Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557331/Gau-16282.inp" -scrdir="/scratch/webmo-13362/557331/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16283. 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 4-methylcyclohexene ------------------------- 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 9 B11 5 A10 6 D9 0 H 5 B12 6 A11 1 D10 0 H 4 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 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 1.50537 B2 1.34091 B3 1.50597 B4 1.53831 B5 1.53527 B6 1.11613 B7 1.11619 B8 1.5366 B9 1.11437 B10 1.11436 B11 1.11399 B12 1.1185 B13 1.11486 B14 1.11554 B15 1.10397 B16 1.10392 B17 1.11583 B18 1.11545 A1 123.11164 A2 123.25134 A3 112.22437 A4 111.80751 A5 109.9062 A6 109.59528 A7 111.49962 A8 111.16672 A9 111.06961 A10 111.27347 A11 107.99658 A12 110.62134 A13 109.22681 A14 117.35927 A15 117.42274 A16 109.39047 A17 108.05294 D1 -0.33128 D2 16.00717 D3 16.08494 D4 73.29899 D5 -169.15478 D6 -173.84258 D7 60.24583 D8 179.95951 D9 -59.83676 D10 -55.22319 D11 73.99845 D12 -167.59486 D13 -164.94818 D14 -164.89986 D15 137.25912 D16 -105.76206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5054 estimate D2E/DX2 ! ! R2 R(1,6) 1.5353 estimate D2E/DX2 ! ! R3 R(1,18) 1.1158 estimate D2E/DX2 ! ! R4 R(1,19) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3409 estimate D2E/DX2 ! ! R6 R(2,17) 1.1039 estimate D2E/DX2 ! ! R7 R(3,4) 1.506 estimate D2E/DX2 ! ! R8 R(3,16) 1.104 estimate D2E/DX2 ! ! R9 R(4,5) 1.5383 estimate D2E/DX2 ! ! R10 R(4,14) 1.1149 estimate D2E/DX2 ! ! R11 R(4,15) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.5365 estimate D2E/DX2 ! ! R13 R(5,9) 1.5366 estimate D2E/DX2 ! ! R14 R(5,13) 1.1185 estimate D2E/DX2 ! ! R15 R(6,7) 1.1161 estimate D2E/DX2 ! ! R16 R(6,8) 1.1162 estimate D2E/DX2 ! ! R17 R(9,10) 1.1144 estimate D2E/DX2 ! ! R18 R(9,11) 1.1144 estimate D2E/DX2 ! ! R19 R(9,12) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8075 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.3905 estimate D2E/DX2 ! ! A3 A(2,1,19) 108.0529 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.2688 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.5272 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.6965 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.1116 estimate D2E/DX2 ! ! A8 A(1,2,17) 117.4227 estimate D2E/DX2 ! ! A9 A(3,2,17) 119.4584 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2513 estimate D2E/DX2 ! ! A11 A(2,3,16) 119.3826 estimate D2E/DX2 ! ! A12 A(4,3,16) 117.3593 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.2244 estimate D2E/DX2 ! ! A14 A(3,4,14) 107.7036 estimate D2E/DX2 ! ! A15 A(3,4,15) 109.2248 estimate D2E/DX2 ! ! A16 A(5,4,14) 110.6213 estimate D2E/DX2 ! ! A17 A(5,4,15) 109.2268 estimate D2E/DX2 ! ! A18 A(14,4,15) 107.724 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.3556 estimate D2E/DX2 ! ! A20 A(4,5,9) 111.0202 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.7782 estimate D2E/DX2 ! ! A22 A(6,5,9) 111.4996 estimate D2E/DX2 ! ! A23 A(6,5,13) 107.9966 estimate D2E/DX2 ! ! A24 A(9,5,13) 108.0969 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.3098 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.9062 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.5953 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.0213 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.7671 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.1852 estimate D2E/DX2 ! ! A31 A(5,9,10) 111.1667 estimate D2E/DX2 ! ! A32 A(5,9,11) 111.0696 estimate D2E/DX2 ! ! A33 A(5,9,12) 111.2735 estimate D2E/DX2 ! ! A34 A(10,9,11) 107.5485 estimate D2E/DX2 ! ! A35 A(10,9,12) 107.7324 estimate D2E/DX2 ! ! A36 A(11,9,12) 107.8797 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 16.0849 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -164.8999 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 137.2591 estimate D2E/DX2 ! ! D4 D(18,1,2,17) -43.7257 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -105.7621 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 73.2531 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -46.9415 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 73.299 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -169.1548 estimate D2E/DX2 ! ! D10 D(18,1,6,5) -168.1861 estimate D2E/DX2 ! ! D11 D(18,1,6,7) -47.9456 estimate D2E/DX2 ! ! D12 D(18,1,6,8) 69.6006 estimate D2E/DX2 ! ! D13 D(19,1,6,5) 73.4715 estimate D2E/DX2 ! ! D14 D(19,1,6,7) -166.288 estimate D2E/DX2 ! ! D15 D(19,1,6,8) -48.7418 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.3313 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -179.3575 estimate D2E/DX2 ! ! D18 D(17,2,3,4) -179.3273 estimate D2E/DX2 ! ! D19 D(17,2,3,16) 1.6464 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 16.0072 estimate D2E/DX2 ! ! D21 D(2,3,4,14) -105.9843 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 137.2878 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -164.9482 estimate D2E/DX2 ! ! D24 D(16,3,4,14) 73.0604 estimate D2E/DX2 ! ! D25 D(16,3,4,15) -43.6676 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -46.3154 estimate D2E/DX2 ! ! D27 D(3,4,5,9) -169.76 estimate D2E/DX2 ! ! D28 D(3,4,5,13) 71.4154 estimate D2E/DX2 ! ! D29 D(14,4,5,6) 73.9984 estimate D2E/DX2 ! ! D30 D(14,4,5,9) -49.4461 estimate D2E/DX2 ! ! D31 D(14,4,5,13) -168.2708 estimate D2E/DX2 ! ! D32 D(15,4,5,6) -167.5949 estimate D2E/DX2 ! ! D33 D(15,4,5,9) 68.9605 estimate D2E/DX2 ! ! D34 D(15,4,5,13) -49.8641 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 62.9968 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -57.7745 estimate D2E/DX2 ! ! D37 D(4,5,6,8) -175.4828 estimate D2E/DX2 ! ! D38 D(9,5,6,1) -173.8426 estimate D2E/DX2 ! ! D39 D(9,5,6,7) 65.3861 estimate D2E/DX2 ! ! D40 D(9,5,6,8) -52.3222 estimate D2E/DX2 ! ! D41 D(13,5,6,1) -55.2232 estimate D2E/DX2 ! ! D42 D(13,5,6,7) -175.9945 estimate D2E/DX2 ! ! D43 D(13,5,6,8) 66.2972 estimate D2E/DX2 ! ! D44 D(4,5,9,10) -177.5475 estimate D2E/DX2 ! ! D45 D(4,5,9,11) -57.8339 estimate D2E/DX2 ! ! D46 D(4,5,9,12) 62.3699 estimate D2E/DX2 ! ! D47 D(6,5,9,10) 60.2458 estimate D2E/DX2 ! ! D48 D(6,5,9,11) 179.9595 estimate D2E/DX2 ! ! D49 D(6,5,9,12) -59.8368 estimate D2E/DX2 ! ! D50 D(13,5,9,10) -58.3136 estimate D2E/DX2 ! ! D51 D(13,5,9,11) 61.4001 estimate D2E/DX2 ! ! D52 D(13,5,9,12) -178.3962 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 1.505366 3 6 0 1.123153 0.000000 2.237866 4 6 0 2.502763 -0.007282 1.634080 5 6 0 2.488206 0.378246 0.144935 6 6 0 1.369599 -0.394924 -0.570336 7 1 0 1.537766 -1.489539 -0.431507 8 1 0 1.389722 -0.194811 -1.668255 9 6 0 3.856318 0.119153 -0.504885 10 1 0 3.861662 0.438574 -1.572478 11 1 0 4.661887 0.683645 0.018756 12 1 0 4.120527 -0.962584 -0.473061 13 1 0 2.263527 1.470488 0.057965 14 1 0 2.927374 -1.028973 1.771026 15 1 0 3.151832 0.707874 2.192367 16 1 0 1.051386 -0.010786 3.339444 17 1 0 -0.979726 0.016841 2.013777 18 1 0 -0.773014 -0.714338 -0.370459 19 1 0 -0.288088 1.020661 -0.345674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505366 0.000000 3 C 2.503900 1.340906 0.000000 4 C 2.988995 2.506081 1.505966 0.000000 5 C 2.520961 2.860946 2.527212 1.538309 0.000000 6 C 1.535268 2.517997 2.846524 2.508740 1.536452 7 H 2.183953 2.887028 3.084831 2.719367 2.173532 8 H 2.179989 3.470036 3.920050 3.489906 2.196069 9 C 3.891053 4.350459 3.873896 2.534416 1.536596 10 H 4.192549 4.957611 4.712802 3.511041 2.199893 11 H 4.711784 4.940705 4.232547 2.783607 2.198654 12 H 4.257827 4.671133 4.154508 2.823084 2.200957 13 H 2.699861 3.062819 2.866139 2.173747 1.118498 14 H 3.572791 3.114302 2.128835 1.114855 2.194836 15 H 3.904050 3.302590 2.149115 1.115537 2.177391 16 H 3.501059 2.114088 1.103966 2.239369 3.524299 17 H 2.239519 1.103915 2.114853 3.503211 3.955975 18 H 1.115827 2.150942 3.302891 3.904974 3.477776 19 H 1.115453 2.133329 3.115771 3.572806 2.891574 6 7 8 9 10 6 C 0.000000 7 H 1.116125 0.000000 8 H 1.116189 1.796604 0.000000 9 C 2.540144 2.822934 2.745196 0.000000 10 H 2.812363 3.227992 2.553593 1.114368 0.000000 11 H 3.514185 3.832179 3.784806 1.114357 1.797900 12 H 2.810570 2.636297 3.078191 1.113989 1.799715 13 H 2.161858 3.086758 2.552761 2.163306 2.505440 14 H 2.882821 2.644671 3.858608 2.713098 3.769033 15 H 3.467715 3.783986 4.338695 2.849220 3.840630 16 H 3.941472 4.079625 5.022488 4.760608 5.676843 17 H 3.516606 3.819210 4.383656 5.453572 6.039712 18 H 2.175492 2.438107 2.575191 4.705687 4.924863 19 H 2.191411 3.105192 2.457975 4.244310 4.366268 11 12 13 14 15 11 H 0.000000 12 H 1.801394 0.000000 13 H 2.524439 3.106489 0.000000 14 H 3.002006 2.542429 3.102028 0.000000 15 H 2.646778 3.291398 2.434407 1.801262 0.000000 16 H 4.954282 4.986054 3.798889 2.648767 2.498826 17 H 6.021008 5.758143 4.056720 4.051924 4.192755 18 H 5.625299 4.900907 3.765314 4.286937 4.898488 19 H 4.974800 4.835843 2.622214 4.361263 4.286320 16 17 18 19 16 H 0.000000 17 H 2.425608 0.000000 18 H 4.193662 2.502386 0.000000 19 H 4.054401 2.655753 1.801663 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279679 -1.232711 -0.121376 2 6 0 -1.917886 0.128946 -0.052753 3 6 0 -1.212055 1.264385 0.050252 4 6 0 0.292109 1.298587 0.115498 5 6 0 0.924480 -0.028493 -0.337672 6 6 0 0.186951 -1.198645 0.331268 7 1 0 0.239913 -1.076185 1.439390 8 1 0 0.678007 -2.169766 0.082946 9 6 0 2.428471 -0.057775 -0.024173 10 1 0 2.897695 -0.999631 -0.390983 11 1 0 2.956269 0.793154 -0.513192 12 1 0 2.614184 0.009199 1.072183 13 1 0 0.798305 -0.127996 -1.444567 14 1 0 0.580623 1.532234 1.166721 15 1 0 0.669153 2.125139 -0.531859 16 1 0 -1.744416 2.229857 0.106774 17 1 0 -3.019394 0.177477 -0.107092 18 1 0 -1.848485 -1.941495 0.526046 19 1 0 -1.356196 -1.597752 -1.172625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4631621 2.3007680 1.6383563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 306.5412602873 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 -1.279679 -1.232711 -0.121376 2 C 2 1.9255 1.100 -1.917886 0.128946 -0.052753 3 C 3 1.9255 1.100 -1.212055 1.264385 0.050252 4 C 4 1.9255 1.100 0.292109 1.298587 0.115498 5 C 5 1.9255 1.100 0.924480 -0.028493 -0.337672 6 C 6 1.9255 1.100 0.186951 -1.198645 0.331268 7 H 7 1.4430 1.100 0.239913 -1.076185 1.439390 8 H 8 1.4430 1.100 0.678007 -2.169766 0.082946 9 C 9 1.9255 1.100 2.428471 -0.057775 -0.024173 10 H 10 1.4430 1.100 2.897695 -0.999631 -0.390983 11 H 11 1.4430 1.100 2.956269 0.793154 -0.513192 12 H 12 1.4430 1.100 2.614184 0.009199 1.072183 13 H 13 1.4430 1.100 0.798305 -0.127996 -1.444567 14 H 14 1.4430 1.100 0.580623 1.532234 1.166721 15 H 15 1.4430 1.100 0.669153 2.125139 -0.531859 16 H 16 1.4430 1.100 -1.744416 2.229857 0.106774 17 H 17 1.4430 1.100 -3.019394 0.177477 -0.107092 18 H 18 1.4430 1.100 -1.848485 -1.941495 0.526046 19 H 19 1.4430 1.100 -1.356196 -1.597752 -1.172625 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.76D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 5696652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1343 574. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 913 414. Error on total polarization charges = 0.01593 SCF Done: E(RB3LYP) = -274.043221644 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -- -10.17351 -10.17077 -10.16982 -10.16710 -10.16626 Alpha occ. eigenvalues -- -10.16579 -10.16090 -0.83762 -0.76207 -0.73935 Alpha occ. eigenvalues -- -0.67168 -0.61343 -0.57544 -0.51333 -0.48441 Alpha occ. eigenvalues -- -0.44133 -0.43728 -0.42018 -0.39954 -0.38981 Alpha occ. eigenvalues -- -0.37379 -0.37004 -0.35760 -0.32389 -0.30856 Alpha occ. eigenvalues -- -0.30407 -0.24633 Alpha virt. eigenvalues -- 0.00012 0.01149 0.01921 0.02564 0.02575 Alpha virt. eigenvalues -- 0.04333 0.04938 0.05633 0.05917 0.06667 Alpha virt. eigenvalues -- 0.07351 0.08169 0.08963 0.09901 0.10218 Alpha virt. eigenvalues -- 0.10815 0.10892 0.12350 0.13357 0.14495 Alpha virt. eigenvalues -- 0.15459 0.15650 0.15910 0.16222 0.17531 Alpha virt. eigenvalues -- 0.18362 0.18541 0.19243 0.19534 0.20097 Alpha virt. eigenvalues -- 0.20981 0.21524 0.22319 0.22623 0.23002 Alpha virt. eigenvalues -- 0.23800 0.24510 0.25488 0.25876 0.27468 Alpha virt. eigenvalues -- 0.27660 0.28922 0.29347 0.30432 0.31583 Alpha virt. eigenvalues -- 0.33774 0.36690 0.39429 0.40918 0.41813 Alpha virt. eigenvalues -- 0.44293 0.45754 0.46613 0.48841 0.49484 Alpha virt. eigenvalues -- 0.50625 0.51934 0.53226 0.53793 0.54232 Alpha virt. eigenvalues -- 0.55161 0.56776 0.57583 0.58984 0.60073 Alpha virt. eigenvalues -- 0.61377 0.62529 0.62818 0.63556 0.64317 Alpha virt. eigenvalues -- 0.65790 0.66615 0.67343 0.68702 0.70439 Alpha virt. eigenvalues -- 0.70520 0.71598 0.71851 0.73378 0.74778 Alpha virt. eigenvalues -- 0.75339 0.77610 0.78582 0.80535 0.82104 Alpha virt. eigenvalues -- 0.82667 0.86565 0.87161 0.89993 0.91199 Alpha virt. eigenvalues -- 0.94713 0.98093 0.98794 1.01701 1.04133 Alpha virt. eigenvalues -- 1.06711 1.10032 1.13274 1.15393 1.16087 Alpha virt. eigenvalues -- 1.17205 1.18632 1.21007 1.24174 1.26839 Alpha virt. eigenvalues -- 1.27227 1.27913 1.28116 1.29912 1.31095 Alpha virt. eigenvalues -- 1.32118 1.35893 1.37398 1.39213 1.41983 Alpha virt. eigenvalues -- 1.43323 1.44768 1.47327 1.48223 1.51334 Alpha virt. eigenvalues -- 1.53593 1.56140 1.59424 1.65519 1.71523 Alpha virt. eigenvalues -- 1.72288 1.77930 1.79343 1.80219 1.83438 Alpha virt. eigenvalues -- 1.88152 1.95277 1.95565 1.97912 1.99662 Alpha virt. eigenvalues -- 2.00468 2.09475 2.12371 2.14393 2.16134 Alpha virt. eigenvalues -- 2.20321 2.21315 2.22985 2.24513 2.26983 Alpha virt. eigenvalues -- 2.29230 2.31089 2.34091 2.35365 2.37035 Alpha virt. eigenvalues -- 2.38141 2.40015 2.41613 2.42917 2.45416 Alpha virt. eigenvalues -- 2.50000 2.52471 2.56782 2.66169 2.67756 Alpha virt. eigenvalues -- 2.70366 2.71044 2.72628 2.77560 2.78249 Alpha virt. eigenvalues -- 2.80421 2.83177 2.85327 2.87804 2.90103 Alpha virt. eigenvalues -- 2.92049 2.97368 2.97976 3.00590 3.03461 Alpha virt. eigenvalues -- 3.09838 3.14114 3.19286 3.25441 3.27044 Alpha virt. eigenvalues -- 3.28546 3.30543 3.33798 3.34935 3.37634 Alpha virt. eigenvalues -- 3.40477 3.42492 3.43864 3.46525 3.48051 Alpha virt. eigenvalues -- 3.48894 3.52087 3.53830 3.55582 3.56233 Alpha virt. eigenvalues -- 3.59132 3.61993 3.63194 3.64896 3.65806 Alpha virt. eigenvalues -- 3.66596 3.67732 3.72352 3.73793 3.75139 Alpha virt. eigenvalues -- 3.76299 3.77178 3.79138 3.81050 3.85577 Alpha virt. eigenvalues -- 3.91517 3.93011 3.98153 4.00934 4.04827 Alpha virt. eigenvalues -- 4.17627 4.19671 4.20566 4.23069 4.24890 Alpha virt. eigenvalues -- 4.35042 4.38208 4.41677 4.52762 4.54463 Alpha virt. eigenvalues -- 4.58637 4.91966 23.73657 23.85059 23.91972 Alpha virt. eigenvalues -- 23.96123 23.99196 24.07077 24.22800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640351 0.138659 0.093460 -0.120830 0.091893 -0.041265 2 C 0.138659 5.006688 0.640296 -0.018054 -0.071458 0.043123 3 C 0.093460 0.640296 5.156167 0.103237 0.071042 -0.104520 4 C -0.120830 -0.018054 0.103237 5.446958 0.206496 -0.040151 5 C 0.091893 -0.071458 0.071042 0.206496 4.922845 0.128602 6 C -0.041265 0.043123 -0.104520 -0.040151 0.128602 5.427187 7 H -0.086763 0.025220 -0.006701 -0.002450 -0.073035 0.483434 8 H -0.026874 0.018591 -0.007432 0.023981 -0.048847 0.401221 9 C -0.091381 0.006097 -0.050258 -0.026076 0.131750 0.023880 10 H -0.003017 0.001082 -0.004480 0.027312 -0.059274 -0.010815 11 H 0.000595 -0.001167 0.005999 -0.019734 -0.040412 0.025758 12 H -0.003578 0.001948 -0.006608 -0.014290 -0.019903 -0.027413 13 H -0.031399 0.023660 -0.016552 -0.038314 0.422759 -0.040315 14 H 0.005843 0.003753 -0.079521 0.458941 -0.043957 -0.018589 15 H -0.002639 0.011042 -0.040700 0.405251 -0.045551 0.021906 16 H 0.010151 -0.036627 0.400549 -0.047287 0.006760 -0.000715 17 H -0.060963 0.398336 -0.036890 0.011490 0.001620 0.018529 18 H 0.429636 -0.057931 0.014249 0.000472 0.015466 -0.061035 19 H 0.435209 -0.057456 -0.013855 0.009900 -0.020496 -0.035870 7 8 9 10 11 12 1 C -0.086763 -0.026874 -0.091381 -0.003017 0.000595 -0.003578 2 C 0.025220 0.018591 0.006097 0.001082 -0.001167 0.001948 3 C -0.006701 -0.007432 -0.050258 -0.004480 0.005999 -0.006608 4 C -0.002450 0.023981 -0.026076 0.027312 -0.019734 -0.014290 5 C -0.073035 -0.048847 0.131750 -0.059274 -0.040412 -0.019903 6 C 0.483434 0.401221 0.023880 -0.010815 0.025758 -0.027413 7 H 0.583941 -0.039110 -0.000277 -0.000195 -0.000367 0.004067 8 H -0.039110 0.602801 -0.012019 0.004199 -0.000046 -0.000107 9 C -0.000277 -0.012019 5.404978 0.420348 0.398019 0.433802 10 H -0.000195 0.004199 0.420348 0.567602 -0.026842 -0.032313 11 H -0.000367 -0.000046 0.398019 -0.026842 0.571810 -0.031778 12 H 0.004067 -0.000107 0.433802 -0.032313 -0.031778 0.557856 13 H 0.007815 -0.005995 -0.019998 -0.006521 -0.006767 0.007796 14 H 0.000928 -0.000324 -0.006614 -0.000091 -0.000511 0.003970 15 H 0.000146 -0.000355 -0.009571 -0.000301 0.003833 -0.000291 16 H -0.000175 0.000102 -0.000417 0.000021 -0.000020 -0.000010 17 H -0.000133 -0.000355 0.000974 -0.000004 -0.000003 -0.000004 18 H -0.008027 -0.002968 -0.001102 -0.000014 0.000017 0.000025 19 H 0.007624 -0.008586 0.000541 0.000022 -0.000000 0.000014 13 14 15 16 17 18 1 C -0.031399 0.005843 -0.002639 0.010151 -0.060963 0.429636 2 C 0.023660 0.003753 0.011042 -0.036627 0.398336 -0.057931 3 C -0.016552 -0.079521 -0.040700 0.400549 -0.036890 0.014249 4 C -0.038314 0.458941 0.405251 -0.047287 0.011490 0.000472 5 C 0.422759 -0.043957 -0.045551 0.006760 0.001620 0.015466 6 C -0.040315 -0.018589 0.021906 -0.000715 0.018529 -0.061035 7 H 0.007815 0.000928 0.000146 -0.000175 -0.000133 -0.008027 8 H -0.005995 -0.000324 -0.000355 0.000102 -0.000355 -0.002968 9 C -0.019998 -0.006614 -0.009571 -0.000417 0.000974 -0.001102 10 H -0.006521 -0.000091 -0.000301 0.000021 -0.000004 -0.000014 11 H -0.006767 -0.000511 0.003833 -0.000020 -0.000003 0.000017 12 H 0.007796 0.003970 -0.000291 -0.000010 -0.000004 0.000025 13 H 0.633735 0.007793 -0.009848 -0.000082 -0.000238 0.000228 14 H 0.007793 0.588741 -0.041050 0.000975 -0.000364 0.000413 15 H -0.009848 -0.041050 0.599862 -0.005672 -0.000239 0.000000 16 H -0.000082 0.000975 -0.005672 0.590648 -0.011075 -0.000280 17 H -0.000238 -0.000364 -0.000239 -0.011075 0.591486 -0.005504 18 H 0.000228 0.000413 0.000000 -0.000280 -0.005504 0.600680 19 H 0.001415 -0.000463 0.000431 -0.000385 0.001041 -0.039930 19 1 C 0.435209 2 C -0.057456 3 C -0.013855 4 C 0.009900 5 C -0.020496 6 C -0.035870 7 H 0.007624 8 H -0.008586 9 C 0.000541 10 H 0.000022 11 H -0.000000 12 H 0.000014 13 H 0.001415 14 H -0.000463 15 H 0.000431 16 H -0.000385 17 H 0.001041 18 H -0.039930 19 H 0.595738 Mulliken charges: 1 1 C -0.377089 2 C -0.075801 3 C -0.117483 4 C -0.366853 5 C 0.423701 6 C -0.192951 7 H 0.104058 8 H 0.102123 9 C -0.602676 10 H 0.123283 11 H 0.121618 12 H 0.126816 13 H 0.070829 14 H 0.120127 15 H 0.113746 16 H 0.093540 17 H 0.092296 18 H 0.115606 19 H 0.125109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.136374 2 C 0.016495 3 C -0.023943 4 C -0.132979 5 C 0.494530 6 C 0.013230 9 C -0.230958 Electronic spatial extent (au): = 813.5937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3099 Y= -0.2459 Z= -0.0980 Tot= 0.4076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5748 YY= -44.6312 ZZ= -46.5983 XY= 0.7255 XZ= -0.1928 YZ= 0.2551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6401 YY= 1.3036 ZZ= -0.6635 XY= 0.7255 XZ= -0.1928 YZ= 0.2551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5941 YYY= 1.9196 ZZZ= 0.2409 XYY= -0.5899 XXY= -1.1506 XXZ= -0.9445 XZZ= 3.5286 YZZ= -1.6448 YYZ= -0.8817 XYZ= 0.0303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.6640 YYYY= -363.1697 ZZZZ= -103.7362 XXXY= 1.6969 XXXZ= -2.0361 YYYX= -4.7597 YYYZ= -0.5473 ZZZX= 1.7450 ZZZY= 1.6472 XXYY= -173.2482 XXZZ= -138.7280 YYZZ= -79.8072 XXYZ= -0.7393 YYXZ= -4.4207 ZZXY= 5.2158 N-N= 3.065412602873D+02 E-N=-1.247328786024D+03 KE= 2.723728371819D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008679568 -0.003658128 -0.004557687 2 6 -0.001284583 0.000987280 0.011021182 3 6 -0.009962557 -0.000703753 0.005798873 4 6 0.003825191 0.004103871 0.006199613 5 6 0.005228455 0.001121226 -0.005387882 6 6 -0.000488937 -0.000766705 -0.008580203 7 1 -0.002124278 0.011577246 -0.001817086 8 1 0.000824116 -0.002918406 0.012831451 9 6 0.008704851 0.001827490 -0.004446188 10 1 -0.000008415 -0.003784467 0.012035135 11 1 -0.008427534 -0.006865296 -0.005877449 12 1 -0.003107437 0.011578915 -0.000006797 13 1 0.002103147 -0.012242043 0.002323296 14 1 0.000462582 0.010692242 -0.002074990 15 1 -0.005085828 -0.010307985 -0.004901176 16 1 0.000754957 0.000063816 -0.010825614 17 1 0.009663724 -0.000141929 -0.005017570 18 1 0.006335831 0.010787328 0.003302664 19 1 0.001266282 -0.011350702 -0.000019571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012831451 RMS 0.006499643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013129743 RMS 0.004185325 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 --- 0.00282 0.00511 0.00591 0.01222 0.01293 Eigenvalues --- 0.01751 0.02976 0.03095 0.03908 0.04252 Eigenvalues --- 0.04559 0.04899 0.05298 0.05420 0.05451 Eigenvalues --- 0.05745 0.06030 0.07890 0.08027 0.09297 Eigenvalues --- 0.09363 0.09873 0.11764 0.14544 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.17321 Eigenvalues --- 0.19316 0.21947 0.27629 0.27888 0.28126 Eigenvalues --- 0.28823 0.31052 0.31397 0.31717 0.31953 Eigenvalues --- 0.31960 0.31991 0.32021 0.32029 0.32091 Eigenvalues --- 0.32142 0.32143 0.32181 0.33247 0.33253 Eigenvalues --- 0.54629 RFO step: Lambda=-6.67924961D-03 EMin= 2.81857685D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01866426 RMS(Int)= 0.00023112 Iteration 2 RMS(Cart)= 0.00026255 RMS(Int)= 0.00008723 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84473 0.00103 0.00000 0.00207 0.00207 2.84680 R2 2.90124 -0.00090 0.00000 -0.00292 -0.00297 2.89827 R3 2.10861 -0.01239 0.00000 -0.03794 -0.03794 2.07066 R4 2.10790 -0.01071 0.00000 -0.03275 -0.03275 2.07515 R5 2.53394 -0.00886 0.00000 -0.01634 -0.01631 2.51763 R6 2.08610 -0.01089 0.00000 -0.03210 -0.03210 2.05399 R7 2.84586 0.00169 0.00000 0.00442 0.00446 2.85032 R8 2.08619 -0.01085 0.00000 -0.03200 -0.03200 2.05420 R9 2.90698 -0.00176 0.00000 -0.00557 -0.00558 2.90141 R10 2.10677 -0.00988 0.00000 -0.03015 -0.03015 2.07662 R11 2.10806 -0.01202 0.00000 -0.03677 -0.03677 2.07129 R12 2.90347 -0.00203 0.00000 -0.00372 -0.00371 2.89976 R13 2.90374 -0.00371 0.00000 -0.01259 -0.01259 2.89115 R14 2.11366 -0.01256 0.00000 -0.03878 -0.03878 2.07488 R15 2.10917 -0.01190 0.00000 -0.03647 -0.03647 2.07270 R16 2.10929 -0.01313 0.00000 -0.04025 -0.04025 2.06904 R17 2.10585 -0.01261 0.00000 -0.03845 -0.03845 2.06740 R18 2.10583 -0.01233 0.00000 -0.03758 -0.03758 2.06824 R19 2.10514 -0.01198 0.00000 -0.03647 -0.03647 2.06866 A1 1.95141 -0.00126 0.00000 0.00221 0.00196 1.95337 A2 1.90922 0.00032 0.00000 0.00637 0.00628 1.91550 A3 1.88588 0.00196 0.00000 0.01657 0.01665 1.90253 A4 1.90710 0.00226 0.00000 0.01830 0.01825 1.92535 A5 1.92906 -0.00107 0.00000 -0.01276 -0.01271 1.91635 A6 1.87966 -0.00227 0.00000 -0.03206 -0.03201 1.84764 A7 2.14870 0.00070 0.00000 0.00200 0.00190 2.15060 A8 2.04941 -0.00034 0.00000 -0.00094 -0.00091 2.04850 A9 2.08494 -0.00035 0.00000 -0.00092 -0.00088 2.08406 A10 2.15114 0.00100 0.00000 0.00378 0.00372 2.15486 A11 2.08362 -0.00046 0.00000 -0.00151 -0.00150 2.08212 A12 2.04831 -0.00054 0.00000 -0.00214 -0.00213 2.04618 A13 1.95868 0.00041 0.00000 0.01040 0.01020 1.96888 A14 1.87978 0.00197 0.00000 0.02330 0.02348 1.90326 A15 1.90633 0.00039 0.00000 0.00788 0.00772 1.91405 A16 1.93071 -0.00201 0.00000 -0.02107 -0.02122 1.90949 A17 1.90637 0.00102 0.00000 0.01016 0.01001 1.91638 A18 1.88014 -0.00186 0.00000 -0.03223 -0.03235 1.84779 A19 1.90862 -0.00119 0.00000 0.00588 0.00544 1.91406 A20 1.93767 0.00075 0.00000 0.01164 0.01150 1.94917 A21 1.89854 -0.00064 0.00000 -0.02332 -0.02330 1.87524 A22 1.94604 0.00198 0.00000 0.01672 0.01654 1.96258 A23 1.88490 -0.00062 0.00000 -0.01042 -0.01037 1.87452 A24 1.88665 -0.00035 0.00000 -0.00234 -0.00224 1.88441 A25 1.92527 0.00200 0.00000 0.02171 0.02156 1.94683 A26 1.91823 -0.00092 0.00000 -0.01231 -0.01223 1.90599 A27 1.91280 0.00021 0.00000 0.00898 0.00893 1.92173 A28 1.90278 -0.00075 0.00000 -0.00812 -0.00805 1.89473 A29 1.93325 -0.00065 0.00000 -0.00339 -0.00361 1.92964 A30 1.87073 0.00003 0.00000 -0.00806 -0.00809 1.86264 A31 1.94023 0.00020 0.00000 0.00217 0.00215 1.94237 A32 1.93853 0.00101 0.00000 0.00685 0.00684 1.94537 A33 1.94209 -0.00089 0.00000 -0.00710 -0.00709 1.93499 A34 1.87708 -0.00023 0.00000 0.00196 0.00193 1.87900 A35 1.88028 0.00019 0.00000 -0.00030 -0.00030 1.87998 A36 1.88286 -0.00030 0.00000 -0.00365 -0.00363 1.87922 D1 0.28074 -0.00115 0.00000 -0.02159 -0.02158 0.25915 D2 -2.87805 -0.00085 0.00000 -0.01193 -0.01195 -2.89000 D3 2.39562 0.00110 0.00000 0.00723 0.00726 2.40288 D4 -0.76316 0.00139 0.00000 0.01690 0.01689 -0.74627 D5 -1.84590 -0.00034 0.00000 -0.01821 -0.01820 -1.86410 D6 1.27851 -0.00004 0.00000 -0.00854 -0.00857 1.26994 D7 -0.81928 0.00078 0.00000 0.03027 0.03045 -0.78883 D8 1.27931 0.00054 0.00000 0.02611 0.02615 1.30546 D9 -2.95231 0.00016 0.00000 0.01437 0.01436 -2.93795 D10 -2.93540 -0.00034 0.00000 0.00837 0.00845 -2.92696 D11 -0.83681 -0.00058 0.00000 0.00421 0.00415 -0.83266 D12 1.21476 -0.00096 0.00000 -0.00753 -0.00764 1.20712 D13 1.28232 0.00170 0.00000 0.04404 0.04413 1.32645 D14 -2.90227 0.00145 0.00000 0.03987 0.03983 -2.86244 D15 -0.85071 0.00107 0.00000 0.02813 0.02804 -0.82266 D16 -0.00578 0.00054 0.00000 0.01438 0.01432 0.00854 D17 -3.13038 0.00060 0.00000 0.00515 0.00507 -3.12531 D18 -3.12985 0.00023 0.00000 0.00452 0.00450 -3.12535 D19 0.02874 0.00029 0.00000 -0.00471 -0.00475 0.02398 D20 0.27938 -0.00057 0.00000 -0.02019 -0.02025 0.25913 D21 -1.84977 0.00034 0.00000 -0.01626 -0.01639 -1.86617 D22 2.39612 0.00125 0.00000 0.00491 0.00490 2.40102 D23 -2.87889 -0.00063 0.00000 -0.01113 -0.01116 -2.89005 D24 1.27514 0.00028 0.00000 -0.00721 -0.00731 1.26783 D25 -0.76214 0.00119 0.00000 0.01397 0.01398 -0.74816 D26 -0.80836 0.00193 0.00000 0.03717 0.03720 -0.77115 D27 -2.96287 -0.00025 0.00000 0.00407 0.00411 -2.95876 D28 1.24643 0.00013 0.00000 0.01455 0.01463 1.26106 D29 1.29152 0.00333 0.00000 0.05925 0.05911 1.35063 D30 -0.86300 0.00115 0.00000 0.02615 0.02602 -0.83698 D31 -2.93688 0.00153 0.00000 0.03664 0.03654 -2.90034 D32 -2.92508 0.00048 0.00000 0.01337 0.01334 -2.91174 D33 1.20359 -0.00171 0.00000 -0.01973 -0.01975 1.18384 D34 -0.87029 -0.00132 0.00000 -0.00924 -0.00923 -0.87952 D35 1.09950 -0.00153 0.00000 -0.04162 -0.04172 1.05778 D36 -1.00836 -0.00116 0.00000 -0.03475 -0.03478 -1.04313 D37 -3.06275 -0.00036 0.00000 -0.01797 -0.01805 -3.08080 D38 -3.03413 -0.00007 0.00000 -0.01140 -0.01140 -3.04553 D39 1.14120 0.00029 0.00000 -0.00453 -0.00446 1.13674 D40 -0.91319 0.00109 0.00000 0.01225 0.01227 -0.90092 D41 -0.96383 0.00027 0.00000 -0.01100 -0.01106 -0.97489 D42 -3.07168 0.00063 0.00000 -0.00413 -0.00412 -3.07580 D43 1.15710 0.00144 0.00000 0.01265 0.01261 1.16972 D44 -3.09879 0.00011 0.00000 0.01691 0.01693 -3.08186 D45 -1.00939 0.00063 0.00000 0.02538 0.02542 -0.98397 D46 1.08856 0.00033 0.00000 0.02061 0.02064 1.10920 D47 1.05149 -0.00028 0.00000 -0.01062 -0.01064 1.04084 D48 3.14089 0.00024 0.00000 -0.00214 -0.00215 3.13873 D49 -1.04435 -0.00005 0.00000 -0.00692 -0.00694 -1.05129 D50 -1.01776 -0.00046 0.00000 -0.00620 -0.00622 -1.02398 D51 1.07163 0.00006 0.00000 0.00227 0.00227 1.07391 D52 -3.11360 -0.00023 0.00000 -0.00250 -0.00251 -3.11611 Item Value Threshold Converged? Maximum Force 0.013130 0.000450 NO RMS Force 0.004185 0.000300 NO Maximum Displacement 0.072222 0.001800 NO RMS Displacement 0.018714 0.001200 NO Predicted change in Energy=-3.490814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007220 -0.008833 0.004161 2 6 0 -0.001033 -0.000318 1.510585 3 6 0 1.116489 -0.000008 2.235908 4 6 0 2.499184 0.002623 1.633255 5 6 0 2.497737 0.367515 0.141888 6 6 0 1.364479 -0.381385 -0.571927 7 1 0 1.526705 -1.459183 -0.449210 8 1 0 1.388245 -0.179722 -1.647822 9 6 0 3.861898 0.114952 -0.503069 10 1 0 3.871442 0.433136 -1.549756 11 1 0 4.657239 0.658471 0.016430 12 1 0 4.114747 -0.949798 -0.476280 13 1 0 2.280720 1.441150 0.065942 14 1 0 2.950020 -0.990755 1.765649 15 1 0 3.140858 0.698994 2.185258 16 1 0 1.046583 -0.009057 3.320654 17 1 0 -0.964162 0.013104 2.014185 18 1 0 -0.773562 -0.702707 -0.359052 19 1 0 -0.305478 0.984066 -0.357874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506461 0.000000 3 C 2.498699 1.332272 0.000000 4 C 2.989338 2.503226 1.508324 0.000000 5 C 2.536812 2.872714 2.535319 1.535358 0.000000 6 C 1.533698 2.519264 2.844448 2.509550 1.534489 7 H 2.159163 2.881504 3.083396 2.723831 2.151540 8 H 2.169233 3.455114 3.897372 3.468847 2.175661 9 C 3.904188 4.357790 3.879754 2.536433 1.529933 10 H 4.201668 4.954759 4.701982 3.492849 2.180145 11 H 4.711966 4.936193 4.230436 2.775151 2.182623 12 H 4.255214 4.667846 4.153025 2.822639 2.175354 13 H 2.709416 3.061245 2.853266 2.138587 1.097978 14 H 3.579425 3.123257 2.136483 1.098900 2.164730 15 H 3.894689 3.288723 2.142251 1.096078 2.167682 16 H 3.479890 2.091394 1.087034 2.226545 3.514571 17 H 2.226301 1.086927 2.092472 3.484247 3.951689 18 H 1.095748 2.141423 3.286320 3.895849 3.478177 19 H 1.098124 2.133738 3.117387 3.576864 2.913403 6 7 8 9 10 6 C 0.000000 7 H 1.096825 0.000000 8 H 1.094890 1.758653 0.000000 9 C 2.547194 2.816723 2.741578 0.000000 10 H 2.811487 3.207782 2.559586 1.094022 0.000000 11 H 3.502818 3.808086 3.762795 1.094467 1.766690 12 H 2.810020 2.637833 3.065834 1.094689 1.767499 13 H 2.137290 3.040699 2.522047 2.140724 2.481324 14 H 2.889556 2.674108 3.840404 2.683504 3.724029 15 H 3.453232 3.768772 4.305380 2.843960 3.815071 16 H 3.923248 4.067587 4.983133 4.749973 5.647677 17 H 3.502308 3.800048 4.356753 5.444061 6.021725 18 H 2.172506 2.423141 2.570574 4.709225 4.927878 19 H 2.167726 3.055275 2.426328 4.259515 4.378444 11 12 13 14 15 11 H 0.000000 12 H 1.767368 0.000000 13 H 2.502575 3.061747 0.000000 14 H 2.948611 2.526759 3.041566 0.000000 15 H 2.646671 3.278836 2.404607 1.751497 0.000000 16 H 4.939669 4.971452 3.770855 2.646667 2.485246 17 H 6.000639 5.738023 4.045271 4.048496 4.165441 18 H 5.611363 4.895953 3.755713 4.296788 4.874522 19 H 4.987452 4.826204 2.660257 4.359764 4.292554 16 17 18 19 16 H 0.000000 17 H 2.398009 0.000000 18 H 4.163450 2.486155 0.000000 19 H 4.043010 2.646374 1.750517 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291714 -1.227958 -0.114215 2 6 0 -1.919731 0.139913 -0.051394 3 6 0 -1.212032 1.263930 0.052042 4 6 0 0.294947 1.295857 0.107155 5 6 0 0.934646 -0.030672 -0.326929 6 6 0 0.180333 -1.202402 0.315502 7 1 0 0.236126 -1.097693 1.405890 8 1 0 0.662046 -2.153257 0.065279 9 6 0 2.433251 -0.062391 -0.020547 10 1 0 2.894064 -0.984701 -0.386444 11 1 0 2.955502 0.777972 -0.488416 12 1 0 2.612032 -0.005823 1.057962 13 1 0 0.809354 -0.116191 -1.414378 14 1 0 0.611366 1.535733 1.131811 15 1 0 0.669853 2.111992 -0.521139 16 1 0 -1.732213 2.216793 0.107781 17 1 0 -3.004142 0.194656 -0.101046 18 1 0 -1.858974 -1.924980 0.512715 19 1 0 -1.373216 -1.612154 -1.139704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5016178 2.2984841 1.6351082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 307.5734424738 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 -1.291714 -1.227958 -0.114215 2 C 2 1.9255 1.100 -1.919731 0.139913 -0.051394 3 C 3 1.9255 1.100 -1.212032 1.263930 0.052042 4 C 4 1.9255 1.100 0.294947 1.295857 0.107155 5 C 5 1.9255 1.100 0.934646 -0.030672 -0.326929 6 C 6 1.9255 1.100 0.180333 -1.202402 0.315502 7 H 7 1.4430 1.100 0.236126 -1.097693 1.405890 8 H 8 1.4430 1.100 0.662046 -2.153257 0.065279 9 C 9 1.9255 1.100 2.433251 -0.062391 -0.020547 10 H 10 1.4430 1.100 2.894064 -0.984701 -0.386444 11 H 11 1.4430 1.100 2.955502 0.777972 -0.488416 12 H 12 1.4430 1.100 2.612032 -0.005823 1.057962 13 H 13 1.4430 1.100 0.809354 -0.116191 -1.414378 14 H 14 1.4430 1.100 0.611366 1.535733 1.131811 15 H 15 1.4430 1.100 0.669853 2.111992 -0.521139 16 H 16 1.4430 1.100 -1.732213 2.216793 0.107781 17 H 17 1.4430 1.100 -3.004142 0.194656 -0.101046 18 H 18 1.4430 1.100 -1.858974 -1.924980 0.512715 19 H 19 1.4430 1.100 -1.373216 -1.612154 -1.139704 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.48D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557331/Gau-16283.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000525 -0.000024 0.001698 Ang= -0.20 deg. 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1182 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1370 1349. Error on total polarization charges = 0.01558 SCF Done: E(RB3LYP) = -274.046696188 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580154 -0.000073737 0.000358362 2 6 -0.000027647 0.000621241 0.000103682 3 6 0.000301457 -0.000650958 -0.000060810 4 6 -0.001131968 0.000278902 0.000622136 5 6 0.000251607 0.000910530 -0.000900385 6 6 -0.000062934 -0.000483843 -0.000236160 7 1 0.000005820 -0.000206089 -0.000411724 8 1 0.000205591 0.000238071 0.000632468 9 6 0.000072220 -0.000159940 -0.000376717 10 1 -0.000288730 -0.000115619 0.000420480 11 1 -0.000630852 -0.000266999 0.000091528 12 1 0.000009328 -0.000019572 0.000020737 13 1 0.000009723 0.000100598 -0.000030746 14 1 0.000777098 0.000218500 0.000502353 15 1 -0.000048440 -0.000628333 0.000105448 16 1 0.000391664 0.000050167 -0.000167276 17 1 0.000041806 0.000008557 -0.000267313 18 1 0.000267628 0.000584072 0.000070527 19 1 -0.000723526 -0.000405549 -0.000476590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131968 RMS 0.000412066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828602 RMS 0.000249043 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= -3.47D-03 DEPred=-3.49D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3243D-01 Trust test= 9.95D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00504 0.00570 0.01217 0.01293 Eigenvalues --- 0.01748 0.02918 0.02985 0.03817 0.04128 Eigenvalues --- 0.04558 0.04912 0.05277 0.05401 0.05459 Eigenvalues --- 0.05739 0.05980 0.08062 0.08209 0.09356 Eigenvalues --- 0.09472 0.10016 0.11901 0.14776 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.17685 Eigenvalues --- 0.19510 0.21944 0.27660 0.27867 0.28145 Eigenvalues --- 0.28700 0.30834 0.31329 0.31628 0.31772 Eigenvalues --- 0.31970 0.31993 0.32015 0.32052 0.32093 Eigenvalues --- 0.32140 0.32151 0.32530 0.33248 0.33289 Eigenvalues --- 0.54730 RFO step: Lambda=-9.22035570D-05 EMin= 2.81888140D-03 Quartic linear search produced a step of 0.02605. Iteration 1 RMS(Cart)= 0.00864748 RMS(Int)= 0.00004306 Iteration 2 RMS(Cart)= 0.00004707 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84680 0.00006 0.00005 -0.00007 -0.00001 2.84678 R2 2.89827 -0.00015 -0.00008 -0.00024 -0.00032 2.89795 R3 2.07066 -0.00058 -0.00099 -0.00109 -0.00208 2.06859 R4 2.07515 -0.00001 -0.00085 0.00063 -0.00023 2.07493 R5 2.51763 0.00021 -0.00043 0.00045 0.00002 2.51765 R6 2.05399 -0.00016 -0.00084 0.00016 -0.00068 2.05331 R7 2.85032 -0.00072 0.00012 -0.00269 -0.00258 2.84775 R8 2.05420 -0.00019 -0.00083 0.00006 -0.00078 2.05342 R9 2.90141 0.00083 -0.00015 0.00321 0.00307 2.90447 R10 2.07662 0.00018 -0.00079 0.00120 0.00041 2.07703 R11 2.07129 -0.00037 -0.00096 -0.00045 -0.00141 2.06988 R12 2.89976 -0.00020 -0.00010 -0.00004 -0.00013 2.89963 R13 2.89115 -0.00072 -0.00033 -0.00231 -0.00263 2.88852 R14 2.07488 0.00010 -0.00101 0.00111 0.00010 2.07498 R15 2.07270 0.00016 -0.00095 0.00125 0.00030 2.07299 R16 2.06904 -0.00057 -0.00105 -0.00102 -0.00207 2.06697 R17 2.06740 -0.00044 -0.00100 -0.00061 -0.00161 2.06579 R18 2.06824 -0.00055 -0.00098 -0.00098 -0.00196 2.06628 R19 2.06866 0.00002 -0.00095 0.00081 -0.00014 2.06852 A1 1.95337 -0.00000 0.00005 0.00215 0.00218 1.95555 A2 1.91550 0.00007 0.00016 -0.00156 -0.00139 1.91411 A3 1.90253 0.00009 0.00043 0.00362 0.00404 1.90657 A4 1.92535 0.00001 0.00048 -0.00189 -0.00140 1.92395 A5 1.91635 0.00019 -0.00033 0.00326 0.00291 1.91926 A6 1.84764 -0.00038 -0.00083 -0.00596 -0.00678 1.84086 A7 2.15060 0.00013 0.00005 0.00080 0.00082 2.15142 A8 2.04850 -0.00029 -0.00002 -0.00180 -0.00183 2.04668 A9 2.08406 0.00016 -0.00002 0.00106 0.00103 2.08509 A10 2.15486 0.00003 0.00010 0.00022 0.00029 2.15515 A11 2.08212 0.00038 -0.00004 0.00243 0.00238 2.08451 A12 2.04618 -0.00041 -0.00006 -0.00258 -0.00265 2.04353 A13 1.96888 -0.00023 0.00027 0.00083 0.00108 1.96996 A14 1.90326 0.00019 0.00061 0.00309 0.00370 1.90696 A15 1.91405 -0.00001 0.00020 -0.00194 -0.00174 1.91231 A16 1.90949 0.00018 -0.00055 0.00332 0.00275 1.91224 A17 1.91638 0.00032 0.00026 0.00091 0.00117 1.91755 A18 1.84779 -0.00047 -0.00084 -0.00666 -0.00750 1.84030 A19 1.91406 0.00018 0.00014 0.00237 0.00248 1.91654 A20 1.94917 -0.00000 0.00030 -0.00205 -0.00176 1.94741 A21 1.87524 -0.00003 -0.00061 0.00161 0.00100 1.87624 A22 1.96258 -0.00037 0.00043 -0.00540 -0.00497 1.95761 A23 1.87452 0.00005 -0.00027 0.00169 0.00142 1.87594 A24 1.88441 0.00018 -0.00006 0.00226 0.00221 1.88662 A25 1.94683 -0.00025 0.00056 0.00108 0.00162 1.94845 A26 1.90599 0.00017 -0.00032 0.00292 0.00260 1.90859 A27 1.92173 0.00013 0.00023 -0.00156 -0.00133 1.92040 A28 1.89473 0.00015 -0.00021 0.00340 0.00319 1.89792 A29 1.92964 -0.00011 -0.00009 -0.00513 -0.00522 1.92442 A30 1.86264 -0.00007 -0.00021 -0.00061 -0.00081 1.86183 A31 1.94237 -0.00028 0.00006 -0.00163 -0.00157 1.94080 A32 1.94537 -0.00049 0.00018 -0.00350 -0.00332 1.94205 A33 1.93499 0.00013 -0.00018 0.00096 0.00077 1.93577 A34 1.87900 0.00042 0.00005 0.00270 0.00275 1.88175 A35 1.87998 0.00012 -0.00001 0.00116 0.00115 1.88113 A36 1.87922 0.00014 -0.00009 0.00056 0.00047 1.87969 D1 0.25915 -0.00002 -0.00056 -0.01153 -0.01209 0.24706 D2 -2.89000 0.00006 -0.00031 -0.00244 -0.00276 -2.89275 D3 2.40288 0.00004 0.00019 -0.01357 -0.01338 2.38950 D4 -0.74627 0.00012 0.00044 -0.00448 -0.00404 -0.75031 D5 -1.86410 -0.00032 -0.00047 -0.01953 -0.02001 -1.88410 D6 1.26994 -0.00024 -0.00022 -0.01044 -0.01067 1.25927 D7 -0.78883 -0.00003 0.00079 0.00856 0.00935 -0.77948 D8 1.30546 0.00011 0.00068 0.01540 0.01608 1.32154 D9 -2.93795 0.00019 0.00037 0.01548 0.01585 -2.92209 D10 -2.92696 -0.00013 0.00022 0.01040 0.01062 -2.91633 D11 -0.83266 0.00001 0.00011 0.01724 0.01735 -0.81531 D12 1.20712 0.00010 -0.00020 0.01733 0.01712 1.22424 D13 1.32645 0.00021 0.00115 0.01682 0.01797 1.34442 D14 -2.86244 0.00035 0.00104 0.02366 0.02470 -2.83774 D15 -0.82266 0.00044 0.00073 0.02374 0.02447 -0.79819 D16 0.00854 0.00012 0.00037 0.01250 0.01287 0.02141 D17 -3.12531 -0.00001 0.00013 0.00249 0.00260 -3.12271 D18 -3.12535 0.00004 0.00012 0.00324 0.00335 -3.12200 D19 0.02398 -0.00009 -0.00012 -0.00677 -0.00692 0.01707 D20 0.25913 -0.00015 -0.00053 -0.00929 -0.00981 0.24932 D21 -1.86617 -0.00037 -0.00043 -0.01626 -0.01669 -1.88286 D22 2.40102 0.00009 0.00013 -0.00895 -0.00882 2.39220 D23 -2.89005 -0.00002 -0.00029 0.00055 0.00025 -2.88980 D24 1.26783 -0.00023 -0.00019 -0.00643 -0.00663 1.26120 D25 -0.74816 0.00023 0.00036 0.00088 0.00124 -0.74692 D26 -0.77115 -0.00013 0.00097 0.00550 0.00647 -0.76469 D27 -2.95876 0.00022 0.00011 0.01222 0.01233 -2.94643 D28 1.26106 0.00002 0.00038 0.00964 0.01002 1.27109 D29 1.35063 0.00010 0.00154 0.01236 0.01389 1.36452 D30 -0.83698 0.00044 0.00068 0.01908 0.01976 -0.81722 D31 -2.90034 0.00024 0.00095 0.01650 0.01745 -2.88289 D32 -2.91174 -0.00019 0.00035 0.00675 0.00710 -2.90464 D33 1.18384 0.00016 -0.00051 0.01348 0.01296 1.19680 D34 -0.87952 -0.00004 -0.00024 0.01090 0.01066 -0.86887 D35 1.05778 0.00015 -0.00109 -0.00655 -0.00763 1.05015 D36 -1.04313 -0.00001 -0.00091 -0.01307 -0.01398 -1.05711 D37 -3.08080 0.00006 -0.00047 -0.01145 -0.01192 -3.09272 D38 -3.04553 0.00002 -0.00030 -0.01135 -0.01164 -3.05717 D39 1.13674 -0.00014 -0.00012 -0.01787 -0.01799 1.11875 D40 -0.90092 -0.00008 0.00032 -0.01625 -0.01593 -0.91685 D41 -0.97489 0.00006 -0.00029 -0.01064 -0.01093 -0.98581 D42 -3.07580 -0.00010 -0.00011 -0.01717 -0.01728 -3.09308 D43 1.16972 -0.00003 0.00033 -0.01554 -0.01521 1.15450 D44 -3.08186 -0.00001 0.00044 0.00439 0.00483 -3.07703 D45 -0.98397 0.00000 0.00066 0.00434 0.00500 -0.97896 D46 1.10920 -0.00006 0.00054 0.00336 0.00391 1.11310 D47 1.04084 0.00003 -0.00028 0.00691 0.00663 1.04747 D48 3.13873 0.00004 -0.00006 0.00686 0.00680 -3.13765 D49 -1.05129 -0.00002 -0.00018 0.00589 0.00570 -1.04559 D50 -1.02398 0.00007 -0.00016 0.00657 0.00641 -1.01757 D51 1.07391 0.00008 0.00006 0.00652 0.00658 1.08049 D52 -3.11611 0.00002 -0.00007 0.00555 0.00548 -3.11063 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.036026 0.001800 NO RMS Displacement 0.008650 0.001200 NO Predicted change in Energy=-5.023741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007159 -0.011056 0.004793 2 6 0 0.000224 0.001336 1.511178 3 6 0 1.117698 -0.002613 2.236586 4 6 0 2.499357 0.007025 1.635040 5 6 0 2.498198 0.370933 0.141763 6 6 0 1.365109 -0.375701 -0.574538 7 1 0 1.530359 -1.454746 -0.466272 8 1 0 1.388281 -0.160657 -1.646736 9 6 0 3.859367 0.107868 -0.502013 10 1 0 3.871246 0.429224 -1.546813 11 1 0 4.656009 0.643234 0.021755 12 1 0 4.103474 -0.958901 -0.477603 13 1 0 2.286075 1.445464 0.063926 14 1 0 2.961673 -0.980569 1.772815 15 1 0 3.135405 0.706499 2.188150 16 1 0 1.050291 -0.010915 3.321084 17 1 0 -0.963139 0.012348 2.013612 18 1 0 -0.767925 -0.711495 -0.354203 19 1 0 -0.319651 0.974970 -0.363598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506454 0.000000 3 C 2.499255 1.332284 0.000000 4 C 2.990093 2.502208 1.506962 0.000000 5 C 2.538010 2.872591 2.536455 1.536980 0.000000 6 C 1.533529 2.520968 2.846546 2.513013 1.534419 7 H 2.161043 2.893406 3.095872 2.737013 2.153955 8 H 2.167298 3.453312 3.895944 3.468812 2.170998 9 C 3.901413 4.353996 3.876710 2.535112 1.528539 10 H 4.200399 4.951687 4.699214 3.490632 2.177141 11 H 4.708876 4.930187 4.224007 2.767417 2.178232 12 H 4.245989 4.659825 4.146827 2.823024 2.174623 13 H 2.717328 3.066783 2.860504 2.140793 1.098031 14 H 3.588847 3.130938 2.138160 1.099118 2.168340 15 H 3.893282 3.284039 2.139236 1.095332 2.169409 16 H 3.480803 2.092499 1.086623 2.223255 3.514304 17 H 2.224814 1.086567 2.092802 3.483134 3.951362 18 H 1.094649 2.139585 3.281809 3.892106 3.476376 19 H 1.098004 2.136602 3.127715 3.588632 2.925838 6 7 8 9 10 6 C 0.000000 7 H 1.096981 0.000000 8 H 1.093795 1.757369 0.000000 9 C 2.541736 2.804874 2.736560 0.000000 10 H 2.806055 3.193222 2.554028 1.093168 0.000000 11 H 3.496257 3.795968 3.756081 1.093429 1.766934 12 H 2.801457 2.620479 3.062081 1.094615 1.767493 13 H 2.138330 3.043589 2.512374 2.141191 2.477900 14 H 2.902576 2.699447 3.852420 2.676825 3.719511 15 H 3.455076 3.780623 4.302412 2.849466 3.816842 16 H 3.925310 4.081566 4.981556 4.745640 5.643397 17 H 3.502833 3.810475 4.353992 5.440042 6.018445 18 H 2.170515 2.418076 2.573574 4.701599 4.923968 19 H 2.169614 3.055586 2.419323 4.270272 4.388787 11 12 13 14 15 11 H 0.000000 12 H 1.766774 0.000000 13 H 2.502386 3.062216 0.000000 14 H 2.928091 2.523601 3.043414 0.000000 15 H 2.647547 3.288914 2.404112 1.746106 0.000000 16 H 4.930993 4.964941 3.775882 2.644003 2.479098 17 H 5.995025 5.728878 4.051233 4.055615 4.160573 18 H 5.603185 4.879238 3.762209 4.301919 4.869317 19 H 5.001573 4.828757 2.682154 4.376698 4.303593 16 17 18 19 16 H 0.000000 17 H 2.400817 0.000000 18 H 4.159862 2.483668 0.000000 19 H 4.052850 2.644210 1.745051 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291666 -1.228253 -0.110530 2 6 0 -1.918914 0.140115 -0.051123 3 6 0 -1.211793 1.264175 0.055888 4 6 0 0.294065 1.297733 0.102789 5 6 0 0.934950 -0.030270 -0.330779 6 6 0 0.182881 -1.204253 0.309999 7 1 0 0.248293 -1.111331 1.401079 8 1 0 0.663140 -2.150925 0.046276 9 6 0 2.430226 -0.062293 -0.015257 10 1 0 2.892531 -0.981557 -0.384370 11 1 0 2.950868 0.782076 -0.475213 12 1 0 2.602860 -0.011506 1.064465 13 1 0 0.814080 -0.115540 -1.418801 14 1 0 0.619562 1.547896 1.122363 15 1 0 0.662701 2.112817 -0.529270 16 1 0 -1.729897 2.217717 0.111355 17 1 0 -3.003193 0.193121 -0.097575 18 1 0 -1.855114 -1.919734 0.524008 19 1 0 -1.384316 -1.624758 -1.130241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4952988 2.3019653 1.6354421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 307.5965534575 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 -1.291666 -1.228253 -0.110530 2 C 2 1.9255 1.100 -1.918914 0.140115 -0.051123 3 C 3 1.9255 1.100 -1.211793 1.264175 0.055888 4 C 4 1.9255 1.100 0.294065 1.297733 0.102789 5 C 5 1.9255 1.100 0.934950 -0.030270 -0.330779 6 C 6 1.9255 1.100 0.182881 -1.204253 0.309999 7 H 7 1.4430 1.100 0.248293 -1.111331 1.401079 8 H 8 1.4430 1.100 0.663140 -2.150925 0.046276 9 C 9 1.9255 1.100 2.430226 -0.062293 -0.015257 10 H 10 1.4430 1.100 2.892531 -0.981557 -0.384370 11 H 11 1.4430 1.100 2.950868 0.782076 -0.475213 12 H 12 1.4430 1.100 2.602860 -0.011506 1.064465 13 H 13 1.4430 1.100 0.814080 -0.115540 -1.418801 14 H 14 1.4430 1.100 0.619562 1.547896 1.122363 15 H 15 1.4430 1.100 0.662701 2.112817 -0.529270 16 H 16 1.4430 1.100 -1.729897 2.217717 0.111355 17 H 17 1.4430 1.100 -3.003193 0.193121 -0.097575 18 H 18 1.4430 1.100 -1.855114 -1.919734 0.524008 19 H 19 1.4430 1.100 -1.384316 -1.624758 -1.130241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.34D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557331/Gau-16283.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000258 -0.000143 Ang= -0.03 deg. 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= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 974 35. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 962 53. Error on total polarization charges = 0.01556 SCF Done: E(RB3LYP) = -274.046752610 A.U. after 8 cycles NFock= 8 Conv=0.81D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464506 0.000089037 0.000337882 2 6 0.000039055 0.000010014 -0.000145044 3 6 0.000141162 -0.000018496 -0.000205748 4 6 -0.000661550 -0.000018403 -0.000064340 5 6 -0.000000682 -0.000243212 0.000056751 6 6 -0.000229475 0.000072191 0.000208326 7 1 0.000025961 0.000046286 -0.000026543 8 1 0.000090047 0.000110444 -0.000145637 9 6 0.000160737 0.000017417 -0.000136614 10 1 0.000004930 0.000012670 -0.000091044 11 1 0.000138091 0.000031176 0.000060547 12 1 -0.000054196 -0.000018534 0.000029454 13 1 -0.000015250 -0.000053870 0.000022226 14 1 0.000222439 0.000000606 0.000067809 15 1 0.000163329 0.000119371 0.000109921 16 1 0.000046960 -0.000087025 0.000090093 17 1 -0.000107290 0.000116105 -0.000038134 18 1 -0.000223152 -0.000165189 -0.000018342 19 1 -0.000205620 -0.000020587 -0.000111565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661550 RMS 0.000159092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272694 RMS 0.000071560 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= -5.64D-05 DEPred=-5.02D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 8.4853D-01 2.7395D-01 Trust test= 1.12D+00 RLast= 9.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00281 0.00463 0.00506 0.01160 0.01296 Eigenvalues --- 0.01780 0.02925 0.03002 0.03875 0.04115 Eigenvalues --- 0.04556 0.04894 0.05061 0.05427 0.05468 Eigenvalues --- 0.05729 0.05990 0.08102 0.08168 0.09355 Eigenvalues --- 0.09543 0.10038 0.11930 0.14784 0.15852 Eigenvalues --- 0.16000 0.16000 0.16000 0.16250 0.17957 Eigenvalues --- 0.19556 0.21947 0.27667 0.27905 0.28154 Eigenvalues --- 0.29268 0.30950 0.31273 0.31771 0.31951 Eigenvalues --- 0.31988 0.32015 0.32050 0.32082 0.32132 Eigenvalues --- 0.32148 0.32502 0.33148 0.33252 0.34055 Eigenvalues --- 0.54717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10194514D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40992 -0.40992 Iteration 1 RMS(Cart)= 0.00376067 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84678 -0.00020 -0.00001 -0.00079 -0.00080 2.84599 R2 2.89795 -0.00003 -0.00013 0.00017 0.00003 2.89798 R3 2.06859 0.00027 -0.00085 0.00166 0.00081 2.06940 R4 2.07493 0.00008 -0.00009 0.00036 0.00026 2.07519 R5 2.51765 0.00003 0.00001 -0.00006 -0.00005 2.51760 R6 2.05331 0.00008 -0.00028 0.00050 0.00022 2.05353 R7 2.84775 -0.00017 -0.00106 0.00007 -0.00099 2.84676 R8 2.05342 0.00009 -0.00032 0.00056 0.00025 2.05367 R9 2.90447 -0.00000 0.00126 -0.00099 0.00027 2.90474 R10 2.07703 0.00010 0.00017 0.00023 0.00040 2.07743 R11 2.06988 0.00023 -0.00058 0.00129 0.00071 2.07059 R12 2.89963 -0.00003 -0.00005 0.00014 0.00009 2.89972 R13 2.88852 0.00027 -0.00108 0.00198 0.00090 2.88942 R14 2.07498 -0.00005 0.00004 -0.00023 -0.00019 2.07479 R15 2.07299 -0.00004 0.00012 -0.00027 -0.00014 2.07285 R16 2.06697 0.00017 -0.00085 0.00129 0.00044 2.06742 R17 2.06579 0.00009 -0.00066 0.00086 0.00020 2.06599 R18 2.06628 0.00014 -0.00080 0.00117 0.00037 2.06665 R19 2.06852 0.00001 -0.00006 0.00007 0.00001 2.06853 A1 1.95555 0.00001 0.00089 0.00042 0.00130 1.95684 A2 1.91411 -0.00005 -0.00057 -0.00105 -0.00161 1.91250 A3 1.90657 0.00001 0.00166 -0.00052 0.00113 1.90770 A4 1.92395 0.00006 -0.00058 0.00033 -0.00024 1.92371 A5 1.91926 0.00004 0.00119 0.00003 0.00121 1.92047 A6 1.84086 -0.00007 -0.00278 0.00080 -0.00198 1.83888 A7 2.15142 -0.00002 0.00034 -0.00006 0.00026 2.15168 A8 2.04668 -0.00007 -0.00075 -0.00011 -0.00086 2.04582 A9 2.08509 0.00009 0.00042 0.00018 0.00060 2.08568 A10 2.15515 0.00004 0.00012 0.00024 0.00034 2.15549 A11 2.08451 0.00004 0.00098 -0.00054 0.00043 2.08494 A12 2.04353 -0.00007 -0.00109 0.00031 -0.00078 2.04275 A13 1.96996 0.00003 0.00044 0.00047 0.00091 1.97087 A14 1.90696 0.00005 0.00151 0.00032 0.00183 1.90879 A15 1.91231 0.00001 -0.00071 0.00006 -0.00065 1.91166 A16 1.91224 -0.00002 0.00113 -0.00058 0.00054 1.91278 A17 1.91755 -0.00001 0.00048 -0.00117 -0.00069 1.91687 A18 1.84030 -0.00006 -0.00307 0.00094 -0.00214 1.83816 A19 1.91654 -0.00005 0.00102 0.00029 0.00130 1.91784 A20 1.94741 0.00007 -0.00072 0.00123 0.00051 1.94792 A21 1.87624 -0.00003 0.00041 -0.00140 -0.00098 1.87526 A22 1.95761 0.00004 -0.00204 0.00180 -0.00023 1.95737 A23 1.87594 -0.00002 0.00058 -0.00132 -0.00074 1.87520 A24 1.88662 -0.00000 0.00090 -0.00087 0.00003 1.88665 A25 1.94845 0.00005 0.00066 0.00131 0.00195 1.95040 A26 1.90859 0.00000 0.00107 -0.00093 0.00014 1.90873 A27 1.92040 0.00003 -0.00055 0.00067 0.00013 1.92053 A28 1.89792 -0.00006 0.00131 -0.00174 -0.00044 1.89748 A29 1.92442 -0.00006 -0.00214 0.00041 -0.00173 1.92269 A30 1.86183 0.00002 -0.00033 0.00018 -0.00015 1.86168 A31 1.94080 0.00002 -0.00064 0.00075 0.00011 1.94091 A32 1.94205 0.00008 -0.00136 0.00182 0.00046 1.94251 A33 1.93577 -0.00011 0.00032 -0.00131 -0.00099 1.93477 A34 1.88175 -0.00002 0.00113 -0.00065 0.00048 1.88223 A35 1.88113 0.00003 0.00047 -0.00042 0.00005 1.88119 A36 1.87969 0.00000 0.00019 -0.00028 -0.00009 1.87960 D1 0.24706 -0.00004 -0.00496 -0.00101 -0.00597 0.24109 D2 -2.89275 -0.00005 -0.00113 -0.00341 -0.00454 -2.89730 D3 2.38950 0.00001 -0.00548 -0.00105 -0.00654 2.38296 D4 -0.75031 0.00000 -0.00166 -0.00345 -0.00511 -0.75542 D5 -1.88410 -0.00010 -0.00820 -0.00096 -0.00916 -1.89327 D6 1.25927 -0.00010 -0.00437 -0.00336 -0.00774 1.25153 D7 -0.77948 0.00003 0.00383 0.00257 0.00641 -0.77307 D8 1.32154 -0.00001 0.00659 0.00061 0.00720 1.32874 D9 -2.92209 0.00004 0.00650 0.00067 0.00717 -2.91492 D10 -2.91633 0.00004 0.00435 0.00339 0.00775 -2.90858 D11 -0.81531 0.00001 0.00711 0.00143 0.00854 -0.80677 D12 1.22424 0.00006 0.00702 0.00149 0.00851 1.23275 D13 1.34442 0.00007 0.00737 0.00221 0.00958 1.35400 D14 -2.83774 0.00004 0.01013 0.00025 0.01037 -2.82737 D15 -0.79819 0.00008 0.01003 0.00031 0.01035 -0.78784 D16 0.02141 0.00002 0.00528 -0.00088 0.00440 0.02581 D17 -3.12271 0.00003 0.00107 0.00178 0.00284 -3.11987 D18 -3.12200 0.00003 0.00137 0.00157 0.00294 -3.11906 D19 0.01707 0.00004 -0.00283 0.00422 0.00138 0.01845 D20 0.24932 -0.00001 -0.00402 0.00093 -0.00309 0.24622 D21 -1.88286 -0.00004 -0.00684 0.00112 -0.00572 -1.88858 D22 2.39220 -0.00000 -0.00362 -0.00021 -0.00382 2.38837 D23 -2.88980 -0.00002 0.00010 -0.00167 -0.00157 -2.89137 D24 1.26120 -0.00005 -0.00272 -0.00147 -0.00420 1.25700 D25 -0.74692 -0.00001 0.00051 -0.00281 -0.00230 -0.74923 D26 -0.76469 0.00006 0.00265 0.00114 0.00379 -0.76090 D27 -2.94643 0.00000 0.00505 -0.00229 0.00277 -2.94366 D28 1.27109 -0.00001 0.00411 -0.00106 0.00305 1.27414 D29 1.36452 0.00013 0.00570 0.00146 0.00715 1.37168 D30 -0.81722 0.00007 0.00810 -0.00197 0.00613 -0.81109 D31 -2.88289 0.00006 0.00715 -0.00074 0.00641 -2.87648 D32 -2.90464 0.00003 0.00291 0.00159 0.00450 -2.90014 D33 1.19680 -0.00002 0.00531 -0.00184 0.00348 1.20028 D34 -0.86887 -0.00004 0.00437 -0.00061 0.00376 -0.86511 D35 1.05015 -0.00007 -0.00313 -0.00278 -0.00591 1.04424 D36 -1.05711 -0.00007 -0.00573 -0.00129 -0.00702 -1.06414 D37 -3.09272 -0.00003 -0.00488 -0.00073 -0.00561 -3.09833 D38 -3.05717 0.00000 -0.00477 0.00032 -0.00445 -3.06162 D39 1.11875 0.00000 -0.00738 0.00181 -0.00556 1.11319 D40 -0.91685 0.00005 -0.00653 0.00238 -0.00415 -0.92100 D41 -0.98581 0.00001 -0.00448 -0.00054 -0.00502 -0.99083 D42 -3.09308 0.00000 -0.00708 0.00095 -0.00613 -3.09921 D43 1.15450 0.00005 -0.00624 0.00152 -0.00472 1.14978 D44 -3.07703 -0.00002 0.00198 0.00046 0.00244 -3.07458 D45 -0.97896 0.00003 0.00205 0.00138 0.00343 -0.97553 D46 1.11310 0.00001 0.00160 0.00137 0.00297 1.11607 D47 1.04747 -0.00003 0.00272 -0.00219 0.00053 1.04800 D48 -3.13765 0.00002 0.00279 -0.00127 0.00152 -3.13614 D49 -1.04559 0.00000 0.00234 -0.00129 0.00105 -1.04454 D50 -1.01757 -0.00002 0.00263 -0.00107 0.00155 -1.01602 D51 1.08049 0.00003 0.00270 -0.00015 0.00254 1.08303 D52 -3.11063 0.00001 0.00225 -0.00017 0.00208 -3.10855 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.016265 0.001800 NO RMS Displacement 0.003760 0.001200 NO Predicted change in Energy=-5.526490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007937 -0.012548 0.005509 2 6 0 0.000083 0.002197 1.511447 3 6 0 1.117633 -0.003016 2.236684 4 6 0 2.498936 0.008214 1.635656 5 6 0 2.498977 0.370945 0.141945 6 6 0 1.364728 -0.372692 -0.575738 7 1 0 1.531264 -1.452020 -0.473184 8 1 0 1.387786 -0.152050 -1.647039 9 6 0 3.860210 0.105575 -0.501879 10 1 0 3.873379 0.428476 -1.546299 11 1 0 4.658505 0.637386 0.023395 12 1 0 4.100621 -0.962071 -0.478960 13 1 0 2.288674 1.445743 0.064239 14 1 0 2.965451 -0.977317 1.775724 15 1 0 3.133292 0.709977 2.188559 16 1 0 1.050830 -0.012150 3.321343 17 1 0 -0.963594 0.014697 2.013493 18 1 0 -0.766517 -0.717525 -0.350521 19 1 0 -0.327428 0.970423 -0.365449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506032 0.000000 3 C 2.499028 1.332258 0.000000 4 C 2.990355 2.501945 1.506438 0.000000 5 C 2.539745 2.873322 2.536905 1.537123 0.000000 6 C 1.533546 2.521734 2.847356 2.514315 1.534466 7 H 2.161103 2.897934 3.100659 2.741511 2.153615 8 H 2.167584 3.453339 3.895959 3.469356 2.169962 9 C 3.903071 4.354854 3.877273 2.536061 1.529015 10 H 4.203240 4.953175 4.700135 3.491497 2.177718 11 H 4.711520 4.931395 4.224516 2.767486 2.179129 12 H 4.244592 4.658964 4.146411 2.824615 2.174332 13 H 2.721118 3.068531 2.861775 2.140105 1.097932 14 H 3.592420 3.134118 2.139200 1.099331 2.169019 15 H 3.892951 3.282747 2.138587 1.095710 2.169314 16 H 3.480767 2.092844 1.086753 2.222378 3.514607 17 H 2.223965 1.086684 2.093236 3.483090 3.952089 18 H 1.095077 2.138364 3.279355 3.890344 3.477175 19 H 1.098142 2.137163 3.131594 3.594246 2.933495 6 7 8 9 10 6 C 0.000000 7 H 1.096905 0.000000 8 H 1.094029 1.757396 0.000000 9 C 2.541972 2.801949 2.736904 0.000000 10 H 2.806632 3.189568 2.554473 1.093275 0.000000 11 H 3.496882 3.793658 3.756483 1.093623 1.767486 12 H 2.800329 2.615661 3.062682 1.094619 1.767618 13 H 2.137745 3.042947 2.508589 2.141557 2.477893 14 H 2.908137 2.709211 3.858161 2.675954 3.719734 15 H 3.455623 3.784918 4.301360 2.851696 3.817870 16 H 3.926291 4.086866 4.981760 4.745894 5.644012 17 H 3.503609 3.815644 4.353882 5.440997 6.019937 18 H 2.170678 2.415435 2.577158 4.701809 4.926646 19 H 2.170616 3.055253 2.417515 4.278188 4.397146 11 12 13 14 15 11 H 0.000000 12 H 1.766877 0.000000 13 H 2.504238 3.061990 0.000000 14 H 2.923072 2.524370 3.042767 0.000000 15 H 2.649430 3.293498 2.401555 1.745155 0.000000 16 H 4.930890 4.964461 3.777093 2.643153 2.478168 17 H 5.996352 5.728235 4.052744 4.059314 4.159151 18 H 5.604147 4.874970 3.766424 4.303022 4.867566 19 H 5.012150 4.832705 2.693428 4.384219 4.308987 16 17 18 19 16 H 0.000000 17 H 2.401894 0.000000 18 H 4.157269 2.482650 0.000000 19 H 4.056782 2.641493 1.744188 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293008 -1.227791 -0.108614 2 6 0 -1.919066 0.140746 -0.051251 3 6 0 -1.211549 1.264422 0.056842 4 6 0 0.293847 1.298055 0.101659 5 6 0 0.935504 -0.030047 -0.330969 6 6 0 0.183012 -1.205420 0.306871 7 1 0 0.252368 -1.117230 1.398023 8 1 0 0.662679 -2.151041 0.037390 9 6 0 2.430875 -0.062615 -0.013647 10 1 0 2.893905 -0.980977 -0.384407 11 1 0 2.952300 0.783468 -0.470013 12 1 0 2.601127 -0.014883 1.066597 13 1 0 0.815857 -0.114332 -1.419103 14 1 0 0.622657 1.552060 1.119447 15 1 0 0.661099 2.112349 -0.532873 16 1 0 -1.728961 2.218423 0.113408 17 1 0 -3.003417 0.193627 -0.098860 18 1 0 -1.855837 -1.915886 0.530873 19 1 0 -1.391464 -1.629679 -1.125821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941836 2.3010943 1.6344087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 307.5503466404 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 -1.293008 -1.227791 -0.108614 2 C 2 1.9255 1.100 -1.919066 0.140746 -0.051251 3 C 3 1.9255 1.100 -1.211549 1.264422 0.056842 4 C 4 1.9255 1.100 0.293847 1.298055 0.101659 5 C 5 1.9255 1.100 0.935504 -0.030047 -0.330969 6 C 6 1.9255 1.100 0.183012 -1.205420 0.306871 7 H 7 1.4430 1.100 0.252368 -1.117230 1.398023 8 H 8 1.4430 1.100 0.662679 -2.151041 0.037390 9 C 9 1.9255 1.100 2.430875 -0.062615 -0.013647 10 H 10 1.4430 1.100 2.893905 -0.980977 -0.384407 11 H 11 1.4430 1.100 2.952300 0.783468 -0.470013 12 H 12 1.4430 1.100 2.601127 -0.014883 1.066597 13 H 13 1.4430 1.100 0.815857 -0.114332 -1.419103 14 H 14 1.4430 1.100 0.622657 1.552060 1.119447 15 H 15 1.4430 1.100 0.661099 2.112349 -0.532873 16 H 16 1.4430 1.100 -1.728961 2.218423 0.113408 17 H 17 1.4430 1.100 -3.003417 0.193627 -0.098860 18 H 18 1.4430 1.100 -1.855837 -1.915886 0.530873 19 H 19 1.4430 1.100 -1.391464 -1.629679 -1.125821 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.27D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557331/Gau-16283.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000064 -0.000090 0.000112 Ang= -0.02 deg. 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= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1376 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1298 1010. Error on total polarization charges = 0.01556 SCF Done: E(RB3LYP) = -274.046758429 A.U. after 7 cycles NFock= 7 Conv=0.93D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118591 0.000105974 0.000042713 2 6 0.000009094 -0.000044837 -0.000054230 3 6 0.000052876 0.000021005 -0.000022497 4 6 -0.000042745 -0.000082936 -0.000080680 5 6 -0.000061838 -0.000004517 0.000107848 6 6 -0.000015285 -0.000006696 0.000031781 7 1 -0.000006188 -0.000007182 0.000004014 8 1 0.000003718 -0.000003017 -0.000020789 9 6 -0.000016424 -0.000007439 0.000003641 10 1 0.000006172 0.000007995 -0.000001700 11 1 0.000002998 0.000008901 -0.000010278 12 1 -0.000004469 -0.000012428 0.000006076 13 1 0.000008574 0.000032866 -0.000002990 14 1 -0.000013938 -0.000003597 0.000008766 15 1 0.000018878 0.000058339 -0.000004130 16 1 -0.000013401 -0.000021580 0.000006126 17 1 -0.000005789 0.000045640 -0.000012134 18 1 -0.000011444 -0.000079679 -0.000012848 19 1 -0.000029378 -0.000006813 0.000011310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118591 RMS 0.000038647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081292 RMS 0.000019306 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= -5.82D-06 DEPred=-5.53D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 8.4853D-01 1.2018D-01 Trust test= 1.05D+00 RLast= 4.