Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557334/Gau-10698.inp" -scrdir="/scratch/webmo-13362/557334/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10699. 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 ethylenecyclopentane -------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 C 2 B11 1 A10 5 D9 0 C 12 B12 2 A11 1 D10 0 H 13 B13 12 A12 2 D11 0 H 13 B14 12 A13 2 D12 0 H 13 B15 12 A14 2 D13 0 H 12 B16 2 A15 1 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50723 B2 1.50845 B3 1.53846 B4 1.53655 B5 1.11683 B6 1.11611 B7 1.11627 B8 1.11666 B9 1.11533 B10 1.11561 B11 1.34195 B12 1.50474 B13 1.11352 B14 1.11378 B15 1.11267 B16 1.10342 B17 1.11542 B18 1.1147 A1 110.01883 A2 104.10238 A3 104.59207 A4 109.73786 A5 112.96549 A6 112.72922 A7 109.65564 A8 109.19672 A9 111.62004 A10 124.15264 A11 125.17372 A12 110.03664 A13 110.00366 A14 112.91769 A15 118.44476 A16 108.39326 A17 113.56355 D1 1.5891 D2 22.88719 D3 78.33988 D4 -160.39926 D5 145.87612 D6 -93.44247 D7 119.44313 D8 -118.82763 D9 153.70655 D10 -179.95271 D11 117.67293 D12 -122.87953 D13 -2.76384 D14 0.03938 D15 90.79673 D16 -147.23889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,5) 1.5349 estimate D2E/DX2 ! ! R3 R(1,18) 1.1154 estimate D2E/DX2 ! ! R4 R(1,19) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.5085 estimate D2E/DX2 ! ! R6 R(2,12) 1.3419 estimate D2E/DX2 ! ! R7 R(3,4) 1.5385 estimate D2E/DX2 ! ! R8 R(3,10) 1.1153 estimate D2E/DX2 ! ! R9 R(3,11) 1.1156 estimate D2E/DX2 ! ! R10 R(4,5) 1.5366 estimate D2E/DX2 ! ! R11 R(4,8) 1.1163 estimate D2E/DX2 ! ! R12 R(4,9) 1.1167 estimate D2E/DX2 ! ! R13 R(5,6) 1.1168 estimate D2E/DX2 ! ! R14 R(5,7) 1.1161 estimate D2E/DX2 ! ! R15 R(12,13) 1.5047 estimate D2E/DX2 ! ! R16 R(12,17) 1.1034 estimate D2E/DX2 ! ! R17 R(13,14) 1.1135 estimate D2E/DX2 ! ! R18 R(13,15) 1.1138 estimate D2E/DX2 ! ! R19 R(13,16) 1.1127 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.1502 estimate D2E/DX2 ! ! A2 A(2,1,18) 108.3933 estimate D2E/DX2 ! ! A3 A(2,1,19) 113.5636 estimate D2E/DX2 ! ! A4 A(5,1,18) 109.8985 estimate D2E/DX2 ! ! A5 A(5,1,19) 113.0219 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.5311 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0188 estimate D2E/DX2 ! ! A8 A(1,2,12) 124.1526 estimate D2E/DX2 ! ! A9 A(3,2,12) 125.8187 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.1024 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.1967 estimate D2E/DX2 ! ! A12 A(2,3,11) 111.62 estimate D2E/DX2 ! ! A13 A(4,3,10) 110.3544 estimate D2E/DX2 ! ! A14 A(4,3,11) 111.5127 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.9116 estimate D2E/DX2 ! ! A16 A(3,4,5) 104.5921 estimate D2E/DX2 ! ! A17 A(3,4,8) 112.7292 estimate D2E/DX2 ! ! A18 A(3,4,9) 109.6556 estimate D2E/DX2 ! ! A19 A(5,4,8) 112.8707 estimate D2E/DX2 ! ! A20 A(5,4,9) 108.6312 estimate D2E/DX2 ! ! A21 A(8,4,9) 108.2552 estimate D2E/DX2 ! ! A22 A(1,5,4) 102.8251 estimate D2E/DX2 ! ! A23 A(1,5,6) 109.9378 estimate D2E/DX2 ! ! A24 A(1,5,7) 112.7251 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.7379 estimate D2E/DX2 ! ! A26 A(4,5,7) 112.9655 estimate D2E/DX2 ! ! A27 A(6,5,7) 108.5398 estimate D2E/DX2 ! ! A28 A(2,12,13) 125.1737 estimate D2E/DX2 ! ! A29 A(2,12,17) 118.4448 estimate D2E/DX2 ! ! A30 A(13,12,17) 116.3815 estimate D2E/DX2 ! ! A31 A(12,13,14) 110.0366 estimate D2E/DX2 ! ! A32 A(12,13,15) 110.0037 estimate D2E/DX2 ! ! A33 A(12,13,16) 112.9177 estimate D2E/DX2 ! ! A34 A(14,13,15) 108.4696 estimate D2E/DX2 ! ! A35 A(14,13,16) 107.7545 estimate D2E/DX2 ! ! A36 A(15,13,16) 107.5208 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -25.2108 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 153.7065 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 90.7967 estimate D2E/DX2 ! ! D4 D(18,1,2,12) -90.2859 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -147.2389 estimate D2E/DX2 ! ! D6 D(19,1,2,12) 31.6785 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 38.5544 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -78.2549 estimate D2E/DX2 ! ! D9 D(2,1,5,7) 160.5049 estimate D2E/DX2 ! ! D10 D(18,1,5,4) -76.3555 estimate D2E/DX2 ! ! D11 D(18,1,5,6) 166.8353 estimate D2E/DX2 ! ! D12 D(18,1,5,7) 45.595 estimate D2E/DX2 ! ! D13 D(19,1,5,4) 160.9525 estimate D2E/DX2 ! ! D14 D(19,1,5,6) 44.1433 estimate D2E/DX2 ! ! D15 D(19,1,5,7) -77.097 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.5891 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 119.4431 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -118.8276 estimate D2E/DX2 ! ! D19 D(12,2,3,4) -177.306 estimate D2E/DX2 ! ! D20 D(12,2,3,10) -59.452 estimate D2E/DX2 ! ! D21 D(12,2,3,11) 62.2772 estimate D2E/DX2 ! ! D22 D(1,2,12,13) -179.9527 estimate D2E/DX2 ! ! D23 D(1,2,12,17) 0.0394 estimate D2E/DX2 ! ! D24 D(3,2,12,13) -1.2072 estimate D2E/DX2 ! ! D25 D(3,2,12,17) 178.7849 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 22.8872 estimate D2E/DX2 ! ! D27 D(2,3,4,8) 145.8761 estimate D2E/DX2 ! ! D28 D(2,3,4,9) -93.4425 estimate D2E/DX2 ! ! D29 D(10,3,4,5) -94.1657 estimate D2E/DX2 ! ! D30 D(10,3,4,8) 28.8233 estimate D2E/DX2 ! ! D31 D(10,3,4,9) 149.5047 estimate D2E/DX2 ! ! D32 D(11,3,4,5) 143.3761 estimate D2E/DX2 ! ! D33 D(11,3,4,8) -93.635 estimate D2E/DX2 ! ! D34 D(11,3,4,9) 27.0464 estimate D2E/DX2 ! ! D35 D(3,4,5,1) -38.6116 estimate D2E/DX2 ! ! D36 D(3,4,5,6) 78.3399 estimate D2E/DX2 ! ! D37 D(3,4,5,7) -160.3993 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -161.5088 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -44.5573 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 76.7036 estimate D2E/DX2 ! ! D41 D(9,4,5,1) 78.4256 estimate D2E/DX2 ! ! D42 D(9,4,5,6) -164.6229 estimate D2E/DX2 ! ! D43 D(9,4,5,7) -43.362 estimate D2E/DX2 ! ! D44 D(2,12,13,14) 117.6729 estimate D2E/DX2 ! ! D45 D(2,12,13,15) -122.8795 estimate D2E/DX2 ! ! D46 D(2,12,13,16) -2.7638 estimate D2E/DX2 ! ! D47 D(17,12,13,14) -62.3193 estimate D2E/DX2 ! ! D48 D(17,12,13,15) 57.1282 estimate D2E/DX2 ! ! D49 D(17,12,13,16) 177.2439 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 1.507233 3 6 0 1.417313 0.000000 2.023620 4 6 0 2.280107 0.041378 0.750543 5 6 0 1.357577 0.639141 -0.323057 6 1 0 1.297279 1.746887 -0.194287 7 1 0 1.700475 0.420845 -1.362515 8 1 0 3.222124 0.624576 0.886717 9 1 0 2.552995 -0.998236 0.447792 10 1 0 1.584642 0.917267 2.635644 11 1 0 1.632333 -0.908600 2.634197 12 6 0 -1.110323 0.020982 2.260601 13 6 0 -1.137114 0.022504 3.765105 14 1 0 -1.612515 0.958138 4.137269 15 1 0 -1.728074 -0.845433 4.136521 16 1 0 -0.122429 -0.045318 4.216593 17 1 0 -2.089773 0.038824 1.752762 18 1 0 -0.014718 -1.058330 -0.351955 19 