2.159710 2.815881 3.377021 2.813761 19 H 1.093361 2.170994 3.482755 3.955444 3.457888 6 7 8 9 10 6 C 0.000000 7 H 1.092312 0.000000 8 H 1.098070 1.761389 0.000000 9 C 2.497507 2.617811 3.166165 0.000000 10 H 3.492711 3.701082 4.092780 1.084889 0.000000 11 H 2.740202 2.401247 3.435446 1.084889 1.850127 12 H 2.826042 3.817033 2.674713 3.166165 3.435446 13 H 3.473036 4.287283 3.817033 2.617811 2.401247 14 H 3.377021 4.186143 4.054052 3.612706 3.837973 15 H 3.955444 4.985724 4.192910 4.500900 4.662450 16 H 2.820669 3.821323 2.651277 4.665531 5.312621 17 H 3.486995 4.321330 3.807418 5.113381 5.713625 18 H 2.161451 2.477564 3.054876 3.612706 4.432077 19 H 2.168918 2.520723 2.456980 4.500900 5.451914 11 12 13 14 15 11 H 0.000000 12 H 4.092780 0.000000 13 H 3.701082 1.761389 0.000000 14 H 4.432077 3.054876 2.477564 0.000000 15 H 5.451914 2.456980 2.520723 1.757166 0.000000 16 H 5.312621 2.651277 3.821323 3.060224 2.473989 17 H 5.713625 3.807418 4.321330 2.473803 2.511777 18 H 3.837973 4.054052 4.186143 2.655638 3.814321 19 H 4.662450 4.192910 4.985724 3.814321 4.315881 16 17 18 19 16 H 0.000000 17 H 1.755989 0.000000 18 H 3.060224 2.473803 0.000000 19 H 2.473989 2.511777 1.757166 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208605 -1.040848 1.266734 2 6 0 0.865325 -1.600928 -0.000000 3 6 0 0.208605 -1.040848 -1.266734 4 6 0 0.208605 0.499065 -1.267567 5 6 0 -0.401244 1.046327 0.000000 6 6 0 0.208605 0.499065 1.267567 7 1 0 -0.316999 0.885561 2.143642 8 1 0 1.248483 0.844810 1.337356 9 6 0 -1.416496 1.909690 0.000000 10 1 0 -1.845341 2.280275 -0.925064 11 1 0 -1.845341 2.280275 0.925064 12 1 0 1.248483 0.844810 -1.337356 13 1 0 -0.316999 0.885561 -2.143642 14 1 0 -0.825827 -1.397825 -1.327819 15 1 0 0.722839 -1.410648 -2.157940 16 1 0 1.930724 -1.340434 -0.000000 17 1 0 0.810935 -2.693051 -0.000000 18 1 0 -0.825827 -1.397825 1.327819 19 1 0 0.722839 -1.410648 2.157940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0993677 2.4735761 1.7412579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.8380923072 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.208605 -1.040848 1.266734 2 C 2 1.9255 1.100 0.865325 -1.600928 -0.000000 3 C 3 1.9255 1.100 0.208605 -1.040848 -1.266734 4 C 4 1.9255 1.100 0.208605 0.499065 -1.267567 5 C 5 1.9255 1.100 -0.401244 1.046327 0.000000 6 C 6 1.9255 1.100 0.208605 0.499065 1.267567 7 H 7 1.4430 1.100 -0.316999 0.885561 2.143642 8 H 8 1.4430 1.100 1.248483 0.844810 1.337356 9 C 9 1.9255 1.100 -1.416496 1.909690 0.000000 10 H 10 1.4430 1.100 -1.845341 2.280275 -0.925064 11 H 11 1.4430 1.100 -1.845341 2.280275 0.925064 12 H 12 1.4430 1.100 1.248483 0.844810 -1.337356 13 H 13 1.4430 1.100 -0.316999 0.885561 -2.143642 14 H 14 1.4430 1.100 -0.825827 -1.397825 -1.327819 15 H 15 1.4430 1.100 0.722839 -1.410648 -2.157940 16 H 16 1.4430 1.100 1.930724 -1.340434 -0.000000 17 H 17 1.4430 1.100 0.810935 -2.693051 -0.000000 18 H 18 1.4430 1.100 -0.825827 -1.397825 1.327819 19 H 19 1.4430 1.100 0.722839 -1.410648 2.157940 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.41D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/557332/Gau-17385.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 0.002376 Ang= 0.27 deg. Initial guess 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") (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") (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') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 958 337. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1226 295. Error on total polarization charges = 0.01534 SCF Done: E(RB3LYP) = -274.046533102 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000115121 -0.000141836 0.000207332 2 6 0.000213119 0.000033179 -0.000146438 3 6 -0.000234824 -0.000141836 0.000033121 4 6 0.000108760 -0.000055071 -0.000307713 5 6 -0.000224151 0.000343934 0.000154018 6 6 0.000326249 -0.000055071 0.000008811 7 1 0.000063212 -0.000086090 -0.000140392 8 1 -0.000029210 0.000030462 0.000046773 9 6 -0.000011350 0.000306897 0.000007799 10 1 0.000123071 -0.000092732 0.000007038 11 1 0.000037560 -0.000092732 -0.000117411 12 1 -0.000054137 0.000030462 0.000010495 13 1 0.000153722 -0.000086090 -0.000008668 14 1 -0.000032161 0.000020848 -0.000024085 15 1 -0.000019504 0.000083143 0.000212089 16 1 0.000012276 0.000025195 -0.000008435 17 1 -0.000123484 -0.000226652 0.000084848 18 1 0.000010952 0.000020848 0.000038659 19 1 -0.000204979 0.000083143 -0.000057843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343934 RMS 0.000134262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286927 RMS 0.000079608 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= -5.08D-05 DEPred=-4.86D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 8.4853D-01 2.5346D-01 Trust test= 1.04D+00 RLast= 8.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00494 0.00510 0.00700 0.01255 0.02190 Eigenvalues --- 0.02680 0.02861 0.03002 0.03887 0.04115 Eigenvalues --- 0.04477 0.04801 0.04960 0.05559 0.05921 Eigenvalues --- 0.06163 0.06888 0.08101 0.08106 0.08112 Eigenvalues --- 0.08298 0.09162 0.09165 0.09532 0.12087 Eigenvalues --- 0.12246 0.15977 0.16000 0.16170 0.17012 Eigenvalues --- 0.22296 0.24980 0.27577 0.27950 0.28198 Eigenvalues --- 0.28612 0.30773 0.30811 0.31873 0.31906 Eigenvalues --- 0.31930 0.31943 0.31972 0.32012 0.32018 Eigenvalues --- 0.32066 0.32260 0.33394 0.33524 0.34040 Eigenvalues --- 0.56939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.15529620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27859 -0.27859 Iteration 1 RMS(Cart)= 0.00338443 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 ClnCor: largest displacement from symmetrization is 3.01D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 -0.00004 -0.00002 -0.00033 -0.00035 2.89629 R2 2.91001 0.00029 0.00017 0.00093 0.00110 2.91112 R3 2.07114 -0.00003 -0.00007 -0.00002 -0.00010 2.07104 R4 2.06615 0.00022 -0.00093 0.00138 0.00044 2.06660 R5 2.89664 -0.00004 -0.00002 -0.00033 -0.00035 2.89629 R6 2.07262 0.00001 -0.00012 0.00013 0.00001 2.07263 R7 2.06637 0.00027 -0.00079 0.00146 0.00067 2.06704 R8 2.91001 0.00029 0.00017 0.00093 0.00110 2.91112 R9 2.07114 -0.00003 -0.00007 -0.00002 -0.00010 2.07104 R10 2.06615 0.00022 -0.00093 0.00138 0.00044 2.06660 R11 2.85226 -0.00011 0.00013 -0.00028 -0.00015 2.85211 R12 2.07505 0.00005 -0.00007 0.00023 0.00016 2.07521 R13 2.06417 0.00015 -0.00055 0.00088 0.00033 2.06450 R14 2.85226 -0.00011 0.00013 -0.00028 -0.00015 2.85211 R15 2.51847 0.00018 -0.00007 0.00039 0.00032 2.51879 R16 2.06417 0.00015 -0.00055 0.00088 0.00033 2.06450 R17 2.07505 0.00005 -0.00007 0.00023 0.00016 2.07521 R18 2.05014 0.00011 -0.00007 0.00042 0.00035 2.05049 R19 2.05014 0.00011 -0.00007 0.00042 0.00035 2.05049 A1 1.94533 -0.00002 -0.00023 0.00083 0.00059 1.94592 A2 1.90860 -0.00002 0.00113 -0.00116 -0.00004 1.90856 A3 1.92679 0.00002 -0.00005 -0.00013 -0.00018 1.92660 A4 1.90253 0.00001 0.00125 -0.00090 0.00036 1.90288 A5 1.91536 -0.00001 -0.00237 0.00110 -0.00126 1.91409 A6 1.86326 0.00002 0.00033 0.00021 0.00055 1.86381 A7 1.94536 0.00000 0.00087 -0.00028 0.00059 1.94596 A8 1.90646 -0.00002 0.00050 -0.00062 -0.00013 1.90633 A9 1.92157 0.00002 -0.00085 0.00061 -0.00024 1.92133 A10 1.90646 -0.00002 0.00050 -0.00062 -0.00013 1.90633 A11 1.92157 0.00002 -0.00085 0.00061 -0.00024 1.92133 A12 1.86036 0.00001 -0.00018 0.00031 0.00013 1.86049 A13 1.94533 -0.00002 -0.00023 0.00083 0.00059 1.94592 A14 1.90860 -0.00002 0.00113 -0.00116 -0.00004 1.90856 A15 1.92679 0.00002 -0.00005 -0.00013 -0.00018 1.92660 A16 1.90253 0.00001 0.00125 -0.00090 0.00036 1.90288 A17 1.91536 -0.00001 -0.00237 0.00110 -0.00126 1.91409 A18 1.86326 0.00002 0.00033 0.00021 0.00055 1.86381 A19 1.94134 0.00012 0.00056 0.00172 0.00228 1.94362 A20 1.89115 -0.00010 -0.00048 -0.00054 -0.00102 1.89013 A21 1.93293 0.00001 -0.00060 0.00004 -0.00057 1.93236 A22 1.89847 -0.00003 0.00035 -0.00081 -0.00046 1.89802 A23 1.92927 -0.00006 -0.00009 -0.00063 -0.00072 1.92855 A24 1.86847 0.00006 0.00026 0.00014 0.00040 1.86888 A25 1.99387 -0.00006 0.00083 0.00048 0.00130 1.99517 A26 2.14443 0.00003 -0.00038 -0.00029 -0.00066 2.14377 A27 2.14443 0.00003 -0.00038 -0.00029 -0.00066 2.14377 A28 1.94134 0.00012 0.00056 0.00172 0.00228 1.94362 A29 1.93293 0.00001 -0.00060 0.00004 -0.00057 1.93236 A30 1.89115 -0.00010 -0.00048 -0.00054 -0.00102 1.89013 A31 1.92927 -0.00006 -0.00009 -0.00063 -0.00072 1.92855 A32 1.89847 -0.00003 0.00035 -0.00081 -0.00046 1.89802 A33 1.86847 0.00006 0.00026 0.00014 0.00040 1.86888 A34 2.12048 0.00003 0.00012 0.00013 0.00024 2.12072 A35 2.12048 0.00003 0.00012 0.00013 0.00024 2.12072 A36 2.04219 -0.00006 -0.00025 -0.00020 -0.00046 2.04173 D1 -0.95713 0.00004 0.00014 0.00098 0.00112 -0.95601 D2 1.15118 0.00000 0.00164 -0.00039 0.00125 1.15243 D3 -3.09482 0.00001 0.00122 -0.00003 0.00119 -3.09363 D4 1.14766 0.00002 0.00230 -0.00038 0.00192 1.14958 D5 -3.02722 -0.00002 0.00380 -0.00176 0.00205 -3.02517 D6 -0.99003 -0.00001 0.00338 -0.00139 0.00199 -0.98804 D7 -3.09052 0.00005 0.00335 -0.00090 0.00245 -3.08806 D8 -0.98221 0.00001 0.00485 -0.00227 0.00258 -0.97963 D9 1.05498 0.00002 0.00444 -0.00191 0.00253 1.05750 D10 0.92672 -0.00005 -0.00141 -0.00217 -0.00358 0.92314 D11 3.07949 -0.00003 -0.00156 -0.00174 -0.00330 3.07619 D12 -1.15925 -0.00001 -0.00187 -0.00187 -0.00374 -1.16299 D13 -1.18163 -0.00001 -0.00350 -0.00065 -0.00415 -1.18578 D14 0.97114 0.00001 -0.00365 -0.00021 -0.00387 0.96727 D15 3.01559 0.00003 -0.00396 -0.00035 -0.00431 3.01128 D16 3.06668 -0.00004 -0.00329 -0.00101 -0.00430 3.06238 D17 -1.06374 -0.00002 -0.00344 -0.00058 -0.00402 -1.06775 D18 0.98072 -0.00000 -0.00375 -0.00071 -0.00446 0.97626 D19 0.95713 -0.00004 -0.00014 -0.00098 -0.00112 0.95601 D20 -1.14766 -0.00002 -0.00230 0.00038 -0.00192 -1.14958 D21 3.09052 -0.00005 -0.00335 0.00090 -0.00245 3.08806 D22 -1.15118 -0.00000 -0.00164 0.00039 -0.00125 -1.15243 D23 3.02722 0.00002 -0.00380 0.00176 -0.00205 3.02517 D24 0.98221 -0.00001 -0.00485 0.00227 -0.00258 0.97963 D25 3.09482 -0.00001 -0.00122 0.00003 -0.00119 3.09363 D26 0.99003 0.00001 -0.00338 0.00139 -0.00199 0.98804 D27 -1.05498 -0.00002 -0.00444 0.00191 -0.00253 -1.05750 D28 -0.92672 0.00005 0.00141 0.00217 0.00358 -0.92314 D29 1.15925 0.00001 0.00187 0.00187 0.00374 1.16299 D30 -3.07949 0.00003 0.00156 0.00174 0.00330 -3.07619 D31 1.18163 0.00001 0.00350 0.00065 0.00415 1.18578 D32 -3.01559 -0.00003 0.00396 0.00035 0.00431 -3.01128 D33 -0.97114 -0.00001 0.00365 0.00021 0.00387 -0.96727 D34 -3.06668 0.00004 0.00329 0.00101 0.00430 -3.06238 D35 -0.98072 0.00000 0.00375 0.00071 0.00446 -0.97626 D36 1.06374 0.00002 0.00344 0.00058 0.00402 1.06775 D37 0.92473 -0.00014 -0.00199 -0.00479 -0.00678 0.91795 D38 -2.18515 -0.00007 -0.00444 -0.00139 -0.00583 -2.19097 D39 -1.15687 -0.00006 -0.00196 -0.00466 -0.00661 -1.16348 D40 2.01644 0.00000 -0.00441 -0.00125 -0.00566 2.01078 D41 3.07958 -0.00008 -0.00243 -0.00398 -0.00641 3.07317 D42 -0.03029 -0.00002 -0.00488 -0.00058 -0.00546 -0.03575 D43 -0.92473 0.00014 0.00199 0.00479 0.00678 -0.91795 D44 -3.07958 0.00008 0.00243 0.00398 0.00641 -3.07317 D45 1.15687 0.00006 0.00196 0.00466 0.00661 1.16348 D46 2.18515 0.00007 0.00444 0.00139 0.00583 2.19097 D47 0.03029 0.00002 0.00488 0.00058 0.00546 0.03575 D48 -2.01644 -0.00000 0.00441 0.00125 0.00566 -2.01078 D49 -0.02207 0.00004 -0.00062 0.00252 0.00189 -0.02018 D50 3.12923 -0.00012 0.00332 -0.00620 -0.00289 3.12634 D51 -3.12923 0.00012 -0.00332 0.00620 0.00289 -3.12634 D52 0.02207 -0.00004 0.00062 -0.00252 -0.00189 0.02018 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011729 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-4.591604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014300 -0.001002 0.009394 2 6 0 -0.007837 -0.005561 1.542024 3 6 0 1.420556 -0.001002 2.097619 4 6 0 2.241167 1.175192 1.535217 5 6 0 2.197246 1.204643 0.026873 6 6 0 0.804954 1.175192 -0.554983 7 1 0 0.847053 1.128672 -1.645666 8 1 0 0.292491 2.110045 -0.291592 9 6 0 3.295757 1.216023 -0.727933 10 1 0 4.287003 1.223145 -0.286609 11 1 0 3.239216 1.223145 -1.811511 12 1 0 1.811535 2.110045 1.919156 13 1 0 3.274416 1.128672 1.887010 14 1 0 1.916394 -0.941704 1.832425 15 1 0 1.404294 0.050505 3.189880 16 1 0 -0.540534 0.880557 1.908049 17 1 0 -0.554090 -0.875732 1.917363 18 1 0 0.411055 -0.941704 -0.358378 19 1 0 -1.039757 0.050505 -0.367082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532650 0.000000 3 C 2.533672 1.532650 0.000000 4 C 2.966260 2.540127 1.540497 0.000000 5 C 2.518892 2.936438 2.518892 1.509271 0.000000 6 C 1.540497 2.540127 2.966260 2.536069 1.509271 7 H 2.181127 3.489797 3.951867 3.473289 2.150855 8 H 2.154352 2.815694 3.381920 2.829933 2.132900 9 C 3.602954 4.190311 3.602954 2.497134 1.332887 10 H 4.481892 4.826931 3.924232 2.739853 2.113220 11 H 3.924232 4.826931 4.481892 3.492705 2.113220 12 H 3.381920 2.815694 2.154352 1.098155 2.132900 13 H 3.951867 3.489797 2.181127 1.092485 2.150855 14 H 2.817080 2.159482 1.095949 2.162189 2.818812 15 H 3.482894 2.170873 1.093596 2.168683 3.459107 16 H 2.158462 1.096789 2.158462 2.821999 3.337558 17 H 2.167227 1.093833 2.167227 3.487949 3.933416 18 H 1.095949 2.159482 2.817080 3.378796 2.818812 19 H 1.093596 2.170873 3.482894 3.955772 3.459107 6 7 8 9 10 6 C 0.000000 7 H 1.092485 0.000000 8 H 1.098155 1.761858 0.000000 9 C 2.497134 2.616489 3.163743 0.000000 10 H 3.492705 3.699894 4.091789 1.085075 0.000000 11 H 2.739853 2.399766 3.432190 1.085075 1.850185 12 H 2.829933 3.821161 2.682332 3.163743 3.432190 13 H 3.473289 4.286244 3.821161 2.616489 2.399766 14 H 3.378796 4.186534 4.057300 3.621307 3.846643 15 H 3.955772 4.985526 4.195052 4.503924 4.665948 16 H 2.821999 3.823068 2.654053 4.666698 5.314038 17 H 3.487949 4.321575 3.809337 5.118042 5.718300 18 H 2.162189 2.476623 3.054782 3.621307 4.440124 19 H 2.168683 2.521363 2.454036 4.503924 5.454900 11 12 13 14 15 11 H 0.000000 12 H 4.091789 0.000000 13 H 3.699894 1.761858 0.000000 14 H 4.440124 3.054782 2.476623 0.000000 15 H 5.454900 2.454036 2.521363 1.757672 0.000000 16 H 5.314038 2.654053 3.823068 3.059878 2.472738 17 H 5.718300 3.809337 4.321575 2.472824 2.512465 18 H 3.846643 4.057300 4.186534 2.658132 3.815906 19 H 4.665948 4.195052 4.985526 3.815906 4.315712 16 17 18 19 16 H 0.000000 17 H 1.756366 0.000000 18 H 3.059878 2.472824 0.000000 19 H 2.472738 2.512465 1.757672 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206929 -1.042868 1.266836 2 6 0 0.862613 -1.603422 0.000000 3 6 0 0.206929 -1.042868 -1.266836 4 6 0 0.206929 0.497628 -1.268034 5 6 0 -0.398607 1.048368 -0.000000 6 6 0 0.206929 0.497628 1.268034 7 1 0 -0.321205 0.883401 2.143122 8 1 0 1.247018 0.842317 1.341166 9 6 0 -1.408901 1.917790 -0.000000 10 1 0 -1.837251 2.289419 -0.925092 11 1 0 -1.837251 2.289419 0.925092 12 1 0 1.247018 0.842317 -1.341166 13 1 0 -0.321205 0.883401 -2.143122 14 1 0 -0.827255 -1.400212 -1.329066 15 1 0 0.722709 -1.411659 -2.157856 16 1 0 1.928340 -1.344248 0.000000 17 1 0 0.806706 -2.695825 0.000000 18 1 0 -0.827255 -1.400212 1.329066 19 1 0 0.722709 -1.411659 2.157856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1017947 2.4705267 1.7386298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7590415107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.206929 -1.042868 1.266836 2 C 2 1.9255 1.100 0.862613 -1.603422 0.000000 3 C 3 1.9255 1.100 0.206929 -1.042868 -1.266836 4 C 4 1.9255 1.100 0.206929 0.497628 -1.268034 5 C 5 1.9255 1.100 -0.398607 1.048368 0.000000 6 C 6 1.9255 1.100 0.206929 0.497628 1.268034 7 H 7 1.4430 1.100 -0.321205 0.883401 2.143122 8 H 8 1.4430 1.100 1.247018 0.842317 1.341166 9 C 9 1.9255 1.100 -1.408901 1.917790 -0.000000 10 H 10 1.4430 1.100 -1.837251 2.289419 -0.925092 11 H 11 1.4430 1.100 -1.837251 2.289419 0.925092 12 H 12 1.4430 1.100 1.247018 0.842317 -1.341166 13 H 13 1.4430 1.100 -0.321205 0.883401 -2.143122 14 H 14 1.4430 1.100 -0.827255 -1.400212 -1.329066 15 H 15 1.4430 1.100 0.722709 -1.411659 -2.157856 16 H 16 1.4430 1.100 1.928340 -1.344248 0.000000 17 H 17 1.4430 1.100 0.806706 -2.695825 -0.000000 18 H 18 1.4430 1.100 -0.827255 -1.400212 1.329066 19 H 19 1.4430 1.100 0.722709 -1.411659 2.157856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.41D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/557332/Gau-17385.