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00282 0.00428 0.00524 0.01108 0.01299 Eigenvalues --- 0.01757 0.02912 0.03015 0.03890 0.04109 Eigenvalues --- 0.04553 0.04906 0.05228 0.05432 0.05475 Eigenvalues --- 0.05723 0.05969 0.08118 0.08234 0.09369 Eigenvalues --- 0.09566 0.10078 0.11977 0.14798 0.15841 Eigenvalues --- 0.16000 0.16000 0.16010 0.16281 0.18094 Eigenvalues --- 0.19612 0.21954 0.27661 0.27966 0.28352 Eigenvalues --- 0.29309 0.30745 0.31225 0.31722 0.31910 Eigenvalues --- 0.31960 0.32013 0.32040 0.32063 0.32125 Eigenvalues --- 0.32151 0.32193 0.33156 0.33247 0.33309 Eigenvalues --- 0.54753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.84217879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15646 -0.18234 0.02588 Iteration 1 RMS(Cart)= 0.00062342 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84599 -0.00007 -0.00012 -0.00010 -0.00023 2.84576 R2 2.89798 -0.00007 0.00001 -0.00028 -0.00026 2.89772 R3 2.06940 0.00006 0.00018 0.00004 0.00022 2.06961 R4 2.07519 -0.00000 0.00005 -0.00006 -0.00001 2.07518 R5 2.51760 -0.00001 -0.00001 -0.00000 -0.00001 2.51759 R6 2.05353 0.00000 0.00005 -0.00006 -0.00001 2.05352 R7 2.84676 -0.00005 -0.00009 -0.00015 -0.00024 2.84652 R8 2.05367 0.00001 0.00006 -0.00004 0.00001 2.05368 R9 2.90474 -0.00008 -0.00004 -0.00029 -0.00032 2.90442 R10 2.07743 -0.00000 0.00005 -0.00005 0.00000 2.07744 R11 2.07059 0.00005 0.00015 0.00001 0.00016 2.07075 R12 2.89972 -0.00003 0.00002 -0.00018 -0.00016 2.89956 R13 2.88942 -0.00001 0.00021 -0.00023 -0.00003 2.88939 R14 2.07479 0.00003 -0.00003 0.00012 0.00008 2.07488 R15 2.07285 0.00001 -0.00003 0.00003 0.00000 2.07285 R16 2.06742 0.00002 0.00012 -0.00007 0.00005 2.06747 R17 2.06599 0.00001 0.00007 -0.00008 -0.00000 2.06599 R18 2.06665 0.00000 0.00011 -0.00012 -0.00001 2.06663 R19 2.06853 0.00001 0.00000 0.00002 0.00002 2.06855 A1 1.95684 0.00001 0.00015 -0.00004 0.00011 1.95696 A2 1.91250 -0.00000 -0.00022 -0.00012 -0.00034 1.91216 A3 1.90770 -0.00001 0.00007 0.00010 0.00018 1.90788 A4 1.92371 -0.00003 -0.00000 -0.00047 -0.00047 1.92324 A5 1.92047 0.00002 0.00011 0.00040 0.00051 1.92099 A6 1.83888 0.00001 -0.00013 0.00014 0.00000 1.83889 A7 2.15168 0.00000 0.00002 0.00006 0.00008 2.15175 A8 2.04582 -0.00001 -0.00009 -0.00007 -0.00016 2.04566 A9 2.08568 0.00001 0.00007 0.00002 0.00008 2.08577 A10 2.15549 -0.00002 0.00005 -0.00013 -0.00009 2.15540 A11 2.08494 -0.00000 0.00001 -0.00000 0.00000 2.08494 A12 2.04275 0.00002 -0.00005 0.00014 0.00009 2.04284 A13 1.97087 -0.00000 0.00011 -0.00030 -0.00018 1.97069 A14 1.90879 -0.00001 0.00019 0.00002 0.00021 1.90901 A15 1.91166 0.00001 -0.00006 -0.00002 -0.00007 1.91159 A16 1.91278 0.00001 0.00001 0.00035 0.00036 1.91314 A17 1.91687 -0.00003 -0.00014 -0.00027 -0.00041 1.91646 A18 1.83816 0.00001 -0.00014 0.00025 0.00011 1.83827 A19 1.91784 0.00001 0.00014 -0.00014 -0.00000 1.91784 A20 1.94792 0.00000 0.00012 -0.00013 -0.00000 1.94792 A21 1.87526 0.00000 -0.00018 0.00029 0.00011 1.87537 A22 1.95737 -0.00002 0.00009 -0.00036 -0.00027 1.95711 A23 1.87520 0.00001 -0.00015 0.00036 0.00021 1.87541 A24 1.88665 -0.00000 -0.00005 0.00004 -0.00002 1.88663 A25 1.95040 -0.00002 0.00026 -0.00028 -0.00001 1.95039 A26 1.90873 0.00000 -0.00005 -0.00004 -0.00008 1.90865 A27 1.92053 0.00000 0.00006 0.00005 0.00011 1.92064 A28 1.89748 0.00000 -0.00015 0.00014 -0.00001 1.89747 A29 1.92269 0.00001 -0.00013 0.00015 0.00002 1.92271 A30 1.86168 -0.00000 -0.00000 -0.00002 -0.00002 1.86166 A31 1.94091 0.00000 0.00006 -0.00006 -0.00001 1.94090 A32 1.94251 0.00001 0.00016 -0.00010 0.00005 1.94257 A33 1.93477 -0.00001 -0.00018 0.00008 -0.00010 1.93468 A34 1.88223 -0.00001 0.00000 -0.00009 -0.00008 1.88215 A35 1.88119 0.00001 -0.00002 0.00008 0.00006 1.88125 A36 1.87960 0.00001 -0.00003 0.00010 0.00007 1.87968 D1 0.24109 0.00001 -0.00062 -0.00059 -0.00121 0.23988 D2 -2.89730 -0.00000 -0.00064 -0.00089 -0.00153 -2.89882 D3 2.38296 -0.00002 -0.00068 -0.00130 -0.00198 2.38099 D4 -0.75542 -0.00003 -0.00069 -0.00160 -0.00229 -0.75771 D5 -1.89327 -0.00002 -0.00092 -0.00115 -0.00206 -1.89533 D6 1.25153 -0.00003 -0.00093 -0.00144 -0.00238 1.24915 D7 -0.77307 -0.00000 0.00076 0.00006 0.00082 -0.77225 D8 1.32874 -0.00000 0.00071 0.00003 0.00074 1.32949 D9 -2.91492 -0.00000 0.00071 0.00002 0.00073 -2.91419 D10 -2.90858 0.00001 0.00094 0.00058 0.00152 -2.90707 D11 -0.80677 0.00001 0.00089 0.00055 0.00144 -0.80533 D12 1.23275 0.00001 0.00089 0.00054 0.00143 1.23418 D13 1.35400 0.00000 0.00103 0.00045 0.00149 1.35549 D14 -2.82737 0.00000 0.00098 0.00042 0.00141 -2.82596 D15 -0.78784 0.00000 0.00099 0.00041 0.00140 -0.78645 D16 0.02581 -0.00000 0.00036 0.00029 0.00065 0.02646 D17 -3.11987 0.00000 0.00038 0.00032 0.00069 -3.11918 D18 -3.11906 0.00001 0.00037 0.00060 0.00097 -3.11809 D19 0.01845 0.00001 0.00039 0.00062 0.00102 0.01946 D20 0.24622 0.00001 -0.00023 0.00062 0.00039 0.24661 D21 -1.88858 -0.00000 -0.00046 0.00035 -0.00011 -1.88869 D22 2.38837 -0.00002 -0.00037 0.00005 -0.00032 2.38805 D23 -2.89137 0.00001 -0.00025 0.00060 0.00034 -2.89103 D24 1.25700 -0.00001 -0.00049 0.00033 -0.00015 1.25685 D25 -0.74923 -0.00002 -0.00039 0.00003 -0.00036 -0.74959 D26 -0.76090 -0.00002 0.00043 -0.00120 -0.00077 -0.76167 D27 -2.94366 0.00000 0.00011 -0.00053 -0.00042 -2.94408 D28 1.27414 0.00000 0.00022 -0.00068 -0.00046 1.27367 D29 1.37168 -0.00002 0.00076 -0.00112 -0.00036 1.37132 D30 -0.81109 0.00000 0.00045 -0.00045 -0.00000 -0.81109 D31 -2.87648 0.00000 0.00055 -0.00060 -0.00005 -2.87653 D32 -2.90014 -0.00001 0.00052 -0.00077 -0.00025 -2.90039 D33 1.20028 0.00001 0.00021 -0.00011 0.00010 1.20038 D34 -0.86511 0.00001 0.00031 -0.00025 0.00006 -0.86505 D35 1.04424 0.00001 -0.00073 0.00092 0.00019 1.04443 D36 -1.06414 0.00002 -0.00074 0.00105 0.00031 -1.06383 D37 -3.09833 0.00001 -0.00057 0.00090 0.00033 -3.09800 D38 -3.06162 0.00001 -0.00039 0.00038 -0.00001 -3.06163 D39 1.11319 0.00001 -0.00040 0.00051 0.00011 1.11330 D40 -0.92100 0.00000 -0.00024 0.00037 0.00013 -0.92088 D41 -0.99083 -0.00000 -0.00050 0.00045 -0.00005 -0.99089 D42 -3.09921 0.00000 -0.00051 0.00058 0.00006 -3.09914 D43 1.14978 -0.00000 -0.00034 0.00043 0.00008 1.14987 D44 -3.07458 -0.00000 0.00026 -0.00066 -0.00040 -3.07498 D45 -0.97553 -0.00001 0.00041 -0.00088 -0.00047 -0.97600 D46 1.11607 -0.00000 0.00036 -0.00077 -0.00041 1.11566 D47 1.04800 0.00000 -0.00009 -0.00010 -0.00019 1.04780 D48 -3.13614 -0.00000 0.00006 -0.00032 -0.00026 -3.13640 D49 -1.04454 0.00000 0.00002 -0.00022 -0.00020 -1.04474 D50 -1.01602 0.00000 0.00008 -0.00036 -0.00028 -1.01630 D51 1.08303 -0.00000 0.00023 -0.00058 -0.00035 1.08268 D52 -3.10855 0.00000 0.00018 -0.00047 -0.00029 -3.10885 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003549 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-2.416311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007770 -0.012676 0.005486 2 6 0 0.000265 0.002762 1.511298 3 6 0 1.117753 -0.003009 2.236615 4 6 0 2.498937 0.007647 1.635624 5 6 0 2.498898 0.371009 0.142243 6 6 0 1.364847 -0.372481 -0.575720 7 1 0 1.531429 -1.451823 -0.473371 8 1 0 1.388041 -0.151626 -1.647003 9 6 0 3.860022 0.105719 -0.501815 10 1 0 3.873014 0.428717 -1.546205 11 1 0 4.658417 0.637524 0.023298 12 1 0 4.100368 -0.961955 -0.478973 13 1 0 2.288706 1.445901 0.064916 14 1 0 2.965250 -0.977994 1.775602 15 1 0 3.133510 0.709398 2.188461 16 1 0 1.050864 -0.012239 3.321276 17 1 0 -0.963474 0.016575 2.013180 18 1 0 -0.765699 -0.718859 -0.349895 19 1 0 -0.328485 0.969656 -0.366093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505912 0.000000 3 C 2.498967 1.332253 0.000000 4 C 2.990208 2.501768 1.506312 0.000000 5 C 2.539548 2.872818 2.536503 1.536951 0.000000 6 C 1.533407 2.521613 2.847244 2.514101 1.534380 7 H 2.160922 2.898135 3.100680 2.741164 2.153530 8 H 2.167560 3.453204 3.895848 3.469164 2.169920 9 C 3.902715 4.354416 3.876966 2.535905 1.529002 10 H 4.202744 4.952569 4.699743 3.491335 2.177701 11 H 4.711304 4.931070 4.224377 2.767616 2.179151 12 H 4.244129 4.658615 4.146081 2.824222 2.174260 13 H 2.721173 3.067838 2.861250 2.140069 1.097977 14 H 3.592214 3.134147 2.139247 1.099332 2.169136 15 H 3.892867 3.282547 2.138486 1.095795 2.168927 16 H 3.480686 2.092847 1.086761 2.222326 3.514247 17 H 2.223750 1.086678 2.093277 3.482946 3.951462 18 H 1.095192 2.138101 3.278699 3.889466 3.476724 19 H 1.098137 2.137184 3.132375 3.595365 2.934430 6 7 8 9 10 6 C 0.000000 7 H 1.096906 0.000000 8 H 1.094057 1.757408 0.000000 9 C 2.541660 2.801622 2.736489 0.000000 10 H 2.806183 3.189110 2.553831 1.093273 0.000000 11 H 3.496647 3.793429 3.756065 1.093616 1.767427 12 H 2.799985 2.615233 3.062294 1.094630 1.767665 13 H 2.137860 3.043028 2.508776 2.141566 2.477984 14 H 2.908032 2.708917 3.858069 2.676131 3.719848 15 H 3.455334 3.784559 4.301024 2.851286 3.817509 16 H 3.926187 4.086892 4.981658 4.745662 5.643700 17 H 3.503548 3.816238 4.353717 5.440520 6.019194 18 H 2.170300 2.414390 2.577371 4.701096 4.926028 19 H 2.170863 3.055216 2.417533 4.278831 4.397485 11 12 13 14 15 11 H 0.000000 12 H 1.766926 0.000000 13 H 2.504144 3.061977 0.000000 14 H 2.923573 2.524254 3.042930 0.000000 15 H 2.649233 3.292938 2.401161 1.745296 0.000000 16 H 4.930851 4.964205 3.776547 2.643231 2.478195 17 H 5.995904 5.728075 4.051590 4.059616 4.158847 18 H 5.603578 4.873845 3.766649 4.301729 4.866930 19 H 5.013096 4.833073 2.694859 4.385075 4.310324 16 17 18 19 16 H 0.000000 17 H 2.401979 0.000000 18 H 4.156526 2.482761 0.000000 19 H 4.057513 2.640552 1.744277 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292900 -1.227763 -0.108293 2 6 0 -1.918842 0.140728 -0.051693 3 6 0 -1.211413 1.264411 0.056837 4 6 0 0.293843 1.297967 0.102137 5 6 0 0.935268 -0.029868 -0.331046 6 6 0 0.183093 -1.205343 0.306772 7 1 0 0.252638 -1.117241 1.397920 8 1 0 0.662855 -2.150903 0.037131 9 6 0 2.430656 -0.062687 -0.013901 10 1 0 2.893484 -0.981124 -0.384725 11 1 0 2.952229 0.783250 -0.470352 12 1 0 2.600940 -0.014978 1.066351 13 1 0 0.815504 -0.113835 -1.419238 14 1 0 0.622563 1.551867 1.119982 15 1 0 0.661298 2.112239 -0.532453 16 1 0 -1.728888 2.218383 0.113452 17 1 0 -3.003135 0.193539 -0.100567 18 1 0 -1.855431 -1.915025 0.532548 19 1 0 -1.392287 -1.630840 -1.124932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944220 2.3014978 1.6346633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 307.5663331844 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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 -1.292900 -1.227763 -0.108293 2 C 2 1.9255 1.100 -1.918842 0.140728 -0.051693 3 C 3 1.9255 1.100 -1.211413 1.264411 0.056837 4 C 4 1.9255 1.100 0.293843 1.297967 0.102137 5 C 5 1.9255 1.100 0.935268 -0.029868 -0.331046 6 C 6 1.9255 1.100 0.183093 -1.205343 0.306772 7 H 7 1.4430 1.100 0.252638 -1.117241 1.397920 8 H 8 1.4430 1.100 0.662855 -2.150903 0.037131 9 C 9 1.9255 1.100 2.430656 -0.062687 -0.013901 10 H 10 1.4430 1.100 2.893484 -0.981124 -0.384725 11 H 11 1.4430 1.100 2.952229 0.783250 -0.470352 12 H 12 1.4430 1.100 2.600940 -0.014978 1.066351 13 H 13 1.4430 1.100 0.815504 -0.113835 -1.419238 14 H 14 1.4430 1.100 0.622563 1.551867 1.119982 15 H 15 1.4430 1.100 0.661298 2.112239 -0.532453 16 H 16 1.4430 1.100 -1.728888 2.218383 0.113452 17 H 17 1.4430 1.100 -3.003135 0.193539 -0.100567 18 H 18 1.4430 1.100 -1.855431 -1.915025 0.532548 19 H 19 1.4430 1.100 -1.392287 -1.630840 -1.124932 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.26D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557331/Gau-16283.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000009 -0.000017 0.000004 Ang= 0.00 deg. 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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1376 454. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1371 525. Error on total polarization charges = 0.01556 SCF Done: E(RB3LYP) = -274.046758706 A.U. after 7 cycles NFock= 7 Conv=0.25D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009409 0.000016802 -0.000010476 2 6 -0.000001179 -0.000007400 -0.000011953 3 6 0.000000104 -0.000001085 0.000023038 4 6 0.000030109 -0.000001280 -0.000010149 5 6 -0.000001282 -0.000018197 0.000014199 6 6 0.000004881 0.000015223 -0.000008957 7 1 0.000002425 -0.000003694 0.000003287 8 1 -0.000003550 -0.000008333 -0.000003296 9 6 0.000003360 0.000000211 0.000003241 10 1 0.000004741 0.000002741 -0.000004959 11 1 0.000009086 0.000004180 -0.000001446 12 1 0.000001988 -0.000002003 0.000000288 13 1 -0.000000157 0.000001241 0.000003300 14 1 -0.000012034 0.000003024 -0.000010125 15 1 -0.000003742 0.000004367 0.000003031 16 1 -0.000013782 0.000003795 0.000001688 17 1 -0.000005602 0.000008937 0.000000997 18 1 -0.000002111 -0.000013991 0.000000246 19 1 -0.000003846 -0.000004539 0.000008049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030109 RMS 0.000008720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024614 RMS 0.000005260 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= -2.77D-07 DEPred=-2.42D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00282 0.00377 0.00519 0.01071 0.01290 Eigenvalues --- 0.01730 0.02889 0.03003 0.03960 0.04126 Eigenvalues --- 0.04577 0.04925 0.05126 0.05427 0.05476 Eigenvalues --- 0.05722 0.06019 0.08115 0.08167 0.09359 Eigenvalues --- 0.09546 0.10145 0.12027 0.14775 0.15906 Eigenvalues --- 0.15951 0.16000 0.16012 0.16202 0.18165 Eigenvalues --- 0.19620 0.21948 0.27697 0.27945 0.28369 Eigenvalues --- 0.29445 0.30954 0.31660 0.31830 0.31950 Eigenvalues --- 0.31971 0.32017 0.32052 0.32117 0.32144 Eigenvalues --- 0.32310 0.32890 0.33243 0.33349 0.33501 Eigenvalues --- 0.54854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.46330862D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35116 -0.34423 -0.02018 0.01325 Iteration 1 RMS(Cart)= 0.00029909 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84576 -0.00000 -0.00008 0.00008 -0.00000 2.84576 R2 2.89772 0.00001 -0.00009 0.00012 0.00004 2.89776 R3 2.06961 0.00001 0.00011 -0.00006 0.00005 2.06966 R4 2.07518 -0.00001 0.00000 -0.00002 -0.00002 2.07516 R5 2.51759 0.00001 -0.00000 0.00003 0.00003 2.51762 R6 2.05352 0.00001 0.00001 0.00001 0.00002 2.05354 R7 2.84652 0.00002 -0.00006 0.00012 0.00006 2.84657 R8 2.05368 0.00000 0.00002 -0.00001 0.00001 2.05369 R9 2.90442 -0.00000 -0.00015 0.00011 -0.00004 2.90437 R10 2.07744 -0.00001 -0.00000 -0.00003 -0.00003 2.07741 R11 2.07075 0.00000 0.00008 -0.00006 0.00002 2.07077 R12 2.89956 0.00001 -0.00005 0.00008 0.00002 2.89958 R13 2.88939 0.00002 0.00003 0.00003 0.00006 2.88945 R14 2.07488 0.00000 0.00003 -0.00001 0.00001 2.07489 R15 2.07285 0.00000 -0.00000 0.00002 0.00002 2.07287 R16 2.06747 0.00000 0.00005 -0.00004 0.00000 2.06747 R17 2.06599 0.00001 0.00002 -0.00000 0.00002 2.06601 R18 2.06663 0.00001 0.00002 -0.00000 0.00002 2.06665 R19 2.06855 0.00000 0.00001 0.00000 0.00001 2.06856 A1 1.95696 -0.00000 0.00002 0.00001 0.00003 1.95698 A2 1.91216 -0.00000 -0.00011 0.00003 -0.00008 1.91208 A3 1.90788 -0.00000 0.00002 -0.00006 -0.00004 1.90784 A4 1.92324 0.00000 -0.00015 0.00008 -0.00007 1.92317 A5 1.92099 0.00001 0.00015 -0.00002 0.00013 1.92111 A6 1.83889 0.00000 0.00008 -0.00004 0.00004 1.83892 A7 2.15175 0.00001 0.00002 0.00004 0.00006 2.15182 A8 2.04566 -0.00000 -0.00004 -0.00001 -0.00004 2.04562 A9 2.08577 -0.00000 0.00002 -0.00004 -0.00002 2.08575 A10 2.15540 -0.00001 -0.00003 -0.00002 -0.00005 2.15535 A11 2.08494 -0.00001 -0.00003 -0.00004 -0.00006 2.08487 A12 2.04284 0.00002 0.00006 0.00005 0.00011 2.04295 A13 1.97069 0.00000 -0.00007 -0.00000 -0.00007 1.97062 A14 1.90901 -0.00000 0.00004 -0.00003 0.00001 1.90902 A15 1.91159 -0.00000 -0.00001 -0.00002 -0.00002 1.91157 A16 1.91314 -0.00001 0.00010 -0.00011 -0.00001 1.91313 A17 1.91646 0.00000 -0.00016 0.00017 0.00000 1.91646 A18 1.83827 0.00001 0.00012 -0.00002 0.00011 1.83837 A19 1.91784 -0.00000 -0.00003 0.00000 -0.00002 1.91781 A20 1.94792 0.00000 0.00003 0.00003 0.00006 1.94798 A21 1.87537 -0.00000 0.00002 -0.00007 -0.00005 1.87532 A22 1.95711 0.00000 -0.00003 0.00006 0.00003 1.95713 A23 1.87541 0.00000 0.00005 -0.00004 0.00001 1.87542 A24 1.88663 -0.00000 -0.00003 -0.00000 -0.00003 1.88659 A25 1.95039 0.00000 -0.00001 0.00006 0.00005 1.95044 A26 1.90865 -0.00000 -0.00006 0.00000 -0.00006 1.90859 A27 1.92064 -0.00000 0.00006 -0.00004 0.00002 1.92066 A28 1.89747 -0.00001 -0.00005 -0.00004 -0.00009 1.89738 A29 1.92271 0.00001 0.00006 0.00005 0.00012 1.92283 A30 1.86166 -0.00000 0.00000 -0.00004 -0.00004 1.86162 A31 1.94090 0.00000 0.00002 -0.00002 0.00000 1.94090 A32 1.94257 0.00001 0.00007 -0.00002 0.00005 1.94262 A33 1.93468 0.00000 -0.00005 0.00006 0.00001 1.93469 A34 1.88215 -0.00001 -0.00006 0.00000 -0.00006 1.88209 A35 1.88125 -0.00000 0.00001 -0.00001 -0.00001 1.88124 A36 1.87968 -0.00000 0.00002 -0.00001 0.00000 1.87968 D1 0.23988 -0.00000 -0.00031 -0.00016 -0.00046 0.23942 D2 -2.89882 -0.00000 -0.00053 -0.00006 -0.00059 -2.89941 D3 2.38099 -0.00000 -0.00056 -0.00003 -0.00059 2.38039 D4 -0.75771 -0.00001 -0.00079 0.00007 -0.00072 -0.75843 D5 -1.89533 -0.00001 -0.00052 -0.00009 -0.00062 -1.89594 D6 1.24915 -0.00001 -0.00075 0.00001 -0.00074 1.24841 D7 -0.77225 0.00000 0.00021 0.00019 0.00040 -0.77185 D8 1.32949 -0.00000 0.00010 0.00018 0.00028 1.32977 D9 -2.91419 -0.00000 0.00010 0.00011 0.00021 -2.91398 D10 -2.90707 0.00001 0.00045 0.00009 0.00053 -2.90653 D11 -0.80533 0.00000 0.00033 0.00008 0.00041 -0.80492 D12 1.23418 -0.00000 0.00033 0.00000 0.00034 1.23452 D13 1.35549 0.00000 0.00035 0.00011 0.00046 1.35595 D14 -2.82596 -0.00000 0.00024 0.00010 0.00034 -2.82562 D15 -0.78645 -0.00001 0.00024 0.00002 0.00026 -0.78618 D16 0.02646 -0.00000 0.00009 -0.00000 0.00008 0.02654 D17 -3.11918 0.00000 0.00023 -0.00020 0.00003 -3.11915 D18 -3.11809 -0.00000 0.00032 -0.00011 0.00021 -3.11788 D19 0.01946 0.00000 0.00046 -0.00030 0.00016 0.01962 D20 0.24661 0.00000 0.00024 0.00011 0.00035 0.24697 D21 -1.88869 0.00001 0.00014 0.00027 0.00041 -1.88828 D22 2.38805 0.00000 -0.00002 0.00031 0.00029 2.38834 D23 -2.89103 0.00000 0.00011 0.00030 0.00041 -2.89062 D24 1.25685 0.00001 0.00000 0.00046 0.00047 1.25732 D25 -0.74959 0.00000 -0.00016 0.00051 0.00035 -0.74924 D26 -0.76167 0.00000 -0.00033 -0.00005 -0.00038 -0.76205 D27 -2.94408 -0.00000 -0.00029 -0.00015 -0.00044 -2.94452 D28 1.27367 -0.00000 -0.00027 -0.00013 -0.00040 1.27327 D29 1.37132 -0.00000 -0.00026 -0.00016 -0.00042 1.37090 D30 -0.81109 -0.00000 -0.00022 -0.00026 -0.00048 -0.81158 D31 -2.87653 -0.00000 -0.00020 -0.00024 -0.00045 -2.87697 D32 -2.90039 0.00000 -0.00015 -0.00015 -0.00030 -2.90069 D33 1.20038 -0.00000 -0.00011 -0.00025 -0.00036 1.20002 D34 -0.86505 0.00000 -0.00009 -0.00023 -0.00032 -0.86537 D35 1.04443 -0.00000 0.00013 -0.00010 0.00003 1.04446 D36 -1.06383 -0.00000 0.00024 -0.00011 0.00013 -1.06370 D37 -3.09800 -0.00000 0.00023 -0.00007 0.00017 -3.09783 D38 -3.06163 0.00000 0.00012 -0.00001 0.00011 -3.06152 D39 1.11330 0.00000 0.00024 -0.00003 0.00021 1.11351 D40 -0.92088 0.00000 0.00023 0.00002 0.00025 -0.92063 D41 -0.99089 0.00000 0.00009 -0.00000 0.00009 -0.99080 D42 -3.09914 0.00000 0.00021 -0.00001 0.00019 -3.09895 D43 1.14987 0.00000 0.00020 0.00003 0.00023 1.15010 D44 -3.07498 0.00000 -0.00019 0.00016 -0.00003 -3.07502 D45 -0.97600 0.00000 -0.00021 0.00013 -0.00007 -0.97608 D46 1.11566 0.00000 -0.00018 0.00015 -0.00003 1.11563 D47 1.04780 -0.00000 -0.00015 0.00009 -0.00007 1.04774 D48 -3.13640 -0.00000 -0.00017 0.00006 -0.00011 -3.13651 D49 -1.04474 -0.00000 -0.00014 0.00008 -0.00006 -1.04480 D50 -1.01630 -0.00000 -0.00017 0.00010 -0.00008 -1.01638 D51 1.08268 -0.00000 -0.00019 0.00007 -0.00012 1.08256 D52 -3.10885 -0.00000 -0.00016 0.00008 -0.00008 -3.10892 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.228199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5334 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3323 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5063 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0868 -DE/DX = 0.0 ! ! R9 R(4,5) 1.537 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0958 