1 0 -0.859230 0.552911 -0.445621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507233 0.000000 3 C 2.470590 1.508453 0.000000 4 C 2.400816 2.402745 1.538458 0.000000 5 C 1.534889 2.366745 2.432892 1.536554 0.000000 6 H 2.184558 2.762194 2.825798 2.183441 1.116834 7 H 2.219273 3.362169 3.423917 2.223732 1.116112 8 H 3.399772 3.340242 2.222608 1.116270 2.222679 9 H 2.777548 2.938821 2.183915 1.116657 2.168925 10 H 3.209219 2.150763 1.115326 2.191908 2.980407 11 H 3.229405 2.181768 1.115613 2.206858 3.349081 12 C 2.518645 1.341947 2.538807 3.711564 3.626009 13 C 3.933135 2.528146 3.091662 4.556901 4.828747 14 H 4.542601 3.230375 3.816464 5.240503 5.368214 15 H 4.561995 3.257937 3.882340 5.321353 5.622547 16 H 4.218613 2.712503 2.679923 4.218199 4.823622 17 H 2.727789 2.104505 3.517743 4.483336 4.068615 18 H 1.115415 2.139359 2.968860 2.773279 2.182988 19 H 1.114704 2.204002 3.403749 3.398222 2.221867 6 7 8 9 10 6 H 0.000000 7 H 1.812654 0.000000 8 H 2.476526 2.723228 0.000000 9 H 3.086225 2.453119 1.809394 0.000000 10 H 2.962998 4.030525 2.413661 3.064890 0.000000 11 H 3.894123 4.212574 2.816336 2.374030 1.826491 12 C 3.847307 4.602982 4.584973 4.212479 2.864755 13 C 4.957474 5.873932 5.258380 5.065903 3.079649 14 H 5.277443 6.442997 5.835331 5.898399 3.532473 15 H 5.884622 6.602863 6.101361 5.653106 4.041513 16 H 4.968242 5.887847 4.766851 4.719089 2.517948 17 H 4.263872 4.921064 5.413814 4.932923 3.879751 18 H 3.100877 2.480136 3.852743 2.690047 3.922586 19 H 2.477757 2.722173 4.293916 3.853248 3.949615 11 12 13 14 15 11 H 0.000000 12 C 2.919907 0.000000 13 C 3.133009 1.504743 0.000000 14 H 4.033978 2.156928 1.113519 0.000000 15 H 3.681481 2.156703 1.113776 1.807270 0.000000 16 H 2.515636 2.192313 1.112667 1.798214 1.795742 17 H 3.940636 1.103422 2.226510 2.599766 2.568081 18 H 3.413546 3.031619 4.402063 5.174189 4.809088 19 H 4.222461 2.769410 4.253088 4.662030 4.868909 16 17 18 19 16 H 0.000000 17 H 3.154042 0.000000 18 H 4.680751 3.152687 0.000000 19 H 4.757834 2.571266 1.821557 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 0.832541 1.244056 -0.224641 2 6 0 -0.316395 0.276458 -0.100337 3 6 0 0.202698 -1.139339 -0.061728 4 6 0 1.731453 -0.980021 -0.127905 5 6 0 1.994537 0.445433 0.381867 6 1 0 1.929434 0.465359 1.496624 7 1 0 2.993551 0.839278 0.077627 8 1 0 2.272140 -1.758390 0.461891 9 1 0 2.070503 -1.047423 -1.189707 10 1 0 -0.096553 -1.613498 0.902416 11 1 0 -0.183227 -1.742121 -0.917477 12 6 0 -1.604342 0.643324 -0.014179 13 6 0 -2.768353 -0.301948 0.111491 14 1 0 -3.297479 -0.129477 1.075961 15 1 0 -3.488369 -0.132521 -0.721196 16 1 0 -2.463475 -1.371515 0.078288 17 1 0 -1.846817 1.719563 -0.035532 18 1 0 1.022672 1.427315 -1.308346 19 1 0 0.654781 2.215653 0.292044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340744 1.7722923 1.4400215 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 301.1896809444 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 0.832541 1.244056 -0.224641 2 C 2 1.9255 1.100 -0.316395 0.276458 -0.100337 3 C 3 1.9255 1.100 0.202698 -1.139339 -0.061728 4 C 4 1.9255 1.100 1.731453 -0.980021 -0.127905 5 C 5 1.9255 1.100 1.994537 0.445433 0.381867 6 H 6 1.4430 1.100 1.929434 0.465359 1.496624 7 H 7 1.4430 1.100 2.993551 0.839278 0.077627 8 H 8 1.4430 1.100 2.272140 -1.758390 0.461891 9 H 9 1.4430 1.100 2.070503 -1.047423 -1.189707 10 H 10 1.4430 1.100 -0.096553 -1.613498 0.902416 11 H 11 1.4430 1.100 -0.183227 -1.742121 -0.917477 12 C 12 1.9255 1.100 -1.604342 0.643324 -0.014179 13 C 13 1.9255 1.100 -2.768353 -0.301948 0.111491 14 H 14 1.4430 1.100 -3.297479 -0.129477 1.075961 15 H 15 1.4430 1.100 -3.488369 -0.132521 -0.721196 16 H 16 1.4430 1.100 -2.463475 -1.371515 0.078288 17 H 17 1.4430 1.100 -1.846817 1.719563 -0.035532 18 H 18 1.4430 1.100 1.022672 1.427315 -1.308346 19 H 19 1.4430 1.100 0.654781 2.215653 0.292044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.21D-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= 6032172. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 907 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 942 907. Error on total polarization charges = 0.01517 SCF Done: E(RB3LYP) = -274.036751770 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0059 ********************************************************************** 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 -- -10.16822 -10.16738 -10.16657 -10.16649 -10.16628 Alpha occ. eigenvalues -- -10.16589 -10.15950 -0.84560 -0.76751 -0.71172 Alpha occ. eigenvalues -- -0.69068 -0.61069 -0.56810 -0.51098 -0.47862 Alpha occ. eigenvalues -- -0.47119 -0.42293 -0.41058 -0.40754 -0.38226 Alpha occ. eigenvalues -- -0.38054 -0.34695 -0.34222 -0.33599 -0.32400 Alpha occ. eigenvalues -- -0.31650 -0.23199 Alpha virt. eigenvalues -- 0.00172 0.00540 0.01963 0.02528 0.03636 Alpha virt. eigenvalues -- 0.04193 0.04466 0.05171 0.05878 0.06416 Alpha virt. eigenvalues -- 0.07410 0.08213 0.09130 0.09468 0.09884 Alpha virt. eigenvalues -- 0.11009 0.11248 0.11934 0.12933 0.13495 Alpha virt. eigenvalues -- 0.14241 0.15160 0.15428 0.16996 0.17318 Alpha virt. eigenvalues -- 0.18411 0.18464 0.19015 0.20172 0.20873 Alpha virt. eigenvalues -- 0.21112 0.21597 0.21903 0.22374 0.23143 Alpha virt. eigenvalues -- 0.24074 0.24733 0.26153 0.26540 0.27242 Alpha virt. eigenvalues -- 0.27630 0.28598 0.29486 0.30026 0.31759 Alpha virt. eigenvalues -- 0.33041 0.35775 0.39712 0.41071 0.42107 Alpha virt. eigenvalues -- 0.44435 0.44886 0.46266 0.47156 0.47931 Alpha virt. eigenvalues -- 0.50106 0.51412 0.52890 0.54477 0.55681 Alpha virt. eigenvalues -- 0.55905 0.56607 0.57466 0.58995 0.59813 Alpha virt. eigenvalues -- 0.61007 0.61535 0.63602 0.64400 0.65268 Alpha virt. eigenvalues -- 0.65487 0.66054 0.66779 0.67581 0.68875 Alpha virt. eigenvalues -- 0.69615 0.71161 0.71693 0.71923 0.72749 Alpha virt. eigenvalues -- 0.73820 0.75002 0.75882 0.78498 0.83707 Alpha virt. eigenvalues -- 0.86246 0.87121 0.91232 0.93798 0.94677 Alpha virt. eigenvalues -- 0.97356 0.99732 1.00028 1.01478 1.02150 Alpha virt. eigenvalues -- 1.04742 1.07199 1.08097 1.11764 1.14107 Alpha virt. eigenvalues -- 1.14704 1.17985 1.19463 1.21532 1.24421 Alpha virt. eigenvalues -- 1.25670 1.27690 1.28032 1.30262 1.31409 Alpha virt. eigenvalues -- 1.32214 1.35740 1.37241 1.38135 1.38975 Alpha virt. eigenvalues -- 1.42251 1.44525 1.45367 1.46804 1.47097 Alpha virt. eigenvalues -- 1.50669 1.61660 1.67471 1.68583 1.70213 Alpha virt. eigenvalues -- 1.74830 1.75824 1.82556 1.83375 1.84166 Alpha virt. eigenvalues -- 1.85925 1.89045 1.90559 1.92580 1.94218 Alpha virt. eigenvalues -- 1.98795 2.01700 2.10810 2.14706 2.16339 Alpha virt. eigenvalues -- 2.18299 2.19971 