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001303 Ang= 0.15 deg. Initial guess 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") (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") (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') 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. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1145 1033. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1225 294. Error on total polarization charges = 0.01535 SCF Done: E(RB3LYP) = -274.046537594 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000032473 0.000053017 0.000037672 2 6 0.000044339 -0.000004355 -0.000030466 3 6 -0.000023523 0.000053017 -0.000043821 4 6 -0.000024793 -0.000004781 -0.000100310 5 6 -0.000073758 -0.000166348 0.000050680 6 6 0.000084750 -0.000004781 0.000059113 7 1 0.000004055 -0.000008788 -0.000021780 8 1 -0.000019356 0.000022684 -0.000006254 9 6 0.000010916 0.000025643 -0.000007501 10 1 -0.000005056 0.000017052 -0.000010435 11 1 0.000007928 0.000017052 0.000008462 12 1 -0.000001103 0.000022684 0.000020312 13 1 0.000021785 -0.000008788 0.000004024 14 1 0.000003904 0.000011329 -0.000023263 15 1 0.000001926 -0.000011490 0.000050472 16 1 -0.000003653 0.000016273 0.000002510 17 1 -0.000037526 -0.000029260 0.000025785 18 1 0.000023116 0.000011329 0.000004697 19 1 -0.000046425 -0.000011490 -0.000019896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166348 RMS 0.000038659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076197 RMS 0.000018373 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= -4.49D-06 DEPred=-4.59D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 8.4853D-01 8.8018D-02 Trust test= 9.78D-01 RLast= 2.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00505 0.00508 0.00580 0.01357 0.02189 Eigenvalues --- 0.02684 0.02861 0.03126 0.03984 0.04108 Eigenvalues --- 0.04501 0.04796 0.04959 0.05558 0.05917 Eigenvalues --- 0.06191 0.06894 0.08105 0.08110 0.08111 Eigenvalues --- 0.08334 0.09172 0.09183 0.09554 0.12090 Eigenvalues --- 0.12230 0.15962 0.16000 0.16193 0.17094 Eigenvalues --- 0.22465 0.24979 0.27585 0.27952 0.28199 Eigenvalues --- 0.28990 0.30757 0.30817 0.31779 0.31906 Eigenvalues --- 0.31920 0.31930 0.31950 0.32014 0.32018 Eigenvalues --- 0.32044 0.32066 0.32943 0.33524 0.33698 Eigenvalues --- 0.56851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.79776875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05015 -0.01818 -0.03197 Iteration 1 RMS(Cart)= 0.00115715 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89629 -0.00002 -0.00002 -0.00010 -0.00012 2.89617 R2 2.91112 -0.00003 0.00007 -0.00010 -0.00002 2.91110 R3 2.07104 -0.00000 -0.00001 -0.00001 -0.00002 2.07102 R4 2.06660 0.00005 -0.00008 0.00023 0.00015 2.06675 R5 2.89629 -0.00002 -0.00002 -0.00010 -0.00012 2.89617 R6 2.07263 0.00001 -0.00001 0.00004 0.00003 2.07266 R7 2.06704 0.00005 -0.00006 0.00023 0.00017 2.06722 R8 2.91112 -0.00003 0.00007 -0.00010 -0.00002 2.91110 R9 2.07104 -0.00000 -0.00001 -0.00001 -0.00002 2.07102 R10 2.06660 0.00005 -0.00008 0.00023 0.00015 2.06675 R11 2.85211 -0.00008 0.00001 -0.00023 -0.00023 2.85188 R12 2.07521 0.00003 0.00000 0.00008 0.00008 2.07529 R13 2.06450 0.00002 -0.00005 0.00011 0.00007 2.06456 R14 2.85211 -0.00008 0.00001 -0.00023 -0.00023 2.85188 R15 2.51879 0.00002 0.00001 0.00003 0.00004 2.51883 R16 2.06450 0.00002 -0.00005 0.00011 0.00007 2.06456 R17 2.07521 0.00003 0.00000 0.00008 0.00008 2.07529 R18 2.05049 -0.00001 0.00001 -0.00002 -0.00001 2.05048 R19 2.05049 -0.00001 0.00001 -0.00002 -0.00001 2.05048 A1 1.94592 0.00001 0.00000 0.00003 0.00003 1.94595 A2 1.90856 -0.00000 0.00013 -0.00025 -0.00012 1.90844 A3 1.92660 -0.00000 -0.00001 0.00016 0.00015 1.92675 A4 1.90288 -0.00002 0.00016 -0.00038 -0.00022 1.90266 A5 1.91409 0.00001 -0.00033 0.00041 0.00007 1.91417 A6 1.86381 0.00000 0.00007 0.00003 0.00009 1.86390 A7 1.94596 -0.00003 0.00013 -0.00033 -0.00020 1.94576 A8 1.90633 0.00001 0.00005 -0.00004 0.00001 1.90633 A9 1.92133 0.00001 -0.00011 0.00021 0.00010 1.92143 A10 1.90633 0.00001 0.00005 -0.00004 0.00001 1.90633 A11 1.92133 0.00001 -0.00011 0.00021 0.00010 1.92143 A12 1.86049 -0.00001 -0.00001 0.00001 -0.00001 1.86048 A13 1.94592 0.00001 0.00000 0.00003 0.00003 1.94595 A14 1.90856 -0.00000 0.00013 -0.00025 -0.00012 1.90844 A15 1.92660 -0.00000 -0.00001 0.00016 0.00015 1.92675 A16 1.90288 -0.00002 0.00016 -0.00038 -0.00022 1.90266 A17 1.91409 0.00001 -0.00033 0.00041 0.00007 1.91417 A18 1.86381 0.00000 0.00007 0.00003 0.00009 1.86390 A19 1.94362 -0.00000 0.00018 -0.00001 0.00017 1.94379 A20 1.89013 -0.00001 -0.00011 -0.00002 -0.00012 1.89000 A21 1.93236 0.00001 -0.00010 0.00005 -0.00005 1.93231 A22 1.89802 0.00001 0.00002 0.00010 0.00012 1.89813 A23 1.92855 -0.00001 -0.00005 -0.00007 -0.00012 1.92843 A24 1.86888 -0.00000 0.00005 -0.00004 0.00001 1.86888 A25 1.99517 0.00001 0.00016 0.00002 0.00018 1.99535 A26 2.14377 -0.00001 -0.00008 0.00002 -0.00006 2.14371 A27 2.14377 -0.00001 -0.00008 0.00002 -0.00006 2.14371 A28 1.94362 -0.00000 0.00018 -0.00001 0.00017 1.94379 A29 1.93236 0.00001 -0.00010 0.00005 -0.00005 1.93231 A30 1.89013 -0.00001 -0.00011 -0.00002 -0.00012 1.89000 A31 1.92855 -0.00001 -0.00005 -0.00007 -0.00012 1.92843 A32 1.89802 0.00001 0.00002 0.00010 0.00012 1.89813 A33 1.86888 -0.00000 0.00005 -0.00004 0.00001 1.86888 A34 2.12072 0.00000 0.00003 0.00002 0.00005 2.12077 A35 2.12072 0.00000 0.00003 0.00002 0.00005 2.12077 A36 2.04173 -0.00001 -0.00005 -0.00005 -0.00010 2.04163 D1 -0.95601 0.00001 0.00007 -0.00033 -0.00026 -0.95627 D2 1.15243 0.00001 0.00025 -0.00062 -0.00037 1.15205 D3 -3.09363 0.00001 0.00020 -0.00052 -0.00032 -3.09395 D4 1.14958 -0.00001 0.00036 -0.00096 -0.00060 1.14898 D5 -3.02517 -0.00001 0.00054 -0.00125 -0.00071 -3.02588 D6 -0.98804 -0.00001 0.00049 -0.00115 -0.00066 -0.98870 D7 -3.08806 -0.00000 0.00051 -0.00098 -0.00047 -3.08854 D8 -0.97963 -0.00001 0.00069 -0.00128 -0.00059 -0.98022 D9 1.05750 -0.00001 0.00064 -0.00117 -0.00054 1.05697 D10 0.92314 0.00000 -0.00034 0.00019 -0.00015 0.92299 D11 3.07619 -0.00000 -0.00035 0.00012 -0.00022 3.07596 D12 -1.16299 -0.00001 -0.00040 0.00009 -0.00031 -1.16330 D13 -1.18578 0.00001 -0.00061 0.00074 0.00013 -1.18565 D14 0.96727 0.00000 -0.00061 0.00067 0.00006 0.96733 D15 3.01128 -0.00000 -0.00067 0.00064 -0.00003 3.01125 D16 3.06238 0.00001 -0.00059 0.00070 0.00011 3.06249 D17 -1.06775 0.00000 -0.00060 0.00063 0.00003 -1.06772 D18 0.97626 0.00000 -0.00065 0.00060 -0.00006 0.97620 D19 0.95601 -0.00001 -0.00007 0.00033 0.00026 0.95627 D20 -1.14958 0.00001 -0.00036 0.00096 0.00060 -1.14898 D21 3.08806 0.00000 -0.00051 0.00098 0.00047 3.08854 D22 -1.15243 -0.00001 -0.00025 0.00062 0.00037 -1.15205 D23 3.02517 0.00001 -0.00054 0.00125 0.00071 3.02588 D24 0.97963 0.00001 -0.00069 0.00128 0.00059 0.98022 D25 3.09363 -0.00001 -0.00020 0.00052 0.00032 3.09395 D26 0.98804 0.00001 -0.00049 0.00115 0.00066 0.98870 D27 -1.05750 0.00001 -0.00064 0.00117 0.00054 -1.05697 D28 -0.92314 -0.00000 0.00034 -0.00019 0.00015 -0.92299 D29 1.16299 0.00001 0.00040 -0.00009 0.00031 1.16330 D30 -3.07619 0.00000 0.00035 -0.00012 0.00022 -3.07596 D31 1.18578 -0.00001 0.00061 -0.00074 -0.00013 1.18565 D32 -3.01128 0.00000 0.00067 -0.00064 0.00003 -3.01125 D33 -0.96727 -0.00000 0.00061 -0.00067 -0.00006 -0.96733 D34 -3.06238 -0.00001 0.00059 -0.00070 -0.00011 -3.06249 D35 -0.97626 -0.00000 0.00065 -0.00060 0.00006 -0.97620 D36 1.06775 -0.00000 0.00060 -0.00063 -0.00003 1.06772 D37 0.91795 0.00000 -0.00057 -0.00013 -0.00070 0.91725 D38 -2.19097 -0.00002 -0.00080 -0.00210 -0.00290 -2.19387 D39 -1.16348 0.00001 -0.00056 -0.00016 -0.00072 -1.16420 D40 2.01078 -0.00002 -0.00079 -0.00213 -0.00292 2.00786 D41 3.07317 0.00000 -0.00060 -0.00013 -0.00073 3.07244 D42 -0.03575 -0.00002 -0.00083 -0.00210 -0.00293 -0.03868 D43 -0.91795 -0.00000 0.00057 0.00013 0.00070 -0.91725 D44 -3.07317 -0.00000 0.00060 0.00013 0.00073 -3.07244 D45 1.16348 -0.00001 0.00056 0.00016 0.00072 1.16420 D46 2.19097 0.00002 0.00080 0.00210 0.00290 2.19387 D47 0.03575 0.00002 0.00083 0.00210 0.00293 0.03868 D48 -2.01078 0.00002 0.00079 0.00213 0.00292 -2.00786 D49 -0.02018 -0.00000 0.00002 0.00073 0.00075 -0.01943 D50 3.12634 0.00003 0.00024 0.00141 0.00164 3.12798 D51 -3.12634 -0.00003 -0.00024 -0.00141 -0.00164 -3.12798 D52 0.02018 0.00000 -0.00002 -0.00073 -0.00075 0.01943 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005279 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-3.392638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014580 -0.001268 0.009753 2 6 0 -0.008274 -0.005043 1.542324 3 6 0 1.420121 -0.001268 2.097753 4 6 0 2.241476 1.174211 1.534971 5 6 0 2.197426 1.203612 0.026749 6 6 0 0.805294 1.174211 -0.555183 7 1 0 0.847621 1.126913 -1.645858 8 1 0 0.292982 2.109409 -0.292543 9 6 0 3.295937 1.217385 -0.728057 10 1 0 4.287182 1.225939 -0.286773 11 1 0 3.239434 1.225939 -1.811619 12 1 0 1.812598 2.109409 1.919039 13 1 0 3.274799 1.126913 1.886548 14 1 0 1.915313 -0.942253 1.832409 15 1 0 1.404157 0.050331 3.190093 16 1 0 -0.540247 0.881735 1.907852 17 1 0 -0.555297 -0.874618 1.918193 18 1 0 0.410682 -0.942253 -0.357364 19 1 0 -1.040005 0.050331 -0.367031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532589 0.000000 3 C 2.533399 1.532589 0.000000 4 C 2.966114 2.540093 1.540486 0.000000 5 C 2.518927 2.936482 2.518927 1.509152 0.000000 6 C 1.540486 2.540093 2.966114 2.536014 1.509152 7 H 2.181107 3.489754 3.951603 3.473146 2.150690 8 H 2.154282 2.815741 3.382146 2.830377 2.132914 9 C 3.604026 4.191273 3.604026 2.497008 1.332910 10 H 4.483205 4.828236 3.925817 2.739770 2.113262 11 H 3.925817 4.828236 4.483205 3.492601 2.113262 12 H 3.382146 2.815741 2.154282 1.098198 2.132914 13 H 3.951603 3.489754 2.181107 1.092520 2.150690 14 H 2.816384 2.159329 1.095936 2.162006 2.818640 15 H 3.482821 2.170984 1.093675 2.168787 3.459202 16 H 2.158425 1.096805 2.158425 2.821802 3.337216 17 H 2.167316 1.093925 2.167316 3.488051 3.933711 18 H 1.095936 2.159329 2.816384 3.378189 2.818640 19 H 1.093675 2.170984 3.482821 3.955861 3.459202 6 7 8 9 10 6 C 0.000000 7 H 1.092520 0.000000 8 H 1.098198 1.761926 0.000000 9 C 2.497008 2.616256 3.162770 0.000000 10 H 3.492601 3.699662 4.090744 1.085068 0.000000 11 H 2.739770 2.399594 3.430698 1.085068 1.850117 12 H 2.830377 3.821645 2.683343 3.162770 3.430698 13 H 3.473146 4.285917 3.821645 2.616256 2.399594 14 H 3.378189 4.185661 4.057095 3.623002 3.849383 15 H 3.955861 4.985497 4.195624 4.504747 4.667171 16 H 2.821802 3.822976 2.653901 4.666582 5.314031 17 H 3.488051 4.321662 3.809376 5.119680 5.720474 18 H 2.162006 2.476404 3.054618 3.623002 4.442217 19 H 2.168787 2.521420 2.454018 4.504747 5.455953 11 12 13 14 15 11 H 0.000000 12 H 4.090744 0.000000 13 H 3.699662 1.761926 0.000000 14 H 4.442217 3.054618 2.476404 0.000000 15 H 5.455953 2.454018 2.521420 1.757785 0.000000 16 H 5.314031 2.653901 3.822976 3.059804 2.473071 17 H 5.720474 3.809376 4.321662 2.473024 2.512513 18 H 3.849383 4.057095 4.185661 2.656882 3.815320 19 H 4.667171 4.195624 4.985497 3.815320 4.315907 16 17 18 19 16 H 0.000000 17 H 1.756448 0.000000 18 H 3.059804 2.473024 0.000000 19 H 2.473071 2.512513 1.757785 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206434 -1.043371 1.266700 2 6 0 0.862299 -1.603855 -0.000000 3 6 0 0.206434 -1.043371 -1.266700 4 6 0 0.206434 0.497114 -1.268007 5 6 0 -0.398609 1.048132 0.000000 6 6 0 0.206434 0.497114 1.268007 7 1 0 -0.322070 0.882786 2.142959 8 1 0 1.246571 0.841682 1.341671 9 6 0 -1.406739 1.920097 0.000000 10 1 0 -1.833916 2.293137 -0.925058 11 1 0 -1.833916 2.293137 0.925058 12 1 0 1.246571 0.841682 -1.341671 13 1 0 -0.322070 0.882786 -2.142959 14 1 0 -0.827845 -1.400486 -1.328441 15 1 0 0.721857 -1.412329 -2.157954 16 1 0 1.927966 -1.344367 0.000000 17 1 0 0.806715 -2.696367 -0.000000 18 1 0 -0.827845 -1.400486 1.328441 19 1 0 0.721857 -1.412329 2.157954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036321 2.4699045 1.7381268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7582329096 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.206434 -1.043371 1.266700 2 C 2 1.9255 1.100 0.862299 -1.603855 -0.000000 3 C 3 1.9255 1.100 0.206434 -1.043371 -1.266700 4 C 4 1.9255 1.100 0.206434 0.497114 -1.268007 5 C 5 1.9255 1.100 -0.398609 1.048132 -0.000000 6 C 6 1.9255 1.100 0.206434 0.497114 1.268007 7 H 7 1.4430 1.100 -0.322070 0.882786 2.142959 8 H 8 1.4430 1.100 1.246571 0.841682 1.341671 9 C 9 1.9255 1.100 -1.406739 1.920097 0.000000 10 H 10 1.4430 1.100 -1.833916 2.293137 -0.925058 11 H 11 1.4430 1.100 -1.833916 2.293137 0.925058 12 H 12 1.4430 1.100 1.246571 0.841682 -1.341671 13 H 13 1.4430 1.100 -0.322070 0.882786 -2.142959 14 H 14 1.4430 1.100 -0.827845 -1.400486 -1.328441 15 H 15 1.4430 1.100 0.721857 -1.412329 -2.157954 16 H 16 1.4430 1.100 1.927966 -1.344367 0.000000 17 H 17 1.4430 1.100 0.806715 -2.696367 -0.000000 18 H 18 1.4430 1.100 -0.827845 -1.400486 1.328441 19 H 19 1.4430 1.100 0.721857 -1.412329 2.157954 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.41D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/557332/Gau-17385.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000351 Ang= 0.04 deg. Initial guess 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") (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") (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') 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. Inv3: Mode=1 IEnd= 5370732. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 669 424. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1296 236. Error on total polarization charges = 0.01535 SCF Done: E(RB3LYP) = -274.046537876 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004978 0.000037756 -0.000011455 2 6 -0.000003746 -0.000011653 0.000002574 3 6 0.000012479 0.000037756 -0.000000540 4 6 -0.000018241 -0.000040949 -0.000006193 5 6 -0.000008563 0.000017657 0.000005884 6 6 -0.000000759 -0.000040949 0.000019249 7 1 -0.000007965 0.000001291 -0.000002127 8 1 0.000013245 0.000012548 -0.000007823 9 6 -0.000001100 0.000017935 0.000000756 10 1 -0.000003984 -0.000008814 -0.000000791 11 1 -0.000000690 -0.000008814 0.000004003 12 1 0.000012052 0.000012548 -0.000009559 13 1 -0.000000871 0.000001291 0.000008198 14 1 0.000003162 -0.000010706 -0.000002812 15 1 0.000001996 -0.000013429 -0.000002788 16 1 -0.000005897 0.000007495 0.000004052 17 1 -0.000003172 0.000013172 0.000002180 18 1 0.000003759 -0.000010706 -0.000001943 19 1 0.000003319 -0.000013429 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040949 RMS 0.000013390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018877 RMS 0.000005624 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= -2.82D-07 DEPred=-3.39D-07 R= 8.30D-01 Trust test= 8.30D-01 RLast= 8.17D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00466 0.00508 0.00535 0.01368 0.02188 Eigenvalues --- 0.02686 0.02861 0.03318 0.03935 0.04108 Eigenvalues --- 0.04560 0.04797 0.04959 0.05574 0.05916 Eigenvalues --- 0.06223 0.06893 0.08105 0.08109 0.08153 Eigenvalues --- 0.08387 0.09184 0.09279 0.09555 0.12090 Eigenvalues --- 0.12396 0.15974 0.16000 0.16194 0.17169 Eigenvalues --- 0.22441 0.24982 0.27585 0.27952 0.28180 Eigenvalues --- 0.28841 0.30335 0.30818 0.31843 0.31906 Eigenvalues --- 0.31930 0.31944 0.31956 0.32018 0.32066 Eigenvalues --- 0.32070 0.32150 0.33524 0.33614 0.34001 Eigenvalues --- 0.56981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.41705876D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28222 -0.22688 -0.08735 0.03201 Iteration 1 RMS(Cart)= 0.00036077 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 0.00001 -0.00005 0.00003 -0.00002 2.89615 R2 2.91110 -0.00002 0.00004 -0.00011 -0.00007 2.91102 R3 2.07102 0.00001 -0.00000 0.00004 0.00004 2.07106 R4 2.06675 -0.00000 0.00017 -0.00018 -0.00001 2.06674 R5 2.89617 0.00001 -0.00005 0.00003 -0.00002 2.89615 R6 2.07266 0.00001 0.00002 0.00001 0.00003 2.07269 R7 2.06722 -0.00001 0.00018 -0.00019 -0.00002 2.06720 R8 2.91110 -0.00002 0.00004 -0.00011 -0.00007 2.91102 R9 2.07102 0.00001 -0.00000 0.00004 0.00004 2.07106 R10 2.06675 -0.00000 0.00017 -0.00018 -0.00001 2.06674 R11 2.85188 -0.00001 -0.00009 0.00006 -0.00003 2.85186 R12 2.07529 0.00000 0.00004 -0.00002 0.00002 2.07531 R13 2.06456 0.00000 0.00010 -0.00009 0.00001 2.06457 R14 2.85188 -0.00001 -0.00009 0.00006 -0.00003 2.85186 R15 2.51883 -0.00001 0.00004 -0.00005 -0.00001 2.51882 R16 2.06456 0.00000 0.00010 -0.00009 0.00001 2.06457 R17 2.07529 0.00000 0.00004 -0.00002 0.00002 2.07531 R18 2.05048 -0.00000 0.00002 -0.00004 -0.00002 2.05047 R19 2.05048 -0.00000 0.00002 -0.00004 -0.00002 2.05047 A1 1.94595 0.00000 0.00007 -0.00011 -0.00004 1.94590 A2 1.90844 -0.00000 -0.00017 0.00011 -0.00006 1.90838 A3 1.92675 -0.00000 0.00004 0.00004 0.00008 1.92682 A4 1.90266 -0.00000 -0.00019 0.00015 -0.00004 1.90262 A5 1.91417 0.00001 0.00022 -0.00011 0.00011 1.91428 A6 1.86390 -0.00000 0.00002 -0.00007 -0.00006 1.86384 A7 1.94576 -0.00001 -0.00012 -0.00006 -0.00018 1.94557 A8 1.90633 0.00000 -0.00006 0.00012 0.00006 1.90639 A9 1.92143 0.00000 0.00011 -0.00006 0.00005 1.92148 A10 1.90633 0.00000 -0.00006 0.00012 0.00006 1.90639 A11 1.92143 0.00000 0.00011 -0.00006 0.00005 1.92148 A12 1.86048 -0.00000 0.00003 -0.00006 -0.00003 1.86045 A13 1.94595 0.00000 0.00007 -0.00011 -0.00004 1.94590 A14 1.90844 -0.00000 -0.00017 0.00011 -0.00006 1.90838 A15 1.92675 -0.00000 0.00004 0.00004 0.00008 1.92682 A16 1.90266 -0.00000 -0.00019 0.00015 -0.00004 1.90262 A17 1.91417 0.00001 0.00022 -0.00011 0.00011 1.91428 A18 1.86390 -0.00000 0.00002 -0.00007 -0.00006 1.86384 A19 1.94379 0.00000 0.00011 -0.00002 0.00008 1.94387 A20 1.89000 0.00001 -0.00004 0.00015 0.00011 1.89012 A21 1.93231 -0.00000 0.00002 -0.00007 -0.00005 1.93226 A22 1.89813 -0.00001 -0.00003 -0.00007 -0.00010 1.89803 A23 1.92843 0.00000 -0.00006 0.00010 0.00003 1.92846 A24 1.86888 -0.00000 -0.00001 -0.00008 -0.00009 1.86880 A25 1.99535 0.00001 0.00003 0.00007 0.00009 1.99544 A26 2.14371 -0.00000 -0.00001 -0.00004 -0.00004 2.14366 A27 2.14371 -0.00000 -0.00001 -0.00004 -0.00004 2.14366 A28 1.94379 0.00000 0.00011 -0.00002 0.00008 1.94387 A29 1.93231 -0.00000 0.00002 -0.00007 -0.00005 1.93226 A30 1.89000 0.00001 -0.00004 0.00015 0.00011 1.89012 A31 1.92843 0.00000 -0.00006 0.00010 0.00003 1.92846 A32 1.89813 -0.00001 -0.00003 -0.00007 -0.00010 1.89803 A33 1.86888 -0.00000 -0.00001 -0.00008 -0.00009 1.86880 A34 2.12077 -0.00000 0.00001 -0.00001 -0.00000 2.12077 A35 2.12077 -0.00000 0.00001 -0.00001 -0.00000 2.12077 A36 2.04163 0.00000 -0.00002 0.00003 0.00000 2.04164 D1 -0.95627 -0.00000 -0.00003 -0.00037 -0.00040 -0.95666 D2 1.15205 0.00000 -0.00022 -0.00017 -0.00040 1.15166 D3 -3.09395 -0.00000 -0.00016 -0.00021 -0.00037 -3.09432 D4 1.14898 -0.00000 -0.00033 -0.00018 -0.00051 1.14847 D5 -3.02588 0.00000 -0.00052 0.00001 -0.00051 -3.02639 D6 -0.98870 -0.00000 -0.00047 -0.00002 -0.00049 -0.98919 D7 -3.08854 -0.00001 -0.00038 -0.00019 -0.00057 -3.08911 D8 -0.98022 -0.00000 -0.00058 0.00001 -0.00057 -0.98079 D9 1.05697 -0.00001 -0.00052 -0.00002 -0.00055 1.05642 D10 0.92299 -0.00000 -0.00008 0.00009 0.00002 0.92300 D11 3.07596 0.00000 -0.00007 0.00015 0.00009 3.07605 D12 -1.16330 0.00000 -0.00008 0.00010 0.00002 -1.16328 D13 -1.18565 -0.00000 0.00021 -0.00007 0.00014 -1.18550 D14 0.96733 0.00000 0.00022 -0.00001 0.00021 0.96754 D15 3.01125 0.00000 0.00021 -0.00006 0.00015 3.01140 D16 3.06249 0.00000 0.00017 -0.00000 0.00017 3.06266 D17 -1.06772 0.00000 0.00018 0.00005 0.00024 -1.06748 D18 0.97620 0.00000 0.00017 0.00000 0.00017 0.97637 D19 0.95627 0.00000 0.00003 0.00037 0.00040 0.95666 D20 -1.14898 0.00000 0.00033 0.00018 0.00051 -1.14847 D21 3.08854 0.00001 0.00038 0.00019 0.00057 3.08911 D22 -1.15205 -0.00000 0.00022 0.00017 0.00040 -1.15166 D23 3.02588 -0.00000 0.00052 -0.00001 0.00051 3.02639 D24 0.98022 0.00000 0.00058 -0.00001 0.00057 0.98079 D25 3.09395 0.00000 0.00016 0.00021 0.00037 3.09432 D26 0.98870 0.00000 0.00047 0.00002 0.00049 0.98919 D27 -1.05697 0.00001 0.00052 0.00002 0.00055 -1.05642 D28 -0.92299 0.00000 0.00008 -0.00009 -0.00002 -0.92300 D29 1.16330 -0.00000 0.00008 -0.00010 -0.00002 1.16328 D30 -3.07596 -0.00000 0.00007 -0.00015 -0.00009 -3.07605 D31 1.18565 0.00000 -0.00021 0.00007 -0.00014 1.18550 D32 -3.01125 -0.00000 -0.00021 0.00006 -0.00015 -3.01140 D33 -0.96733 -0.00000 -0.00022 0.00001 -0.00021 -0.96754 D34 -3.06249 -0.00000 -0.00017 0.00000 -0.00017 -3.06266 D35 -0.97620 -0.00000 -0.00017 -0.00000 -0.00017 -0.97637 D36 1.06772 -0.00000 -0.00018 -0.00005 -0.00024 1.06748 D37 0.91725 -0.00000 -0.00034 -0.00011 -0.00045 0.91680 D38 -2.19387 0.00000 -0.00063 0.00009 -0.00054 -2.19441 D39 -1.16420 -0.00001 -0.00034 -0.00023 -0.00058 -1.16478 D40 2.00786 -0.00001 -0.00063 -0.00003 -0.00066 2.00720 D41 3.07244 -0.00000 -0.00028 -0.00015 -0.00043 3.07201 D42 -0.03868 0.00000 -0.00057 0.00006 -0.00051 -0.03920 D43 -0.91725 0.00000 0.00034 0.00011 0.00045 -0.91680 D44 -3.07244 0.00000 0.00028 0.00015 0.00043 -3.07201 D45 1.16420 0.00001 0.00034 0.00023 0.00058 1.16478 D46 2.19387 -0.00000 0.00063 -0.00009 0.00054 2.19441 D47 0.03868 -0.00000 0.00057 -0.00006 0.00051 0.03920 D48 -2.00786 0.00001 0.00063 0.00003 0.00066 -2.00720 D49 -0.01943 0.00000 0.00039 -0.00019 0.00020 -0.01923 D50 3.12798 -0.00001 -0.00008 -0.00003 -0.00011 3.12788 D51 -3.12798 0.00001 0.00008 0.00003 0.00011 -3.12788 D52 0.01943 -0.00000 -0.00039 0.00019 -0.00020 0.01923 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.203579D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5405 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5092 -DE/DX = 0.0 ! ! R15 R(5,9) 1.3329 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0982 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0851 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4945 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.3455 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3945 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0144 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.6737 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.7936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4837 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.2248 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0899 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.2248 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0899 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.5977 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4945 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3455 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.3945 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0144 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6737 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.7936 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.371 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.2893 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.7132 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.7549 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.4907 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0791 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.3249 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.8254 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.8254 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.371 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.7132 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.2893 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.4907 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.7549 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.0791 -DE/DX = 0.0 ! ! A34 A(5,9,10) 121.5111 -DE/DX = 0.0 ! ! A35 A(5,9,11) 121.5111 -DE/DX = 0.0 ! ! A36 A(10,9,11) 116.977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.79 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 66.0078 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -177.2702 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 65.8319 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -173.3704 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -56.6483 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -176.9601 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -56.1623 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 60.5597 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.8832 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.2397 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.6522 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -67.9325 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 55.424 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 172.532 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 175.4678 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -61.1757 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 55.9324 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.79 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -65.8319 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.9601 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -66.0078 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 173.3704 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 56.1623 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 177.2702 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 56.6483 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -60.5597 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.8832 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 66.6522 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.2397 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 67.9325 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -172.532 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -55.424 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -175.4678 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -55.9324 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 61.1757 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.5547 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -125.6997 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -66.7038 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 115.0418 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 176.038 -DE/DX = 0.0 ! ! D42 D(13,4,5,9) -2.2164 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -52.5547 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -176.038 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 66.7038 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 125.6997 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) 2.2164 -DE/DX = 0.0 ! ! D48 D(9,5,6,8) -115.0418 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -1.1133 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 179.2203 -DE/DX = 0.0 ! ! D51 D(6,5,9,10) -179.2203 -DE/DX = 0.0 ! ! D52 D(6,5,9,11) 1.1133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014580 -0.001268 0.009753 2 6 0 -0.008274 -0.005043 1.542324 3 6 0 1.420121 -0.001268 2.097753 4 6 0 2.241476 1.174211 1.534971 5 6 0 2.197426 1.203612 0.026749 6 6 0 0.805294 1.174211 -0.555183 7 1 0 0.847621 1.126913 -1.645858 8 1 0 0.292982 2.109409 -0.292543 9 6 0 3.295937 1.217385 -0.728057 10 1 0 4.287182 1.225939 -0.286773 11 1 0 3.239434 1.225939 -1.811619 12 1 0 1.812598 2.109409 1.919039 13 1 0 3.274799 1.126913 1.886548 14 1 0 1.915313 -0.942253 1.832409 15 1 0 1.404157 0.050331 3.190093 16 1 0 -0.540247 0.881735 1.907852 17 1 0 -0.555297 -0.874618 1.918193 18 1 0 0.410682 -0.942253 -0.357364 19 1 0 -1.040005 0.050331 -0.367031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532589 0.000000 3 C 2.533399 1.532589 0.000000 4 C 2.966114 2.540093 1.540486 0.000000 5 C 2.518927 2.936482 2.518927 1.509152 0.000000 6 C 1.540486 2.540093 2.966114 2.536014 1.509152 7 H 2.181107 3.489754 3.951603 3.473146 2.150690 8 H 2.154282 2.815741 3.382146 2.830377 2.132914 9 C 3.604026 4.191273 3.604026 2.497008 1.332910 10 H 4.483205 4.828236 3.925817 2.739770 2.113262 11 H 3.925817 4.828236 4.483205 3.492601 2.113262 12 H 3.382146 2.815741 2.154282 1.098198 2.132914 13 H 3.951603 3.489754 2.181107 1.092520 2.150690 14 H 2.816384 2.159329 1.095936 2.162006 2.818640 15 H 