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5344 -DE/DX = 0.0 ! ! R13 R(5,9) 1.529 -DE/DX = 0.0 ! ! R14 R(5,13) 1.098 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1253 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.5587 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.3135 -DE/DX = 0.0 ! ! A4 A(6,1,18) 110.1936 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0644 -DE/DX = 0.0 ! ! A6 A(18,1,19) 105.3604 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.2864 -DE/DX = 0.0 ! ! A8 A(1,2,17) 117.2077 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.5057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4954 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.4582 -DE/DX = 0.0 ! ! A12 A(4,3,16) 117.0461 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9123 -DE/DX = 0.0 ! ! A14 A(3,4,14) 109.3779 -DE/DX = 0.0 ! ! A15 A(3,4,15) 109.526 -DE/DX = 0.0 ! ! A16 A(5,4,14) 109.615 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.8048 -DE/DX = 0.0 ! ! A18 A(14,4,15) 105.325 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8839 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.6074 -DE/DX = 0.0 ! ! A21 A(4,5,13) 107.4505 -DE/DX = 0.0 ! ! A22 A(6,5,9) 112.1339 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4529 -DE/DX = 0.0 ! ! A24 A(9,5,13) 108.0959 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7491 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.3575 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.0445 -DE/DX = 0.0 ! ! A28 A(5,6,7) 108.7168 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.163 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6653 -DE/DX = 0.0 ! ! A31 A(5,9,10) 111.2054 -DE/DX = 0.0 ! ! A32 A(5,9,11) 111.3008 -DE/DX = 0.0 ! ! A33 A(5,9,12) 110.8488 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.8393 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7876 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.6974 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7441 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -166.0903 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 136.4205 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -43.4138 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -108.5943 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 71.5713 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -44.2466 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.1739 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -166.9705 -DE/DX = 0.0 ! ! D10 D(18,1,6,5) -166.5627 -DE/DX = 0.0 ! ! D11 D(18,1,6,7) -46.1422 -DE/DX = 0.0 ! ! D12 D(18,1,6,8) 70.7133 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 77.6639 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -161.9156 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -45.06 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.516 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -178.7157 -DE/DX = 0.0 ! ! D18 D(17,2,3,4) -178.6533 -DE/DX = 0.0 ! ! D19 D(17,2,3,16) 1.1151 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 14.1297 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -108.2142 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 136.8253 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -165.6438 -DE/DX = 0.0 ! ! D24 D(16,3,4,14) 72.0122 -DE/DX = 0.0 ! ! D25 D(16,3,4,15) -42.9483 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -43.6403 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -168.6834 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) 72.9762 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 78.5708 -DE/DX = 0.0 ! ! D30 D(14,4,5,9) -46.4723 -DE/DX = 0.0 ! ! D31 D(14,4,5,13) -164.8127 -DE/DX = 0.0 ! ! D32 D(15,4,5,6) -166.1802 -DE/DX = 0.0 ! ! D33 D(15,4,5,9) 68.7767 -DE/DX = 0.0 ! ! D34 D(15,4,5,13) -49.5637 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 59.8413 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -60.9529 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) -177.5024 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -175.4186 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) 63.7872 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -52.7623 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) -56.7736 -DE/DX = 0.0 ! ! D42 D(13,5,6,7) -177.5678 -DE/DX = 0.0 ! ! D43 D(13,5,6,8) 65.8827 -DE/DX = 0.0 ! ! D44 D(4,5,9,10) -176.1836 -DE/DX = 0.0 ! ! D45 D(4,5,9,11) -55.9208 -DE/DX = 0.0 ! ! D46 D(4,5,9,12) 63.9225 -DE/DX = 0.0 ! ! D47 D(6,5,9,10) 60.0348 -DE/DX = 0.0 ! ! D48 D(6,5,9,11) -179.7024 -DE/DX = 0.0 ! ! D49 D(6,5,9,12) -59.859 -DE/DX = 0.0 ! ! D50 D(13,5,9,10) -58.2299 -DE/DX = 0.0 ! ! D51 D(13,5,9,11) 62.033 -DE/DX = 0.0 ! ! D52 D(13,5,9,12) -178.1237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007770 -0.012676 0.005486 2 6 0 0.000265 0.002762 1.511298 3 6 0 1.117753 -0.003009 2.236615 4 6 0 2.498937 0.007647 1.635624 5 6 0 2.498898 0.371009 0.142243 6 6 0 1.364847 -0.372481 -0.575720 7 1 0 1.531429 -1.451823 -0.473371 8 1 0 1.388041 -0.151626 -1.647003 9 6 0 3.860022 0.105719 -0.501815 10 1 0 3.873014 0.428717 -1.546205 11 1 0 4.658417 0.637524 0.023298 12 1 0 4.100368 -0.961955 -0.478973 13 1 0 2.288706 1.445901 0.064916 14 1 0 2.965250 -0.977994 1.775602 15 1 0 3.133510 0.709398 2.188461 16 1 0 1.050864 -0.012239 3.321276 17 1 0 -0.963474 0.016575 2.013180 18 1 0 -0.765699 -0.718859 -0.349895 19 1 0 -0.328485 0.969656 -0.366093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505912 0.000000 3 C 2.498967 1.332253 0.000000 4 C 2.990208 2.501768 1.506312 0.000000 5 C 2.539548 2.872818 2.536503 1.536951 0.000000 6 C 1.533407 2.521613 2.847244 2.514101 1.534380 7 H 2.160922 2.898135 3.100680 2.741164 2.153530 8 H 2.167560 3.453204 3.895848 3.469164 2.169920 9 C 3.902715 4.354416 3.876966 2.535905 1.529002 10 H 4.202744 4.952569 4.699743 3.491335 2.177701 11 H 4.711304 4.931070 4.224377 2.767616 2.179151 12 H 4.244129 4.658615 4.146081 2.824222 2.174260 13 H 2.721173 3.067838 2.861250 2.140069 1.097977 14 H 3.592214 3.134147 2.139247 1.099332 2.169136 15 H 3.892867 3.282547 2.138486 1.095795 2.168927 16 H 3.480686 2.092847 1.086761 2.222326 3.514247 17 H 2.223750 1.086678 2.093277 3.482946 3.951462 18 H 1.095192 2.138101 3.278699 3.889466 3.476724 19 H 1.098137 2.137184 3.132375 3.595365 2.934430 6 7 8 9 10 6 C 0.000000 7 H 1.096906 0.000000 8 H 1.094057 1.757408 0.000000 9 C 2.541660 2.801622 2.736489 0.000000 10 H 2.806183 3.189110 2.553831 1.093273 0.000000 11 H 3.496647 3.793429 3.756065 1.093616 1.767427 12 H 2.799985 2.615233 3.062294 1.094630 1.767665 13 H 2.137860 3.043028 2.508776 2.141566 2.477984 14 H 2.908032 2.708917 3.858069 2.676131 3.719848 15 H 3.455334 3.784559 4.301024 2.851286 3.817509 16 H 3.926187 4.086892 4.981658 4.745662 5.643700 17 H 3.503548 3.816238 4.353717 5.440520 6.019194 18 H 2.170300 2.414390 2.577371 4.701096 4.926028 19 H 2.170863 3.055216 2.417533 4.278831 4.397485 11 12 13 14 15 11 H 0.000000 12 H 1.766926 0.000000 13 H 2.504144 3.061977 0.000000 14 H 2.923573 2.524254 3.042930 0.000000 15 H 2.649233 3.292938 2.401161 1.745296 0.000000 16 H 4.930851 4.964205 3.776547 2.643231 2.478195 17 H 5.995904 5.728075 4.051590 4.059616 4.158847 18 H 5.603578 4.873845 3.766649 4.301729 4.866930 19 H 5.013096 4.833073 2.694859 4.385075 4.310324 16 17 18 19 16 H 0.000000 17 H 2.401979 0.000000 18 H 4.156526 2.482761 0.000000 19 H 4.057513 2.640552 1.744277 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292900 -1.227763 -0.108293 2 6 0 -1.918842 0.140728 -0.051693 3 6 0 -1.211413 1.264411 0.056837 4 6 0 0.293843 1.297967 0.102137 5 6 0 0.935268 -0.029868 -0.331046 6 6 0 0.183093 -1.205343 0.306772 7 1 0 0.252638 -1.117241 1.397920 8 1 0 0.662855 -2.150903 0.037131 9 6 0 2.430656 -0.062687 -0.013901 10 1 0 2.893484 -0.981124 -0.384725 11 1 0 2.952229 0.783250 -0.470352 12 1 0 2.600940 -0.014978 1.066351 13 1 0 0.815504 -0.113835 -1.419238 14 1 0 0.622563 1.551867 1.119982 15 1 0 0.661298 2.112239 -0.532453 16 1 0 -1.728888 2.218383 0.113452 17 1 0 -3.003135 0.193539 -0.100567 18 1 0 -1.855431 -1.915025 0.532548 19 1 0 -1.392287 -1.630840 -1.124932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944220 2.3014978 1.6346633 ********************************************************************** 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 -- -10.16894 -10.16596 -10.16463 -10.16397 -10.16309 Alpha occ. eigenvalues -- -10.16018 -10.15408 -0.83812 -0.76521 -0.74146 Alpha occ. eigenvalues -- -0.67593 -0.61848 -0.57875 -0.51567 -0.48802 Alpha occ. eigenvalues -- -0.44527 -0.43817 -0.42308 -0.40050 -0.39166 Alpha occ. eigenvalues -- -0.37512 -0.37180 -0.35999 -0.32117 -0.31173 Alpha occ. eigenvalues -- -0.30508 -0.24730 Alpha virt. eigenvalues -- 0.00164 0.01309 0.02023 0.02640 0.02757 Alpha virt. eigenvalues -- 0.04406 0.04973 0.05693 0.06013 0.06741 Alpha virt. eigenvalues -- 0.07483 0.08258 0.09139 0.10066 0.10442 Alpha virt. eigenvalues -- 0.10958 0.11116 0.12483 0.13452 0.14739 Alpha virt. eigenvalues -- 0.15658 0.15823 0.16164 0.16381 0.17684 Alpha virt. eigenvalues -- 0.18578 0.18793 0.19419 0.20018 0.20280 Alpha virt. eigenvalues -- 0.21262 0.21801 0.22603 0.22941 0.23410 Alpha virt. eigenvalues -- 0.24264 0.24963 0.25764 0.26150 0.27453 Alpha virt. eigenvalues -- 0.27896 0.29349 0.29572 0.30315 0.31638 Alpha virt. eigenvalues -- 0.34336 0.36390 0.39656 0.40944 0.41952 Alpha virt. eigenvalues -- 0.44506 0.45849 0.46829 0.49187 0.49731 Alpha virt. eigenvalues -- 0.50796 0.52059 0.53285 0.53817 0.54455 Alpha virt. eigenvalues -- 0.55696 0.57127 0.57819 0.59293 0.60173 Alpha virt. eigenvalues -- 0.61521 0.62904 0.63259 0.64075 0.64583 Alpha virt. eigenvalues -- 0.66358 0.67125 0.67852 0.69320 0.70869 Alpha virt. eigenvalues -- 0.70976 0.72215 0.72453 0.74517 0.75799 Alpha virt. eigenvalues -- 0.75992 0.77596 0.78742 0.80814 0.82299 Alpha virt. eigenvalues -- 0.82856 0.86580 0.86890 0.90260 0.91509 Alpha virt. eigenvalues -- 0.95147 0.98762 0.98889 1.01937 1.04401 Alpha virt. eigenvalues -- 1.06364 1.10014 1.12773 1.15068 1.16087 Alpha virt. eigenvalues -- 1.17256 1.18995 1.20924 1.24349 1.27201 Alpha virt. eigenvalues -- 1.27602 1.28349 1.28608 1.29850 1.31551 Alpha virt. eigenvalues -- 1.32288 1.35876 1.37654 1.39552 1.42250 Alpha virt. eigenvalues -- 1.44294 1.45749 1.47683 1.49197 1.51680 Alpha virt. eigenvalues -- 1.54428 1.56670 1.60061 1.66667 1.73141 Alpha virt. eigenvalues -- 1.73704 1.79543 1.80308 1.81664 1.84619 Alpha virt. eigenvalues -- 1.90789 1.95594 1.96828 1.99394 2.01065 Alpha virt. eigenvalues -- 2.02443 2.10785 2.13775 2.15811 2.18888 Alpha virt. eigenvalues -- 2.22847 2.23349 2.24834 2.27659 2.29153 Alpha virt. eigenvalues -- 2.32877 2.34145 2.37229 2.38051 2.39982 Alpha virt. eigenvalues -- 2.41390 2.43043 2.43728 2.46312 2.47913 Alpha virt. eigenvalues -- 2.51547 2.56207 2.59447 2.66114 2.68754 Alpha virt. eigenvalues -- 2.70226 2.71379 2.73273 2.77518 2.78744 Alpha virt. eigenvalues -- 2.80089 2.83694 2.85441 2.87913 2.91131 Alpha virt. eigenvalues -- 2.92868 2.97229 2.98374 3.01525 3.04348 Alpha virt. eigenvalues -- 3.10325 3.15115 3.19964 3.23726 3.27415 Alpha virt. eigenvalues -- 3.28716 3.30296 3.34115 3.36227 3.38145 Alpha virt. eigenvalues -- 3.39810 3.42015 3.43892 3.46390 3.47458 Alpha virt. eigenvalues -- 3.49419 3.51708 3.53636 3.55639 3.56368 Alpha virt. eigenvalues -- 3.57952 3.61688 3.63233 3.64655 3.65621 Alpha virt. eigenvalues -- 3.67141 3.68366 3.72746 3.73858 3.75583 Alpha virt. eigenvalues -- 3.76633 3.77398 3.79939 3.82738 3.87224 Alpha virt. eigenvalues -- 3.92168 3.93034 3.98091 4.01344 4.05303 Alpha virt. eigenvalues -- 4.22114 4.23490 4.25722 4.26977 4.29583 Alpha virt. eigenvalues -- 4.38688 4.41335 4.44517 4.54809 4.56969 Alpha virt. eigenvalues -- 4.61632 4.94652 23.75109 23.87765 23.95157 Alpha virt. eigenvalues -- 23.99951 24.01991 24.10926 24.27004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567453 0.152585 0.099679 -0.128457 0.113454 -0.027567 2 C 0.152585 5.007963 0.632526 -0.013719 -0.082104 0.037356 3 C 0.099679 0.632526 5.136354 0.129878 0.067393 -0.114859 4 C -0.128457 -0.013719 0.129878 5.378280 0.223326 -0.025067 5 C 0.113454 -0.082104 0.067393 0.223326 4.882167 0.135060 6 C -0.027567 0.037356 -0.114859 -0.025067 0.135060 5.389985 7 H -0.083110 0.024965 -0.007552 0.002637 -0.075849 0.479779 8 H -0.026528 0.018114 -0.006323 0.021740 -0.048415 0.404997 9 C -0.093315 0.008373 -0.051487 -0.018525 0.144316 0.037627 10 H -0.001902 0.000818 -0.004084 0.026615 -0.051130 -0.014205 11 H 0.000285 -0.000998 0.005981 -0.019892 -0.037202 0.024428 12 H -0.002473 0.001238 -0.005628 -0.015324 -0.023463 -0.025024 13 H -0.023102 0.020567 -0.014480 -0.038345 0.417889 -0.042712 14 H 0.004813 0.005171 -0.069737 0.453195 -0.052541 -0.015356 15 H -0.003628 0.011476 -0.043008 0.406228 -0.036944 0.020332 16 H 0.011874 -0.040780 0.407272 -0.050927 0.007567 -0.000614 17 H -0.060321 0.401134 -0.038874 0.012757 0.001616 0.017711 18 H 0.428325 -0.059439 0.014759 -0.001067 0.013576 -0.050415 19 H 0.431454 -0.049447 -0.013497 0.010861 -0.017993 -0.038660 7 8 9 10 11 12 1 C -0.083110 -0.026528 -0.093315 -0.001902 0.000285 -0.002473 2 C 0.024965 0.018114 0.008373 0.000818 -0.000998 0.001238 3 C -0.007552 -0.006323 -0.051487 -0.004084 0.005981 -0.005628 4 C 0.002637 0.021740 -0.018525 0.026615 -0.019892 -0.015324 5 C -0.075849 -0.048415 0.144316 -0.051130 -0.037202 -0.023463 6 C 0.479779 0.404997 0.037627 -0.014205 0.024428 -0.025024 7 H 0.590224 -0.040833 -0.002350 -0.000260 -0.000375 0.004420 8 H -0.040833 0.603953 -0.010803 0.004218 -0.000079 -0.000239 9 C -0.002350 -0.010803 5.348149 0.419669 0.401352 0.436235 10 H -0.000260 0.004218 0.419669 0.566229 -0.027171 -0.032696 11 H -0.000375 -0.000079 0.401352 -0.027171 0.570462 -0.032606 12 H 0.004420 -0.000239 0.436235 -0.032696 -0.032606 0.559332 13 H 0.008659 -0.007121 -0.023247 -0.007130 -0.007092 0.008463 14 H 0.001016 -0.000346 -0.004009 -0.000106 -0.000672 0.004383 15 H 0.000039 -0.000332 -0.008146 -0.000358 0.003687 -0.000357 16 H -0.000158 0.000105 -0.000407 0.000022 -0.000023 -0.000013 17 H -0.000183 -0.000354 0.000818 -0.000004 -0.000003 -0.000004 18 H -0.009288 -0.002325 -0.000436 -0.000013 0.000017 0.000016 19 H 0.008184 -0.009417 0.000023 0.000008 0.000003 0.000010 13 14 15 16 17 18 1 C -0.023102 0.004813 -0.003628 0.011874 -0.060321 0.428325 2 C 0.020567 0.005171 0.011476 -0.040780 0.401134 -0.059439 3 C -0.014480 -0.069737 -0.043008 0.407272 -0.038874 0.014759 4 C -0.038345 0.453195 0.406228 -0.050927 0.012757 -0.001067 5 C 0.417889 -0.052541 -0.036944 0.007567 0.001616 0.013576 6 C -0.042712 -0.015356 0.020332 -0.000614 0.017711 -0.050415 7 H 0.008659 0.001016 0.000039 -0.000158 -0.000183 -0.009288 8 H -0.007121 -0.000346 -0.000332 0.000105 -0.000354 -0.002325 9 C -0.023247 -0.004009 -0.008146 -0.000407 0.000818 -0.000436 10 H -0.007130 -0.000106 -0.000358 0.000022 -0.000004 -0.000013 11 H -0.007092 -0.000672 0.003687 -0.000023 -0.000003 0.000017 12 H 0.008463 0.004383 -0.000357 -0.000013 -0.000004 0.000016 13 H 0.644064 0.008781 -0.011454 -0.000135 -0.000224 0.000119 14 H 0.008781 0.596616 -0.045187 0.000933 -0.000363 0.000408 15 H -0.011454 -0.045187 0.600853 -0.005449 -0.000241 -0.000006 16 H -0.000135 0.000933 -0.005449 0.592409 -0.011393 -0.000284 17 H -0.000224 -0.000363 -0.000241 -0.011393 0.593142 -0.005146 18 H 0.000119 0.000408 -0.000006 -0.000284 -0.005146 0.600681 19 H 0.001236 -0.000428 0.000401 -0.000384 0.000918 -0.044015 19 1 C 0.431454 2 C -0.049447 3 C -0.013497 4 C 0.010861 5 C -0.017993 6 C -0.038660 7 H 0.008184 8 H -0.009417 9 C 0.000023 10 H 0.000008 11 H 0.000003 12 H 0.000010 13 H 0.001236 14 H -0.000428 15 H 0.000401 16 H -0.000384 17 H 0.000918 18 H -0.044015 19 H 0.599406 Mulliken charges: 1 1 C -0.359520 2 C -0.075801 3 C -0.124311 4 C -0.354195 5 C 0.419275 6 C -0.192796 7 H 0.100036 8 H 0.099990 9 C -0.583839 10 H 0.121479 11 H 0.119900 12 H 0.123729 13 H 0.065265 14 H 0.113428 15 H 0.112094 16 H 0.090384 17 H 0.089014 18 H 0.114532 19 H 0.121337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123652 2 C 0.013213 3 C -0.033928 4 C -0.128673 5 C 0.484540 6 C 0.007229 9 C -0.218731 Electronic spatial extent (au): = 811.6158 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3318 Y= -0.2666 Z= -0.1098 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0071 YY= -44.2287 ZZ= -46.6122 XY= 0.8401 XZ= -0.1866 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3911 YY= 1.3873 ZZ= -0.9962 XY= 0.8401 XZ= -0.1866 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9618 YYY= 1.6831 ZZZ= 0.1624 XYY= -0.6114 XXY= -1.2223 XXZ= -0.9357 XZZ= 3.5392 YZZ= -1.7335 YYZ= -0.9510 XYZ= 0.0441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.6325 YYYY= -359.2080 ZZZZ= -100.6971 XXXY= 2.3461 XXXZ= -2.3407 YYYX= -3.5669 YYYZ= 0.0491 ZZZX= 1.5456 ZZZY= 1.2219 XXYY= -171.5263 XXZZ= -137.5431 YYZZ= -78.7613 XXYZ= -0.4793 YYXZ= -3.9716 ZZXY= 5.0105 N-N= 3.075663331844D+02 E-N=-1.249650813670D+03 KE= 2.727017612217D+02 B after Tr= 0.001222 -0.002115 -0.001096 Rot= 1.000000 -0.000239 -0.000014 -0.000311 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 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,9,B11,5,A10,6,D9,0 H,5,B12,6,A11,1,D10,0 H,4,B13,5,A12,6,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,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=1.50591235 B2=1.33225291 B3=1.50631152 B4=1.53695076 B5=1.53340709 B6=1.0969063 B7=1.0940574 B8=1.52900168 B9=1.09327323 B10=1.09361572 B11=1.0946305 B12=1.0979773 B13=1.09933158 B14=1.09579519 B15=1.0867606 B16=1.08667821 B17=1.0951924 B18=1.09813675 A1=123.28640881 A2=123.49536368 A3=112.91226211 A4=112.12527256 A5=109.35754502 A6=110.04445563 A7=112.13388971 A8=111.20540525 A9=111.30082809 A10=110.84879997 A11=107.45294747 A12=109.61499477 A13=109.80483623 A14=117.04609217 A15=117.20771223 A16=109.55871824 A17=109.31352821 D1=1.5159778 D2=14.12973135 D3=13.74409755 D4=76.17389132 D5=-166.97053989 D6=-175.41859644 D7=60.03480181 D8=-179.70238097 D9=-59.85904317 D10=-56.77360616 D11=78.57079433 D12=-166.18016873 D13=-165.64382271 D14=-166.09027649 D15=136.42053829 D16=-108.59434797 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 4-methylcyclohexene\\0,1\C,-0.0077703706,-0.012675 9662,0.0054857314\C,0.0002649827,0.0027621285,1.5112975057\C,1.1177525 283,-0.0030092375,2.2366154357\C,2.4989369046,0.0076469161,1.635624112 3\C,2.4988983472,0.3710086399,0.1422434182\C,1.3648465928,-0.372481006 6,-0.5757201647\H,1.5314292402,-1.4518225834,-0.473370703\H,1.38804081 38,-0.1516264424,-1.6470029894\C,3.8600216439,0.1057190063,-0.50181474 66\H,3.8730144291,0.4287166013,-1.5462045717\H,4.6584173312,0.63752371 66,0.023298021\H,4.10036753,-0.9619551227,-0.4789732789\H,2.2887057747 ,1.4459010412,0.0649158351\H,2.9652501691,-0.9779940871,1.7756015023\H ,3.1335104266,0.709398392,2.1884608036\H,1.05086398,-0.0122392806,3.32 12763612\H,-0.9634737993,0.0165753157,2.0131802509\H,-0.765699338,-0.7 188591912,-0.3498947908\H,-0.32848477,0.9696558604,-0.3660930233\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-274.0467587\RMSD=2.526e-09\RMSF=8.7 20e-06\Dipole=0.0718464,0.0405004,-0.1520267\Quadrupole=0.4062273,-0.7 454156,0.3391883,0.1587114,0.9144241,-0.1273456\PG=C01 [X(C7H12)]\\@ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 51 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 19.