2.20962 2.22635 2.23471 Alpha virt. eigenvalues -- 2.26944 2.27216 2.31580 2.32739 2.33294 Alpha virt. eigenvalues -- 2.34637 2.36990 2.40650 2.43196 2.45245 Alpha virt. eigenvalues -- 2.49344 2.51411 2.55565 2.56348 2.65841 Alpha virt. eigenvalues -- 2.70972 2.72272 2.73649 2.77185 2.79748 Alpha virt. eigenvalues -- 2.79848 2.83101 2.83688 2.85029 2.88253 Alpha virt. eigenvalues -- 2.89319 2.92384 2.96606 3.01755 3.05426 Alpha virt. eigenvalues -- 3.12468 3.14657 3.18999 3.21156 3.24276 Alpha virt. eigenvalues -- 3.24980 3.30189 3.35776 3.35977 3.37591 Alpha virt. eigenvalues -- 3.38513 3.39286 3.42710 3.44335 3.48060 Alpha virt. eigenvalues -- 3.49093 3.50175 3.52896 3.53630 3.55965 Alpha virt. eigenvalues -- 3.56885 3.60036 3.60671 3.60865 3.62344 Alpha virt. eigenvalues -- 3.63277 3.64597 3.69593 3.71805 3.72742 Alpha virt. eigenvalues -- 3.75095 3.75843 3.79765 3.83106 3.86646 Alpha virt. eigenvalues -- 3.89630 3.92420 3.94796 4.07974 4.12413 Alpha virt. eigenvalues -- 4.17000 4.17618 4.21990 4.24758 4.27017 Alpha virt. eigenvalues -- 4.31654 4.39067 4.43611 4.50852 4.53534 Alpha virt. eigenvalues -- 4.63140 4.94255 23.76987 23.86544 23.89746 Alpha virt. eigenvalues -- 23.95825 24.02756 24.15102 24.25768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.601644 0.093814 -0.072989 0.107647 0.147517 -0.087676 2 C 0.093814 5.333711 0.261536 -0.066123 -0.061516 0.021617 3 C -0.072989 0.261536 5.833202 0.008205 0.089253 -0.007613 4 C 0.107647 -0.066123 0.008205 5.487663 0.086268 -0.072541 5 C 0.147517 -0.061516 0.089253 0.086268 5.260689 0.456887 6 H -0.087676 0.021617 -0.007613 -0.072541 0.456887 0.594255 7 H -0.036450 0.009463 0.023644 -0.043477 0.410527 -0.038464 8 H 0.028856 -0.008708 -0.021585 0.413805 -0.046032 -0.008625 9 H -0.021958 0.029194 -0.092236 0.441193 -0.047279 0.007409 10 H -0.002711 -0.086955 0.407853 -0.053443 0.024838 0.000212 11 H 0.010563 -0.070540 0.434797 -0.007551 0.002312 -0.000238 12 C -0.050720 -0.015149 -0.196721 -0.078519 -0.053064 0.030198 13 C -0.095952 -0.035855 -0.015622 -0.011476 0.002060 0.000667 14 H 0.001839 -0.014354 -0.001994 -0.001640 0.002613 -0.000024 15 H 0.003835 -0.027281 -0.005511 0.001693 -0.002079 0.000004 16 H -0.003077 -0.002880 0.010827 0.004217 0.000756 -0.000002 17 H -0.010544 -0.067414 0.003189 -0.000460 0.000021 0.000080 18 H 0.420967 -0.062320 -0.017298 0.015046 -0.074129 0.007559 19 H 0.423444 -0.052614 0.000314 0.012748 -0.017069 -0.008805 7 8 9 10 11 12 1 C -0.036450 0.028856 -0.021958 -0.002711 0.010563 -0.050720 2 C 0.009463 -0.008708 0.029194 -0.086955 -0.070540 -0.015149 3 C 0.023644 -0.021585 -0.092236 0.407853 0.434797 -0.196721 4 C -0.043477 0.413805 0.441193 -0.053443 -0.007551 -0.078519 5 C 0.410527 -0.046032 -0.047279 0.024838 0.002312 -0.053064 6 H -0.038464 -0.008625 0.007409 0.000212 -0.000238 0.030198 7 H 0.596050 0.000624 -0.009516 -0.000410 -0.000129 -0.006407 8 H 0.000624 0.596753 -0.040012 -0.012667 0.002515 -0.008796 9 H -0.009516 -0.040012 0.603535 0.007679 -0.014478 0.026324 10 H -0.000410 -0.012667 0.007679 0.598486 -0.042096 0.037597 11 H -0.000129 0.002515 -0.014478 -0.042096 0.593387 -0.029423 12 C -0.006407 -0.008796 0.026324 0.037597 -0.029423 5.889741 13 C 0.000172 -0.000532 0.000436 -0.003384 -0.003548 0.260879 14 H -0.000003 -0.000001 0.000002 0.001371 -0.000508 -0.036549 15 H 0.000000 -0.000001 -0.000008 -0.000505 0.001048 -0.017572 16 H 0.000002 0.000021 -0.000006 -0.000994 -0.000357 -0.062434 17 H -0.000045 0.000030 0.000022 -0.000266 -0.000288 0.422789 18 H -0.007882 -0.000160 -0.000117 -0.000812 0.000724 0.031289 19 H -0.000180 -0.000339 -0.000076 -0.000113 -0.000282 -0.017688 13 14 15 16 17 18 1 C -0.095952 0.001839 0.003835 -0.003077 -0.010544 0.420967 2 C -0.035855 -0.014354 -0.027281 -0.002880 -0.067414 -0.062320 3 C -0.015622 -0.001994 -0.005511 0.010827 0.003189 -0.017298 4 C -0.011476 -0.001640 0.001693 0.004217 -0.000460 0.015046 5 C 0.002060 0.002613 -0.002079 0.000756 0.000021 -0.074129 6 H 0.000667 -0.000024 0.000004 -0.000002 0.000080 0.007559 7 H 0.000172 -0.000003 0.000000 0.000002 -0.000045 -0.007882 8 H -0.000532 -0.000001 -0.000001 0.000021 0.000030 -0.000160 9 H 0.000436 0.000002 -0.000008 -0.000006 0.000022 -0.000117 10 H -0.003384 0.001371 -0.000505 -0.000994 -0.000266 -0.000812 11 H -0.003548 -0.000508 0.001048 -0.000357 -0.000288 0.000724 12 C 0.260879 -0.036549 -0.017572 -0.062434 0.422789 0.031289 13 C 5.247358 0.404659 0.405624 0.419841 -0.032877 0.001596 14 H 0.404659 0.580393 -0.033639 -0.028778 -0.002321 -0.000088 15 H 0.405624 -0.033639 0.578339 -0.028569 -0.003491 0.000188 16 H 0.419841 -0.028778 -0.028569 0.561636 0.006269 -0.000014 17 H -0.032877 -0.002321 -0.003491 0.006269 0.593796 0.000766 18 H 0.001596 -0.000088 0.000188 -0.000014 0.000766 0.604449 19 H -0.000637 0.000116 -0.000081 0.000019 0.003369 -0.038317 19 1 C 0.423444 2 C -0.052614 3 C 0.000314 4 C 0.012748 5 C -0.017069 6 H -0.008805 7 H -0.000180 8 H -0.000339 9 H -0.000076 10 H -0.000113 11 H -0.000282 12 C -0.017688 13 C -0.000637 14 H 0.000116 15 H -0.000081 16 H 0.000019 17 H 0.003369 18 H -0.038317 19 H 0.583350 Mulliken charges: 1 1 C -0.458050 2 C 0.822374 3 C -0.641251 4 C -0.243256 5 C -0.182574 6 H 0.105100 7 H 0.102481 8 H 0.104854 9 H 0.109891 10 H 0.126321 11 H 0.124091 12 C -0.125774 13 C -0.543408 14 H 0.128905 15 H 0.128006 16 H 0.123524 17 H 0.087375 18 H 0.118553 19 H 0.112839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226658 2 C 0.822374 3 C -0.390839 4 C -0.028511 5 C 0.025007 12 C -0.038400 13 C -0.162973 Electronic spatial extent (au): = 905.0283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3236 Y= -0.2560 Z= -0.0250 Tot= 0.4134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4996 YY= -45.1855 ZZ= -45.9224 XY= 0.0879 XZ= -0.3447 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0363 YY= 0.3503 ZZ= -0.3866 XY= 0.0879 XZ= -0.3447 YZ= -0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4644 YYY= 1.2207 ZZZ= -0.1005 XYY= -0.8303 XXY= 1.4918 XXZ= -0.7979 XZZ= 1.7458 YZZ= -1.6883 YYZ= 0.7879 XYZ= -0.9120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.2309 YYYY= -301.2960 ZZZZ= -100.3846 XXXY= -3.4974 XXXZ= -1.3077 YYYX= -1.9634 YYYZ= 1.1486 ZZZX= -2.1442 ZZZY= -0.1820 XXYY= -199.8009 XXZZ= -162.0144 YYZZ= -67.0602 XXYZ= -2.0834 YYXZ= 1.6111 ZZXY= 0.5432 N-N= 3.011896809444D+02 E-N=-1.236749940923D+03 KE= 2.724206464985D+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 -0.004489187 0.001424930 -0.007079348 2 6 -0.025067105 -0.002602863 0.010323887 3 6 0.006319292 0.000450160 0.008580817 4 6 0.017796491 -0.003482509 -0.005133426 5 6 0.005627605 0.005778729 -0.014240524 6 1 