3.482821 2.170984 1.093675 2.168787 3.459202 16 H 2.158425 1.096805 2.158425 2.821802 3.337216 17 H 2.167316 1.093925 2.167316 3.488051 3.933711 18 H 1.095936 2.159329 2.816384 3.378189 2.818640 19 H 1.093675 2.170984 3.482821 3.955861 3.459202 6 7 8 9 10 6 C 0.000000 7 H 1.092520 0.000000 8 H 1.098198 1.761926 0.000000 9 C 2.497008 2.616256 3.162770 0.000000 10 H 3.492601 3.699662 4.090744 1.085068 0.000000 11 H 2.739770 2.399594 3.430698 1.085068 1.850117 12 H 2.830377 3.821645 2.683343 3.162770 3.430698 13 H 3.473146 4.285917 3.821645 2.616256 2.399594 14 H 3.378189 4.185661 4.057095 3.623002 3.849383 15 H 3.955861 4.985497 4.195624 4.504747 4.667171 16 H 2.821802 3.822976 2.653901 4.666582 5.314031 17 H 3.488051 4.321662 3.809376 5.119680 5.720474 18 H 2.162006 2.476404 3.054618 3.623002 4.442217 19 H 2.168787 2.521420 2.454018 4.504747 5.455953 11 12 13 14 15 11 H 0.000000 12 H 4.090744 0.000000 13 H 3.699662 1.761926 0.000000 14 H 4.442217 3.054618 2.476404 0.000000 15 H 5.455953 2.454018 2.521420 1.757785 0.000000 16 H 5.314031 2.653901 3.822976 3.059804 2.473071 17 H 5.720474 3.809376 4.321662 2.473024 2.512513 18 H 3.849383 4.057095 4.185661 2.656882 3.815320 19 H 4.667171 4.195624 4.985497 3.815320 4.315907 16 17 18 19 16 H 0.000000 17 H 1.756448 0.000000 18 H 3.059804 2.473024 0.000000 19 H 2.473071 2.512513 1.757785 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206434 -1.043371 1.266700 2 6 0 0.862299 -1.603855 0.000000 3 6 0 0.206434 -1.043371 -1.266700 4 6 0 0.206434 0.497114 -1.268007 5 6 0 -0.398609 1.048132 -0.000000 6 6 0 0.206434 0.497114 1.268007 7 1 0 -0.322070 0.882786 2.142959 8 1 0 1.246571 0.841682 1.341671 9 6 0 -1.406739 1.920097 -0.000000 10 1 0 -1.833916 2.293137 -0.925058 11 1 0 -1.833916 2.293137 0.925058 12 1 0 1.246571 0.841682 -1.341671 13 1 0 -0.322070 0.882786 -2.142959 14 1 0 -0.827845 -1.400486 -1.328441 15 1 0 0.721857 -1.412329 -2.157954 16 1 0 1.927966 -1.344367 0.000000 17 1 0 0.806715 -2.696367 -0.000000 18 1 0 -0.827845 -1.400486 1.328441 19 1 0 0.721857 -1.412329 2.157954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036321 2.4699045 1.7381268 ********************************************************************** 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") (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") (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 -- -10.17775 -10.16628 -10.16626 -10.16372 -10.16372 Alpha occ. eigenvalues -- -10.16155 -10.15379 -0.83951 -0.76673 -0.74519 Alpha occ. eigenvalues -- -0.67338 -0.61563 -0.57830 -0.52499 -0.47581 Alpha occ. eigenvalues -- -0.45730 -0.44357 -0.42035 -0.41888 -0.38585 Alpha occ. eigenvalues -- -0.38355 -0.35827 -0.34042 -0.33193 -0.31772 Alpha occ. eigenvalues -- -0.30504 -0.25148 Alpha virt. eigenvalues -- -0.00663 0.01111 0.02240 0.02482 0.03412 Alpha virt. eigenvalues -- 0.04403 0.04574 0.05694 0.05700 0.06456 Alpha virt. eigenvalues -- 0.07865 0.08453 0.09000 0.09839 0.09957 Alpha virt. eigenvalues -- 0.10592 0.10719 0.12638 0.13579 0.13963 Alpha virt. eigenvalues -- 0.15076 0.15657 0.15672 0.17441 0.17747 Alpha virt. eigenvalues -- 0.18333 0.19044 0.19412 0.19537 0.20269 Alpha virt. eigenvalues -- 0.20541 0.20876 0.22336 0.22817 0.23144 Alpha virt. eigenvalues -- 0.24148 0.25402 0.26073 0.26358 0.27517 Alpha virt. eigenvalues -- 0.28257 0.29774 0.30080 0.30954 0.32583 Alpha virt. eigenvalues -- 0.33763 0.34157 0.37483 0.41758 0.43375 Alpha virt. eigenvalues -- 0.43666 0.44683 0.45970 0.46172 0.50287 Alpha virt. eigenvalues -- 0.51288 0.52126 0.52563 0.54119 0.56057 Alpha virt. eigenvalues -- 0.56213 0.57668 0.57718 0.59618 0.61676 Alpha virt. eigenvalues -- 0.61910 0.63921 0.64667 0.64981 0.65895 Alpha virt. eigenvalues -- 0.66603 0.67133 0.68943 0.69159 0.70044 Alpha virt. eigenvalues -- 0.71802 0.72026 0.73143 0.73641 0.73779 Alpha virt. eigenvalues -- 0.75291 0.76477 0.79788 0.82226 0.83765 Alpha virt. eigenvalues -- 0.86031 0.86685 0.86927 0.88425 0.88543 Alpha virt. eigenvalues -- 0.94627 0.96562 0.97544 1.02345 1.05487 Alpha virt. eigenvalues -- 1.06887 1.10266 1.10888 1.13070 1.13653 Alpha virt. eigenvalues -- 1.17272 1.23097 1.24245 1.25181 1.26861 Alpha virt. eigenvalues -- 1.28708 1.29415 1.30931 1.31956 1.34150 Alpha virt. eigenvalues -- 1.35533 1.36609 1.37688 1.38496 1.39716 Alpha virt. eigenvalues -- 1.40936 1.42119 1.44984 1.51981 1.52754 Alpha virt. eigenvalues -- 1.53073 1.56527 1.61716 1.73009 1.74482 Alpha virt. eigenvalues -- 1.77939 1.77967 1.78651 1.84040 1.86923 Alpha virt. eigenvalues -- 1.89626 1.90664 1.94108 1.95797 1.98680 Alpha virt. eigenvalues -- 2.03788 2.07512 2.13696 2.14694 2.18726 Alpha virt. eigenvalues -- 2.20218 2.21563 2.23964 2.26637 2.28507 Alpha virt. eigenvalues -- 2.31594 2.32469 2.34368 2.35462 2.36578 Alpha virt. eigenvalues -- 2.39933 2.43658 2.43838 2.44222 2.50499 Alpha virt. eigenvalues -- 2.55359 2.55825 2.58658 2.63834 2.73169 Alpha virt. eigenvalues -- 2.73412 2.74295 2.77799 2.80540 2.81680 Alpha virt. eigenvalues -- 2.84336 2.84462 2.86941 2.87254 2.89484 Alpha virt. eigenvalues -- 2.91236 2.94484 2.96006 2.98220 3.00623 Alpha virt. eigenvalues -- 3.01901 3.19905 3.23828 3.25354 3.27222 Alpha virt. eigenvalues -- 3.29689 3.30706 3.30837 3.35782 3.38559 Alpha virt. eigenvalues -- 3.39369 3.42576 3.43831 3.47745 3.48262 Alpha virt. eigenvalues -- 3.51087 3.51282 3.53262 3.56506 3.58684 Alpha virt. eigenvalues -- 3.61451 3.61478 3.63824 3.65519 3.66530 Alpha virt. eigenvalues -- 3.66917 3.69739 3.70469 3.72069 3.73028 Alpha virt. eigenvalues -- 3.73703 3.77334 3.79059 3.81680 3.85990 Alpha virt. eigenvalues -- 3.95355 3.97656 4.02265 4.07782 4.12368 Alpha virt. eigenvalues -- 4.21663 4.24425 4.25140 4.27914 4.31316 Alpha virt. eigenvalues -- 4.35141 4.43252 4.45494 4.52001 4.55180 Alpha virt. eigenvalues -- 4.61785 4.93431 23.79040 23.88321 23.98244 Alpha virt. eigenvalues -- 23.99597 24.08035 24.08080 24.19211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040935 0.226209 -0.027589 0.034431 0.015053 0.176072 2 C 0.226209 5.196097 0.226209 -0.002050 -0.016519 -0.002050 3 C -0.027589 0.226209 5.040935 0.176072 0.015053 0.034431 4 C 0.034431 -0.002050 0.176072 5.421219 0.308933 -0.305292 5 C 0.015053 -0.016519 0.015053 0.308933 4.745827 0.308933 6 C 0.176072 -0.002050 0.034431 -0.305292 0.308933 5.421219 7 H -0.018235 0.011414 -0.005306 0.018782 -0.033844 0.405640 8 H -0.062767 -0.007896 0.007251 -0.023516 -0.073463 0.456896 9 C 0.022717 -0.063316 0.022717 -0.081602 0.390561 -0.081602 10 H -0.002865 0.000615 0.000123 -0.026988 -0.027001 0.027341 11 H 0.000123 0.000615 -0.002865 0.027341 -0.027001 -0.026988 12 H 0.007251 -0.007896 -0.062767 0.456896 -0.073463 -0.023516 13 H -0.005306 0.011414 -0.018235 0.405640 -0.033844 0.018782 14 H -0.002164 -0.060048 0.458685 -0.077648 -0.005159 0.010901 15 H 0.012799 -0.036680 0.406681 -0.018676 0.003403 -0.005083 16 H -0.053468 0.448646 -0.053468 -0.007445 0.002422 -0.007445 17 H -0.043549 0.421149 -0.043549 0.017862 -0.008466 0.017862 18 H 0.458685 -0.060048 -0.002164 0.010901 -0.005159 -0.077648 19 H 0.406681 -0.036680 0.012799 -0.005083 0.003403 -0.018676 7 8 9 10 11 12 1 C -0.018235 -0.062767 0.022717 -0.002865 0.000123 0.007251 2 C 0.011414 -0.007896 -0.063316 0.000615 0.000615 -0.007896 3 C -0.005306 0.007251 0.022717 0.000123 -0.002865 -0.062767 4 C 0.018782 -0.023516 -0.081602 -0.026988 0.027341 0.456896 5 C -0.033844 -0.073463 0.390561 -0.027001 -0.027001 -0.073463 6 C 0.405640 0.456896 -0.081602 0.027341 -0.026988 -0.023516 7 H 0.596559 -0.037251 -0.033275 0.000071 0.004912 -0.000050 8 H -0.037251 0.589315 0.029803 -0.000560 0.000515 0.000888 9 C -0.033275 0.029803 5.479603 0.395416 0.395416 0.029803 10 H 0.000071 -0.000560 0.395416 0.570778 -0.038881 0.000515 11 H 0.004912 0.000515 0.395416 -0.038881 0.570778 -0.000560 12 H -0.000050 0.000888 0.029803 0.000515 -0.000560 0.589315 13 H -0.000391 -0.000050 -0.033275 0.004912 0.000071 -0.037251 14 H -0.000040 -0.000327 0.015262 0.000206 -0.000090 0.007848 15 H 0.000118 0.000008 -0.003903 -0.000088 0.000035 -0.007341 16 H -0.000008 0.000687 0.007735 -0.000001 -0.000001 0.000687 17 H -0.000348 -0.000094 -0.004231 -0.000004 -0.000004 -0.000094 18 H -0.006421 0.007848 0.015262 -0.000090 0.000206 -0.000327 19 H -0.004923 -0.007341 -0.003903 0.000035 -0.000088 0.000008 13 14 15 16 17 18 1 C -0.005306 -0.002164 0.012799 -0.053468 -0.043549 0.458685 2 C 0.011414 -0.060048 -0.036680 0.448646 0.421149 -0.060048 3 C -0.018235 0.458685 0.406681 -0.053468 -0.043549 -0.002164 4 C 0.405640 -0.077648 -0.018676 -0.007445 0.017862 0.010901 5 C -0.033844 -0.005159 0.003403 0.002422 -0.008466 -0.005159 6 C 0.018782 0.010901 -0.005083 -0.007445 0.017862 -0.077648 7 H -0.000391 -0.000040 0.000118 -0.000008 -0.000348 -0.006421 8 H -0.000050 -0.000327 0.000008 0.000687 -0.000094 0.007848 9 C -0.033275 0.015262 -0.003903 0.007735 -0.004231 0.015262 10 H 0.004912 0.000206 -0.000088 -0.000001 -0.000004 -0.000090 11 H 0.000071 -0.000090 0.000035 -0.000001 -0.000004 0.000206 12 H -0.037251 0.007848 -0.007341 0.000687 -0.000094 -0.000327 13 H 0.596559 -0.006421 -0.004923 -0.000008 -0.000348 -0.000040 14 H -0.006421 0.591978 -0.038853 0.007652 -0.007180 0.000413 15 H -0.004923 -0.038853 0.600985 -0.007056 -0.004561 -0.000107 16 H -0.000008 0.007652 -0.007056 0.595486 -0.039875 0.007652 17 H -0.000348 -0.007180 -0.004561 -0.039875 0.599989 -0.007180 18 H -0.000040 0.000413 -0.000107 0.007652 -0.007180 0.591978 19 H 0.000118 -0.000107 -0.000331 -0.007056 -0.004561 -0.038853 19 1 C 0.406681 2 C -0.036680 3 C 0.012799 4 C -0.005083 5 C 0.003403 6 C -0.018676 7 H -0.004923 8 H -0.007341 9 C -0.003903 10 H 0.000035 11 H -0.000088 12 H 0.000008 13 H 0.000118 14 H -0.000107 15 H -0.000331 16 H -0.007056 17 H -0.004561 18 H -0.038853 19 H 0.600985 Mulliken charges: 1 1 C -0.185010 2 C -0.249182 3 C -0.185010 4 C -0.329778 5 C 0.510333 6 C -0.329778 7 H 0.102597 8 H 0.120055 9 C -0.499190 10 H 0.096466 11 H 0.096466 12 H 0.120055 13 H 0.102597 14 H 0.105092 15 H 0.103575 16 H 0.104863 17 H 0.107182 18 H 0.105092 19 H 0.103575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023657 2 C -0.037137 3 C 0.023657 4 C -0.107125 5 C 0.510333 6 C -0.107125 9 C -0.306258 Electronic spatial extent (au): = 786.7375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6936 Y= -0.7542 Z= -0.0000 Tot= 1.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9175 YY= -47.4622 ZZ= -44.1383 XY= -0.2565 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0782 YY= -1.6228 ZZ= 1.7010 XY= -0.2565 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9954 YYY= -9.3734 ZZZ= 0.0000 XYY= -1.6150 XXY= 0.8840 XXZ= -0.0000 XZZ= -0.5281 YZZ= 1.3045 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.3074 YYYY= -533.3802 ZZZZ= -373.5490 XXXY= 102.9459 XXXZ= 0.0000 YYYX= 98.5296 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.9553 XXZZ= -97.4880 YYZZ= -145.9092 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 27.6792 N-N= 3.087582329096D+02 E-N=-1.251953507164D+03 KE= 2.726987743897D+02 Symmetry A' KE= 1.891828039690D+02 Symmetry A" KE= 8.351597042072D+01 B after Tr= -0.003545 0.003411 0.002436 Rot= 1.000000 0.000352 0.000000 0.000512 Ang= 0.07 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 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,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=1.53258883 B2=1.53258883 B3=1.54048581 B4=1.50915213 B5=1.54048581 B6=1.09251986 B7=1.09819797 B8=1.33290957 B9=1.08506796 B10=1.08506796 B11=1.09819797 B12=1.09251986 B13=1.0959358 B14=1.09367468 B15=1.09680519 B16=1.093925 B17=1.0959358 B18=1.09367468 A1=111.48371111 A2=111.49448966 A3=111.37096527 A4=111.49448966 A5=110.71324676 A6=108.28925223 A7=122.82543533 A8=121.51112539 A9=121.51112539 A10=108.28925223 A11=110.71324676 A12=109.3455346 A13=110.39447352 A14=109.22475875 A15=110.08986059 A16=109.3455346 A17=110.39447352 D1=54.78999086 D2=-52.88321123 D3=-54.78999086 D4=176.23971461 D5=-66.65224271 D6=125.69968197 D7=-179.22033792 D8=1.11327087 D9=66.65224271 D10=-176.23971461 D11=-65.83186995 D12=176.96012364 D13=66.0077885 D14=-177.2701742 D15=65.83186995 D16=-176.96012364 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C7H12 methylenecyclohexane\\0,1\C,-0.0145802778,-0.00126 76469,0.0097528213\C,-0.0082742784,-0.0050433512,1.5423240295\C,1.4201 210644,-0.0012676458,2.0977527094\C,2.241476032,1.1742108593,1.5349713 672\C,2.1974258446,1.2036115527,0.026748791\C,0.8052940999,1.174210858 2,-0.5551833048\H,0.8476209668,1.1269126584,-1.6458578449\H,0.29298186 12,2.1094086407,-0.292542736\C,3.2959366656,1.2173853296,-0.7280572597 \H,4.2871821596,1.2259387673,-0.2867731314\H,3.2394336079,1.2259387664 ,-1.8116193096\H,1.8125983763,2.1094086419,1.9190388804\H,3.2747990015 ,1.1269126603,1.8865480403\H,1.9153131917,-0.942252713,1.832409275\H,1 .4041569118,0.050330959,3.1900928748\H,-0.5402472275,0.8817349378,1.90 7851972\H,-0.555297048,-0.8746182686,1.9181929686\H,0.4106816578,-0.94 22527141,-0.3573638728\H,-1.0400050945,0.050330957,-0.3670307197\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-274.0465379\RMSD=3.118e-09\RMSF=1. 