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:40:38 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-13362/557331/Gau-16283.chk" ------------------------- C7H12 4-methylcyclohexene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0077703706,-0.0126759662,0.0054857314 C,0,0.0002649827,0.0027621285,1.5112975057 C,0,1.1177525283,-0.0030092375,2.2366154357 C,0,2.4989369046,0.0076469161,1.6356241123 C,0,2.4988983472,0.3710086399,0.1422434182 C,0,1.3648465928,-0.3724810066,-0.5757201647 H,0,1.5314292402,-1.4518225834,-0.473370703 H,0,1.3880408138,-0.1516264424,-1.6470029894 C,0,3.8600216439,0.1057190063,-0.5018147466 H,0,3.8730144291,0.4287166013,-1.5462045717 H,0,4.6584173312,0.6375237166,0.023298021 H,0,4.10036753,-0.9619551227,-0.4789732789 H,0,2.2887057747,1.4459010412,0.0649158351 H,0,2.9652501691,-0.9779940871,1.7756015023 H,0,3.1335104266,0.709398392,2.1884608036 H,0,1.05086398,-0.0122392806,3.3212763612 H,0,-0.9634737993,0.0165753157,2.0131802509 H,0,-0.765699338,-0.7188591912,-0.3498947908 H,0,-0.32848477,0.9696558604,-0.3660930233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5334 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0981 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3323 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5063 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.537 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0993 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5344 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.529 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.098 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0969 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1253 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.5587 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.3135 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 110.1936 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.0644 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 105.3604 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.2864 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 117.2077 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 119.5057 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.4954 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 119.4582 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 117.0461 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.9123 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 109.3779 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 109.526 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 109.615 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 109.8048 calculate D2E/DX2 analytically ! ! A18 A(14,4,15) 105.325 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8839 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.6074 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.4505 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 112.1339 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.4529 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 108.0959 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.7491 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.3575 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 110.0445 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 108.7168 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.163 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.6653 calculate D2E/DX2 analytically ! ! A31 A(5,9,10) 111.2054 calculate D2E/DX2 analytically ! ! A32 A(5,9,11) 111.3008 calculate D2E/DX2 analytically ! ! A33 A(5,9,12) 110.8488 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 107.8393 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 107.7876 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 107.6974 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7441 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -166.0903 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 136.4205 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) -43.4138 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -108.5943 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 71.5713 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -44.2466 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 76.1739 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -166.9705 calculate D2E/DX2 analytically ! ! D10 D(18,1,6,5) -166.5627 calculate D2E/DX2 analytically ! ! D11 D(18,1,6,7) -46.1422 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,8) 70.7133 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) 77.6639 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) -161.9156 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) -45.06 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.516 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -178.7157 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,4) -178.6533 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,16) 1.1151 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 14.1297 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -108.2142 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 136.8253 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -165.6438 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,14) 72.0122 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,15) -42.9483 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -43.6403 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) -168.6834 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) 72.9762 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,6) 78.5708 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,9) -46.4723 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,13) -164.8127 calculate D2E/DX2 analytically ! ! D32 D(15,4,5,6) -166.1802 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,9) 68.7767 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,13) -49.5637 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 59.8413 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -60.9529 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,8) -177.5024 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -175.4186 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,7) 63.7872 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,8) -52.7623 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) -56.7736 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,7) -177.5678 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,8) 65.8827 calculate D2E/DX2 analytically ! ! D44 D(4,5,9,10) -176.1836 calculate D2E/DX2 analytically ! ! D45 D(4,5,9,11) -55.9208 calculate D2E/DX2 analytically ! ! D46 D(4,5,9,12) 63.9225 calculate D2E/DX2 analytically ! ! D47 D(6,5,9,10) 60.0348 calculate D2E/DX2 analytically ! ! D48 D(6,5,9,11) -179.7024 calculate D2E/DX2 analytically ! ! D49 D(6,5,9,12) -59.859 calculate D2E/DX2 analytically ! ! D50 D(13,5,9,10) -58.2299 calculate D2E/DX2 analytically ! ! D51 D(13,5,9,11) 62.033 calculate D2E/DX2 analytically ! ! D52 D(13,5,9,12) -178.1237 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 -0.007770 -0.012676 0.005486 2 6 0 0.000265 0.002762 1.511298 3 6 0 1.117753 -0.003009 2.236615 4 6 0 2.498937 0.007647 1.635624 5 6 0 2.498898 0.371009 0.142243 6 6 0 1.364847 -0.372481 -0.575720 7 1 0 1.531429 -1.451823 -0.473371 8 1 0 1.388041 -0.151626 -1.647003 9 6 0 3.860022 0.105719 -0.501815 10 1 0 3.873014 0.428717 -1.546205 11 1 0 4.658417 0.637524 0.023298 12 1 0 4.100368 -0.961955 -0.478973 13 1 0 2.288706 1.445901 0.064916 14 1 0 2.965250 -0.977994 1.775602 15 1 0 3.133510 0.709398 2.188461 16 1 0 1.050864 -0.012239 3.321276 17 1 0 -0.963474 0.016575 2.013180 18 1 0 -0.765699 -0.718859 -0.349895 19 1 0 -0.328485 0.969656 -0.366093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505912 0.000000 3 C 2.498967 1.332253 0.000000 4 C 2.990208 2.501768 1.506312 0.000000 5 C 2.539548 2.872818 2.536503 1.536951 0.000000 6 C 1.533407 2.521613 2.847244 2.514101 1.534380 7 H 2.160922 2.898135 3.100680 2.741164 2.153530 8 H 2.167560 3.453204 3.895848 3.469164 2.169920 9 C 3.902715 4.354416 3.876966 2.535905 1.529002 10 H 4.202744 4.952569 4.699743 3.491335 2.177701 11 H 4.711304 4.931070 4.224377 2.767616 2.179151 12 H 4.244129 4.658615 4.146081 2.824222 2.174260 13 H 2.721173 3.067838 2.861250 2.140069 1.097977 14 H 3.592214 3.134147 2.139247 1.099332 2.169136 15 H 3.892867 3.282547 2.138486 1.095795 2.168927 16 H 3.480686 2.092847 1.086761 2.222326 3.514247 17 H 2.223750 1.086678 2.093277 3.482946 3.951462 18 H 1.095192 2.138101 3.278699 3.889466 3.476724 19 H 1.098137 2.137184 3.132375 3.595365 2.934430 6 7 8 9 10 6 C 0.000000 7 H 1.096906 0.000000 8 H 1.094057 1.757408 0.000000 9 C 2.541660 2.801622 2.736489 0.000000 10 H 2.806183 3.189110 2.553831 1.093273 0.000000 11 H 3.496647 3.793429 3.756065 1.093616 1.767427 12 H 2.799985 2.615233 3.062294 1.094630 1.767665 13 H 2.137860 3.043028 2.508776 2.141566 2.477984 14 H 2.908032 2.708917 3.858069 2.676131 3.719848 15 H 3.455334 3.784559 4.301024 2.851286 3.817509 16 H 3.926187 4.086892 4.981658 4.745662 5.643700 17 H 3.503548 3.816238 4.353717 5.440520 6.019194 18 H 2.170300 2.414390 2.577371 4.701096 4.926028 19 H 2.170863 3.055216 2.417533 4.278831 4.397485 11 12 13 14 15 11 H 0.000000 12 H 1.766926 0.000000 13 H 2.504144 3.061977 0.000000 14 H 2.923573 2.524254 3.042930 0.000000 15 H 2.649233 3.292938 2.401161 1.745296 0.000000 16 H 4.930851 4.964205 3.776547 2.643231 2.478195 17 H 5.995904 5.728075 4.051590 4.059616 4.158847 18 H 5.603578 4.873845 3.766649 4.301729 4.866930 19 H 5.013096 4.833073 2.694859 4.385075 4.310324 16 17 18 19 16 H 0.000000 17 H 2.401979 0.000000 18 H 4.156526 2.482761 0.000000 19 H 4.057513 2.640552 1.744277 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292900 -1.227763 -0.108293 2 6 0 -1.918842 0.140728 -0.051693 3 6 0 -1.211413 1.264411 0.056837 4 6 0 0.293843 1.297967 0.102137 5 6 0 0.935268 -0.029868 -0.331046 6 6 0 0.183093 -1.205343 0.306772 7 1 0 0.252638 -1.117241 1.397920 8 1 0 0.662855 -2.150903 0.037131 9 6 0 2.430656 -0.062687 -0.013901 10 1 0 2.893484 -0.981124 -0.384725 11 1 0 2.952229 0.783250 -0.470352 12 1 0 2.600940 -0.014978 1.066351 13 1 0 0.815504 -0.113835 -1.419238 14 1 0 0.622563 1.551867 1.119982 15 1 0 0.661298 2.112239 -0.532453 16 1 0 -1.728888 2.218383 0.113452 17 1 0 -3.003135 0.193539 -0.100567 18 1 0 -1.855431 -1.915025 0.532548 19 1 0 -1.392287 -1.630840 -1.124932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944220 2.3014978 1.6346633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 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 307.5663331844 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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 -1.292900 -1.227763 -0.108293 2 C 2 1.9255 1.100 -1.918842 0.140728 -0.051693 3 C 3 1.9255 1.100 -1.211413 1.264411 0.056837 4 C 4 1.9255 1.100 0.293843 1.297967 0.102137 5 C 5 1.9255 1.100 0.935268 -0.029868 -0.331046 6 C 6 1.9255 1.100 0.183093 -1.205343 0.306772 7 H 7 1.4430 1.100 0.252638 -1.117241 1.397920 8 H 8 1.4430 1.100 0.662855 -2.150903 0.037131 9 C 9 1.9255 1.100 2.430656 -0.062687 -0.013901 10 H 10 1.4430 1.100 2.893484 -0.981124 -0.384725 11 H 11 1.4430 1.100 2.952229 0.783250 -0.470352 12 H 12 1.4430 1.100 2.600940 -0.014978 1.066351 13 H 13 1.4430 1.100 0.815504 -0.113835 -1.419238 14 H 14 1.4430 1.100 0.622563 1.551867 1.119982 15 H 15 1.4430 1.100 0.661298 2.112239 -0.532453 16 H 16 1.4430 1.100 -1.728888 2.218383 0.113452 17 H 17 1.4430 1.100 -3.003135 0.193539 -0.100567 18 H 18 1.4430 1.100 -1.855431 -1.915025 0.532548 19 H 19 1.4430 1.100 -1.392287 -1.630840 -1.124932 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.26D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557331/Gau-16283.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1363 191. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1352 567. Error on total polarization charges = 0.01556 SCF Done: E(RB3LYP) = -274.046758706 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -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 0.11012748D+03 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. Keep R1 ints in memory in canonical form, NReq=597773695. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.05D-14 1.67D-09 XBig12= 6.92D+01 3.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.05D-14 1.67D-09 XBig12= 4.21D+00 5.67D-01. 57 vectors produced by pass 2 Test12= 1.05D-14 1.67D-09 XBig12= 5.84D-02 3.74D-02. 57 vectors produced by pass 3 Test12= 1.05D-14 1.67D-09 XBig12= 3.12D-04 3.59D-03. 57 vectors produced by pass 4 Test12= 1.05D-14 1.67D-09 XBig12= 5.54D-07 1.12D-04. 29 vectors produced by pass 5 Test12= 1.05D-14 1.67D-09 XBig12= 6.35D-10 3.28D-06. 8 vectors produced by pass 6 Test12= 1.05D-14 1.67D-09 XBig12= 5.77D-13 9.95D-08. 3 vectors produced by pass 7 Test12= 1.05D-14 1.67D-09 XBig12= 5.91D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 325 with 60 vectors. Isotropic polarizability for W= 0.000000 108.95 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 -- -10.16894 -10.16596 -10.16463 -10.16397 -10.16309 Alpha occ. eigenvalues -- -10.16018 -10.15408 -0.83812 -0.76521 -0.74146 Alpha occ. eigenvalues -- -0.67593 -0.61848 -0.57875 -0.51567 -0.48802 Alpha occ. eigenvalues -- -0.44527 -0.43817 -0.42308 -0.40050 -0.39166 Alpha occ. eigenvalues -- -0.37512 -0.37180 -0.35999 -0.32117 -0.31173 Alpha occ. eigenvalues -- -0.30508 -0.24730 Alpha virt. eigenvalues -- 0.00164 0.01309 0.02023 0.02640 0.02757 Alpha virt. eigenvalues -- 0.04406 0.04973 0.05693 0.06013 0.06741 Alpha virt. eigenvalues -- 0.07483 0.08258 0.09139 0.10066 0.10442 Alpha virt. eigenvalues -- 0.10958 0.11116 0.12483 0.13452 0.14739 Alpha virt. eigenvalues -- 0.15658 0.15823 0.16164 0.16381 0.17684 Alpha virt. eigenvalues -- 0.18578 0.18793 0.19419 0.20018 0.20280 Alpha virt. eigenvalues -- 0.21262 0.21801 0.22603 0.22941 0.23410 Alpha virt. eigenvalues -- 0.24264 0.24963 0.25764 0.26150 0.27453 Alpha virt. eigenvalues -- 0.27896 0.29349 0.29572 0.30315 0.31638 Alpha virt. eigenvalues -- 0.34336 0.36390 0.39656 0.40944 0.41952 Alpha virt. eigenvalues -- 0.44506 0.45849 0.46829 0.49187 0.49731 Alpha virt. eigenvalues -- 0.50796 0.52059 0.53285 0.53817 0.54455 Alpha virt. eigenvalues -- 0.55696 0.57127 0.57819 0.59293 0.60173 Alpha virt. eigenvalues -- 0.61521 0.62904 0.63259 0.64075 0.64583 Alpha virt. eigenvalues -- 0.66358 0.67125 0.67852 0.69320 0.70869 Alpha virt. eigenvalues -- 0.70976 0.72215 0.72453 0.74517 0.75799 Alpha virt. eigenvalues -- 0.75992 0.77596 0.78742 0.80814 0.82299 Alpha virt. eigenvalues -- 0.82856 0.86580 0.86890 0.90260 0.91509 Alpha virt. eigenvalues -- 0.95147 0.98762 0.98889 1.01937 1.04401 Alpha virt. eigenvalues -- 1.06364 1.10014 1.12773 1.15068 1.16087 Alpha virt. eigenvalues -- 1.17256 1.18995 1.20924 1.24349 1.27201 Alpha virt. eigenvalues -- 1.27602 1.28349 1.28608 1.29850 1.31551 Alpha virt. eigenvalues -- 1.32288 1.35876 1.37654 1.39552 1.42250 Alpha virt. eigenvalues -- 1.44294 1.45749 1.47683 1.49197 1.51680 Alpha virt. eigenvalues -- 1.54428 1.56670 1.60061 1.66667 1.73141 Alpha virt. eigenvalues -- 1.73704 1.79543 1.80308 1.81664 1.84619 Alpha virt. eigenvalues -- 1.90789 1.95594 1.96828 1.99394 2.01065 Alpha virt. eigenvalues -- 2.02443 2.10785 2.13775 2.15811 2.18888 Alpha virt. eigenvalues -- 2.22847 2.23349 2.24834 2.27659 2.29153 Alpha virt. eigenvalues -- 2.32877 2.34145 2.37229 2.38051 2.39982 Alpha virt. eigenvalues -- 2.41390 2.43043 2.43728 2.46312 2.47913 Alpha virt. eigenvalues -- 2.51547 2.56207 2.59447 2.66114 2.68754 Alpha virt. eigenvalues -- 2.70226 2.71379 2.73273 2.77518 2.78744 Alpha virt. eigenvalues -- 2.80089 2.83694 2.85441 2.87913 2.91131 Alpha virt. eigenvalues -- 2.92868 2.97229 2.98374 3.01525 3.04348 Alpha virt. eigenvalues -- 3.10325 3.15115 3.19964 3.23726 3.27415 Alpha virt. eigenvalues -- 3.28716 3.30296 3.34115 3.36227 3.38145 Alpha virt. eigenvalues -- 3.39810 3.42015 3.43892 3.46390 3.47458 Alpha virt. eigenvalues -- 3.49419 3.51708 3.53636 3.55639 3.56368 Alpha virt. eigenvalues -- 3.57952 3.61688 3.63233 3.64655 3.65621 Alpha virt. eigenvalues -- 3.67141 3.68366 3.72746 3.73858 3.75583 Alpha virt. eigenvalues -- 3.76633 3.77398 3.79939 3.82738 3.87224 Alpha virt. eigenvalues -- 3.92168 3.93034 3.98091 4.01344 4.05303 Alpha virt. eigenvalues -- 4.22114 4.23490 4.25722 4.26977 4.29583 Alpha virt. eigenvalues -- 4.38688 4.41335 4.44517 4.54809 4.56969 Alpha virt. eigenvalues -- 4.61632 4.94652 23.75109 23.87765 23.95157 Alpha virt. eigenvalues -- 23.99951 24.01991 24.10926 24.27004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567454 0.152585 0.099679 -0.128456 0.113454 -0.027567 2 C 0.152585 5.007963 0.632526 -0.013719 -0.082104 0.037356 3 C 0.099679 0.632526 5.136354 0.129878 0.067393 -0.114859 4 C -0.128456 -0.013719 0.129878 5.378280 0.223326 -0.025067 5 C 0.113454 -0.082104 0.067393 0.223326 4.882167 0.135059 6 C -0.027567 0.037356 -0.114859 -0.025067 0.135059 5.389986 7 H -0.083110 0.024965 -0.007552 0.002637 -0.075849 0.479779 8 H -0.026528 0.018114 -0.006323 0.021740 -0.048415 0.404997 9 C -0.093316 0.008374 -0.051487 -0.018525 0.144316 0.037627 10 H -0.001902 0.000818 -0.004084 0.026615 -0.051130 -0.014205 11 H 0.000285 -0.000998 0.005981 -0.019892 -0.037201 0.024428 12 H -0.002473 0.001238 -0.005628 -0.015324 -0.023463 -0.025024 13 H -0.023102 0.020567 -0.014480 -0.038345 0.417889 -0.042712 14 H 0.004813 0.005171 -0.069737 0.453195 -0.052541 -0.015356 15 H -0.003628 0.011476 -0.043008 0.406228 -0.036944 0.020332 16 H 0.011874 -0.040780 0.407272 -0.050927 0.007567 -0.000614 17 H -0.060321 0.401134 -0.038874 0.012757 0.001616 0.017711 18 H 0.428325 -0.059439 0.014759 -0.001067 0.013576 -0.050415 19 H 0.431454 -0.049447 -0.013497 0.010861 -0.017993 -0.038660 7 8 9 10 11 12 1 C -0.083110 -0.026528 -0.093316 -0.001902 0.000285 -0.002473 2 C 0.024965 0.018114 0.008374 0.000818 -0.000998 0.001238 3 C -0.007552 -0.006323 -0.051487 -0.004084 0.005981 -0.005628 4 C 0.002637 0.021740 -0.018525 0.026615 -0.019892 -0.015324 5 C -0.075849 -0.048415 0.144316 -0.051130 -0.037201 -0.023463 6 C 0.479779 0.404997 0.037627 -0.014205 0.024428 -0.025024 7 H 0.590224 -0.040833 -0.002350 -0.000260 -0.000375 0.004420 8 H -0.040833 0.603952 -0.010803 0.004218 -0.000079 -0.000239 9 C -0.002350 -0.010803 5.348149 0.419669 0.401352 0.436235 10 H -0.000260 0.004218 0.419669 0.566229 -0.027171 -0.032696 11 H -0.000375 -0.000079 0.401352 -0.027171 0.570462 -0.032606 12 H 0.004420 -0.000239 0.436235 -0.032696 -0.032606 0.559332 13 H 0.008659 -0.007121 -0.023247 -0.007130 -0.007092 0.008463 14 H 0.001016 -0.000346 -0.004009 -0.000106 -0.000672 0.004383 15 H 0.000039 -0.000332 -0.008146 -0.000358 0.003687 -0.000357 16 H -0.000158 0.000105 -0.000407 0.000022 -0.000023 -0.000013 17 H -0.000183 -0.000354 0.000818 -0.000004 -0.000003 -0.000004 18 H -0.009288 -0.002325 -0.000436 -0.000013 0.000017 0.000016 19 H 0.008184 -0.009417 0.000023 0.000008 0.000003 0.000010 13 14 15 16 17 18 1 C -0.023102 0.004813 -0.003628 0.011874 -0.060321 0.428325 2 C 0.020567 0.005171 0.011476 -0.040780 0.401134 -0.059439 3 C -0.014480 -0.069737 -0.043008 0.407272 -0.038874 0.014759 4 C -0.038345 0.453195 0.406228 -0.050927 0.012757 -0.001067 5 C 0.417889 -0.052541 -0.036944 0.007567 0.001616 0.013576 6 C -0.042712 -0.015356 0.020332 -0.000614 0.017711 -0.050415 7 H 0.008659 0.001016 0.000039 -0.000158 -0.000183 -0.009288 8 H -0.007121 -0.000346 -0.000332 0.000105 -0.000354 -0.002325 9 C -0.023247 -0.004009 -0.008146 -0.000407 0.000818 -0.000436 10 H -0.007130 -0.000106 -0.000358 0.000022 -0.000004 -0.000013 11 H -0.007092 -0.000672 0.003687 -0.000023 -0.000003 0.000017 12 H 0.008463 0.004383 -0.000357 -0.000013 -0.000004 0.000016 13 H 0.644064 0.008781 -0.011454 -0.000135 -0.000224 0.000119 14 H 0.008781 0.596616 -0.045187 0.000933 -0.000363 0.000408 15 H -0.011454 -0.045187 0.600853 -0.005449 -0.000241 -0.000006 16 H -0.000135 0.000933 -0.005449 0.592409 -0.011393 -0.000284 17 H -0.000224 -0.000363 -0.000241 -0.011393 0.593142 -0.005146 18 H 0.000119 0.000408 -0.000006 -0.000284 -0.005146 0.600681 19 H 0.001236 -0.000428 0.000401 -0.000384 0.000918 -0.044015 19 1 C 0.431454 2 C -0.049447 3 C -0.013497 4 C 0.010861 5 C -0.017993 6 C -0.038660 7 H 0.008184 8 H -0.009417 9 C 0.000023 10 H 0.000008 11 H 0.000003 12 H 0.000010 13 H 0.001236 14 H -0.000428 15 H 0.000401 16 H -0.000384 17 H 0.000918 18 H -0.044015 19 H 0.599406 Mulliken charges: 1 1 C -0.359520 2 C -0.075800 3 C -0.124311 4 C -0.354195 5 C 0.419275 6 C -0.192796 7 H 0.100036 8 H 0.099990 9 C -0.583839 10 H 0.121479 11 H 0.119900 12 H 0.123729 13 H 0.065265 14 H 0.113428 15 H 0.112094 16 H 0.090384 17 H 0.089014 18 H 0.114532 19 H 0.121337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123652 2 C 0.013214 3 C -0.033928 4 C -0.128672 5 C 0.484540 6 C 0.007229 9 C -0.218731 APT charges: 1 1 C 0.116575 2 C -0.025707 3 C -0.017902 4 C 0.103978 5 C 0.138431 6 C 0.117527 7 H -0.056913 8 H -0.058890 9 C 0.106266 10 H -0.042808 11 H -0.043082 12 H -0.035682 13 H -0.085300 14 H -0.050667 15 H -0.050123 16 H -0.006686 17 H -0.002386 18 H -0.052636 19 H -0.053996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009944 2 C -0.028093 3 C -0.024588 4 C 0.003188 5 C 0.053131 6 C 0.001724 9 C -0.015306 Electronic spatial extent (au): = 811.