0.000205266 -0.012810703 -0.003039605 7 1 -0.003386030 0.004865079 0.013298729 8 1 -0.011514235 -0.009441080 -0.002278715 9 1 -0.001060744 0.012780092 0.003953096 10 1 0.000315133 -0.013296360 -0.003470570 11 1 -0.001228184 0.014416099 -0.003811297 12 6 0.003726021 -0.000067002 -0.005734476 13 6 -0.000034047 -0.000581366 0.007179103 14 1 0.003121567 -0.011034937 -0.000993610 15 1 0.004691156 0.010769756 -0.001272664 16 1 -0.012143488 0.001032059 -0.006346048 17 1 0.008429452 0.000250748 0.004971889 18 1 -0.000765850 0.011584198 -0.000645623 19 1 0.009456886 -0.010035028 0.005738386 ------------------------------------------------------------------- Cartesian Forces: Max 0.025067105 RMS 0.008132317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014928104 RMS 0.004906395 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 --- 0.00431 0.00609 0.00703 0.01147 0.01584 Eigenvalues --- 0.02506 0.02857 0.03004 0.04499 0.04897 Eigenvalues --- 0.05208 0.05673 0.05944 0.06054 0.06381 Eigenvalues --- 0.06721 0.06985 0.07043 0.07355 0.08035 Eigenvalues --- 0.08194 0.08929 0.09796 0.11277 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20600 0.21534 Eigenvalues --- 0.22000 0.24990 0.27184 0.27549 0.28111 Eigenvalues --- 0.30613 0.31064 0.31885 0.31887 0.31905 Eigenvalues --- 0.31945 0.31961 0.32013 0.32033 0.32043 Eigenvalues --- 0.32107 0.32203 0.32230 0.32319 0.33306 Eigenvalues --- 0.56771 RFO step: Lambda=-8.96987391D-03 EMin= 4.31112221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02690841 RMS(Int)= 0.00035460 Iteration 2 RMS(Cart)= 0.00038549 RMS(Int)= 0.00012892 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84826 0.00612 0.00000 0.01910 0.01916 2.86741 R2 2.90052 0.00233 0.00000 0.00807 0.00799 2.90851 R3 2.10783 -0.01078 0.00000 -0.03273 -0.03273 2.07510 R4 2.10648 -0.01456 0.00000 -0.04412 -0.04412 2.06237 R5 2.85056 0.00915 0.00000 0.02787 0.02796 2.87852 R6 2.53591 -0.00767 0.00000 -0.01331 -0.01331 2.52261 R7 2.90726 0.00557 0.00000 0.01830 0.01830 2.92556 R8 2.10766 -0.01279 0.00000 -0.03884 -0.03884 2.06882 R9 2.10820 -0.01406 0.00000 -0.04273 -0.04273 2.06547 R10 2.90367 -0.00007 0.00000 0.00013 0.00008 2.90374 R11 2.10945 -0.01493 0.00000 -0.04545 -0.04545 2.06399 R12 2.11018 -0.01323 0.00000 -0.04033 -0.04033 2.06985 R13 2.11051 -0.01307 0.00000 -0.03986 -0.03986 2.07065 R14 2.10915 -0.01438 0.00000 -0.04375 -0.04375 2.06539 R15 2.84355 -0.00135 0.00000 -0.00413 -0.00413 2.83942 R16 2.08517 -0.00977 0.00000 -0.02856 -0.02856 2.05661 R17 2.10425 -0.01094 0.00000 -0.03301 -0.03301 2.07123 R18 2.10473 -0.01131 0.00000 -0.03416 -0.03416 2.07057 R19 2.10264 -0.01371 0.00000 -0.04128 -0.04128 2.06136 A1 1.78286 0.00475 0.00000 0.02897 0.02885 1.81171 A2 1.89182 0.00138 0.00000 0.02003 0.02015 1.91197 A3 1.98206 -0.00280 0.00000 -0.00879 -0.00914 1.97291 A4 1.91809 -0.00277 0.00000 -0.02130 -0.02163 1.89646 A5 1.97260 0.00090 0.00000 0.01457 0.01440 1.98701 A6 1.91168 -0.00118 0.00000 -0.02992 -0.02989 1.88179 A7 1.92019 -0.00703 0.00000 -0.03037 -0.03030 1.88989 A8 2.16687 0.00356 0.00000 0.01523 0.01508 2.18195 A9 2.19595 0.00346 0.00000 0.01473 0.01458 2.21053 A10 1.81693 0.00304 0.00000 0.01942 0.01922 1.83615 A11 1.90584 0.00037 0.00000 0.01559 0.01549 1.92133 A12 1.94814 -0.00020 0.00000 0.00828 0.00804 1.95618 A13 1.92605 0.00023 0.00000 0.00328 0.00282 1.92887 A14 1.94626 -0.00038 0.00000 0.00353 0.00339 1.94966 A15 1.91832 -0.00273 0.00000 -0.04584 -0.04579 1.87253 A16 1.82548 -0.00038 0.00000 -0.00337 -0.00352 1.82195 A17 1.96750 0.00055 0.00000 0.00517 0.00522 1.97271 A18 1.91385 0.00015 0.00000 0.00377 0.00381 1.91767 A19 1.96997 0.00033 0.00000 0.00427 0.00424 1.97420 A20 1.89597 0.00068 0.00000 0.00910 0.00923 1.90520 A21 1.88941 -0.00126 0.00000 -0.01780 -0.01782 1.87159 A22 1.79464 0.00013 0.00000 0.00186 0.00176 1.79640 A23 1.91878 -0.00093 0.00000 -0.00950 -0.00945 1.90932 A24 1.96742 0.00139 0.00000 0.01652 0.01648 1.98391 A25 1.91529 0.00073 0.00000 0.00254 0.00249 1.91778 A26 1.97162 -0.00034 0.00000 0.00409 0.00404 1.97566 A27 1.89438 -0.00092 0.00000 -0.01491 -0.01485 1.87952 A28 2.18469 0.00462 0.00000 0.02018 0.02017 2.20487 A29 2.06725 -0.00175 0.00000 -0.00677 -0.00677 2.06048 A30 2.03124 -0.00287 0.00000 -0.01341 -0.01341 2.01783 A31 1.92050 0.00357 0.00000 0.01999 0.01996 1.94046 A32 1.91993 0.00333 0.00000 0.01883 0.01880 1.93873 A33 1.97079 -0.00217 0.00000 -0.01079 -0.01075 1.96003 A34 1.89315 -0.00433 0.00000 -0.02976 -0.02985 1.86330 A35 1.88067 -0.00047 0.00000 -0.00107 -0.00103 1.87964 A36 1.87659 -0.00024 0.00000 0.00081 0.00084 1.87744 D1 -0.44001 0.00122 0.00000 0.03119 0.03090 -0.40911 D2 2.68269 0.00065 0.00000 0.00889 0.00882 2.69151 D3 1.58470 0.00090 0.00000 0.02898 0.02907 1.61377 D4 -1.57579 0.00033 0.00000 0.00668 0.00699 -1.56880 D5 -2.56980 -0.00148 0.00000 -0.00063 -0.00075 -2.57055 D6 0.55289 -0.00204 0.00000 -0.02293 -0.02283 0.53007 D7 0.67290 0.00084 0.00000 -0.01736 -0.01774 0.65516 D8 -1.36580 0.00035 0.00000 -0.01709 -0.01739 -1.38319 D9 2.80134 0.00124 0.00000 -0.00249 -0.00274 2.79860 D10 -1.33266 -0.00197 0.00000 -0.04598 -0.04597 -1.37863 D11 2.91182 -0.00246 0.00000 -0.04571 -0.04562 2.86621 D12 0.79578 -0.00157 0.00000 -0.03111 -0.03097 0.76482 D13 2.80915 0.00097 0.00000 -0.00179 -0.00176 2.80739 D14 0.77045 0.00048 0.00000 -0.00152 -0.00141 0.76904 D15 -1.34560 0.00137 0.00000 0.01308 0.01325 -1.33235 D16 0.02774 -0.00110 0.00000 -0.02604 -0.02582 0.00192 D17 2.08468 0.00093 0.00000 -0.00472 -0.00438 2.08030 D18 -2.07393 -0.00238 0.00000 -0.04640 -0.04632 -2.12025 D19 -3.09457 -0.00052 0.00000 -0.00328 -0.00327 -3.09784 D20 -1.03763 0.00151 0.00000 0.01805 0.01817 -1.01947 D21 1.08694 -0.00180 0.00000 -0.02363 -0.02377 1.06317 D22 -3.14077 0.00030 0.00000 0.01161 0.01176 -3.12900 D23 0.00069 0.00020 0.00000 0.00761 0.00775 0.00844 D24 -0.02107 -0.00047 0.00000 -0.01470 -0.01484 -0.03591 D25 3.12039 -0.00057 0.00000 -0.01871 -0.01886 3.10153 D26 0.39946 0.00032 0.00000 0.00820 0.00836 0.40782 D27 2.54602 0.00079 0.00000 0.01422 0.01427 2.56029 D28 -1.63088 -0.00034 0.00000 -0.00234 -0.00227 -1.63315 D29 -1.64350 -0.00187 0.00000 -0.02211 -0.02201 -1.66552 D30 0.50306 -0.00140 0.00000 -0.01609 -0.01611 0.48695 D31 2.60935 -0.00253 0.00000 -0.03265 -0.03265 2.57670 D32 2.50238 0.00171 0.00000 0.03170 0.03184 2.53423 D33 -1.63424 0.00219 0.00000 0.03772 0.03775 -1.59649 D34 0.47205 0.00106 0.00000 0.02116 0.02121 0.49326 D35 -0.67390 0.00099 0.00000 0.01577 0.01574 -0.65816 D36 1.36729 0.00030 0.00000 0.00693 0.00688 1.37417 D37 -2.79950 -0.00059 0.00000 -0.00757 -0.00762 -2.80711 D38 -2.81886 0.00037 0.00000 0.00916 0.00920 -2.80966 D39 -0.77767 -0.00031 0.00000 0.00032 0.00034 -0.77733 D40 1.33873 -0.00121 0.00000 -0.01417 -0.01416 1.32457 D41 1.36879 0.00128 0.00000 0.02262 0.02263 1.39142 D42 -2.87321 0.00059 0.00000 0.01378 0.01377 -2.85944 D43 -0.75681 -0.00030 0.00000 -0.00072 -0.00073 -0.75754 D44 2.05378 0.00053 0.00000 0.00899 0.00894 2.06272 D45 -2.14465 -0.00051 0.00000 -0.00351 -0.00346 -2.14811 D46 -0.04824 0.00007 0.00000 0.00352 0.00352 -0.04472 D47 -1.08768 0.00062 0.00000 0.01292 0.01287 -1.07481 D48 0.99708 -0.00041 0.00000 0.00042 0.00047 0.99754 D49 3.09349 0.00017 0.00000 0.00745 0.00745 3.10094 Item Value Threshold Converged? Maximum Force 0.014928 0.000450 NO RMS Force 0.004906 0.000300 NO Maximum Displacement 0.094394 0.001800 NO RMS Displacement 0.026906 0.001200 NO Predicted change in Energy=-4.711354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002887 0.012340 0.004693 2 6 0 -0.013228 -0.005280 1.521874 3 6 0 1.427828 0.009191 2.015260 4 6 0 2.295532 0.038872 0.733485 5 6 0 1.369591 0.630054 -0.340882 6 1 0 1.315795 1.718680 -0.228425 7 1 0 1.702071 0.417511 -1.360116 8 1 0 3.222566 0.602811 0.858057 9 1 0 2.572379 -0.981570 0.447528 10 1 0 1.608602 0.902514 2.621744 11 1 0 1.657358 -0.858649 2.638813 12 6 0 -1.114170 0.015483 2.276505 13 6 0 -1.164180 0.014208 3.778230 14 1 0 -1.641801 0.924136 4.159323 15 1 0 -1.751903 -0.831510 4.152266 16 1 0 -0.171394 -0.051344 4.225412 17 1 0 -2.079053 0.039426 1.773663 18 1 0 -0.023221 -1.017688 -0.375007 19 1 0 -0.844988 0.548352 -0.425262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517369 0.000000 3 C 2.464315 1.523248 0.000000 4 C 2.405839 2.440057 1.548140 0.000000 5 C 1.539115 2.405348 2.437266 1.536595 0.000000 6 H 2.165564 2.793186 2.822947 2.169542 1.095741 7 H 2.216776 3.380366 3.411026 2.208784 1.092958 8 H 3.382783 3.358689 2.216436 1.092217 2.207195 9 H 2.790385 2.965253 2.179309 1.095316 2.160005 10 H 3.196825 2.159662 1.094773 2.187070 2.984713 11 H 3.230246 2.183266 1.093000 2.200701 3.343296 12 C 2.531592 1.334905 2.555395 3.742663 3.660257 13 C 3.949890 2.533024 3.134740 4.608762 4.875074 14 H 4.560407 3.236077 3.854445 5.293642 5.422804 15 H 4.581892 3.259541 3.922278 5.369111 5.662885 16 H 4.224796 2.708553 2.728727 4.276379 4.867235 17 H 2.732117 2.081593 3.515324 4.496550 4.088189 18 H 1.098095 2.150170 2.978825 2.778792 2.157810 19 H 1.091358 2.188533 3.378245 3.386020 2.217692 6 7 8 9 10 6 H 0.000000 7 H 1.767194 0.000000 8 H 2.461987 2.695651 0.000000 9 H 3.054058 2.445903 1.761120 0.000000 10 H 2.979150 4.012378 2.409418 3.034115 0.000000 11 H 3.870446 4.197859 2.785110 2.377836 1.761920 12 C 3.883335 4.617126 4.600460 4.234373 2.884355 13 C 5.010867 5.897513 5.302585 5.103628 3.132869 14 H 5.350795 6.473203 5.887586 5.930298 3.595794 15 H 5.924922 6.623922 6.136321 5.696228 4.079501 16 H 5.018106 5.909977 4.825553 4.760884 2.578756 17 H 4.284069 4.925487 5.409519 4.943368 3.881103 18 H 3.049945 2.450892 3.831657 2.723051 3.915423 19 H 2.465238 2.716355 4.265545 3.844584 3.928077 11 12 13 14 15 11 H 0.000000 12 C 2.928608 0.000000 13 C 3.165632 1.502558 0.000000 14 H 4.046569 2.156165 1.096048 0.000000 15 H 3.730193 2.154664 1.095701 1.759109 0.000000 16 H 2.552131 2.165995 1.090823 1.765793 1.764092 17 H 3.939009 1.088311 2.203615 2.581719 2.554077 18 H 3.454381 3.047643 4.428993 5.191399 4.849660 19 H 4.198803 2.766940 4.249299 4.668463 4.866239 16 17 18 19 16 H 0.000000 17 H 3.107809 0.000000 18 H 4.703152 3.156061 0.000000 19 H 4.737314 2.572391 1.769268 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 0.827081 1.242624 -0.213498 2 6 0 -0.336990 0.275516 -0.103725 3 6 0 0.221628 -1.140623 -0.050989 4 6 0 1.758702 -0.973975 -0.130814 5 6 0 2.014307 0.456011 0.370119 6 1 0 1.965213 0.481836 1.464454 7 1 0 2.989792 0.848653 0.072098 8 1 0 2.300780 -1.731411 0.439606 9 1 0 2.088375 -1.054374 -1.172240 10 1 0 -0.063722 -1.622538 0.889681 11 1 0 -0.160231 -1.763474 -0.863939 12 6 0 -1.621254 0.629320 -0.017365 13 6 0 -2.794448 -0.301117 0.107472 14 1 0 -3.333525 -0.134818 1.047185 15 1 0 -3.514139 -0.138786 -0.702623 16 1 0 -2.496023 -1.349898 0.077549 17 1 0 -1.862062 1.690531 -0.033633 18 1 0 1.031306 1.453158 -1.271695 19 1 0 0.640082 2.194588 0.286360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6985717 1.7420253 1.4189500 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 300.9480195530 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 0.827081 1.242624 -0.213498 2 C 2 1.9255 1.100 -0.336990 0.275516 -0.103725 3 C 3 1.9255 1.100 0.221628 -1.140623 -0.050989 4 C 4 1.9255 1.100 1.758702 -0.973975 -0.130814 5 C 5 1.9255 1.100 2.014307 0.456011 0.370119 6 H 6 1.4430 1.100 1.965213 0.481836 1.464454 7 H 7 1.4430 1.100 2.989792 0.848653 0.072098 8 H 8 1.4430 1.100 2.300780 -1.731411 0.439606 9 H 9 1.4430 1.100 2.088375 -1.054374 -1.172240 10 H 10 1.4430 1.100 -0.063722 -1.622538 0.889681 11 H 11 1.4430 1.100 -0.160231 -1.763474 -0.863939 12 C 12 1.9255 1.100 -1.621254 0.629320 -0.017365 13 C 13 1.9255 1.100 -2.794448 -0.301117 0.107472 14 H 14 1.4430 1.100 -3.333525 -0.134818 1.047185 15 H 15 1.4430 1.100 -3.514139 -0.138786 -0.702623 16 H 16 1.4430 1.100 -2.496023 -1.349898 0.077549 17 H 17 1.4430 1.100 -1.862062 1.690531 -0.033633 18 H 18 1.4430 1.100 1.031306 1.453158 -1.271695 19 H 19 1.4430 1.100 0.640082 2.194588 0.286360 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.14D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000705 -0.000212 -0.002174 Ang= 0.26 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= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1419 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 7.68D-15 for 931 894. Error on total polarization charges = 0.01479 SCF Done: E(RB3LYP) = -274.041460309 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.001740177 -0.000005335 -0.000925449 2 6 -0.003209037 -0.000016877 0.001083389 3 6 0.001539198 0.000052104 -0.001186717 4 6 -0.000008673 -0.001034072 -0.000193218 5 6 -0.000816749 0.001128018 0.000422035 6 1 0.000377963 -0.000275830 -0.000445025 7 1 -0.000696362 -0.000236166 0.000813979 8 1 -0.000659152 -0.000198735 0.000484166 9 1 -0.000003710 0.000560441 0.000484622 10 1 0.000268595 -0.000743795 0.000516863 11 1 0.000286347 0.000940925 0.001004960 12 6 0.002172511 -0.000037369 -0.000908014 13 6 0.000760239 -0.000307197 -0.000161922 14 1 -0.000383851 -0.000562170 -0.000125455 15 1 -0.000238491 0.000573707 -0.000079082 16 1 0.000179626 0.000147366 -0.000184619 17 1 -0.000094059 0.000064490 -0.000211764 18 1 -0.000976903 0.000492179 -0.000361889 19 1 -0.000237667 -0.000541684 -0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209037 RMS 