339e-05\Dipole=-0.3296783,-0.0500396,0.2265277\Quadrupole=0.1680069,-0 .9149014,0.7468945,-0.4409415,0.7535268,0.3029787\PG=CS [SG(C3H2),X(C4 H10)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 31 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 40.4 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:41:36 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/557332/Gau-17385.chk" -------------------------- C7H12 methylenecyclohexane -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0145802778,-0.0012676469,0.0097528213 C,0,-0.0082742784,-0.0050433512,1.5423240295 C,0,1.4201210644,-0.0012676458,2.0977527094 C,0,2.241476032,1.1742108593,1.5349713672 C,0,2.1974258446,1.2036115527,0.026748791 C,0,0.8052940999,1.1742108582,-0.5551833048 H,0,0.8476209668,1.1269126584,-1.6458578449 H,0,0.2929818612,2.1094086407,-0.292542736 C,0,3.2959366656,1.2173853296,-0.7280572597 H,0,4.2871821596,1.2259387673,-0.2867731314 H,0,3.2394336079,1.2259387664,-1.8116193096 H,0,1.8125983763,2.1094086419,1.9190388804 H,0,3.2747990015,1.1269126603,1.8865480403 H,0,1.9153131917,-0.942252713,1.832409275 H,0,1.4041569118,0.050330959,3.1900928748 H,0,-0.5402472275,0.8817349378,1.907851972 H,0,-0.555297048,-0.8746182686,1.9181929686 H,0,0.4106816578,-0.9422527141,-0.3573638728 H,0,-1.0400050945,0.050330957,-0.3670307197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5405 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5326 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5092 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5092 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.3455 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.3945 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.0144 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.6737 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.7936 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4837 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.2248 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.0899 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.2248 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.0899 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.5977 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4945 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.3455 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.3945 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.0144 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.6737 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.7936 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.371 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 108.2893 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.7132 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.7549 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.4907 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.0791 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.3249 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.8254 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 122.8254 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.371 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 110.7132 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.2893 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.4907 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 108.7549 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.0791 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 121.5111 calculate D2E/DX2 analytically ! ! A35 A(5,9,11) 121.5111 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 116.977 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.79 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 66.0078 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -177.2702 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 65.8319 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -173.3704 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -56.6483 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -176.9601 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -56.1623 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 60.5597 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.8832 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.2397 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.6522 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) -67.9325 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 55.424 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 172.532 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 175.4678 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -61.1757 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,8) 55.9324 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.79 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -65.8319 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 176.9601 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -66.0078 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 173.3704 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 56.1623 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 177.2702 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 56.6483 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -60.5597 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.8832 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 66.6522 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -176.2397 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 67.9325 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) -172.532 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -55.424 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) -175.4678 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) -55.9324 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) 61.1757 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.5547 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -125.6997 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) -66.7038 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,9) 115.0418 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 176.038 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,9) -2.2164 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -52.5547 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -176.038 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 66.7038 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) 125.6997 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,7) 2.2164 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,8) -115.0418 calculate D2E/DX2 analytically ! ! D49 D(4,5,9,10) -1.1133 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,11) 179.2203 calculate D2E/DX2 analytically ! ! D51 D(6,5,9,10) -179.2203 calculate D2E/DX2 analytically ! ! D52 D(6,5,9,11) 1.1133 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.014580 -0.001268 0.009753 2 6 0 -0.008274 -0.005043 1.542324 3 6 0 1.420121 -0.001268 2.097753 4 6 0 2.241476 1.174211 1.534971 5 6 0 2.197426 1.203612 0.026749 6 6 0 0.805294 1.174211 -0.555183 7 1 0 0.847621 1.126913 -1.645858 8 1 0 0.292982 2.109409 -0.292543 9 6 0 3.295937 1.217385 -0.728057 10 1 0 4.287182 1.225939 -0.286773 11 1 0 3.239434 1.225939 -1.811619 12 1 0 1.812598 2.109409 1.919039 13 1 0 3.274799 1.126913 1.886548 14 1 0 1.915313 -0.942253 1.832409 15 1 0 1.404157 0.050331 3.190093 16 1 0 -0.540247 0.881735 1.907852 17 1 0 -0.555297 -0.874618 1.918193 18 1 0 0.410682 -0.942253 -0.357364 19 1 0 -1.040005 0.050331 -0.367031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532589 0.000000 3 C 2.533399 1.532589 0.000000 4 C 2.966114 2.540093 1.540486 0.000000 5 C 2.518927 2.936482 2.518927 1.509152 0.000000 6 C 1.540486 2.540093 2.966114 2.536014 1.509152 7 H 2.181107 3.489754 3.951603 3.473146 2.150690 8 H 2.154282 2.815741 3.382146 2.830377 2.132914 9 C 3.604026 4.191273 3.604026 2.497008 1.332910 10 H 4.483205 4.828236 3.925817 2.739770 2.113262 11 H 3.925817 4.828236 4.483205 3.492601 2.113262 12 H 3.382146 2.815741 2.154282 1.098198 2.132914 13 H 3.951603 3.489754 2.181107 1.092520 2.150690 14 H 2.816384 2.159329 1.095936 2.162006 2.818640 15 H 3.482821 2.170984 1.093675 2.168787 3.459202 16 H 2.158425 1.096805 2.158425 2.821802 3.337216 17 H 2.167316 1.093925 2.167316 3.488051 3.933711 18 H 1.095936 2.159329 2.816384 3.378189 2.818640 19 H 1.093675 2.170984 3.482821 3.955861 3.459202 6 7 8 9 10 6 C 0.000000 7 H 1.092520 0.000000 8 H 1.098198 1.761926 0.000000 9 C 2.497008 2.616256 3.162770 0.000000 10 H 3.492601 3.699662 4.090744 1.085068 0.000000 11 H 2.739770 2.399594 3.430698 1.085068 1.850117 12 H 2.830377 3.821645 2.683343 3.162770 3.430698 13 H 3.473146 4.285917 3.821645 2.616256 2.399594 14 H 3.378189 4.185661 4.057095 3.623002 3.849383 15 H 3.955861 4.985497 4.195624 4.504747 4.667171 16 H 2.821802 3.822976 2.653901 4.666582 5.314031 17 H 3.488051 4.321662 3.809376 5.119680 5.720474 18 H 2.162006 2.476404 3.054618 3.623002 4.442217 19 H 2.168787 2.521420 2.454018 4.504747 5.455953 11 12 13 14 15 11 H 0.000000 12 H 4.090744 0.000000 13 H 3.699662 1.761926 0.000000 14 H 4.442217 3.054618 2.476404 0.000000 15 H 5.455953 2.454018 2.521420 1.757785 0.000000 16 H 5.314031 2.653901 3.822976 3.059804 2.473071 17 H 5.720474 3.809376 4.321662 2.473024 2.512513 18 H 3.849383 4.057095 4.185661 2.656882 3.815320 19 H 4.667171 4.195624 4.985497 3.815320 4.315907 16 17 18 19 16 H 0.000000 17 H 1.756448 0.000000 18 H 3.059804 2.473024 0.000000 19 H 2.473071 2.512513 1.757785 0.000000 Stoichiometry C7H12 Framework group CS[SG(C3H2),X(C4H10)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206434 -1.043371 1.266700 2 6 0 0.862299 -1.603855 -0.000000 3 6 0 0.206434 -1.043371 -1.266700 4 6 0 0.206434 0.497114 -1.268007 5 6 0 -0.398609 1.048132 0.000000 6 6 0 0.206434 0.497114 1.268007 7 1 0 -0.322070 0.882786 2.142959 8 1 0 1.246571 0.841682 1.341671 9 6 0 -1.406739 1.920097 0.000000 10 1 0 -1.833916 2.293137 -0.925058 11 1 0 -1.833916 2.293137 0.925058 12 1 0 1.246571 0.841682 -1.341671 13 1 0 -0.322070 0.882786 -2.142959 14 1 0 -0.827845 -1.400486 -1.328441 15 1 0 0.721857 -1.412329 -2.157954 16 1 0 1.927966 -1.344367 -0.000000 17 1 0 0.806715 -2.696367 -0.000000 18 1 0 -0.827845 -1.400486 1.328441 19 1 0 0.721857 -1.412329 2.157954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1036321 2.4699045 1.7381268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 161 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 151 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7582329096 Hartrees. NAtoms= 19 NActive= 19 NUniq= 12 SFac= 2.51D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.206434 -1.043371 1.266700 2 C 2 1.9255 1.100 0.862299 -1.603855 -0.000000 3 C 3 1.9255 1.100 0.206434 -1.043371 -1.266700 4 C 4 1.9255 1.100 0.206434 0.497114 -1.268007 5 C 5 1.9255 1.100 -0.398609 1.048132 0.000000 6 C 6 1.9255 1.100 0.206434 0.497114 1.268007 7 H 7 1.4430 1.100 -0.322070 0.882786 2.142959 8 H 8 1.4430 1.100 1.246571 0.841682 1.341671 9 C 9 1.9255 1.100 -1.406739 1.920097 0.000000 10 H 10 1.4430 1.100 -1.833916 2.293137 -0.925058 11 H 11 1.4430 1.100 -1.833916 2.293137 0.925058 12 H 12 1.4430 1.100 1.246571 0.841682 -1.341671 13 H 13 1.4430 1.100 -0.322070 0.882786 -2.142959 14 H 14 1.4430 1.100 -0.827845 -1.400486 -1.328441 15 H 15 1.4430 1.100 0.721857 -1.412329 -2.157954 16 H 16 1.4430 1.100 1.927966 -1.344367 -0.000000 17 H 17 1.4430 1.100 0.806715 -2.696367 -0.000000 18 H 18 1.4430 1.100 -0.827845 -1.400486 1.328441 19 H 19 1.4430 1.100 0.721857 -1.412329 2.157954 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 1.41D-05 NBF= 151 110 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 151 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/557332/Gau-17385.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") (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") (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') 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. Inv3: Mode=1 IEnd= 5370732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 669 424. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1089 638. Error on total polarization charges = 0.01535 SCF Done: E(RB3LYP) = -274.046537876 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 261 NBasis= 261 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 261 NOA= 27 NOB= 27 NVA= 234 NVB= 234 **** Warning!!: The largest alpha MO coefficient is 0.87609448D+02 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.62D-14 2.56D-09 XBig12= 6.97D+01 3.99D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.62D-14 2.56D-09 XBig12= 7.79D+00 7.37D-01. 39 vectors produced by pass 2 Test12= 1.62D-14 2.56D-09 XBig12= 1.29D-01 5.60D-02. 39 vectors produced by pass 3 Test12= 1.62D-14 2.56D-09 XBig12= 7.69D-04 4.48D-03. 39 vectors produced by pass 4 Test12= 1.62D-14 2.56D-09 XBig12= 2.37D-06 1.89D-04. 35 vectors produced by pass 5 Test12= 1.62D-14 2.56D-09 XBig12= 4.22D-09 6.62D-06. 13 vectors produced by pass 6 Test12= 1.62D-14 2.56D-09 XBig12= 5.68D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 1.62D-14 2.56D-09 XBig12= 1.14D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 246 with 39 vectors. Isotropic polarizability for W= 0.000000 110.91 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") (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") (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 -- -10.17775 -10.16628 -10.16626 -10.16372 -10.16372 Alpha occ. eigenvalues -- -10.16155 -10.15379 -0.83951 -0.76673 -0.74519 Alpha occ. eigenvalues -- -0.67338 -0.61563 -0.57830 -0.52499 -0.47581 Alpha occ. eigenvalues -- -0.45730 -0.44357 -0.42035 -0.41888 -0.38585 Alpha occ. eigenvalues -- -0.38355 -0.35827 -0.34042 -0.33193 -0.31772 Alpha occ. eigenvalues -- -0.30504 -0.25148 Alpha virt. eigenvalues -- -0.00663 0.01111 0.02240 0.02482 0.03412 Alpha virt. eigenvalues -- 0.04403 0.04574 0.05694 0.05700 0.06456 Alpha virt. eigenvalues -- 0.07865 0.08453 0.09000 0.09839 0.09957 Alpha virt. eigenvalues -- 0.10592 0.10719 0.12638 0.13579 0.13963 Alpha virt. eigenvalues -- 0.15076 0.15657 0.15672 0.17441 0.17747 Alpha virt. eigenvalues -- 0.18333 0.19044 0.19412 0.19537 0.20269 Alpha virt. eigenvalues -- 0.20541 0.20876 0.22336 0.22817 0.23144 Alpha virt. eigenvalues -- 0.24148 0.25402 0.26073 0.26358 0.27517 Alpha virt. eigenvalues -- 0.28257 0.29774 0.30080 0.30954 0.32583 Alpha virt. eigenvalues -- 0.33763 0.34157 0.37483 0.41758 0.43375 Alpha virt. eigenvalues -- 0.43666 0.44683 0.45970 0.46172 0.50287 Alpha virt. eigenvalues -- 0.51288 0.52126 0.52563 0.54119 0.56057 Alpha virt. eigenvalues -- 0.56213 0.57668 0.57718 0.59618 0.61676 Alpha virt. eigenvalues -- 0.61910 0.63921 0.64667 0.64981 0.65895 Alpha virt. eigenvalues -- 0.66603 0.67133 0.68943 0.69159 0.70044 Alpha virt. eigenvalues -- 0.71802 0.72026 0.73143 0.73641 0.73779 Alpha virt. eigenvalues -- 0.75291 0.76477 0.79788 0.82226 0.83765 Alpha virt. eigenvalues -- 0.86031 0.86685 0.86927 0.88425 0.88543 Alpha virt. eigenvalues -- 0.94627 0.96562 0.97544 1.02345 1.05487 Alpha virt. eigenvalues -- 1.06887 1.10266 1.10888 1.13070 1.13653 Alpha virt. eigenvalues -- 1.17272 1.23097 1.24245 1.25181 1.26861 Alpha virt. eigenvalues -- 1.28708 1.29415 1.30931 1.31956 1.34150 Alpha virt. eigenvalues -- 1.35533 1.36609 1.37688 1.38496 1.39716 Alpha virt. eigenvalues -- 1.40936 1.42119 1.44984 1.51981 1.52754 Alpha virt. eigenvalues -- 1.53073 1.56527 1.61716 1.73009 1.74482 Alpha virt. eigenvalues -- 1.77939 1.77967 1.78651 1.84040 1.86923 Alpha virt. eigenvalues -- 1.89626 1.90664 1.94108 1.95797 1.98680 Alpha virt. eigenvalues -- 2.03788 2.07512 2.13696 2.14694 2.18726 Alpha virt. eigenvalues -- 2.20218 2.21563 2.23964 2.26637 2.28507 Alpha virt. eigenvalues -- 2.31594 2.32469 2.34368 2.35462 2.36578 Alpha virt. eigenvalues -- 2.39933 2.43658 2.43838 2.44222 2.50499 Alpha virt. eigenvalues -- 2.55359 2.55825 2.58658 2.63834 2.73169 Alpha virt. eigenvalues -- 2.73412 2.74295 2.77799 2.80540 2.81680 Alpha virt. eigenvalues -- 2.84336 2.84462 2.86941 2.87254 2.89484 Alpha virt. eigenvalues -- 2.91236 2.94484 2.96006 2.98220 3.00623 Alpha virt. eigenvalues -- 3.01901 3.19905 3.23828 3.25354 3.27222 Alpha virt. eigenvalues -- 3.29689 3.30706 3.30837 3.35782 3.38559 Alpha virt. eigenvalues -- 3.39369 3.42576 3.43831 3.47745 3.48262 Alpha virt. eigenvalues -- 3.51087 3.51282 3.53262 3.56506 3.58684 Alpha virt. eigenvalues -- 3.61451 3.61478 3.63824 3.65519 3.66530 Alpha virt. eigenvalues -- 3.66917 3.69739 3.70469 3.72069 3.73028 Alpha virt. eigenvalues -- 3.73703 3.77334 3.79059 3.81680 3.85990 Alpha virt. eigenvalues -- 3.95355 3.97656 4.02265 4.07782 4.12368 Alpha virt. eigenvalues -- 4.21663 4.24425 4.25140 4.27914 4.31316 Alpha virt. eigenvalues -- 4.35141 4.43252 4.45494 4.52001 4.55180 Alpha virt. eigenvalues -- 4.61785 4.93431 23.79040 23.88321 23.98244 Alpha virt. eigenvalues -- 23.99597 24.08035 24.08080 24.19211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040935 0.226209 -0.027589 0.034431 0.015053 0.176072 2 C 0.226209 5.196097 0.226209 -0.002050 -0.016519 -0.002050 3 C -0.027589 0.226209 5.040935 0.176072 0.015053 0.034431 4 C 0.034431 -0.002050 0.176072 5.421219 0.308933 -0.305292 5 C 0.015053 -0.016519 0.015053 0.308933 4.745827 0.308933 6 C 0.176072 -0.002050 0.034431 -0.305292 0.308933 5.421219 7 H -0.018235 0.011414 -0.005306 0.018782 -0.033844 0.405640 8 H -0.062767 -0.007896 0.007251 -0.023516 -0.073463 0.456896 9 C 0.022717 -0.063316 0.022717 -0.081602 0.390561 -0.081602 10 H -0.002865 0.000615 0.000123 -0.026988 -0.027001 0.027341 11 H 0.000123 0.000615 -0.002865 0.027341 -0.027001 -0.026988 12 H 0.007251 -0.007896 -0.062767 0.456896 -0.073463 -0.023516 13 H -0.005306 0.011414 -0.018235 0.405640 -0.033844 0.018782 14 H -0.002164 -0.060048 0.458685 -0.077648 -0.005159 0.010901 15 H 0.012799 -0.036680 0.406681 -0.018676 0.003403 -0.005083 16 H -0.053468 0.448646 -0.053468 -0.007445 0.002422 -0.007445 17 H -0.043549 0.421149 -0.043549 0.017862 -0.008466 0.017862 18 H 0.458685 -0.060048 -0.002164 0.010901 -0.005159 -0.077648 19 H 0.406681 -0.036680 0.012799 -0.005083 0.003403 -0.018676 7 8 9 10 11 12 1 C -0.018235 -0.062767 0.022717 -0.002865 0.000123 0.007251 2 C 0.011414 -0.007896 -0.063316 0.000615 0.000615 -0.007896 3 C -0.005306 0.007251 0.022717 0.000123 -0.002865 -0.062767 4 C 0.018782 -0.023516 -0.081602 -0.026988 0.027341 0.456896 5 C -0.033844 -0.073463 0.390561 -0.027001 -0.027001 -0.073463 6 C 0.405640 0.456896 -0.081602 0.027341 -0.026988 -0.023516 7 H 0.596559 -0.037251 -0.033275 0.000071 0.004912 -0.000050 8 H -0.037251 0.589315 0.029803 -0.000560 0.000515 0.000888 9 C -0.033275 0.029803 5.479603 0.395416 0.395416 0.029803 10 H 0.000071 -0.000560 0.395416 0.570778 -0.038881 0.000515 11 H 0.004912 0.000515 0.395416 -0.038881 0.570778 -0.000560 12 H -0.000050 0.000888 0.029803 0.000515 -0.000560 0.589315 13 H -0.000391 -0.000050 -0.033275 0.004912 0.000071 -0.037251 14 H -0.000040 -0.000327 0.015262 0.000206 -0.000090 0.007848 15 H 0.000118 0.000008 -0.003903 -0.000088 0.000035 -0.007341 16 H -0.000008 0.000687 0.007735 -0.000001 -0.000001 0.000687 17 H -0.000348 -0.000094 -0.004231 -0.000004 -0.000004 -0.000094 18 H -0.006421 0.007848 0.015262 -0.000090 0.000206 -0.000327 19 H -0.004923 -0.007341 -0.003903 0.000035 -0.000088 0.000008 13 14 15 16 17 18 1 C -0.005306 -0.002164 0.012799 -0.053468 -0.043549 0.458685 2 C 0.011414 -0.060048 -0.036680 0.448646 0.421149 -0.060048 3 C -0.018235 0.458685 0.406681 -0.053468 -0.043549 -0.002164 4 C 0.405640 -0.077648 -0.018676 -0.007445 0.017862 0.010901 5 C -0.033844 -0.005159 0.003403 0.002422 -0.008466 -0.005159 6 C 0.018782 0.010901 -0.005083 -0.007445 0.017862 -0.077648 7 H -0.000391 -0.000040 0.000118 -0.000008 -0.000348 -0.006421 8 H -0.000050 -0.000327 0.000008 0.000687 -0.000094 0.007848 9 C -0.033275 0.015262 -0.003903 0.007735 -0.004231 0.015262 10 H 0.004912 0.000206 -0.000088 -0.000001 -0.000004 -0.000090 11 H 0.000071 -0.000090 0.000035 -0.000001 -0.000004 0.000206 12 H -0.037251 0.007848 -0.007341 0.000687 -0.000094 -0.000327 13 H 0.596559 -0.006421 -0.004923 -0.000008 -0.000348 -0.000040 14 H -0.006421 0.591978 -0.038853 0.007652 -0.007180 0.000413 15 H -0.004923 -0.038853 0.600985 -0.007056 -0.004561 -0.000107 16 H -0.000008 0.007652 -0.007056 0.595486 -0.039875 0.007652 17 H -0.000348 -0.007180 -0.004561 -0.039875 0.599989 -0.007180 18 H -0.000040 0.000413 -0.000107 0.007652 -0.007180 0.591978 19 H 0.000118 -0.000107 -0.000331 -0.007056 -0.004561 -0.038853 19 1 C 0.406681 2 C -0.036680 3 C 0.012799 4 C -0.005083 5 C 0.003403 6 C -0.018676 7 H -0.004923 8 H -0.007341 9 C -0.003903 10 H 0.000035 11 H -0.000088 12 H 0.000008 13 H 0.000118 14 H -0.000107 15 H -0.000331 16 H -0.007056 17 H -0.004561 18 H -0.038853 19 H 0.600985 Mulliken charges: 1 1 C -0.185010 2 C -0.249182 3 C -0.185010 4 C -0.329778 5 C 0.510333 6 C -0.329778 7 H 0.102597 8 H 0.120055 9 C -0.499190 10 H 0.096466 11 H 0.096466 12 H 0.120055 13 H 0.102597 14 H 0.105092 15 H 0.103575 16 H 0.104863 17 H 0.107182 18 H 0.105092 19 H 0.103575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023657 2 C -0.037137 3 C 0.023657 4 C -0.107125 5 C 0.510333 6 C -0.107125 9 C -0.306258 APT charges: 1 1 C 0.161175 2 C 0.134137 3 C 0.161175 4 C 0.097338 5 C 0.174953 6 C 0.097338 7 H -0.054707 8 H -0.056881 9 C -0.257177 10 H 0.024820 11 H 0.024820 12 H -0.056881 13 H -0.054707 14 H -0.059472 15 H -0.073559 16 H -0.064090 17 H -0.065253 18 H -0.059472 19 H -0.073559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028145 2 C 0.004795 3 C 0.028145 4 C -0.014250 5 C 0.174953 6 C -0.014250 9 C -0.207538 Electronic spatial extent (au): = 786.7375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6936 Y= -0.7542 Z= 0.0000 Tot= 1.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9175 YY= -47.4622 ZZ= -44.1383 XY= -0.2565 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0782 YY= -1.6228 ZZ= 1.7010 XY= -0.2565 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9954 YYY= -9.3734 ZZZ= 0.0000 XYY= -1.6150 XXY= 0.8840 XXZ= -0.0000 XZZ= -0.5281 YZZ= 1.3045 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.3073 YYYY= -533.3801 ZZZZ= -373.5490 XXXY= 102.9459 XXXZ= 0.0000 YYYX= 98.5296 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -118.9553 XXZZ= -97.4880 YYZZ= -145.9092 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 27.6792 N-N= 3.087582329096D+02 E-N=-1.251953509595D+03 KE= 2.726987753046D+02 Symmetry A' KE= 1.891828046584D+02 Symmetry A" KE= 8.351597064627D+01 Exact polarizability: 111.195 -18.143 115.971 -0.000 0.000 105.556 Approx polarizability: 123.016 -16.485 118.945 0.000 0.000 108.699 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3559 -0.0005 -0.0002 0.0003 12.4774 13.6331 Low frequencies --- 131.6563 202.2720 303.8445 Diagonal vibrational polarizability: 3.7206279 3.9729461 1.5052528 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 -- 131.5967 202.2719 303.8444 Red. masses -- 2.6931 1.9031 1.8521 Frc consts -- 0.0275 0.0459 0.1007 IR Inten -- 0.1816 0.1682 1.3128 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.02 0.14 -0.03 0.03 -0.11 -0.01 -0.05 2 6 0.15 0.05 -0.00 -0.00 -0.00 -0.06 0.08 0.13 0.00 3 6 0.02 -0.07 0.02 -0.14 0.03 0.03 -0.11 -0.01 0.05 4 6 -0.14 -0.07 -0.02 0.09 0.02 0.05 0.02 -0.01 -0.03 5 6 -0.07 -0.02 -0.00 0.00 -0.00 0.00 0.11 0.01 -0.00 6 6 -0.14 -0.07 0.02 -0.09 -0.02 0.05 0.02 -0.01 0.03 7 1 -0.24 -0.14 -0.01 -0.25 -0.13 0.01 -0.01 0.01 -0.00 8 1 -0.18 0.02 0.12 -0.16 0.14 0.19 0.05 -0.12 0.12 9 6 0.13 0.22 -0.00 -0.00 -0.00 -0.10 0.02 -0.09 -0.00 10 1 0.22 0.32 0.00 0.13 0.02 -0.16 -0.02 -0.14 0.00 11 1 0.22 0.32 -0.00 -0.13 -0.02 -0.16 -0.02 -0.14 -0.00 12 1 -0.18 0.02 -0.12 0.16 -0.14 0.19 0.05 -0.12 -0.12 13 1 -0.24 -0.14 0.01 0.25 0.13 0.01 -0.01 0.01 0.00 14 1 0.07 -0.20 0.08 -0.21 0.18 0.20 -0.15 0.06 0.30 15 1 0.02 -0.02 -0.00 -0.34 -0.06 -0.05 -0.31 -0.12 -0.02 16 1 0.10 0.25 -0.00 -0.00 -0.00 -0.20 0.00 0.45 0.00 17 1 0.35 0.04 0.00 -0.00 -0.00 -0.05 0.39 0.11 0.00 18 1 0.07 -0.20 -0.08 0.21 -0.18 0.20 -0.15 0.06 -0.30 19 1 0.02 -0.02 0.00 0.34 0.06 -0.05 -0.31 -0.12 0.02 4 5 6 A" A' A" Frequencies -- 406.0171 408.4811 436.7976 Red. masses -- 2.2664 2.2943 2.5391 Frc consts -- 0.2201 0.2255 0.2854 IR Inten -- 1.1070 0.4447 0.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.02 0.03 0.10 0.01 0.15 -0.11 2 6 0.00 -0.00 0.06 -0.11 0.09 0.00 0.00 -0.00 -0.07 3 6 -0.00 0.01 0.05 0.02 0.03 -0.10 -0.01 -0.15 -0.11 4 6 0.10 0.03 -0.12 -0.06 0.01 -0.12 0.05 -0.13 0.07 5 6 -0.00 0.00 -0.15 0.13 -0.05 -0.00 0.00 0.00 0.02 6 6 -0.10 -0.03 -0.12 -0.06 0.01 0.12 -0.05 0.13 0.07 7 1 -0.19 0.02 -0.20 -0.32 -0.02 -0.03 -0.28 -0.03 0.01 8 1 -0.12 0.02 -0.04 -0.10 0.09 0.40 -0.12 0.28 0.28 9 6 -0.00 0.00 0.18 0.09 -0.10 0.00 -0.00 0.00 0.11 10 1 -0.15 0.34 0.38 0.07 -0.13 0.00 -0.18 -0.02 0.19 11 1 0.15 -0.34 0.38 0.07 -0.13 -0.00 0.18 0.02 0.19 12 1 0.12 -0.02 -0.04 -0.10 0.09 -0.40 0.12 -0.28 0.28 13 1 0.19 -0.02 -0.20 -0.32 -0.02 0.03 0.28 0.03 0.01 14 1 -0.04 0.11 0.14 0.05 -0.03 -0.28 0.02 -0.20 -0.20 15 1 -0.09 -0.14 0.06 0.20 0.02 0.01 0.09 -0.05 -0.10 16 1 0.00 -0.00 0.07 -0.10 0.06 0.00 0.00 -0.00 -0.15 17 1 0.00 -0.00 0.03 -0.11 0.09 0.00 -0.00 -0.00 0.13 18 1 0.04 -0.11 0.14 0.05 -0.03 0.28 -0.02 0.20 -0.20 19 1 0.09 0.14 0.06 0.20 0.02 -0.01 -0.09 0.05 -0.10 7 8 9 A' A' A" Frequencies -- 476.3006 631.6678 728.4266 Red. masses -- 1.7567 2.3624 1.0721 Frc consts -- 0.2348 0.5554 0.3352 IR Inten -- 5.2581 8.0393 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 -0.02 -0.10 0.03 0.01 0.04 -0.02 2 6 -0.06 0.14 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 3 6 -0.03 -0.01 -0.09 -0.02 -0.10 -0.03 -0.01 -0.04 -0.02 4 6 0.03 -0.03 0.02 0.01 -0.02 0.01 0.01 0.00 0.01 5 6 -0.09 -0.12 0.00 0.11 0.26 0.00 -0.00 -0.00 0.04 6 6 0.03 -0.03 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 0.01 7 1 0.27 0.15 0.04 0.06 -0.03 0.03 0.10 0.03 0.05 8 1 0.09 -0.13 -0.32 0.06 -0.20 0.08 -0.01 0.04 -0.13 9 6 0.03 0.01 -0.00 -0.11 0.07 -0.00 0.00 -0.00 0.01 10 1 0.09 0.07 -0.00 -0.24 -0.07 0.00 0.47 0.48 -0.02 11 1 0.09 0.07 0.00 -0.24 -0.07 -0.00 -0.47 -0.48 -0.02 12 1 0.09 -0.13 0.32 0.06 -0.20 -0.08 0.01 -0.04 -0.13 13 1 0.27 0.15 -0.04 0.06 -0.03 -0.03 -0.10 -0.03 0.05 14 1 -0.00 -0.05 -0.25 0.05 -0.23 -0.30 0.00 -0.07 -0.05 15 1 0.15 0.01 0.01 0.25 0.06 0.05 0.03 -0.00 -0.01 16 1 -0.13 0.43 -0.00 -0.11 0.30 -0.00 -0.00 0.00 -0.03 17 1 0.26 0.12 -0.00 0.34 -0.05 -0.00 0.00 -0.00 0.08 18 1 -0.00 -0.05 0.25 0.05 -0.23 0.30 -0.00 0.07 -0.05 19 1 0.15 0.01 -0.01 0.25 0.06 -0.05 -0.03 0.00 -0.01 10 11 12 A' A" A' Frequencies -- 761.4643 796.1968 840.9652 Red. masses -- 3.1084 1.4669 2.7530 Frc consts -- 1.0619 0.5479 1.1471 IR Inten -- 1.5767 0.5827 0.7277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.13 -0.08 0.04 -0.04 0.06 0.01 -0.15 2 6 -0.05 0.03 0.00 -0.00 0.00 -0.06 -0.15 0.20 0.00 3 6 -0.02 0.06 0.13 0.08 -0.04 -0.04 0.06 0.01 0.15 4 6 -0.08 -0.03 0.22 0.08 -0.04 0.02 0.06 -0.11 -0.05 5 6 0.11 -0.01 -0.00 0.00 0.00 0.06 -0.04 0.02 -0.00 6 6 -0.08 -0.03 -0.22 -0.08 0.04 0.02 0.06 -0.11 0.05 7 1 -0.14 -0.06 -0.24 0.21 0.18 0.13 0.04 -0.33 0.13 8 1 -0.08 -0.06 -0.11 0.02 -0.21 -0.23 0.04 -0.05 0.10 9 6 0.12 -0.10 -0.00 -0.00 0.00 0.02 -0.06 0.05 -0.00 10 1 0.10 -0.17 -0.01 -0.03 -0.08 -0.00 -0.06 0.08 0.01 11 1 0.10 -0.17 0.01 0.03 0.08 -0.00 -0.06 0.08 -0.01 12 1 -0.08 -0.06 0.11 -0.02 0.21 -0.23 0.04 -0.05 -0.10 13 1 -0.14 -0.06 0.24 -0.21 -0.18 0.13 0.04 -0.33 -0.13 14 1 0.06 -0.11 -0.15 -0.03 0.21 0.28 0.06 0.01 0.08 15 1 0.23 0.37 0.15 -0.28 -0.21 -0.17 0.18 -0.19 0.31 16 1 -0.07 0.12 -0.00 0.00 -0.00 0.09 -0.09 -0.02 0.00 17 1 0.03 0.02 0.00 -0.00 0.00 0.03 -0.36 0.21 0.00 18 1 0.06 -0.11 0.15 0.03 -0.21 0.28 0.06 0.01 -0.08 19 1 0.23 0.37 -0.15 0.28 0.21 -0.17 0.18 -0.19 -0.31 13 14 15 A' A" A' Frequencies -- 869.0219 881.3604 913.0571 Red. masses -- 1.3756 2.1738 1.3822 Frc consts -- 0.6121 0.9949 0.6789 IR Inten -- 17.0078 4.8562 73.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.02 0.10 -0.08 -0.01 -0.00 -0.00 2 6 -0.08 -0.09 0.00 0.00 0.00 0.13 0.02 0.01 0.00 3 6 0.01 -0.02 0.03 -0.02 -0.10 -0.08 -0.01 -0.00 0.00 4 6 0.06 0.04 0.02 -0.01 0.14 -0.07 -0.01 0.00 -0.00 5 6 -0.04 -0.04 0.00 -0.00 0.00 0.09 0.05 0.05 0.00 6 6 0.06 0.04 -0.02 0.01 -0.14 -0.07 -0.01 0.00 0.00 7 1 -0.17 -0.18 -0.07 -0.07 -0.35 -0.02 0.03 0.04 0.01 8 1 -0.04 0.29 0.14 -0.02 -0.10 0.06 0.02 -0.08 0.00 9 6 -0.03 -0.01 0.00 0.00 0.00 0.05 -0.11 -0.13 0.00 10 1 0.09 0.13 0.00 0.14 -0.30 -0.14 0.45 0.51 0.00 11 1 0.09 0.13 -0.00 -0.14 0.30 -0.14 0.45 0.51 -0.00 12 1 -0.04 0.29 -0.14 0.02 0.10 0.06 0.02 -0.08 -0.00 13 1 -0.17 -0.18 0.07 0.07 0.35 -0.02 0.03 0.04 -0.01 14 1 -0.06 0.23 -0.09 -0.04 -0.05 0.01 0.02 -0.07 -0.00 15 1 0.00 -0.06 0.04 -0.06 -0.27 -0.03 0.02 0.03 0.01 16 1 -0.19 0.41 -0.00 0.00 -0.00 0.14 0.04 -0.07 0.00 17 1 0.45 -0.12 0.00 -0.00 -0.00 0.41 -0.07 0.02 0.00 18 1 -0.06 0.23 0.09 0.04 0.05 0.01 0.02 -0.07 0.00 19 1 0.00 -0.06 -0.04 0.06 0.27 -0.03 0.02 0.03 -0.01 16 17 18 A" A" A' Frequencies -- 952.3048 989.6941 994.8040 Red. masses -- 1.3451 1.5715 2.4489 Frc consts -- 0.7187 0.9069 1.4279 IR Inten -- 1.5171 0.0711 7.0346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.01 -0.03 0.04 -0.02 -0.08 -0.13 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.06 -0.02 -0.05 0.00 3 6 0.07 0.01 -0.01 0.01 0.03 0.04 -0.02 -0.08 0.13 4 6 -0.09 -0.02 -0.00 0.03 -0.06 -0.08 -0.04 0.16 -0.09 5 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.07 -0.01 -0.05 -0.00 6 6 0.09 0.02 -0.00 -0.03 0.06 -0.08 -0.04 0.16 0.09 7 1 -0.18 -0.09 -0.12 -0.10 0.13 -0.15 0.14 0.33 0.13 8 1 0.03 0.11 0.29 -0.05 0.13 -0.05 0.02 0.03 -0.13 9 6 0.00 0.00 0.00 0.00 -0.00 0.13 0.06 -0.04 -0.00 10 1 0.13 0.10 -0.02 0.39 -0.36 -0.20 0.06 -0.07 -0.01 11 1 -0.13 -0.10 -0.02 -0.39 0.36 -0.20 0.06 -0.07 0.01 12 1 -0.03 -0.11 0.29 0.05 -0.13 -0.05 0.02 0.03 0.13 13 1 0.18 0.09 -0.12 0.10 -0.13 -0.15 0.14 0.33 -0.13 14 1 0.08 -0.08 0.36 0.03 -0.01 -0.01 0.06 -0.28 -0.00 15 1 -0.22 -0.00 -0.17 0.08 -0.04 0.11 0.23 -0.17 0.31 16 1 -0.00 0.00 0.38 -0.00 0.00 -0.10 -0.05 0.05 0.00 17 1 0.00 -0.00 -0.16 0.00 -0.00 -0.31 0.08 -0.06 0.00 18 1 -0.08 0.08 0.36 -0.03 0.01 -0.01 0.06 -0.28 0.00 19 1 0.22 0.00 -0.17 -0.08 0.04 0.11 0.23 -0.17 -0.31 19 20 21 A' A" A" Frequencies -- 1032.2381 1073.5032 1110.9978 Red. masses -- 2.0307 2.0311 1.0983 Frc consts -- 1.2748 1.3791 0.7987 IR Inten -- 2.1405 0.0439 0.