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3318 Y= -0.2666 Z= -0.1098 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0071 YY= -44.2287 ZZ= -46.6122 XY= 0.8401 XZ= -0.1866 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3911 YY= 1.3873 ZZ= -0.9962 XY= 0.8401 XZ= -0.1866 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9618 YYY= 1.6831 ZZZ= 0.1624 XYY= -0.6114 XXY= -1.2223 XXZ= -0.9357 XZZ= 3.5392 YZZ= -1.7335 YYZ= -0.9510 XYZ= 0.0441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.6325 YYYY= -359.2080 ZZZZ= -100.6971 XXXY= 2.3461 XXXZ= -2.3407 YYYX= -3.5669 YYYZ= 0.0491 ZZZX= 1.5456 ZZZY= 1.2219 XXYY= -171.5263 XXZZ= -137.5431 YYZZ= -78.7613 XXYZ= -0.4793 YYXZ= -3.9716 ZZXY= 5.0105 N-N= 3.075663331844D+02 E-N=-1.249650817038D+03 KE= 2.727017620582D+02 Exact polarizability: 116.299 7.683 117.838 1.917 1.928 92.725 Approx polarizability: 116.620 11.622 127.390 2.153 2.956 103.951 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0008 0.0008 6.1744 7.9601 10.7829 Low frequencies --- 141.3527 198.7026 236.9523 Diagonal vibrational polarizability: 1.2124743 2.0769157 6.3154748 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 -- 141.3521 198.7019 236.9523 Red. masses -- 2.2018 1.7752 1.0717 Frc consts -- 0.0259 0.0413 0.0355 IR Inten -- 0.3319 0.2447 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.05 0.00 -0.14 -0.01 0.00 0.01 2 6 0.02 0.01 -0.16 0.01 -0.02 -0.03 -0.00 0.01 0.00 3 6 -0.00 0.01 -0.08 -0.00 -0.02 0.08 0.00 0.00 -0.01 4 6 -0.01 -0.02 0.20 0.00 0.01 -0.00 -0.00 -0.01 0.03 5 6 -0.03 0.02 0.05 -0.02 -0.02 0.05 0.00 0.00 -0.01 6 6 0.01 0.01 0.07 -0.04 0.05 0.15 0.01 -0.03 -0.05 7 1 0.03 0.02 0.07 -0.25 0.23 0.15 0.06 -0.11 -0.05 8 1 0.01 0.01 0.07 0.02 0.02 0.38 -0.01 -0.01 -0.14 9 6 0.01 -0.01 -0.15 0.01 -0.02 -0.09 0.00 0.02 0.01 10 1 -0.05 0.01 -0.28 -0.08 -0.12 0.05 -0.09 -0.22 0.50 11 1 -0.05 0.02 -0.17 -0.00 -0.15 -0.33 0.08 -0.27 -0.44 12 1 0.17 -0.08 -0.18 0.14 0.20 -0.12 0.01 0.59 -0.01 13 1 -0.16 0.10 0.06 -0.10 -0.10 0.07 0.02 0.03 -0.01 14 1 -0.15 -0.23 0.30 0.06 0.10 -0.05 -0.03 -0.07 0.05 15 1 0.13 0.08 0.40 -0.06 -0.03 -0.10 0.03 0.02 0.09 16 1 -0.01 0.02 -0.25 -0.01 -0.03 0.21 0.01 0.01 -0.03 17 1 0.03 0.01 -0.39 0.00 -0.03 0.01 -0.00 0.01 -0.02 18 1 -0.02 0.10 0.18 -0.05 -0.12 -0.37 0.00 0.03 0.06 19 1 -0.01 -0.17 0.14 0.30 0.16 -0.23 -0.07 -0.02 0.03 4 5 6 A A A Frequencies -- 308.5669 396.0535 418.6263 Red. masses -- 2.3360 2.2149 1.8739 Frc consts -- 0.1310 0.2047 0.1935 IR Inten -- 0.0240 0.3998 1.7553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.02 -0.03 -0.04 0.04 0.02 -0.03 0.01 2 6 0.00 0.06 -0.00 0.05 -0.01 -0.19 0.08 0.01 -0.05 3 6 0.06 0.02 0.00 0.05 -0.05 0.21 -0.00 0.05 0.03 4 6 0.04 -0.12 -0.01 0.05 0.00 -0.02 -0.02 0.12 -0.03 5 6 -0.00 -0.14 0.03 -0.02 0.00 -0.09 -0.06 0.02 0.16 6 6 -0.05 -0.12 0.04 -0.02 0.05 -0.01 0.02 -0.14 -0.00 7 1 -0.08 -0.15 0.04 -0.03 0.20 -0.02 0.10 -0.49 0.02 8 1 -0.13 -0.16 0.02 0.01 0.02 0.12 0.03 -0.03 -0.35 9 6 0.02 0.22 -0.02 -0.06 0.03 0.03 -0.03 -0.02 -0.02 10 1 0.33 0.40 -0.07 0.02 0.03 0.11 -0.13 -0.02 -0.13 11 1 -0.31 0.42 -0.03 -0.03 0.03 0.07 -0.08 -0.03 -0.10 12 1 0.05 0.28 -0.03 -0.19 0.07 0.04 0.16 -0.04 -0.05 13 1 -0.01 -0.18 0.04 -0.01 0.00 -0.09 -0.10 0.01 0.16 14 1 0.07 -0.12 -0.02 0.28 0.07 -0.12 0.09 0.48 -0.15 15 1 0.12 -0.17 -0.02 -0.14 -0.02 -0.16 -0.10 -0.09 -0.35 16 1 0.14 0.06 0.02 0.04 -0.06 0.37 -0.07 0.02 0.00 17 1 0.00 0.12 0.00 0.06 0.05 -0.32 0.08 -0.01 -0.13 18 1 -0.14 0.04 -0.08 -0.02 0.21 0.33 -0.06 0.04 0.01 19 1 -0.05 0.07 -0.04 -0.15 -0.39 0.19 -0.00 -0.04 0.01 7 8 9 A A A Frequencies -- 447.5438 513.0871 660.9863 Red. masses -- 3.2557 4.1360 1.2232 Frc consts -- 0.3842 0.6415 0.3149 IR Inten -- 0.1212 0.3976 60.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.01 0.20 0.19 0.05 0.01 -0.03 -0.04 2 6 -0.19 0.01 -0.07 -0.07 0.11 -0.10 0.05 0.02 -0.05 3 6 -0.10 -0.07 0.06 -0.18 0.14 0.10 -0.02 0.07 -0.05 4 6 -0.05 -0.02 -0.02 -0.15 -0.15 -0.03 -0.04 0.02 -0.03 5 6 0.17 0.01 0.09 0.00 -0.13 -0.08 -0.00 -0.01 0.02 6 6 -0.04 0.04 -0.03 0.19 -0.07 0.05 0.00 -0.03 0.00 7 1 -0.06 -0.06 -0.02 0.39 -0.12 0.04 -0.09 0.02 0.01 8 1 -0.15 -0.01 -0.07 0.01 -0.12 -0.09 0.06 -0.03 0.08 9 6 0.29 -0.02 -0.02 -0.02 -0.05 0.01 0.02 -0.00 0.00 10 1 0.20 -0.01 -0.14 0.00 -0.06 0.07 -0.01 -0.01 -0.03 11 1 0.22 -0.03 -0.12 0.04 -0.06 0.08 0.01 -0.01 -0.02 12 1 0.51 -0.04 -0.05 -0.16 -0.08 0.03 0.08 -0.02 -0.01 13 1 0.26 0.01 0.08 -0.01 -0.22 -0.07 0.03 -0.04 0.02 14 1 -0.03 0.20 -0.09 -0.03 -0.20 -0.06 -0.22 -0.13 0.07 15 1 -0.23 -0.05 -0.16 -0.14 -0.15 -0.02 0.15 0.07 0.15 16 1 -0.03 -0.03 0.13 -0.07 0.19 0.17 -0.07 0.01 0.57 17 1 -0.18 0.02 -0.10 -0.07 -0.14 -0.24 0.01 -0.05 0.59 18 1 -0.02 0.11 0.17 0.11 0.18 -0.04 -0.01 0.18 0.18 19 1 -0.21 -0.11 0.08 0.32 0.17 0.04 -0.10 -0.27 0.07 10 11 12 A A A Frequencies -- 734.0925 794.7508 871.3719 Red. masses -- 2.5953 1.7588 2.6073 Frc consts -- 0.8240 0.6545 1.1664 IR Inten -- 6.9530 2.7751 6.3211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 -0.08 -0.05 0.06 0.06 0.17 0.05 2 6 0.12 0.01 0.07 -0.05 0.00 -0.06 0.20 -0.12 0.00 3 6 -0.11 0.18 0.06 0.00 -0.02 0.01 -0.01 -0.06 0.02 4 6 -0.06 0.11 0.03 0.05 0.10 -0.03 -0.06 0.03 -0.05 5 6 0.02 -0.05 -0.10 0.01 0.05 -0.10 -0.02 -0.04 -0.02 6 6 -0.04 -0.13 -0.02 -0.00 -0.07 0.12 -0.18 0.07 -0.01 7 1 -0.25 0.26 -0.03 0.29 -0.30 0.12 -0.04 -0.20 0.00 8 1 0.05 -0.21 0.42 -0.08 -0.01 -0.23 -0.43 0.03 -0.30 9 6 0.12 -0.01 0.00 0.06 0.01 -0.02 0.05 -0.03 0.02 10 1 0.21 0.00 0.08 0.11 -0.02 0.11 0.17 0.05 -0.02 11 1 0.14 0.00 0.06 0.22 -0.00 0.15 -0.12 0.05 -0.04 12 1 -0.00 0.02 0.02 -0.20 -0.02 0.03 0.13 0.05 -0.00 13 1 0.06 -0.00 -0.11 -0.11 -0.08 -0.07 0.06 -0.17 -0.02 14 1 0.05 -0.00 0.01 -0.02 -0.15 0.05 -0.12 -0.22 0.03 15 1 -0.05 0.13 0.06 0.05 0.27 0.19 -0.02 0.19 0.17 16 1 -0.26 0.12 -0.35 -0.04 -0.06 0.22 -0.25 -0.20 0.02 17 1 0.13 -0.07 -0.33 -0.06 0.09 0.07 0.20 -0.28 -0.10 18 1 -0.10 -0.06 -0.01 -0.30 -0.18 -0.28 -0.03 0.19 0.00 19 1 -0.19 -0.02 -0.04 0.31 0.13 -0.05 0.06 0.19 0.04 13 14 15 A A A Frequencies -- 893.2927 906.3478 956.1359 Red. masses -- 1.9211 1.8546 1.6531 Frc consts -- 0.9032 0.8976 0.8904 IR Inten -- 6.9048 5.3204 2.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.03 -0.09 -0.01 -0.03 -0.09 0.12 2 6 -0.08 -0.04 -0.02 -0.08 -0.00 0.00 0.06 0.02 -0.05 3 6 -0.06 -0.02 -0.06 -0.09 0.08 0.05 0.01 0.06 -0.04 4 6 0.11 0.12 0.13 0.13 0.06 -0.07 -0.05 -0.06 0.06 5 6 0.02 -0.10 -0.02 0.00 -0.06 0.04 -0.03 -0.02 -0.02 6 6 -0.01 -0.01 -0.03 -0.01 0.09 -0.02 -0.03 0.07 -0.07 7 1 -0.01 0.09 -0.04 0.04 -0.11 -0.01 0.27 0.25 -0.10 8 1 -0.16 -0.12 0.08 0.09 0.19 -0.20 -0.04 0.05 -0.03 9 6 -0.00 -0.06 -0.04 -0.04 -0.04 0.04 0.02 -0.04 0.04 10 1 0.44 0.07 0.19 0.10 0.09 -0.11 0.14 0.06 -0.06 11 1 -0.20 0.13 0.08 -0.39 0.07 -0.16 -0.24 0.04 -0.12 12 1 -0.31 0.15 -0.00 0.24 0.08 -0.01 0.24 0.08 0.00 13 1 -0.20 0.13 -0.02 0.18 -0.25 0.04 0.14 0.23 -0.06 14 1 0.14 0.40 0.04 0.14 -0.33 0.02 -0.01 0.19 -0.02 15 1 0.07 -0.08 -0.15 0.34 0.16 0.18 -0.06 -0.21 -0.16 16 1 -0.17 -0.08 0.08 -0.13 0.07 -0.06 0.02 0.05 0.26 17 1 -0.10 -0.18 0.24 -0.08 -0.06 -0.17 0.05 0.08 0.11 18 1 0.12 0.07 0.06 0.18 -0.18 0.04 -0.15 -0.32 -0.25 19 1 0.03 -0.02 0.04 0.08 -0.13 0.00 0.35 0.20 -0.04 16 17 18 A A A Frequencies -- 966.6217 997.0282 1001.1093 Red. masses -- 1.7259 1.6215 1.2577 Frc consts -- 0.9501 0.9497 0.7427 IR Inten -- 0.0872 10.1621 1.6651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 -0.02 -0.01 -0.04 0.01 -0.00 0.02 2 6 -0.03 -0.02 -0.01 -0.00 0.04 0.06 -0.01 -0.02 0.08 3 6 0.02 -0.07 -0.01 0.09 -0.05 -0.02 -0.03 0.03 -0.09 4 6 0.02 0.09 -0.02 -0.12 0.07 -0.02 0.05 -0.02 -0.00 5 6 0.09 -0.00 -0.02 -0.01 -0.06 0.01 -0.01 0.02 0.01 6 6 0.05 -0.12 -0.02 0.07 0.03 0.01 -0.02 -0.00 -0.01 7 1 0.03 0.25 -0.05 0.06 -0.01 0.01 -0.07 -0.01 -0.00 8 1 -0.05 -0.27 0.32 0.18 0.09 -0.02 -0.04 -0.02 0.01 9 6 -0.11 0.01 0.04 0.01 -0.09 -0.01 0.01 0.03 -0.01 10 1 -0.28 0.02 -0.21 0.41 0.08 0.08 -0.10 -0.04 0.02 11 1 -0.25 -0.04 -0.20 -0.31 0.11 -0.01 0.17 -0.03 0.05 12 1 0.27 -0.02 -0.03 -0.08 0.14 -0.01 -0.07 -0.05 0.00 13 1 0.43 0.08 -0.06 -0.08 -0.13 0.02 -0.07 0.04 0.02 14 1 -0.08 -0.01 0.04 -0.34 0.06 0.06 0.02 0.02 -0.01 15 1 -0.00 0.21 0.11 -0.24 0.23 0.12 0.18 -0.12 -0.06 16 1 -0.06 -0.12 0.15 0.15 -0.04 0.21 -0.04 -0.02 0.66 17 1 -0.02 -0.01 -0.11 0.03 0.32 -0.34 0.02 -0.09 -0.63 18 1 -0.14 0.04 -0.09 0.06 0.01 0.05 0.07 -0.06 0.01 19 1 -0.03 0.21 -0.01 -0.11 -0.04 -0.02 -0.06 0.06 -0.00 19 20 21 A A A Frequencies -- 1046.0811 1094.3926 1115.6754 Red. masses -- 1.8560 2.5250 1.9362 Frc consts -- 1.1967 1.7818 1.4199 IR Inten -- 7.7118 1.5750 0.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.04 -0.04 -0.07 -0.06 0.02 0.02 -0.10 2 6 -0.09 0.06 -0.01 0.06 0.00 0.05 -0.03 0.00 0.07 3 6 0.07 -0.00 0.01 -0.03 0.07 -0.04 0.02 -0.02 -0.08 4 6 -0.03 0.04 -0.02 -0.04 -0.04 0.08 0.00 0.02 0.09 5 6 -0.01 0.01 -0.02 0.26 -0.02 -0.03 -0.11 -0.02 -0.13 6 6 -0.14 -0.07 -0.03 -0.05 0.07 0.08 0.00 -0.01 0.08 7 1 -0.21 -0.05 -0.03 0.12 -0.27 0.09 0.27 -0.03 0.05 8 1 -0.37 -0.21 0.05 -0.37 -0.01 -0.22 -0.05 0.02 -0.12 9 6 0.01 0.02 0.01 -0.13 0.01 -0.07 0.04 0.01 0.11 10 1 -0.06 -0.01 -0.02 -0.17 -0.02 -0.01 -0.11 0.05 -0.18 11 1 0.08 -0.02 -0.00 -0.08 0.01 -0.00 -0.05 -0.08 -0.17 12 1 0.06 -0.03 0.00 -0.31 -0.02 -0.04 0.50 -0.04 0.03 13 1 0.03 0.08 -0.03 0.42 -0.12 -0.04 0.03 -0.08 -0.14 14 1 -0.15 0.04 0.02 0.03 0.21 -0.01 0.39 0.03 -0.04 15 1 -0.14 0.16 0.08 -0.31 -0.00 -0.05 -0.24 -0.00 -0.08 16 1 0.32 0.13 -0.01 -0.03 0.07 0.03 -0.05 -0.06 0.03 17 1 -0.08 0.16 -0.01 0.06 0.08 -0.02 -0.02 0.07 -0.05 18 1 0.46 -0.22 0.11 0.01 -0.00 0.05 -0.08 0.28 0.10 19 1 0.35 -0.20 0.08 0.12 -0.29 0.01 0.10 -0.35 0.04 22 23 24 A A A Frequencies -- 1136.8074 1165.4685 1220.3383 Red. masses -- 1.5460 1.1466 1.2424 Frc consts -- 1.1772 0.9176 1.0901 IR Inten -- 2.9636 7.5736 0.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 -0.02 0.01 -0.06 0.02 0.01 0.00 2 6 -0.02 -0.01 0.03 0.00 -0.01 0.04 0.02 0.02 -0.01 3 6 -0.02 0.02 -0.00 -0.01 -0.01 0.05 -0.03 -0.01 -0.02 4 6 0.04 -0.07 -0.04 0.00 -0.00 -0.05 -0.01 -0.05 -0.01 5 6 0.02 0.15 -0.01 -0.01 -0.00 0.02 0.01 0.10 -0.01 6 6 -0.05 -0.06 0.04 0.01 0.00 0.01 0.01 -0.04 0.03 7 1 -0.06 -0.08 0.05 0.35 0.16 -0.03 -0.20 -0.15 0.06 8 1 0.15 0.06 -0.00 -0.26 -0.13 0.02 -0.06 -0.07 0.04 9 6 -0.01 -0.08 0.00 0.01 -0.00 -0.01 -0.00 -0.05 0.00 10 1 0.29 0.08 0.01 0.01 -0.01 0.02 0.16 0.04 -0.00 11 1 -0.31 0.09 -0.03 0.01 0.00 0.01 -0.16 0.05 -0.00 12 1 -0.00 0.18 -0.01 -0.02 0.01 -0.00 -0.00 0.11 -0.01 13 1 0.06 0.39 -0.04 -0.03 0.36 -0.01 0.02 0.23 -0.01 14 1 -0.01 -0.04 -0.03 -0.36 0.07 0.05 0.28 -0.21 -0.07 15 1 -0.14 0.05 0.01 0.42 -0.17 -0.02 0.02 -0.09 -0.05 16 1 0.34 0.21 -0.00 -0.13 -0.07 -0.14 -0.45 -0.25 0.02 17 1 -0.03 -0.41 -0.07 0.02 0.16 -0.12 0.04 0.55 0.05 18 1 -0.30 0.26 -0.02 -0.10 0.15 0.03 0.23 -0.11 0.05 19 1 0.02 -0.08 0.02 0.26 -0.31 0.05 -0.05 0.05 0.00 25 26 27 A A A Frequencies -- 1251.7245 1280.2231 1325.9367 Red. masses -- 1.2936 1.2658 1.3020 Frc consts -- 1.1942 1.2223 1.3486 IR Inten -- 1.1249 2.7897 2.2767 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.06 -0.00 0.03 0.02 0.00 -0.02 2 6 -0.02 0.02 0.04 -0.02 0.03 -0.00 -0.02 -0.01 -0.01 3 6 -0.00 -0.02 -0.03 -0.00 -0.02 0.03 0.04 -0.02 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.09 0.05 0.03 5 6 -0.00 -0.02 0.08 0.02 -0.02 -0.10 -0.07 0.02 0.02 6 6 -0.04 -0.02 -0.09 -0.06 -0.01 0.02 -0.03 -0.01 0.04 7 1 -0.07 0.16 -0.10 -0.31 -0.20 0.05 0.17 0.02 0.03 8 1 0.30 0.13 0.03 0.43 0.28 -0.11 0.05 0.05 -0.03 9 6 0.01 0.01 -0.05 -0.01 0.01 0.02 0.01 -0.01 -0.06 10 1 0.00 -0.05 0.09 -0.05 0.03 -0.07 0.13 -0.02 0.11 11 1 0.09 0.03 0.09 0.01 -0.05 -0.07 0.09 0.03 0.11 12 1 -0.17 -0.03 -0.02 0.05 -0.02 0.01 -0.12 0.03 -0.04 13 1 0.16 -0.16 0.07 0.14 -0.05 -0.11 0.74 -0.05 -0.07 14 1 0.24 -0.15 -0.04 -0.43 0.33 0.09 0.21 -0.10 -0.03 15 1 -0.17 0.10 0.03 0.25 -0.19 -0.07 0.35 -0.23 -0.08 16 1 -0.18 -0.12 -0.00 -0.17 -0.11 -0.05 0.15 0.04 0.00 17 1 -0.00 0.18 -0.03 -0.01 0.15 -0.02 -0.02 -0.07 0.01 18 1 -0.38 0.26 -0.06 -0.12 0.11 -0.00 0.09 -0.02 0.03 19 1 0.48 -0.23 0.09 -0.00 0.07 0.01 -0.18 0.07 -0.02 28 29 30 A A A Frequencies -- 1332.6355 1366.9475 1371.0604 Red. masses -- 1.3365 1.4522 1.4770 Frc consts -- 1.3984 1.5987 1.6358 IR Inten -- 0.1148 1.6451 5.0399 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.15 -0.10 0.00 0.04 -0.05 0.01 2 6 0.01 0.03 -0.01 -0.03 0.02 -0.00 -0.02 0.01 0.00 3 6 -0.01 0.01 -0.00 -0.02 -0.03 -0.00 0.02 -0.01 -0.01 4 6 0.07 -0.04 -0.03 -0.00 0.00 0.00 -0.07 0.06 -0.02 5 6 -0.02 -0.07 0.03 0.03 0.04 0.02 0.03 -0.14 0.00 6 6 -0.10 -0.04 0.05 -0.05 0.02 -0.01 0.03 0.07 0.01 7 1 0.49 0.18 -0.01 0.32 0.16 -0.05 -0.22 -0.26 0.06 8 1 0.28 0.19 -0.05 -0.26 -0.09 -0.00 -0.02 0.05 -0.02 9 6 0.00 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.04 0.01 10 1 -0.04 -0.03 0.07 -0.02 -0.00 -0.02 -0.08 -0.03 0.05 11 1 0.08 -0.00 0.03 -0.03 0.02 0.02 0.01 -0.04 -0.09 12 1 -0.03 -0.07 -0.01 0.01 0.04 0.00 -0.02 -0.17 0.02 13 1 0.12 0.36 -0.01 -0.20 -0.28 0.07 -0.09 0.72 -0.05 14 1 -0.12 0.03 0.02 0.01 0.01 -0.00 0.25 -0.26 -0.04 15 1 -0.37 0.23 0.07 0.07 -0.04 -0.00 0.05 0.01 -0.02 16 1 -0.21 -0.10 0.01 0.02 -0.00 -0.00 0.07 0.01 0.02 17 1 0.01 0.01 0.02 -0.02 0.29 0.03 -0.03 -0.00 -0.00 18 1 0.24 -0.09 0.06 -0.40 0.28 -0.07 -0.24 0.16 -0.01 19 1 -0.26 0.12 -0.04 -0.47 0.26 -0.08 -0.09 0.12 -0.04 31 32 33 A A A Frequencies -- 1393.5230 1405.1118 1421.2699 Red. masses -- 1.6544 1.2593 1.4892 Frc consts -- 1.8929 1.4649 1.7723 IR Inten -- 2.4163 2.6210 0.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 -0.00 0.01 -0.01 0.06 0.00 2 6 0.01 -0.02 0.00 0.01 -0.02 -0.00 0.05 -0.13 -0.01 3 6 -0.05 0.00 -0.00 -0.04 -0.00 -0.00 -0.13 -0.01 -0.01 4 6 0.12 -0.04 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.00 5 6 -0.15 -0.01 0.01 -0.02 -0.01 0.01 0.02 -0.02 -0.01 6 6 0.10 0.05 0.00 0.03 0.02 -0.00 -0.03 -0.04 0.01 7 1 -0.28 -0.14 0.04 -0.11 -0.03 0.01 0.04 0.09 -0.01 8 1 -0.34 -0.17 -0.00 -0.08 -0.03 -0.02 0.22 0.11 -0.06 9 6 0.07 0.00 -0.02 -0.13 0.01 -0.03 0.02 0.01 0.01 10 1 -0.15 -0.12 0.02 0.45 0.18 0.22 -0.10 -0.03 -0.04 11 1 -0.12 0.11 -0.02 0.46 -0.19 0.23 -0.08 0.01 -0.09 12 1 -0.24 -0.02 0.03 0.52 -0.04 -0.12 -0.11 -0.05 0.03 13 1 0.51 0.05 -0.06 0.09 0.05 -0.01 -0.06 0.06 -0.01 14 1 -0.28 0.12 0.08 -0.08 0.01 0.03 0.09 0.01 -0.01 15 1 -0.32 0.16 0.00 -0.10 0.05 -0.01 0.10 0.01 0.03 16 1 0.02 0.05 -0.00 0.10 0.07 0.01 0.55 0.35 0.04 17 1 0.02 0.18 0.01 0.02 0.16 0.01 0.08 0.61 0.04 18 1 -0.16 0.12 0.01 -0.06 0.05 0.00 0.09 -0.01 0.01 19 1 -0.03 0.09 -0.03 0.01 0.03 -0.01 0.03 -0.01 0.03 34 35 36 A A A Frequencies -- 1467.9436 1471.4255 1486.9961 Red. masses -- 1.0973 1.0788 1.0860 Frc consts -- 1.3931 1.3762 1.4148 IR Inten -- 0.8655 12.5296 1.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.05 -0.02 0.01 0.02 0.01 2 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 3 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 4 6 -0.03 -0.06 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 6 6 0.02 -0.01 0.02 -0.00 0.00 -0.01 -0.02 0.05 -0.04 7 1 -0.15 0.19 0.00 0.06 -0.08 -0.00 0.21 -0.45 0.00 8 1 -0.08 0.03 -0.23 0.01 -0.02 0.10 0.10 -0.06 0.48 9 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 10 1 0.04 -0.00 0.07 0.02 0.02 -0.04 -0.02 0.13 -0.36 11 1 -0.01 -0.02 -0.05 0.03 -0.02 -0.00 0.22 -0.09 0.11 12 1 0.00 -0.10 0.00 -0.01 0.03 0.00 -0.10 0.37 0.00 13 1 0.03 0.06 -0.01 0.00 -0.01 -0.00 0.05 0.04 -0.00 14 1 0.24 0.46 -0.22 0.16 0.30 -0.14 0.05 0.13 -0.05 15 1 0.20 0.26 0.48 0.15 0.15 0.30 0.03 0.09 0.13 16 1 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 17 1 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.05 0.01 18 1 -0.10 -0.15 -0.26 0.13 0.31 0.49 -0.06 -0.09 -0.17 19 1 -0.19 -0.22 0.12 0.32 0.44 -0.23 -0.10 -0.15 0.08 37 38 39 A A A Frequencies -- 1488.1895 1489.4561 1700.2479 Red. masses -- 1.0455 1.0680 6.0512 Frc consts -- 1.3643 1.3959 10.3066 IR Inten -- 11.7428 10.5505 11.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.05 -0.00 2 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.20 0.43 0.04 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.30 -0.37 -0.04 4 6 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.04 0.00 5 6 0.01 -0.02 -0.02 0.00 -0.04 0.01 -0.01 -0.01 -0.00 6 6 -0.00 0.01 -0.00 0.02 -0.02 0.03 0.01 0.01 0.00 7 1 -0.00 -0.08 0.00 -0.19 0.35 0.00 -0.02 0.00 0.01 8 1 0.05 0.01 0.05 -0.07 0.07 -0.41 -0.07 -0.02 -0.03 9 6 0.01 -0.02 -0.04 -0.00 -0.04 0.01 0.00 0.00 0.00 10 1 -0.35 -0.31 0.26 -0.11 0.11 -0.45 -0.02 -0.01 -0.01 11 1 -0.17 0.40 0.54 0.23 -0.05 0.23 0.00 0.00 0.00 12 1 0.37 0.24 -0.09 -0.09 0.54 -0.00 0.00 0.01 0.00 13 1 -0.06 0.03 -0.02 0.00 0.09 0.00 0.01 0.02 -0.01 14 1 0.02 0.06 -0.02 0.00 -0.07 0.02 0.17 0.06 -0.05 15 1 0.04 0.02 0.04 -0.04 -0.00 -0.04 0.25 0.00 0.08 16 1 0.02 0.01 0.00 0.00 0.00 0.00 0.40 -0.05 0.02 17 1 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.22 -0.34 -0.02 18 1 -0.00 -0.01 -0.01 0.00 0.04 0.06 0.10 -0.22 -0.09 19 1 0.00 -0.01 0.01 0.02 0.06 -0.03 0.02 -0.18 0.05 40 41 42 A A A Frequencies -- 2972.6385 2982.9687 2986.5041 Red. masses -- 1.0748 1.0749 1.0717 Frc consts -- 5.5958 5.6352 5.6316 IR Inten -- 17.6958 58.9531 29.4973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.06 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.02 -0.02 -0.06 -0.02 -0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.04 -0.01 -0.00 -0.06 0.00 0.00 0.01 6 6 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 0.01 0.01 7 1 0.01 0.01 0.09 -0.02 -0.03 -0.37 -0.01 -0.01 -0.12 8 1 -0.01 0.02 0.01 -0.02 0.05 0.02 0.03 -0.06 -0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 -0.01 0.04 0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 11 1 -0.02 -0.04 0.02 0.01 0.02 -0.01 0.01 0.01 -0.01 12 1 0.00 0.00 0.02 -0.01 -0.00 -0.08 0.01 0.00 0.04 13 1 -0.06 -0.04 -0.53 0.08 0.05 0.71 -0.02 -0.01 -0.16 14 1 0.25 0.18 0.77 0.14 0.10 0.45 -0.03 -0.02 -0.09 15 1 0.03 0.07 -0.08 0.08 0.19 -0.16 -0.02 -0.04 0.03 16 1 0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 17 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 18 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.10 0.12 -0.14 19 1 -0.00 0.00 0.00 0.01 0.05 0.14 0.07 0.34 0.88 43 44 45 A A A Frequencies -- 3000.5347 3010.4556 3021.3099 Red. masses -- 1.0641 1.0374 1.0902 Frc consts -- 5.6443 5.5392 5.8631 IR Inten -- 66.4532 79.2037 67.6693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 0.06 5 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.02 6 6 -0.02 0.02 -0.05 -0.00 0.00 -0.01 0.00 -0.01 -0.00 7 1 0.04 0.07 0.76 0.01 0.01 0.16 0.00 -0.00 -0.01 8 1 0.17 -0.34 -0.12 0.03 -0.05 -0.02 -0.04 0.08 0.02 9 6 0.01 0.00 0.01 -0.05 -0.00 -0.02 -0.00 -0.00 -0.01 10 1 -0.04 0.08 0.03 0.20 -0.43 -0.18 0.00 0.00 -0.00 11 1 -0.04 -0.08 0.04 0.24 0.42 -0.23 0.00 -0.00 -0.00 12 1 -0.02 -0.01 -0.18 0.08 0.03 0.62 0.01 0.00 0.08 13 1 0.03 0.02 0.29 0.01 0.01 0.08 -0.02 -0.01 -0.18 14 1 0.03 0.02 0.09 0.02 0.02 0.07 -0.08 -0.07 -0.20 15 1 0.04 0.10 -0.08 -0.00 -0.01 0.01 0.31 0.70 -0.55 16 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.13 0.17 -0.16 0.05 0.07 -0.06 0.01 0.01 -0.01 19 1 0.01 0.03 0.09 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 3027.3333 3045.0404 3066.9295 Red. masses -- 1.0877 1.0993 1.1009 Frc consts -- 5.8730 6.0055 6.1009 IR Inten -- 69.9348 79.8130 85.