0.000806206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923473 RMS 0.000462514 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= -4.71D-03 DEPred=-4.71D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7177D-01 Trust test= 9.99D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00595 0.00703 0.01165 0.01587 Eigenvalues --- 0.02417 0.02857 0.03000 0.04444 0.04698 Eigenvalues --- 0.05176 0.05641 0.05921 0.06103 0.06337 Eigenvalues --- 0.06778 0.06998 0.07001 0.07180 0.08180 Eigenvalues --- 0.08343 0.09065 0.09977 0.11376 0.15971 Eigenvalues --- 0.16000 0.16000 0.16034 0.20672 0.21756 Eigenvalues --- 0.22167 0.24950 0.27150 0.27629 0.28074 Eigenvalues --- 0.30366 0.30957 0.31582 0.31893 0.31910 Eigenvalues --- 0.31925 0.31954 0.32024 0.32036 0.32064 Eigenvalues --- 0.32175 0.32214 0.32231 0.32623 0.33474 Eigenvalues --- 0.56462 RFO step: Lambda=-1.55300566D-04 EMin= 4.29775148D-03 Quartic linear search produced a step of 0.03743. Iteration 1 RMS(Cart)= 0.01370213 RMS(Int)= 0.00009031 Iteration 2 RMS(Cart)= 0.00010285 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86741 0.00027 0.00072 0.00090 0.00161 2.86903 R2 2.90851 -0.00082 0.00030 -0.00275 -0.00245 2.90606 R3 2.07510 -0.00031 -0.00123 -0.00008 -0.00131 2.07379 R4 2.06237 -0.00007 -0.00165 0.00103 -0.00062 2.06174 R5 2.87852 0.00126 0.00105 0.00314 0.00418 2.88270 R6 2.52261 -0.00292 -0.00050 -0.00497 -0.00547 2.51713 R7 2.92556 -0.00103 0.00068 -0.00501 -0.00432 2.92124 R8 2.06882 -0.00028 -0.00145 0.00021 -0.00125 2.06758 R9 2.06547 -0.00011 -0.00160 0.00085 -0.00075 2.06472 R10 2.90374 0.00056 0.00000 0.00200 0.00201 2.90576 R11 2.06399 -0.00061 -0.00170 -0.00068 -0.00238 2.06161 R12 2.06985 -0.00065 -0.00151 -0.00096 -0.00247 2.06738 R13 2.07065 -0.00034 -0.00149 0.00003 -0.00146 2.06919 R14 2.06539 -0.00092 -0.00164 -0.00176 -0.00339 2.06200 R15 2.83942 -0.00056 -0.00015 -0.00170 -0.00186 2.83757 R16 2.05661 0.00018 -0.00107 0.00138 0.00031 2.05692 R17 2.07123 -0.00034 -0.00124 -0.00017 -0.00140 2.06983 R18 2.07057 -0.00034 -0.00128 -0.00013 -0.00141 2.06916 R19 2.06136 0.00008 -0.00155 0.00143 -0.00012 2.06124 A1 1.81171 -0.00052 0.00108 -0.00023 0.00081 1.81252 A2 1.91197 0.00021 0.00075 0.00183 0.00258 1.91455 A3 1.97291 0.00009 -0.00034 -0.00120 -0.00154 1.97138 A4 1.89646 0.00049 -0.00081 0.00495 0.00413 1.90060 A5 1.98701 0.00039 0.00054 0.00236 0.00290 1.98991 A6 1.88179 -0.00062 -0.00112 -0.00703 -0.00816 1.87363 A7 1.88989 0.00040 -0.00113 0.00302 0.00183 1.89172 A8 2.18195 -0.00002 0.00056 -0.00079 -0.00020 2.18175 A9 2.21053 -0.00038 0.00055 -0.00231 -0.00174 2.20879 A10 1.83615 -0.00062 0.00072 -0.00252 -0.00187 1.83428 A11 1.92133 0.00029 0.00058 0.00191 0.00250 1.92383 A12 1.95618 0.00039 0.00030 0.00445 0.00475 1.96093 A13 1.92887 0.00036 0.00011 0.00182 0.00193 1.93080 A14 1.94966 0.00042 0.00013 0.00426 0.00439 1.95405 A15 1.87253 -0.00080 -0.00171 -0.00950 -0.01122 1.86131 A16 1.82195 0.00025 -0.00013 -0.00001 -0.00017 1.82178 A17 1.97271 -0.00049 0.00020 -0.00665 -0.00645 1.96626 A18 1.91767 -0.00009 0.00014 -0.00018 -0.00004 1.91763 A19 1.97420 0.00007 0.00016 0.00037 0.00052 1.97472 A20 1.90520 0.00020 0.00035 0.00527 0.00562 1.91082 A21 1.87159 0.00008 -0.00067 0.00152 0.00083 1.87242 A22 1.79640 0.00034 0.00007 0.00206 0.00209 1.79849 A23 1.90932 0.00038 -0.00035 0.00643 0.00607 1.91540 A24 1.98391 -0.00066 0.00062 -0.00857 -0.00795 1.97596 A25 1.91778 -0.00019 0.00009 0.00205 0.00211 1.91990 A26 1.97566 0.00013 0.00015 -0.00129 -0.00114 1.97452 A27 1.87952 0.00002 -0.00056 -0.00009 -0.00063 1.87889 A28 2.20487 -0.00038 0.00076 -0.00238 -0.00163 2.20324 A29 2.06048 0.00004 -0.00025 0.00014 -0.00011 2.06037 A30 2.01783 0.00034 -0.00050 0.00225 0.00175 2.01958 A31 1.94046 -0.00005 0.00075 -0.00177 -0.00103 1.93943 A32 1.93873 0.00007 0.00070 -0.00055 0.00015 1.93888 A33 1.96003 -0.00018 -0.00040 0.00049 0.00009 1.96012 A34 1.86330 -0.00042 -0.00112 -0.00439 -0.00551 1.85779 A35 1.87964 0.00026 -0.00004 0.00257 0.00253 1.88216 A36 1.87744 0.00032 0.00003 0.00366 0.00369 1.88113 D1 -0.40911 0.00001 0.00116 0.01622 0.01737 -0.39174 D2 2.69151 -0.00003 0.00033 0.01408 0.01440 2.70591 D3 1.61377 0.00041 0.00109 0.02262 0.02371 1.63747 D4 -1.56880 0.00036 0.00026 0.02047 0.02074 -1.54806 D5 -2.57055 -0.00017 -0.00003 0.01417 0.01414 -2.55641 D6 0.53007 -0.00021 -0.00085 0.01203 0.01118 0.54124 D7 0.65516 0.00000 -0.00066 -0.00865 -0.00934 0.64582 D8 -1.38319 -0.00012 -0.00065 -0.01484 -0.01551 -1.39871 D9 2.79860 0.00002 -0.00010 -0.01362 -0.01373 2.78487 D10 -1.37863 -0.00019 -0.00172 -0.01283 -0.01455 -1.39318 D11 2.86621 -0.00031 -0.00171 -0.01901 -0.02073 2.84548 D12 0.76482 -0.00017 -0.00116 -0.01780 -0.01895 0.74587 D13 2.80739 -0.00001 -0.00007 -0.00892 -0.00899 2.79840 D14 0.76904 -0.00013 -0.00005 -0.01510 -0.01516 0.75388 D15 -1.33235 0.00001 0.00050 -0.01389 -0.01338 -1.34573 D16 0.00192 -0.00014 -0.00097 -0.01784 -0.01880 -0.01688 D17 2.08030 0.00008 -0.00016 -0.01614 -0.01630 2.06400 D18 -2.12025 -0.00048 -0.00173 -0.02394 -0.02567 -2.14592 D19 -3.09784 -0.00011 -0.00012 -0.01570 -0.01582 -3.11367 D20 -1.01947 0.00012 0.00068 -0.01400 -0.01332 -1.03279 D21 1.06317 -0.00045 -0.00089 -0.02180 -0.02270 1.04048 D22 -3.12900 -0.00002 0.00044 -0.00066 -0.00022 -3.12922 D23 0.00844 0.00003 0.00029 0.00286 0.00315 0.01159 D24 -0.03591 -0.00005 -0.00056 -0.00307 -0.00363 -0.03954 D25 3.10153 0.00000 -0.00071 0.00045 -0.00026 3.10127 D26 0.40782 0.00009 0.00031 0.01202 0.01232 0.42014 D27 2.56029 0.00006 0.00053 0.00856 0.00909 2.56937 D28 -1.63315 -0.00023 -0.00009 0.00597 0.00589 -1.62726 D29 -1.66552 -0.00008 -0.00082 0.01027 0.00945 -1.65607 D30 0.48695 -0.00011 -0.00060 0.00681 0.00621 0.49316 D31 2.57670 -0.00040 -0.00122 0.00423 0.00301 2.57971 D32 2.53423 0.00041 0.00119 0.01823 0.01942 2.55365 D33 -1.59649 0.00038 0.00141 0.01477 0.01619 -1.58031 D34 0.49326 0.00009 0.00079 0.01219 0.01299 0.50624 D35 -0.65816 -0.00052 0.00059 -0.00382 -0.00324 -0.66140 D36 1.37417 0.00000 0.00026 0.00552 0.00578 1.37995 D37 -2.80711 -0.00002 -0.00029 0.00599 0.00571 -2.80141 D38 -2.80966 -0.00012 0.00034 0.00419 0.00454 -2.80512 D39 -0.77733 0.00040 0.00001 0.01354 0.01356 -0.76377 D40 1.32457 0.00038 -0.00053 0.01401 0.01348 1.33806 D41 1.39142 -0.00040 0.00085 -0.00156 -0.00072 1.39070 D42 -2.85944 0.00013 0.00052 0.00778 0.00830 -2.85115 D43 -0.75754 0.00011 -0.00003 0.00825 0.00822 -0.74932 D44 2.06272 0.00033 0.00033 0.01520 0.01553 2.07826 D45 -2.14811 -0.00019 -0.00013 0.00818 0.00805 -2.14006 D46 -0.04472 0.00015 0.00013 0.01282 0.01295 -0.03177 D47 -1.07481 0.00028 0.00048 0.01176 0.01223 -1.06257 D48 0.99754 -0.00023 0.00002 0.00473 