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.06 0.05 -0.11 -0.09 -0.02 0.02 0.01 2 6 -0.06 0.13 -0.00 -0.00 0.00 0.17 0.00 0.00 -0.01 3 6 0.05 -0.12 -0.06 -0.05 0.11 -0.09 0.02 -0.02 0.01 4 6 0.00 0.05 0.11 0.01 -0.09 -0.01 -0.04 0.00 0.02 5 6 0.03 0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 6 6 0.00 0.05 -0.11 -0.01 0.09 -0.01 0.04 -0.00 0.02 7 1 -0.17 0.18 -0.27 0.01 0.10 -0.01 -0.09 0.26 -0.18 8 1 -0.06 0.23 -0.06 -0.03 0.18 -0.11 0.11 -0.29 0.28 9 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.03 10 1 0.00 -0.00 -0.00 0.08 -0.06 -0.03 0.14 -0.01 -0.04 11 1 0.00 -0.00 0.00 -0.08 0.06 -0.03 -0.14 0.01 -0.04 12 1 -0.06 0.23 0.06 0.03 -0.18 -0.11 -0.11 0.29 0.28 13 1 -0.17 0.18 0.27 -0.01 -0.10 -0.01 0.09 -0.26 -0.18 14 1 0.00 -0.04 0.19 -0.08 0.21 -0.12 -0.07 0.26 -0.12 15 1 -0.08 -0.41 -0.01 -0.12 0.29 -0.21 -0.04 0.03 -0.04 16 1 -0.01 -0.09 -0.00 -0.00 -0.00 0.42 0.00 -0.00 -0.31 17 1 -0.23 0.13 -0.00 0.00 0.00 0.43 -0.00 0.00 0.35 18 1 0.00 -0.04 -0.19 0.08 -0.21 -0.12 0.07 -0.26 -0.12 19 1 -0.08 -0.41 0.01 0.12 -0.29 -0.21 0.04 -0.03 -0.04 22 23 24 A' A" A' Frequencies -- 1127.8541 1159.7106 1250.8390 Red. masses -- 1.9617 1.3385 1.2834 Frc consts -- 1.4702 1.0606 1.1831 IR Inten -- 0.5394 1.8798 1.3054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.01 0.00 0.05 0.04 -0.06 -0.05 0.01 2 6 0.10 0.05 0.00 0.00 0.00 -0.07 0.07 0.05 -0.00 3 6 -0.11 -0.03 0.01 -0.00 -0.05 0.04 -0.06 -0.05 -0.01 4 6 0.12 0.04 0.03 0.03 0.07 0.02 0.00 0.02 -0.00 5 6 -0.07 -0.09 0.00 -0.00 -0.00 -0.05 0.01 0.05 -0.00 6 6 0.12 0.04 -0.03 -0.03 -0.07 0.02 0.00 0.02 0.00 7 1 -0.22 0.01 -0.22 -0.01 0.16 -0.08 0.10 -0.37 0.23 8 1 0.11 -0.05 0.36 -0.07 0.08 -0.16 -0.10 0.38 -0.20 9 6 -0.03 0.05 -0.00 -0.00 0.00 0.03 0.04 -0.03 0.00 10 1 -0.06 0.07 0.02 0.02 -0.14 -0.04 0.09 -0.08 -0.04 11 1 -0.06 0.07 -0.02 -0.02 0.14 -0.04 0.09 -0.08 0.04 12 1 0.11 -0.05 -0.36 0.07 -0.08 -0.16 -0.10 0.38 0.20 13 1 -0.22 0.01 0.22 0.01 -0.16 -0.08 0.10 -0.37 -0.23 14 1 -0.01 -0.26 -0.16 0.07 -0.27 0.10 -0.08 0.04 -0.19 15 1 0.14 0.17 0.06 -0.08 0.45 -0.21 0.02 0.06 -0.01 16 1 0.15 -0.22 0.00 0.00 -0.00 0.08 0.11 -0.14 0.00 17 1 -0.21 0.06 -0.00 -0.00 0.00 0.32 -0.14 0.06 -0.00 18 1 -0.01 -0.26 0.16 -0.07 0.27 0.10 -0.08 0.04 0.19 19 1 0.14 0.17 -0.06 0.08 -0.45 -0.21 0.02 0.06 0.01 25 26 27 A' A" A" Frequencies -- 1271.3436 1278.0660 1304.5179 Red. masses -- 1.3102 1.5116 1.4825 Frc consts -- 1.2477 1.4548 1.4864 IR Inten -- 1.1070 3.0742 0.3185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 -0.07 -0.02 0.03 0.05 -0.00 -0.02 2 6 0.10 -0.02 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.01 3 6 -0.04 0.04 0.01 0.07 0.02 0.03 -0.05 0.00 -0.02 4 6 -0.01 -0.07 -0.01 -0.04 0.01 -0.04 0.01 0.04 -0.02 5 6 0.03 0.02 -0.00 -0.00 0.00 0.15 -0.00 0.00 0.17 6 6 -0.01 -0.07 0.01 0.04 -0.01 -0.04 -0.01 -0.04 -0.02 7 1 -0.06 0.24 -0.15 -0.09 -0.04 -0.11 -0.14 0.44 -0.30 8 1 -0.05 0.09 -0.10 -0.09 0.37 -0.13 0.01 -0.12 0.06 9 6 -0.02 0.01 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.06 10 1 -0.05 0.04 0.02 -0.15 0.10 0.06 -0.16 0.12 0.07 11 1 -0.05 0.04 -0.02 0.15 -0.10 0.06 0.16 -0.12 0.07 12 1 -0.05 0.09 0.10 0.09 -0.37 -0.13 -0.01 0.12 0.06 13 1 -0.06 0.24 0.15 0.09 0.04 -0.11 0.14 -0.44 -0.30 14 1 -0.11 0.29 -0.25 0.02 0.17 0.05 0.00 -0.16 -0.05 15 1 0.17 -0.32 0.28 -0.02 -0.01 -0.01 0.02 -0.08 0.04 16 1 0.12 -0.11 -0.00 0.00 0.00 -0.47 0.00 0.00 0.39 17 1 0.02 -0.02 -0.00 -0.00 0.00 0.48 -0.00 -0.00 -0.11 18 1 -0.11 0.29 0.25 -0.02 -0.17 0.05 -0.00 0.16 -0.05 19 1 0.17 -0.32 -0.28 0.02 0.01 -0.01 -0.02 0.08 0.04 28 29 30 A" A' A" Frequencies -- 1345.1227 1347.1242 1368.7512 Red. masses -- 1.4448 1.2912 1.4729 Frc consts -- 1.5402 1.3806 1.6259 IR Inten -- 0.2913 0.1070 0.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.03 0.04 -0.00 0.02 -0.09 -0.05 2 6 0.00 0.00 0.02 -0.03 -0.03 -0.00 0.00 -0.00 -0.06 3 6 0.02 -0.05 -0.02 -0.03 0.04 0.00 -0.02 0.09 -0.05 4 6 -0.04 0.08 0.07 0.04 -0.08 -0.04 -0.01 0.02 0.06 5 6 -0.00 -0.00 -0.07 0.03 0.01 -0.00 -0.00 0.00 -0.09 6 6 0.04 -0.08 0.07 0.04 -0.08 0.04 0.01 -0.02 0.06 7 1 -0.00 0.22 -0.08 -0.01 0.19 -0.10 0.02 0.15 -0.00 8 1 -0.09 0.39 -0.16 -0.11 0.44 -0.15 -0.02 0.08 -0.05 9 6 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 0.03 10 1 0.02 -0.06 -0.02 -0.07 0.06 0.04 0.06 -0.05 -0.03 11 1 -0.02 0.06 -0.02 -0.07 0.06 -0.04 -0.06 0.05 -0.03 12 1 0.09 -0.39 -0.16 -0.11 0.44 0.15 0.02 -0.08 -0.05 13 1 0.00 -0.22 -0.08 -0.01 0.19 0.10 -0.02 -0.15 -0.00 14 1 -0.11 0.33 -0.15 0.11 -0.38 0.15 0.08 -0.23 0.21 15 1 0.00 -0.15 0.02 -0.03 0.12 -0.03 0.14 -0.36 0.23 16 1 0.00 -0.00 0.21 -0.07 0.13 0.00 0.00 0.00 0.02 17 1 0.00 0.00 -0.32 -0.01 -0.03 -0.00 0.00 -0.00 0.51 18 1 0.11 -0.33 -0.15 0.11 -0.38 -0.15 -0.08 0.23 0.21 19 1 -0.00 0.15 0.02 -0.03 0.12 0.03 -0.14 0.36 0.23 31 32 33 A' A" A' Frequencies -- 1374.4948 1375.5318 1450.2514 Red. masses -- 1.4496 1.4790 1.1693 Frc consts -- 1.6136 1.6487 1.4489 IR Inten -- 8.9040 0.0064 1.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.07 0.01 0.02 0.07 0.01 -0.01 -0.01 2 6 -0.01 0.05 0.00 -0.00 0.00 -0.17 0.00 0.00 0.00 3 6 0.03 -0.10 0.07 -0.01 -0.02 0.07 0.01 -0.01 0.01 4 6 -0.01 -0.02 -0.05 -0.00 -0.02 -0.03 0.01 -0.04 -0.00 5 6 0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.08 0.06 -0.00 6 6 -0.01 -0.02 0.05 0.00 0.02 -0.03 0.01 -0.04 0.00 7 1 -0.03 0.27 -0.10 0.06 -0.17 0.09 0.10 0.21 -0.04 8 1 -0.02 0.05 -0.07 0.00 0.01 0.07 -0.03 0.07 0.18 9 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 10 1 -0.12 0.11 0.08 0.00 0.01 0.00 0.40 -0.35 -0.33 11 1 -0.12 0.11 -0.08 -0.00 -0.01 0.00 0.40 -0.35 0.33 12 1 -0.02 0.05 0.07 -0.00 -0.01 0.07 -0.03 0.07 -0.18 13 1 -0.03 0.27 0.10 -0.06 0.17 0.09 0.10 0.21 0.04 14 1 -0.09 0.31 -0.15 -0.07 0.21 -0.22 -0.01 0.04 -0.02 15 1 -0.10 0.41 -0.21 0.05 -0.04 0.11 -0.02 0.06 -0.03 16 1 0.00 -0.04 -0.00 0.00 -0.00 0.70 -0.01 0.05 -0.00 17 1 -0.08 0.06 -0.00 -0.00 0.00 0.39 -0.06 0.01 0.00 18 1 -0.09 0.31 0.15 0.07 -0.21 -0.22 -0.01 0.04 0.02 19 1 -0.10 0.41 0.21 -0.05 0.04 0.11 -0.02 0.06 0.03 34 35 36 A" A' A" Frequencies -- 1471.8936 1481.1776 1483.3897 Red. masses -- 1.0957 1.1106 1.0960 Frc consts -- 1.3986 1.4355 1.4210 IR Inten -- 5.8070 10.4837 6.5412 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 0.02 0.04 -0.04 2 6 -0.00 0.00 0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.01 3 6 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.04 4 6 0.03 0.03 -0.05 0.02 0.00 -0.04 0.00 0.00 -0.02 5 6 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.02 6 6 -0.03 -0.03 -0.05 0.02 0.00 0.04 -0.00 -0.00 -0.02 7 1 0.43 0.18 0.15 -0.28 -0.07 -0.12 0.08 0.03 0.01 8 1 -0.13 0.21 0.42 0.07 -0.09 -0.29 -0.02 0.02 0.09 9 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 10 1 -0.01 -0.01 -0.00 0.11 -0.10 -0.10 -0.01 0.01 0.00 11 1 0.01 0.01 -0.00 0.11 -0.10 0.10 0.01 -0.01 0.00 12 1 0.13 -0.21 0.42 0.07 -0.09 0.29 0.02 -0.02 0.09 13 1 -0.43 -0.18 0.15 -0.28 -0.07 0.12 -0.08 -0.03 0.01 14 1 0.04 -0.07 -0.05 0.01 -0.03 0.04 -0.13 0.23 0.41 15 1 -0.08 -0.02 -0.04 0.02 0.05 -0.00 0.42 0.23 0.12 16 1 0.00 -0.00 -0.07 0.09 -0.50 0.00 -0.00 0.00 0.05 17 1 0.00 -0.00 -0.00 0.52 -0.01 -0.00 -0.00 -0.00 -0.02 18 1 -0.04 0.07 -0.05 0.01 -0.03 -0.04 0.13 -0.23 0.41 19 1 0.08 0.02 -0.04 0.02 0.05 0.00 -0.42 -0.23 0.12 37 38 39 A' A' A' Frequencies -- 1485.3066 1496.7887 1692.3646 Red. masses -- 1.0877 1.0974 5.3126 Frc consts -- 1.4138 1.4486 8.9648 IR Inten -- 14.7966 0.1926 59.2830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.02 -0.02 0.04 -0.01 0.01 -0.00 2 6 -0.03 0.02 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 -0.01 0.01 0.00 4 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.04 0.04 0.02 5 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.36 -0.31 0.00 6 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.04 0.04 -0.02 7 1 0.25 0.08 0.10 -0.18 -0.07 -0.06 0.11 -0.13 0.13 8 1 -0.08 0.13 0.24 0.05 -0.07 -0.19 -0.04 0.08 -0.08 9 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.30 0.26 -0.00 10 1 -0.06 0.06 0.06 0.05 -0.05 -0.05 0.17 -0.15 -0.43 11 1 -0.06 0.06 -0.06 0.05 -0.05 0.05 0.17 -0.15 0.43 12 1 -0.08 0.13 -0.24 0.05 -0.07 0.19 -0.04 0.08 0.08 13 1 0.25 0.08 -0.10 -0.18 -0.07 0.06 0.11 -0.13 -0.13 14 1 -0.08 0.12 0.28 -0.09 0.16 0.34 0.01 -0.03 -0.01 15 1 0.27 0.13 0.09 0.33 0.16 0.10 -0.01 -0.02 0.02 16 1 0.07 -0.35 -0.00 -0.07 0.33 0.00 0.00 -0.00 -0.00 17 1 0.35 -0.01 0.00 -0.32 -0.01 -0.00 0.01 -0.00 -0.00 18 1 -0.08 0.12 -0.28 -0.09 0.16 -0.34 0.01 -0.03 0.01 19 1 0.27 0.13 -0.09 0.33 0.16 -0.10 -0.01 -0.02 -0.02 40 41 42 A" A' A' Frequencies -- 2984.7157 2989.1140 2998.0281 Red. masses -- 1.0688 1.0694 1.0692 Frc consts -- 5.6098 5.6298 5.6622 IR Inten -- 19.9610 58.6750 31.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 0.00 3 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 4 6 0.04 0.02 -0.01 -0.05 -0.02 0.01 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.09 0.05 0.13 -0.09 0.05 0.13 0.02 -0.01 -0.03 8 1 0.64 0.20 0.04 0.64 0.20 0.04 -0.02 -0.01 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 12 1 -0.64 -0.20 0.04 0.64 0.20 -0.04 -0.02 -0.01 0.00 13 1 0.09 -0.05 0.13 -0.09 0.05 -0.13 0.02 -0.01 0.03 14 1 0.14 0.05 0.01 -0.12 -0.04 -0.01 -0.25 -0.08 -0.01 15 1 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.02 16 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.85 0.22 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.03 -0.27 0.00 18 1 -0.14 -0.05 0.01 -0.12 -0.04 0.01 -0.25 -0.08 0.01 19 1 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.02 43 44 45 A" A' A' Frequencies -- 3006.7253 3007.9912 3045.7298 Red. masses -- 1.0624 1.0611 1.0924 Frc consts -- 5.6589 5.6566 5.9706 IR Inten -- 28.1112 86.4829 110.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.03 -0.02 0.02 0.01 -0.01 0.02 2 6 -0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.03 -0.08 -0.00 3 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.01 -0.01 -0.02 4 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 7 1 0.06 -0.04 -0.09 -0.05 0.03 0.08 -0.04 0.03 0.07 8 1 -0.09 -0.03 -0.00 0.07 0.02 0.00 -0.04 -0.01 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.09 0.03 -0.00 0.07 0.02 -0.00 -0.04 -0.01 0.00 13 1 -0.06 0.04 -0.09 -0.05 0.03 -0.08 -0.04 0.03 -0.07 14 1 0.58 0.19 0.02 0.51 0.17 0.02 0.05 0.01 0.00 15 1 -0.17 0.10 0.26 -0.17 0.11 0.27 -0.13 0.09 0.23 16 1 0.00 0.00 0.00 0.20 0.06 0.00 0.26 0.05 0.00 17 1 0.00 0.00 -0.00 -0.03 -0.35 0.00 0.05 0.86 0.00 18 1 -0.58 -0.19 0.02 0.51 0.17 -0.02 0.05 0.01 -0.00 19 1 0.17 -0.10 0.26 -0.17 0.11 -0.27 -0.13 0.09 -0.23 46 47 48 A" A' A" Frequencies -- 3048.6548 3052.1207 3059.2400 Red. masses -- 1.0990 1.1018 1.0940 Frc consts -- 6.0180 6.0475 6.0326 IR Inten -- 92.6217 120.3216 71.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.05 -0.01 0.04 0.01 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.03 0.02 -0.00 -0.00 -0.00 0.00 3 6 0.05 -0.01 -0.04 0.05 -0.01 -0.04 -0.01 -0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.01 -0.04 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.01 -0.04 7 1 -0.05 0.03 0.07 0.04 -0.03 -0.07 -0.33 0.24 0.54 8 1 0.06 0.02 0.00 -0.06 -0.02 -0.00 -0.17 -0.06 -0.02 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 12 1 -0.06 -0.02 0.00 -0.06 -0.02 0.00 0.17 0.06 -0.02 13 1 0.05 -0.03 0.07 0.04 -0.03 0.07 0.33 -0.24 0.54 14 1 -0.28 -0.10 -0.02 -0.31 -0.11 -0.03 0.10 0.04 0.01 15 1 -0.30 0.21 0.51 -0.26 0.19 0.45 0.01 -0.01 -0.02 16 1 0.00 0.00 -0.00 -0.29 -0.07 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.01 -0.21 0.00 0.00 0.00 -0.00 18 1 0.28 0.10 -0.02 -0.31 -0.11 0.03 -0.10 -0.04 0.01 19 1 0.30 -0.21 0.51 -0.26 0.19 -0.45 -0.01 0.01 -0.02 49 50 51 A' A' A" Frequencies -- 3061.6761 3115.5284 3193.2258 Red. masses -- 1.0935 1.0587 1.1158 Frc consts -- 6.0395 6.0548 6.7031 IR Inten -- 51.0454 20.0738 29.6742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.04 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.04 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.33 0.23 0.53 0.02 -0.01 -0.03 -0.00 0.00 0.01 8 1 -0.16 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.05 0.04 0.00 -0.00 0.00 -0.10 10 1 0.01 -0.01 0.03 0.27 -0.24 0.61 0.28 -0.25 0.60 11 1 0.01 -0.01 -0.03 0.27 -0.24 -0.61 -0.28 0.25 0.60 12 1 -0.16 -0.06 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 13 1 -0.33 0.23 -0.53 0.02 -0.01 0.03 0.00 -0.00 0.01 14 1 -0.11 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.01 -0.11 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.11 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 -- 439.791178 730.692703 1038.325404 X -0.457407 0.000000 0.889258 Y 0.889258 -0.000000 0.457407 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19694 0.11854 0.08342 Rotational constants (GHZ): 4.10363 2.46990 1.73813 Zero-point vibrational energy 456185.7 (Joules/Mol) 109.03099 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.34 291.02 437.16 584.17 587.71 (Kelvin) 628.45 685.29 908.83 1048.04 1095.58 1145.55 1209.96 1250.33 1268.08 1313.69 1370.15 1423.95 1431.30 1485.16 1544.53 1598.48 1622.73 1668.56 1799.68 1829.18 1838.85 1876.91 1935.33 1938.21 1969.33 1977.59 1979.08 2086.59 2117.73 2131.08 2134.27 2137.02 2153.55 2434.94 4294.34 4300.67 4313.49 4326.01 4327.83 4382.13 4386.33 4391.32 4401.56 4405.07 4482.55 4594.34 Zero-point correction= 0.173752 (Hartree/Particle) Thermal correction to Energy= 0.180381 Thermal correction to Enthalpy= 0.181325 Thermal correction to Gibbs Free Energy= 0.143583 Sum of electronic and zero-point Energies= -273.872786 Sum of electronic and thermal Energies= -273.866157 Sum of electronic and thermal Enthalpies= -273.865212 Sum of electronic and thermal Free Energies= -273.902955 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.191 26.620 79.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.303 Vibrational 111.413 20.659 12.533 Vibration 1 0.612 1.922 2.923 Vibration 2 0.639 1.837 2.112 Vibration 3 0.695 1.666 1.396 Vibration 4 0.771 1.457 0.941 Vibration 5 0.773 1.452 0.932 Vibration 6 0.797 1.390 0.837 Vibration 7 0.833 1.303 0.720 Q Log10(Q) Ln(Q) Total Bot 0.904313D-66 -66.043681 -152.071196 Total V=0 0.752656D+14 13.876596 31.952044 Vib (Bot) 0.118119D-78 -78.927682 -181.737704 Vib (Bot) 1 0.154854D+01 0.189923 0.437314 Vib (Bot) 2 0.984917D+00 -0.006600 -0.015198 Vib (Bot) 3 0.624540D+00 -0.204440 -0.470740 Vib (Bot) 4 0.437045D+00 -0.359474 -0.827720 Vib (Bot) 5 0.433613D+00 -0.362898 -0.835603 Vib (Bot) 6 0.396776D+00 -0.401455 -0.924384 Vib (Bot) 7 0.352248D+00 -0.453151 -1.043419 Vib (V=0) 0.983096D+01 0.992596 2.285536 Vib (V=0) 1 0.212726D+01 0.327821 0.754836 Vib (V=0) 2 0.160456D+01 0.205357 0.472852 Vib (V=0) 3 0.130003D+01 0.113954 0.262388 Vib (V=0) 4 0.116408D+01 0.065984 0.151935 Vib (V=0) 5 0.116183D+01 0.065143 0.149997 Vib (V=0) 6 0.113830D+01 0.056258 0.129539 Vib (V=0) 7 0.111162D+01 0.045956 0.105818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.206777D+06 5.315503 12.239398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004986 0.000037750 -0.000011463 2 6 -0.000003729 -0.000011658 0.000002562 3 6 0.000012489 0.000037750 -0.000000544 4 6 -0.000018252 -0.000040945 -0.000006199 5 6 -0.000008580 0.000017654 0.000005896 6 6 -0.000000758 -0.000040945 0.000019261 7 1 -0.000007965 0.000001291 -0.000002134 8 1 0.000013247 0.000012547 -0.000007823 9 6 -0.000001093 0.000017936 0.000000751 10 1 -0.000003978 -0.000008814 -0.000000789 11 1 -0.000000690 -0.000008814 0.000003997 12 1 0.000012053 0.000012547 -0.000009560 13 1 -0.000000865 0.000001291 0.000008201 14 1 0.000003157 -0.000010702 -0.000002812 15 1 0.000001994 -0.000013428 -0.000002781 16 1 -0.000005906 0.000007508 0.000004058 17 1 -0.000003178 0.000013164 0.000002184 18 1 0.000003757 -0.000010702 -0.000001939 19 1 0.000003311 -0.000013428 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040945 RMS 0.000013390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018878 RMS 0.000005623 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 --- 0.00407 0.00447 0.00486 0.01243 0.01749 Eigenvalues --- 0.02546 0.02982 0.03530 0.03756 0.03877 Eigenvalues --- 0.03884 0.03997 0.04124 0.04695 0.05065 Eigenvalues --- 0.05623 0.05842 0.06386 0.06968 0.07436 Eigenvalues --- 0.07565 0.07780 0.07906 0.08396 0.10123 Eigenvalues --- 0.10458 0.11015 0.12412 0.17085 0.17623 Eigenvalues --- 0.18201 0.21757 0.23593 0.24989 0.25102 Eigenvalues --- 0.26586 0.29007 0.29107 0.31946 0.32038 Eigenvalues --- 0.32095 0.32120 0.32243 0.32980 0.33076 Eigenvalues --- 0.33268 0.33322 0.33690 0.35192 0.35393 Eigenvalues --- 0.60256 Angle between quadratic step and forces= 65.