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.06 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 6 6 0.01 -0.01 0.01 0.03 -0.07 -0.05 0.00 -0.00 -0.00 7 1 -0.01 -0.02 -0.20 0.03 0.02 0.40 0.00 0.00 0.04 8 1 -0.09 0.17 0.05 -0.39 0.76 0.22 -0.03 0.06 0.02 9 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.02 -0.09 10 1 -0.01 0.03 0.01 0.02 -0.05 -0.02 -0.12 0.26 0.08 11 1 -0.02 -0.03 0.02 0.01 0.02 -0.01 -0.28 -0.47 0.24 12 1 -0.01 -0.00 -0.04 -0.01 -0.00 -0.09 0.11 0.04 0.71 13 1 -0.00 -0.00 -0.02 0.01 0.01 0.11 0.01 0.01 0.13 14 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 15 1 -0.01 -0.03 0.03 -0.02 -0.04 0.03 -0.01 -0.03 0.02 16 1 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 17 1 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 0.48 0.58 -0.55 -0.03 -0.04 0.04 -0.00 -0.00 0.00 19 1 -0.03 -0.09 -0.19 0.01 0.06 0.14 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3073.5468 3120.6173 3143.0281 Red. masses -- 1.1017 1.0840 1.0958 Frc consts -- 6.1318 6.2194 6.3782 IR Inten -- 62.7930 17.9424 67.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.06 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.03 -0.05 -0.00 -0.02 0.06 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 8 1 -0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 9 6 0.00 -0.09 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.34 0.67 0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.28 0.44 -0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.02 -0.01 0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 15 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 -0.03 0.02 16 1 -0.00 0.00 0.00 -0.34 0.64 0.04 0.32 -0.60 -0.04 17 1 0.00 0.00 0.00 0.68 -0.03 0.03 0.72 -0.03 0.03 18 1 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.02 0.03 -0.02 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 401.551347 784.159419 1104.044604 X 0.999917 0.012638 0.002685 Y -0.012643 0.999918 0.001931 Z -0.002661 -0.001965 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21570 0.11045 0.07845 Rotational constants (GHZ): 4.49442 2.30150 1.63466 Zero-point vibrational energy 454132.2 (Joules/Mol) 108.54021 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 203.37 285.89 340.92 443.96 569.83 (Kelvin) 602.31 643.92 738.22 951.01 1056.20 1143.47 1253.71 1285.25 1304.03 1375.67 1390.75 1434.50 1440.37 1505.08 1574.59 1605.21 1635.61 1676.85 1755.79 1800.95 1841.96 1907.73 1917.37 1966.73 1972.65 2004.97 2021.64 2044.89 2112.04 2117.05 2139.46 2141.17 2143.00 2446.28 4276.96 4291.83 4296.91 4317.10 4331.37 4346.99 4355.66 4381.13 4412.63 4422.15 4489.87 4522.12 Zero-point correction= 0.172970 (Hartree/Particle) Thermal correction to Energy= 0.179909 Thermal correction to Enthalpy= 0.180854 Thermal correction to Gibbs Free Energy= 0.142528 Sum of electronic and zero-point Energies= -273.873789 Sum of electronic and thermal Energies= -273.866849 Sum of electronic and thermal Enthalpies= -273.865905 Sum of electronic and thermal Free Energies= -273.904231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.895 27.260 80.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.344 Vibrational 111.117 21.299 13.721 Vibration 1 0.615 1.912 2.785 Vibration 2 0.637 1.842 2.145 Vibration 3 0.656 1.784 1.826 Vibration 4 0.698 1.657 1.370 Vibration 5 0.763 1.479 0.977 Vibration 6 0.781 1.430 0.897 Vibration 7 0.807 1.366 0.803 Vibration 8 0.868 1.221 0.626 Q Log10(Q) Ln(Q) Total Bot 0.276617D-65 -65.558121 -150.953153 Total V=0 0.100557D+15 14.002411 32.241742 Vib (Bot) 0.353972D-78 -78.451031 -180.640174 Vib (Bot) 1 0.143798D+01 0.157752 0.363237 Vib (Bot) 2 0.100398D+01 0.001727 0.003977 Vib (Bot) 3 0.828654D+00 -0.081627 -0.187953 Vib (Bot) 4 0.613318D+00 -0.212314 -0.488872 Vib (Bot) 5 0.451327D+00 -0.345509 -0.795564 Vib (Bot) 6 0.419881D+00 -0.376874 -0.867784 Vib (Bot) 7 0.383936D+00 -0.415741 -0.957278 Vib (Bot) 8 0.316582D+00 -0.499513 -1.150172 Vib (V=0) 0.128677D+02 1.109502 2.554722 Vib (V=0) 1 0.202242D+01 0.305872 0.704297 Vib (V=0) 2 0.162160D+01 0.209944 0.483413 Vib (V=0) 3 0.146782D+01 0.166671 0.383775 Vib (V=0) 4 0.129130D+01 0.111028 0.255651 Vib (V=0) 5 0.117357D+01 0.069509 0.160050 Vib (V=0) 6 0.115292D+01 0.061798 0.142295 Vib (V=0) 7 0.113040D+01 0.053233 0.122574 Vib (V=0) 8 0.109180D+01 0.038142 0.087825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.211063D+06 5.324412 12.259911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009421 0.000016800 -0.000010455 2 6 -0.000001168 -0.000007399 -0.000011914 3 6 0.000000100 -0.000001085 0.000023024 4 6 0.000030100 -0.000001279 -0.000010120 5 6 -0.000001263 -0.000018194 0.000014220 6 6 0.000004872 0.000015214 -0.000008970 7 1 0.000002426 -0.000003707 0.000003287 8 1 -0.000003549 -0.000008331 -0.000003313 9 6 0.000003369 0.000000206 0.000003232 10 1 0.000004740 0.000002744 -0.000004967 11 1 0.000009086 0.000004183 -0.000001443 12 1 0.000001988 -0.000002007 0.000000288 13 1 -0.000000161 0.000001255 0.000003296 14 1 -0.000012031 0.000003023 -0.000010128 15 1 -0.000003748 0.000004361 0.000003022 16 1 -0.000013781 0.000003795 0.000001676 17 1 -0.000005596 0.000008938 0.000000987 18 1 -0.000002114 -0.000013994 0.000000238 19 1 -0.000003849 -0.000004527 0.000008039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030100 RMS 0.000008717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024605 RMS 0.000005260 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 --- 0.00232 0.00258 0.00433 0.00928 0.01337 Eigenvalues --- 0.01744 0.02788 0.03111 0.03835 0.03895 Eigenvalues --- 0.04047 0.04242 0.04360 0.04456 0.04519 Eigenvalues --- 0.04593 0.05555 0.06451 0.07521 0.07689 Eigenvalues --- 0.08044 0.09203 0.10118 0.11253 0.11716 Eigenvalues --- 0.11988 0.12242 0.14381 0.15019 0.17432 Eigenvalues --- 0.19354 0.20277 0.24660 0.24896 0.25435 Eigenvalues --- 0.28318 0.28757 0.29269 0.31439 0.31600 Eigenvalues --- 0.31972 0.32023 0.32676 0.32798 0.32914 Eigenvalues --- 0.32948 0.33313 0.33905 0.34740 0.34792 Eigenvalues --- 0.56551 Angle between quadratic step and forces= 73.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052966 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84576 -0.00000 0.00000 -0.00001 -0.00001 2.84576 R2 2.89772 0.00001 0.00000 0.00007 0.00007 2.89779 R3 2.06961 0.00001 0.00000 0.00004 0.00004 2.06965 R4 2.07518 -0.00001 0.00000 -0.00003 -0.00003 2.07515 R5 2.51759 0.00001 0.00000 0.00002 0.00002 2.51761 R6 2.05352 0.00001 0.00000 0.00002 0.00002 2.05355 R7 2.84652 0.00002 0.00000 0.00011 0.00011 2.84662 R8 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R9 2.90442 -0.00000 0.00000 -0.00004 -0.00004 2.90437 R10 2.07744 -0.00001 0.00000 -0.00003 -0.00003 2.07740 R11 2.07075 0.00000 0.00000 -0.00001 -0.00001 2.07074 R12 2.89956 0.00001 0.00000 0.00002 0.00002 2.89958 R13 2.88939 0.00002 0.00000 0.00005 0.00005 2.88944 R14 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 R15 2.07285 0.00000 0.00000 0.00002 0.00002 2.07287 R16 2.06747 0.00000 0.00000 -0.00000 -0.00000 2.06747 R17 2.06599 0.00001 0.00000 0.00002 0.00002 2.06601 R18 2.06663 0.00001 0.00000 0.00002 0.00002 2.06665 R19 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 A1 1.95696 -0.00000 0.00000 0.00006 0.00006 1.95701 A2 1.91216 -0.00000 0.00000 -0.00007 -0.00007 1.91209 A3 1.90788 -0.00000 0.00000 -0.00009 -0.00009 1.90780 A4 1.92324 0.00000 0.00000 -0.00009 -0.00009 1.92315 A5 1.92099 0.00001 0.00000 0.00014 0.00014 1.92113 A6 1.83889 0.00000 0.00000 0.00004 0.00004 1.83893 A7 2.15175 0.00001 0.00000 0.00010 0.00010 2.15185 A8 2.04566 -0.00000 0.00000 -0.00007 -0.00007 2.04559 A9 2.08577 -0.00000 0.00000 -0.00003 -0.00003 2.08574 A10 2.15540 -0.00001 0.00000 -0.00008 -0.00008 2.15532 A11 2.08494 -0.00001 0.00000 -0.00008 -0.00008 2.08486 A12 2.04284 0.00002 0.00000 0.00016 0.00016 2.04300 A13 1.97069 0.00000 0.00000 -0.00013 -0.00013 1.97056 A14 1.90901 -0.00000 0.00000 0.00003 0.00003 1.90903 A15 1.91159 -0.00000 0.00000 -0.00001 -0.00001 1.91158 A16 1.91314 -0.00001 0.00000 -0.00009 -0.00009 1.91306 A17 1.91646 0.00000 0.00000 0.00007 0.00007 1.91653 A18 1.83827 0.00001 0.00000 0.00015 0.00015 1.83842 A19 1.91784 -0.00000 0.00000 -0.00008 -0.00008 1.91776 A20 1.94792 0.00000 0.00000 0.00007 0.00007 1.94799 A21 1.87537 -0.00000 0.00000 -0.00005 -0.00005 1.87532 A22 1.95711 0.00000 0.00000 0.00002 0.00002 1.95713 A23 1.87541 0.00000 0.00000 0.00005 0.00005 1.87545 A24 1.88663 -0.00000 0.00000 -0.00002 -0.00002 1.88661 A25 1.95039 0.00000 0.00000 0.00009 0.00009 1.95048 A26 1.90865 -0.00000 0.00000 -0.00006 -0.00006 1.90859 A27 1.92064 -0.00000 0.00000 -0.00001 -0.00001 1.92063 A28 1.89747 -0.00001 0.00000 -0.00011 -0.00011 1.89735 A29 1.92271 0.00001 0.00000 0.00013 0.00013 1.92284 A30 1.86166 -0.00000 0.00000 -0.00005 -0.00005 1.86161 A31 1.94090 0.00000 0.00000 -0.00001 -0.00001 1.94089 A32 1.94257 0.00001 0.00000 0.00005 0.00005 1.94261 A33 1.93468 0.00000 0.00000 0.00003 0.00003 1.93470 A34 1.88215 -0.00001 0.00000 -0.00006 -0.00006 1.88209 A35 1.88125 -0.00000 0.00000 -0.00002 -0.00002 1.88123 A36 1.87968 -0.00000 0.00000 0.00000 0.00000 1.87968 D1 0.23988 -0.00000 0.00000 -0.00076 -0.00076 0.23912 D2 -2.89882 -0.00000 0.00000 -0.00098 -0.00098 -2.89980 D3 2.38099 -0.00000 0.00000 -0.00089 -0.00089 2.38010 D4 -0.75771 -0.00001 0.00000 -0.00110 -0.00110 -0.75882 D5 -1.89533 -0.00001 0.00000 -0.00093 -0.00093 -1.89625 D6 1.24915 -0.00001 0.00000 -0.00114 -0.00114 1.24801 D7 -0.77225 0.00000 0.00000 0.00070 0.00070 -0.77155 D8 1.32949 -0.00000 0.00000 0.00058 0.00058 1.33006 D9 -2.91419 -0.00000 0.00000 0.00047 0.00047 -2.91371 D10 -2.90707 0.00001 0.00000 0.00081 0.00081 -2.90626 D11 -0.80533 0.00000 0.00000 0.00069 0.00069 -0.80464 D12 1.23418 -0.00000 0.00000 0.00059 0.00059 1.23477 D13 1.35549 0.00000 0.00000 0.00073 0.00073 1.35622 D14 -2.82596 -0.00000 0.00000 0.00061 0.00061 -2.82535 D15 -0.78645 -0.00001 0.00000 0.00051 0.00051 -0.78594 D16 0.02646 -0.00000 0.00000 0.00001 0.00001 0.02647 D17 -3.11918 0.00000 0.00000 -0.00013 -0.00013 -3.11931 D18 -3.11809 -0.00000 0.00000 0.00023 0.00023 -3.11786 D19 0.01946 0.00000 0.00000 0.00009 0.00009 0.01955 D20 0.24661 0.00000 0.00000 0.00077 0.00077 0.24738 D21 -1.88869 0.00001 0.00000 0.00095 0.00095 -1.88775 D22 2.38805 0.00000 0.00000 0.00076 0.00076 2.38881 D23 -2.89103 0.00000 0.00000 0.00091 0.00091 -2.89012 D24 1.25685 0.00001 0.00000 0.00109 0.00109 1.25794 D25 -0.74959 0.00000 0.00000 0.00090 0.00090 -0.74869 D26 -0.76167 0.00000 0.00000 -0.00074 -0.00074 -0.76240 D27 -2.94408 -0.00000 0.00000 -0.00076 -0.00076 -2.94484 D28 1.27367 -0.00000 0.00000 -0.00075 -0.00075 1.27292 D29 1.37132 -0.00000 0.00000 -0.00085 -0.00085 1.37046 D30 -0.81109 -0.00000 0.00000 -0.00088 -0.00088 -0.81197 D31 -2.87653 -0.00000 0.00000 -0.00087 -0.00087 -2.87739 D32 -2.90039 0.00000 0.00000 -0.00068 -0.00068 -2.90108 D33 1.20038 -0.00000 0.00000 -0.00071 -0.00071 1.19967 D34 -0.86505 0.00000 0.00000 -0.00070 -0.00070 -0.86575 D35 1.04443 -0.00000 0.00000 0.00006 0.00006 1.04448 D36 -1.06383 -0.00000 0.00000 0.00015 0.00015 -1.06368 D37 -3.09800 -0.00000 0.00000 0.00020 0.00020 -3.09780 D38 -3.06163 0.00000 0.00000 0.00011 0.00011 -3.06152 D39 1.11330 0.00000 0.00000 0.00020 0.00020 1.11350 D40 -0.92088 0.00000 0.00000 0.00026 0.00026 -0.92062 D41 -0.99089 0.00000 0.00000 0.00013 0.00013 -0.99076 D42 -3.09914 0.00000 0.00000 0.00022 0.00022 -3.09893 D43 1.14987 0.00000 0.00000 0.00027 0.00027 1.15014 D44 -3.07498 0.00000 0.00000 -0.00009 -0.00009 -3.07507 D45 -0.97600 0.00000 0.00000 -0.00014 -0.00014 -0.97614 D46 1.11566 0.00000 0.00000 -0.00008 -0.00008 1.11558 D47 1.04780 -0.00000 0.00000 -0.00006 -0.00006 1.04775 D48 -3.13640 -0.00000 0.00000 -0.00011 -0.00011 -3.13650 D49 -1.04474 -0.00000 0.00000 -0.00005 -0.00005 -1.04479 D50 -1.01630 -0.00000 0.00000 -0.00012 -0.00012 -1.01642 D51 1.08268 -0.00000 0.00000 -0.00016 -0.00016 1.08252 D52 -3.10885 -0.00000 0.00000 -0.00011 -0.00011 -3.10895 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-3.563918D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5334 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3323 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5064 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0868 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5369 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0993 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0958 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5344 -DE/DX = 0.0 ! ! R13 R(5,9) 1.529 -DE/DX = 0.0 ! ! R14 R(5,13) 1.098 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1286 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.5546 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.3087 -DE/DX = 0.0 ! ! A4 A(6,1,18) 110.1886 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0726 -DE/DX = 0.0 ! ! A6 A(18,1,19) 105.3627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.2921 -DE/DX = 0.0 ! ! A8 A(1,2,17) 117.2037 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.5041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4908 -DE/DX = 0.0 ! ! A11 A(2,3,16) 119.4535 -DE/DX = 0.0 ! ! A12 A(4,3,16) 117.0553 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9047 -DE/DX = 0.0 ! ! A14 A(3,4,14) 109.3796 -DE/DX = 0.0 ! ! A15 A(3,4,15) 109.5255 -DE/DX = 0.0 ! ! A16 A(5,4,14) 109.61 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.8089 -DE/DX = 0.0 ! ! A18 A(14,4,15) 105.3336 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8794 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.6116 -DE/DX = 0.0 ! ! A21 A(4,5,13) 107.4479 -DE/DX = 0.0 ! ! A22 A(6,5,9) 112.1352 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4556 -DE/DX = 0.0 ! ! A24 A(9,5,13) 108.0947 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7544 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.3542 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.044 -DE/DX = 0.0 ! ! A28 A(5,6,7) 108.7104 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.1704 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6623 -DE/DX = 0.0 ! ! A31 A(5,9,10) 111.205 -DE/DX = 0.0 ! ! A32 A(5,9,11) 111.3035 -DE/DX = 0.0 ! ! A33 A(5,9,12) 110.8504 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.836 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7867 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.6976 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7004 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -166.1463 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 136.3698 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -43.4769 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -108.6474 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 71.5059 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -44.2067 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 76.2069 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -166.9434 -DE/DX = 0.0 ! ! D10 D(18,1,6,5) -166.5163 -DE/DX = 0.0 ! ! D11 D(18,1,6,7) -46.1027 -DE/DX = 0.0 ! ! D12 D(18,1,6,8) 70.747 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 77.7057 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) -161.8807 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -45.031 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.5167 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -178.7231 -DE/DX = 0.0 ! ! D18 D(17,2,3,4) -178.64 -DE/DX = 0.0 ! ! D19 D(17,2,3,16) 1.1203 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 14.1736 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -108.16 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 136.8688 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -165.5919 -DE/DX = 0.0 ! ! D24 D(16,3,4,14) 72.0745 -DE/DX = 0.0 ! ! D25 D(16,3,4,15) -42.8968 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -43.6825 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -168.727 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) 72.9332 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 78.5218 -DE/DX = 0.0 ! ! D30 D(14,4,5,9) -46.5226 -DE/DX = 0.0 ! ! D31 D(14,4,5,13) -164.8624 -DE/DX = 0.0 ! ! D32 D(15,4,5,6) -166.2194 -DE/DX = 0.0 ! ! D33 D(15,4,5,9) 68.7361 -DE/DX = 0.0 ! ! D34 D(15,4,5,13) -49.6036 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 59.8446 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -60.9445 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) -177.4908 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -175.4123 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) 63.7986 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -52.7477 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) -56.7663 -DE/DX = 0.0 ! ! D42 D(13,5,6,7) -177.5554 -DE/DX = 0.0 ! ! D43 D(13,5,6,8) 65.8983 -DE/DX = 0.0 ! ! D44 D(4,5,9,10) -176.1888 -DE/DX = 0.0 ! ! D45 D(4,5,9,11) -55.9286 -DE/DX = 0.0 ! ! D46 D(4,5,9,12) 63.9178 -DE/DX = 0.0 ! ! D47 D(6,5,9,10) 60.0314 -DE/DX = 0.0 ! ! D48 D(6,5,9,11) -179.7085 -DE/DX = 0.0 ! ! D49 D(6,5,9,12) -59.8621 -DE/DX = 0.0 ! ! D50 D(13,5,9,10) -58.2365 -DE/DX = 0.0 ! ! D51 D(13,5,9,11) 62.0236 -DE/DX = 0.0 ! ! D52 D(13,5,9,12) -178.13 -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 0.172957D+00 0.439613D+00 0.146639D+01 x 0.718464D-01 0.182615D+00 0.609140D+00 y 0.405003D-01 0.102942D+00 0.343376D+00 z -0.152026D+00 -0.386412D+00 -0.128893D+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 0.108954D+03 0.161453D+02 0.179641D+02 aniso 0.281721D+02 0.417468D+01 0.464496D+01 xx 0.122612D+03 0.181692D+02 0.202160D+02 yx -0.448688D+00 -0.664887D-01 -0.739787D-01 yy 0.925105D+02 0.137086D+02 0.152529D+02 zx 0.564946D+01 0.837163D+00 0.931469D+00 zy 0.309224D+00 0.458223D-01 0.509842D-01 zz 0.111739D+03 0.165580D+02 0.184233D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00778905 0.02006745 -0.02082087 6 1.18654210 -0.67379880 -2.50888910 6 3.67428811 -0.87484646 -2.83900246 6 5.57183570 -0.49333573 -0.75179921 6 4.36392962 -0.49912653 1.88951897 6 1.92682815 1.07162555 1.86286163 1 2.39864760 3.02277016 1.34600714 1 1.10407869 1.14276773 3.75823747 6 6.22023678 0.40572358 3.91040247 1 5.39109817 0.27657792 5.79829887 1 7.95061353 -0.72417456 3.90023262 1 6.75509278 2.37786214 3.58868013 1 3.83734485 -2.45744735 2.32860896 1 6.57841858 1.29857914 -1.05440567 1 7.02620133 -1.96330915 -0.86141633 1 4.41184908 -1.34442514 -4.69725453 1 -0.07478613 -1.01550658 -4.09294987 1 -1.51841987 1.39872823 -0.33797973 1 -0.94597943 -1.64904798 0.77931349 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172957D+00 0.439613D+00 0.146639D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172957D+00 0.439613D+00 0.146639D+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 0.108954D+03 0.161453D+02 0.179641D+02 aniso 0.281721D+02 0.417468D+01 0.464496D+01 xx 0.124947D+03 0.185152D+02 0.206009D+02 yx -0.125927D+01 -0.186605D+00 -0.207626D+00 yy 0.936943D+02 0.138841D+02 0.154481D+02 zx 0.758456D+00 0.112392D+00 0.125052D+00 zy 0.422087D+01 0.625468D+00 0.695927D+00 zz 0.108221D+03 0.160367D+02 0.178432D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 4-methylcyclohexene\\0,1\C,-0.0077703706,-0.0126759 662,0.0054857314\C,0.0002649827,0.0027621285,1.5112975057\C,1.11775252 83,-0.0030092375,2.2366154357\C,2.4989369046,0.0076469161,1.6356241123 \C,2.4988983472,0.3710086399,0.1422434182\C,1.3648465928,-0.3724810066 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FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 1 hours 21 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 48.7 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:47:27 2021.