0.00475 1.00229 D49 3.10094 0.00010 0.00028 0.00937 0.00965 3.11059 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.047741 0.001800 NO RMS Displacement 0.013713 0.001200 NO Predicted change in Energy=-8.678523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000072 0.023023 0.003272 2 6 0 -0.014784 -0.000962 1.521233 3 6 0 1.427725 0.020200 2.016959 4 6 0 2.293416 0.032326 0.736296 5 6 0 1.371915 0.626144 -0.341950 6 1 0 1.332562 1.715859 -0.242299 7 1 0 1.698550 0.398356 -1.357851 8 1 0 3.221953 0.591091 0.861944 9 1 0 2.564706 -0.991161 0.461107 10 1 0 1.609534 0.919107 2.613614 11 1 0 1.659196 -0.833386 2.658513 12 6 0 -1.112948 0.013218 2.274946 13 6 0 -1.159588 0.005256 3.775777 14 1 0 -1.652952 0.904471 4.160097 15 1 0 -1.736698 -0.847790 4.147504 16 1 0 -0.164995 -0.046217 4.220630 17 1 0 -2.078344 0.033223 1.772566 18 1 0 -0.044487 -1.003072 -0.383294 19 1 0 -0.844162 0.567850 -0.421904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518223 0.000000 3 C 2.468428 1.525458 0.000000 4 C 2.407662 2.438241 1.545854 0.000000 5 C 1.537819 2.405753 2.436131 1.537660 0.000000 6 H 2.168300 2.805861 2.826404 2.171445 1.094969 7 H 2.208701 3.374032 3.406713 2.207555 1.091161 8 H 3.382386 3.355839 2.208898 1.090957 2.207540 9 H 2.795627 2.959413 2.176293 1.094008 2.164100 10 H 3.194874 2.162922 1.094114 2.185954 2.979538 11 H 3.245987 2.188274 1.092602 2.201501 3.348960 12 C 2.529706 1.332010 2.553748 3.737797 3.660379 13 C 3.946761 2.528554 3.128555 4.600262 4.873365 14 H 4.559455 3.235276 3.855586 5.296873 5.430996 15 H 4.577045 3.252600 3.912314 5.352827 5.656072 16 H 4.221155 2.703952 2.719804 4.265036 4.861203 17 H 2.729527 2.079091 3.514601 4.492899 4.089868 18 H 1.097402 2.152284 2.995948 2.791293 2.159224 19 H 1.091027 2.187966 3.377786 3.387124 2.218285 6 7 8 9 10 6 H 0.000000 7 H 1.764715 0.000000 8 H 2.460540 2.699147 0.000000 9 H 3.056291 2.447365 1.759593 0.000000 10 H 2.977880 4.006450 2.403297 3.032287 0.000000 11 H 3.875570 4.201180 2.774708 2.381897 1.753771 12 C 3.900773 4.609780 4.595855 4.221840 2.889159 13 C 5.028112 5.888771 5.294481 5.084314 3.139073 14 H 5.380774 6.475837 5.894126 5.921535 3.610490 15 H 5.938268 6.607779 6.119927 5.666758 4.083137 16 H 5.026462 5.898296 4.812312 4.741117 2.581337 17 H 4.304094 4.919122 5.406811 4.932261 3.884919 18 H 3.051021 2.439660 3.842083 2.742452 3.925813 19 H 2.467450 2.714794 4.264047 3.851052 3.918976 11 12 13 14 15 11 H 0.000000 12 C 2.923806 0.000000 13 C 3.145972 1.501576 0.000000 14 H 4.030536 2.154003 1.095307 0.000000 15 H 3.708017 2.153339 1.094954 1.754307 0.000000 16 H 2.527353 2.165140 1.090761 1.766773 1.765819 17 H 3.937654 1.088474 2.204031 2.576886 2.556021 18 H 3.490546 3.039851 4.422448 5.183462 4.838989 19 H 4.209421 2.766381 4.246944 4.664996 4.866225 16 17 18 19 16 H 0.000000 17 H 3.108092 0.000000 18 H 4.703850 3.139779 0.000000 19 H 4.731962 2.573855 1.763169 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 0.827489 1.245383 -0.205144 2 6 0 -0.337439 0.277506 -0.099514 3 6 0 0.219672 -1.141334 -0.039993 4 6 0 1.753450 -0.976130 -0.139468 5 6 0 2.016959 0.453144 0.362665 6 1 0 1.988579 0.476849 1.457009 7 1 0 2.985019 0.846320 0.048175 8 1 0 2.295509 -1.735849 0.425497 9 1 0 2.069602 -1.060189 -1.183420 10 1 0 -0.056238 -1.616697 0.906046 11 1 0 -0.175335 -1.776594 -0.836354 12 6 0 -1.619230 0.630555 -0.018159 13 6 0 -2.790614 -0.301185 0.102061 14 1 0 -3.341566 -0.124597 1.032096 15 1 0 -3.503190 -0.145657 -0.714623 16 1 0 -2.489233 -1.349361 0.086068 17 1 0 -1.860116 1.691845 -0.038504 18 1 0 1.023946 1.473923 -1.260352 19 1 0 0.641307 2.192366 0.303679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6934799 1.7463280 1.4200919 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 301.0685492544 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 0.827489 1.245383 -0.205144 2 C 2 1.9255 1.100 -0.337439 0.277506 -0.099514 3 C 3 1.9255 1.100 0.219672 -1.141334 -0.039993 4 C 4 1.9255 1.100 1.753450 -0.976130 -0.139468 5 C 5 1.9255 1.100 2.016959 0.453144 0.362665 6 H 6 1.4430 1.100 1.988579 0.476849 1.457009 7 H 7 1.4430 1.100 2.985019 0.846320 0.048175 8 H 8 1.4430 1.100 2.295509 -1.735849 0.425497 9 H 9 1.4430 1.100 2.069602 -1.060189 -1.183420 10 H 10 1.4430 1.100 -0.056238 -1.616697 0.906046 11 H 11 1.4430 1.100 -0.175335 -1.776594 -0.836354 12 C 12 1.9255 1.100 -1.619230 0.630555 -0.018159 13 C 13 1.9255 1.100 -2.790614 -0.301185 0.102061 14 H 14 1.4430 1.100 -3.341566 -0.124597 1.032096 15 H 15 1.4430 1.100 -3.503190 -0.145657 -0.714623 16 H 16 1.4430 1.100 -2.489233 -1.349361 0.086068 17 H 17 1.4430 1.100 -1.860116 1.691845 -0.038504 18 H 18 1.4430 1.100 1.023946 1.473923 -1.260352 19 H 19 1.4430 1.100 0.641307 2.192366 0.303679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.07D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000450 0.000417 Ang= -0.07 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= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1402. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1402 161. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1005 894. Error on total polarization charges = 0.01476 SCF Done: E(RB3LYP) = -274.041563591 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.001185144 -0.000118774 0.000134720 2 6 -0.000202494 0.000275670 0.000128096 3 6 0.000144583 -0.000461510 -0.001050116 4 6 -0.000332300 0.000058086 0.000232806 5 6 -0.000312270 0.000032888 0.000270497 6 1 0.000133645 -0.000003356 -0.000030168 7 1 0.000111861 -0.000140330 -0.000274203 8 1 0.000215611 0.000159409 0.000006926 9 1 -0.000046256 -0.000072724 -0.000136253 10 1 -0.000011642 0.000300316 0.000140786 11 1 0.000021333 0.000073389 0.000453108 12 6 -0.000123479 -0.000343028 0.000266766 13 6 0.000246497 -0.000048193 -0.000059805 14 1 -0.000213025 0.000076552 0.000083951 15 1 -0.000141934 -0.000134380 0.000103937 16 1 0.000006419 0.000082037 -0.000053075 17 1 -0.000149050 0.000101534 0.000001900 18 1 -0.000328716 0.000003837 -0.000188006 19 1 -0.000203928 0.000158578 -0.000031867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185144 RMS 0.000278573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499329 RMS 0.000127722 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= -1.03D-04 DEPred=-8.68D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 8.4853D-01 2.8894D-01 Trust test= 1.19D+00 RLast= 9.