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037394 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89617 0.00001 0.00000 0.00000 0.00000 2.89618 R2 2.91110 -0.00002 0.00000 -0.00013 -0.00013 2.91097 R3 2.07102 0.00001 0.00000 0.00005 0.00005 2.07107 R4 2.06675 -0.00000 0.00000 -0.00001 -0.00001 2.06673 R5 2.89617 0.00001 0.00000 0.00000 0.00000 2.89618 R6 2.07266 0.00001 0.00000 0.00003 0.00003 2.07269 R7 2.06722 -0.00001 0.00000 -0.00003 -0.00003 2.06719 R8 2.91110 -0.00002 0.00000 -0.00013 -0.00013 2.91097 R9 2.07102 0.00001 0.00000 0.00005 0.00005 2.07107 R10 2.06675 -0.00000 0.00000 -0.00001 -0.00001 2.06673 R11 2.85188 -0.00001 0.00000 0.00000 0.00000 2.85188 R12 2.07529 0.00000 0.00000 0.00002 0.00002 2.07532 R13 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R14 2.85188 -0.00001 0.00000 0.00000 0.00000 2.85188 R15 2.51883 -0.00001 0.00000 -0.00001 -0.00001 2.51882 R16 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R17 2.07529 0.00000 0.00000 0.00002 0.00002 2.07532 R18 2.05048 -0.00000 0.00000 -0.00001 -0.00001 2.05047 R19 2.05048 -0.00000 0.00000 -0.00001 -0.00001 2.05047 A1 1.94595 0.00000 0.00000 -0.00001 -0.00001 1.94593 A2 1.90844 -0.00000 0.00000 -0.00010 -0.00010 1.90834 A3 1.92675 -0.00000 0.00000 0.00009 0.00009 1.92684 A4 1.90266 -0.00000 0.00000 -0.00002 -0.00002 1.90264 A5 1.91417 0.00001 0.00000 0.00013 0.00013 1.91430 A6 1.86390 -0.00000 0.00000 -0.00009 -0.00009 1.86381 A7 1.94576 -0.00001 0.00000 -0.00020 -0.00020 1.94556 A8 1.90633 0.00000 0.00000 0.00005 0.00005 1.90638 A9 1.92143 0.00000 0.00000 0.00007 0.00007 1.92150 A10 1.90633 0.00000 0.00000 0.00005 0.00005 1.90638 A11 1.92143 0.00000 0.00000 0.00007 0.00007 1.92150 A12 1.86048 -0.00000 0.00000 -0.00004 -0.00004 1.86044 A13 1.94595 0.00000 0.00000 -0.00001 -0.00001 1.94593 A14 1.90844 -0.00000 0.00000 -0.00010 -0.00010 1.90834 A15 1.92675 -0.00000 0.00000 0.00009 0.00009 1.92684 A16 1.90266 -0.00000 0.00000 -0.00002 -0.00002 1.90264 A17 1.91417 0.00001 0.00000 0.00013 0.00013 1.91430 A18 1.86390 -0.00000 0.00000 -0.00009 -0.00009 1.86381 A19 1.94379 0.00000 0.00000 0.00010 0.00010 1.94389 A20 1.89000 0.00001 0.00000 0.00015 0.00015 1.89015 A21 1.93231 -0.00000 0.00000 -0.00001 -0.00001 1.93230 A22 1.89813 -0.00001 0.00000 -0.00013 -0.00013 1.89800 A23 1.92843 0.00000 0.00000 0.00001 0.00001 1.92844 A24 1.86888 -0.00000 0.00000 -0.00013 -0.00013 1.86875 A25 1.99535 0.00001 0.00000 0.00007 0.00007 1.99542 A26 2.14371 -0.00000 0.00000 -0.00003 -0.00003 2.14367 A27 2.14371 -0.00000 0.00000 -0.00003 -0.00003 2.14367 A28 1.94379 0.00000 0.00000 0.00010 0.00010 1.94389 A29 1.93231 -0.00000 0.00000 -0.00001 -0.00001 1.93230 A30 1.89000 0.00001 0.00000 0.00015 0.00015 1.89015 A31 1.92843 0.00000 0.00000 0.00001 0.00001 1.92844 A32 1.89813 -0.00001 0.00000 -0.00013 -0.00013 1.89800 A33 1.86888 -0.00000 0.00000 -0.00013 -0.00013 1.86875 A34 2.12077 -0.00000 0.00000 -0.00001 -0.00001 2.12076 A35 2.12077 -0.00000 0.00000 -0.00001 -0.00001 2.12076 A36 2.04163 0.00000 0.00000 0.00002 0.00002 2.04165 D1 -0.95627 -0.00000 0.00000 -0.00035 -0.00035 -0.95662 D2 1.15205 0.00000 0.00000 -0.00038 -0.00038 1.15167 D3 -3.09395 -0.00000 0.00000 -0.00036 -0.00036 -3.09430 D4 1.14898 -0.00000 0.00000 -0.00046 -0.00046 1.14853 D5 -3.02588 0.00000 0.00000 -0.00049 -0.00049 -3.02637 D6 -0.98870 -0.00000 0.00000 -0.00046 -0.00046 -0.98916 D7 -3.08854 -0.00001 0.00000 -0.00058 -0.00058 -3.08911 D8 -0.98022 -0.00000 0.00000 -0.00061 -0.00061 -0.98082 D9 1.05697 -0.00001 0.00000 -0.00058 -0.00058 1.05639 D10 0.92299 -0.00000 0.00000 0.00001 0.00001 0.92299 D11 3.07596 0.00000 0.00000 0.00009 0.00009 3.07605 D12 -1.16330 0.00000 0.00000 0.00001 0.00001 -1.16329 D13 -1.18565 -0.00000 0.00000 0.00015 0.00015 -1.18549 D14 0.96733 0.00000 0.00000 0.00023 0.00023 0.96757 D15 3.01125 0.00000 0.00000 0.00016 0.00016 3.01141 D16 3.06249 0.00000 0.00000 0.00021 0.00021 3.06270 D17 -1.06772 0.00000 0.00000 0.00029 0.00029 -1.06743 D18 0.97620 0.00000 0.00000 0.00021 0.00021 0.97641 D19 0.95627 0.00000 0.00000 0.00035 0.00035 0.95662 D20 -1.14898 0.00000 0.00000 0.00046 0.00046 -1.14853 D21 3.08854 0.00001 0.00000 0.00058 0.00058 3.08911 D22 -1.15205 -0.00000 0.00000 0.00038 0.00038 -1.15167 D23 3.02588 -0.00000 0.00000 0.00049 0.00049 3.02637 D24 0.98022 0.00000 0.00000 0.00061 0.00061 0.98082 D25 3.09395 0.00000 0.00000 0.00036 0.00036 3.09430 D26 0.98870 0.00000 0.00000 0.00046 0.00046 0.98916 D27 -1.05697 0.00001 0.00000 0.00058 0.00058 -1.05639 D28 -0.92299 0.00000 0.00000 -0.00001 -0.00001 -0.92299 D29 1.16330 -0.00000 0.00000 -0.00001 -0.00001 1.16329 D30 -3.07596 -0.00000 0.00000 -0.00009 -0.00009 -3.07605 D31 1.18565 0.00000 0.00000 -0.00015 -0.00015 1.18549 D32 -3.01125 -0.00000 0.00000 -0.00016 -0.00016 -3.01141 D33 -0.96733 -0.00000 0.00000 -0.00023 -0.00023 -0.96757 D34 -3.06249 -0.00000 0.00000 -0.00021 -0.00021 -3.06270 D35 -0.97620 -0.00000 0.00000 -0.00021 -0.00021 -0.97641 D36 1.06772 -0.00000 0.00000 -0.00029 -0.00029 1.06743 D37 0.91725 -0.00000 0.00000 -0.00047 -0.00047 0.91678 D38 -2.19387 0.00000 0.00000 -0.00059 -0.00059 -2.19447 D39 -1.16420 -0.00001 0.00000 -0.00063 -0.00063 -1.16483 D40 2.00786 -0.00001 0.00000 -0.00076 -0.00075 2.00710 D41 3.07244 -0.00000 0.00000 -0.00041 -0.00041 3.07204 D42 -0.03868 0.00000 0.00000 -0.00053 -0.00053 -0.03921 D43 -0.91725 0.00000 0.00000 0.00047 0.00047 -0.91678 D44 -3.07244 0.00000 0.00000 0.00041 0.00041 -3.07204 D45 1.16420 0.00001 0.00000 0.00063 0.00063 1.16483 D46 2.19387 -0.00000 0.00000 0.00059 0.00059 2.19447 D47 0.03868 -0.00000 0.00000 0.00053 0.00053 0.03921 D48 -2.00786 0.00001 0.00000 0.00076 0.00075 -2.00710 D49 -0.01943 0.00000 0.00000 0.00021 0.00021 -0.01922 D50 3.12798 -0.00001 0.00000 -0.00007 -0.00007 3.12791 D51 -3.12798 0.00001 0.00000 0.00007 0.00007 -3.12791 D52 0.01943 -0.00000 0.00000 -0.00021 -0.00021 0.01922 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.682996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5405 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0925 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5092 -DE/DX = 0.0 ! ! R15 R(5,9) 1.3329 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0982 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0851 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4945 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.3455 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3945 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0144 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.6737 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.7936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4837 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.2248 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0899 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.2248 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0899 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.5977 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4945 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3455 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.3945 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.0144 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.6737 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.7936 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.371 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.2893 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.7132 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.7549 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.4907 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0791 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.3249 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.8254 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.8254 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.371 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.7132 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.2893 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.4907 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.7549 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.0791 -DE/DX = 0.0 ! ! A34 A(5,9,10) 121.5111 -DE/DX = 0.0 ! ! A35 A(5,9,11) 121.5111 -DE/DX = 0.0 ! ! A36 A(10,9,11) 116.977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.79 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 66.0078 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -177.2702 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 65.8319 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -173.3704 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -56.6483 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -176.9601 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -56.1623 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 60.5597 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.8832 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.2397 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.6522 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -67.9325 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 55.424 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 172.532 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 175.4678 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -61.1757 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 55.9324 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.79 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -65.8319 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.9601 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -66.0078 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 173.3704 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 56.1623 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 177.2702 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 56.6483 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -60.5597 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.8832 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 66.6522 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -176.2397 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 67.9325 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -172.532 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -55.424 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -175.4678 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -55.9324 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 61.1757 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.5547 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -125.6997 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -66.7038 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 115.0418 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 176.038 -DE/DX = 0.0 ! ! D42 D(13,4,5,9) -2.2164 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -52.5547 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -176.038 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 66.7038 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 125.6997 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) 2.2164 -DE/DX = 0.0 ! ! D48 D(9,5,6,8) -115.0418 -DE/DX = 0.0 ! ! D49 D(4,5,9,10) -1.1133 -DE/DX = 0.0 ! ! D50 D(4,5,9,11) 179.2203 -DE/DX = 0.0 ! ! D51 D(6,5,9,10) -179.2203 -DE/DX = 0.0 ! ! D52 D(6,5,9,11) 1.1133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.403121D+00 0.102463D+01 0.341780D+01 x -0.329678D+00 -0.837959D+00 -0.279513D+01 y -0.500397D-01 -0.127188D+00 -0.424254D+00 z 0.226528D+00 0.575776D+00 0.192058D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110908D+03 0.164348D+02 0.182862D+02 aniso 0.326963D+02 0.484509D+01 0.539089D+01 xx 0.122899D+03 0.182117D+02 0.202632D+02 yx 0.440143D+01 0.652224D+00 0.725697D+00 yy 0.960804D+02 0.142376D+02 0.158415D+02 zx -0.119161D+02 -0.176578D+01 -0.196469D+01 zy -0.302430D+01 -0.448155D+00 -0.498639D+00 zz 0.113744D+03 0.168551D+02 0.187539D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00052650 0.00170663 0.03318693 6 2.37525683 0.35336725 1.65176882 6 4.77662338 0.31528460 0.03318693 6 4.65001375 2.28181137 -2.10952724 6 2.26792835 1.98844454 -3.64993258 6 -0.13206607 1.96790979 -2.10952724 1 -1.76609916 1.61836952 -3.32203668 1 -0.39460695 3.84227414 -1.25824981 6 2.28671517 1.70223996 -6.15238316 1 4.03873065 1.70001247 -7.21770482 1 0.55002417 1.47100951 -7.21770482 1 4.66528645 4.17441174 -1.25824981 1 6.31571753 2.14886986 -3.32203668 1 5.01719888 -1.56843957 -0.79314493 1 6.44118853 0.67002413 1.20571420 1 2.25642542 2.16368399 2.65404512 1 2.47186060 -1.11832634 3.10027793 1 0.00720122 -1.89730196 -0.79314493 1 -1.69717999 0.13581165 1.20571420 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.403121D+00 0.102463D+01 0.341780D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.403121D+00 0.102463D+01 0.341780D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110908D+03 0.164348D+02 0.182862D+02 aniso 0.326963D+02 0.484509D+01 0.539089D+01 xx 0.105512D+03 0.156353D+02 0.173967D+02 yx 0.670079D+00 0.992954D-01 0.110481D+00 yy 0.953482D+02 0.141291D+02 0.157208D+02 zx 0.565952D-01 0.838655D-02 0.933129D-02 zy -0.862190D+00 -0.127763D+00 -0.142156D+00 zz 0.131862D+03 0.195400D+02 0.217412D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H12 methylenecyclohexane\\0,1\C,-0.0145802778,-0.001267 6469,0.0097528213\C,-0.0082742784,-0.0050433512,1.5423240295\C,1.42012 10644,-0.0012676458,2.0977527094\C,2.241476032,1.1742108593,1.53497136 72\C,2.1974258446,1.2036115527,0.026748791\C,0.8052940999,1.1742108582 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OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 1 hours 1 minutes 10.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.9 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:46:43 2021.