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00376 0.00464 0.00693 0.01169 0.01588 Eigenvalues --- 0.02389 0.02857 0.03006 0.04486 0.04648 Eigenvalues --- 0.05168 0.05470 0.05951 0.06187 0.06267 Eigenvalues --- 0.06794 0.06983 0.07116 0.07214 0.08080 Eigenvalues --- 0.08326 0.09048 0.09963 0.11379 0.15941 Eigenvalues --- 0.16000 0.16016 0.16043 0.20678 0.21944 Eigenvalues --- 0.23179 0.24935 0.27159 0.27489 0.28130 Eigenvalues --- 0.30488 0.31209 0.31828 0.31898 0.31917 Eigenvalues --- 0.31952 0.32015 0.32024 0.32057 0.32134 Eigenvalues --- 0.32178 0.32221 0.32551 0.33347 0.34631 Eigenvalues --- 0.60528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.42814578D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06742 -1.06742 Iteration 1 RMS(Cart)= 0.01666082 RMS(Int)= 0.00012388 Iteration 2 RMS(Cart)= 0.00014625 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86903 0.00020 0.00172 -0.00017 0.00153 2.87056 R2 2.90606 -0.00021 -0.00261 0.00164 -0.00097 2.90509 R3 2.07379 0.00008 -0.00140 0.00126 -0.00014 2.07365 R4 2.06174 0.00025 -0.00067 0.00134 0.00068 2.06242 R5 2.88270 0.00007 0.00446 -0.00330 0.00114 2.88383 R6 2.51713 0.00050 -0.00584 0.00555 -0.00029 2.51684 R7 2.92124 -0.00014 -0.00461 0.00251 -0.00209 2.91915 R8 2.06758 0.00032 -0.00133 0.00215 0.00082 2.06840 R9 2.06472 0.00021 -0.00080 0.00131 0.00051 2.06523 R10 2.90576 -0.00019 0.00215 -0.00256 -0.00038 2.90537 R11 2.06161 0.00027 -0.00254 0.00284 0.00030 2.06191 R12 2.06738 0.00009 -0.00264 0.00225 -0.00039 2.06698 R13 2.06919 -0.00001 -0.00156 0.00101 -0.00054 2.06865 R14 2.06200 0.00032 -0.00362 0.00389 0.00026 2.06226 R15 2.83757 0.00008 -0.00198 0.00183 -0.00016 2.83741 R16 2.05692 0.00013 0.00033 0.00015 0.00048 2.05740 R17 2.06983 0.00019 -0.00150 0.00177 0.00028 2.07011 R18 2.06916 0.00021 -0.00150 0.00188 0.00037 2.06954 R19 2.06124 -0.00002 -0.00012 -0.00012 -0.00025 2.06099 A1 1.81252 0.00024 0.00086 0.00342 0.00418 1.81669 A2 1.91455 0.00001 0.00276 -0.00104 0.00170 1.91626 A3 1.97138 -0.00016 -0.00164 -0.00110 -0.00270 1.96868 A4 1.90060 0.00004 0.00441 -0.00235 0.00208 1.90267 A5 1.98991 -0.00004 0.00309 -0.00317 -0.00005 1.98986 A6 1.87363 -0.00007 -0.00870 0.00400 -0.00472 1.86892 A7 1.89172 -0.00038 0.00195 -0.00294 -0.00114 1.89058 A8 2.18175 0.00024 -0.00022 0.00123 0.00108 2.18283 A9 2.20879 0.00013 -0.00186 0.00192 0.00012 2.20891 A10 1.83428 0.00018 -0.00199 0.00274 0.00063 1.83491 A11 1.92383 -0.00010 0.00266 -0.00403 -0.00133 1.92250 A12 1.96093 -0.00007 0.00507 -0.00292 0.00217 1.96310 A13 1.93080 -0.00002 0.00206 -0.00201 0.00008 1.93088 A14 1.95405 0.00009 0.00469 -0.00106 0.00366 1.95770 A15 1.86131 -0.00008 -0.01197 0.00687 -0.00511 1.85620 A16 1.82178 0.00003 -0.00019 -0.00031 -0.00056 1.82121 A17 1.96626 0.00005 -0.00689 0.00567 -0.00119 1.96507 A18 1.91763 -0.00001 -0.00004 0.00093 0.00090 1.91853 A19 1.97472 -0.00007 0.00055 -0.00102 -0.00046 1.97427 A20 1.91082 -0.00003 0.00600 -0.00544 0.00058 1.91140 A21 1.87242 0.00003 0.00089 -0.00009 0.00078 1.87320 A22 1.79849 -0.00006 0.00223 -0.00125 0.00093 1.79942 A23 1.91540 0.00008 0.00648 -0.00327 0.00321 1.91860 A24 1.97596 0.00002 -0.00848 0.00599 -0.00248 1.97348 A25 1.91990 -0.00006 0.00226 -0.00268 -0.00046 1.91944 A26 1.97452 0.00002 -0.00122 0.00039 -0.00082 1.97371 A27 1.87889 -0.00001 -0.00067 0.00045 -0.00021 1.87869 A28 2.20324 0.00010 -0.00174 0.00198 0.00024 2.20348 A29 2.06037 0.00002 -0.00012 0.00036 0.00024 2.06061 A30 2.01958 -0.00012 0.00186 -0.00234 -0.00048 2.01909 A31 1.93943 0.00002 -0.00110 0.00090 -0.00020 1.93923 A32 1.93888 0.00005 0.00016 0.00028 0.00043 1.93931 A33 1.96012 -0.00006 0.00009 -0.00034 -0.00025 1.95987 A34 1.85779 -0.00010 -0.00589 0.00322 -0.00267 1.85511 A35 1.88216 0.00003 0.00270 -0.00170 0.00100 1.88317 A36 1.88113 0.00005 0.00394 -0.00231 0.00163 1.88275 D1 -0.39174 0.00002 0.01854 0.00203 0.02055 -0.37119 D2 2.70591 0.00005 0.01537 0.00683 0.02219 2.72810 D3 1.63747 0.00020 0.02530 0.00063 0.02592 1.66340 D4 -1.54806 0.00023 0.02214 0.00543 0.02756 -1.52050 D5 -2.55641 0.00001 0.01510 0.00426 0.01937 -2.53704 D6 0.54124 0.00004 0.01193 0.00906 0.02100 0.56225 D7 0.64582 0.00002 -0.00997 -0.00168 -0.01167 0.63415 D8 -1.39871 0.00008 -0.01656 0.00351 -0.01307 -1.41178 D9 2.78487 0.00002 -0.01466 0.00125 -0.01341 2.77146 D10 -1.39318 -0.00013 -0.01553 -0.00117 -0.01671 -1.40989 D11 2.84548 -0.00007 -0.02212 0.00402 -0.01811 2.82737 D12 0.74587 -0.00013 -0.02022 0.00176 -0.01845 0.72742 D13 2.79840 -0.00004 -0.00959 -0.00254 -0.01215 2.78625 D14 0.75388 0.00002 -0.01619 0.00266 -0.01355 0.74033 D15 -1.34573 -0.00004 -0.01428 0.00040 -0.01389 -1.35962 D16 -0.01688 -0.00004 -0.02007 -0.00120 -0.02126 -0.03814 D17 2.06400 -0.00001 -0.01740 -0.00409 -0.02149 2.04251 D18 -2.14592 -0.00023 -0.02740 -0.00002 -0.02741 -2.17333 D19 -3.11367 -0.00007 -0.01689 -0.00607 -0.02296 -3.13663 D20 -1.03279 -0.00004 -0.01422 -0.00896 -0.02319 -1.05598 D21 1.04048 -0.00026 -0.02423 -0.00489 -0.02911 1.01136 D22 -3.12922 -0.00001 -0.00023 -0.00097 -0.00120 -3.13042 D23 0.01159 -0.00001 0.00337 -0.00399 -0.00063 0.01097 D24 -0.03954 0.00002 -0.00387 0.00458 0.00071 -0.03883 D25 3.10127 0.00001 -0.00027 0.00156 0.00129 3.10256 D26 0.42014 0.00002 0.01316 0.00018 0.01333 0.43348 D27 2.56937 -0.00002 0.00970 0.00201 0.01170 2.58108 D28 -1.62726 0.00004 0.00629 0.00623 0.01253 -1.61473 D29 -1.65607 0.00004 0.01008 0.00441 0.01450 -1.64156 D30 0.49316 0.00000 0.00663 0.00624 0.01288 0.50604 D31 2.57971 0.00007 0.00322 0.01047 0.01370 2.59341 D32 2.55365 0.00010 0.02073 -0.00221 0.01851 2.57216 D33 -1.58031 0.00006 0.01728 -0.00039 0.01688 -1.56342 D34 0.50624 0.00012 0.01386 0.00384 0.01771 0.52395 D35 -0.66140 0.00004 -0.00345 0.00276 -0.00069 -0.66208 D36 1.37995 0.00007 0.00617 -0.00287 0.00330 1.38325 D37 -2.80141 0.00004 0.00609 -0.00393 0.00216 -2.79924 D38 -2.80512 0.00000 0.00485 -0.00343 0.00143 -2.80369 D39 -0.76377 0.00004 0.01447 -0.00906 0.00542 -0.75836 D40 1.33806 -0.00000 0.01439 -0.01012 0.00428 1.34233 D41 1.39070 0.00004 -0.00077 0.00110 0.00034 1.39103 D42 -2.85115 0.00007 0.00886 -0.00452 0.00432 -2.84682 D43 -0.74932 0.00003 0.00878 -0.00558 0.00319 -0.74613 D44 2.07826 0.00009 0.01658 -0.00152 0.01506 2.09332 D45 -2.14006 0.00002 0.00859 0.00327 0.01186 -2.12820 D46 -0.03177 0.00007 0.01382 0.00026 0.01409 -0.01768 D47 -1.06257 0.00009 0.01306 0.00144 0.01450 -1.04808 D48 1.00229 0.00002 0.00507 0.00623 0.01130 1.01359 D49 3.11059 0.00007 0.01030 0.00322 0.01352 3.12411 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.054525 0.001800 NO RMS Displacement 0.016658 0.001200 NO Predicted change in Energy=-2.751008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000729 0.036012 0.003323 2 6 0 -0.015952 0.006403 1.521992 3 6 0 1.427367 0.034578 2.016859 4 6 0 2.292668 0.024902 0.737248 5 6 0 1.377879 0.619857 -0.345786 6 1 0 1.354310 1.710717 -0.257499 7 1 0 1.700927 0.377004 -1.359493 8 1 0 3.226819 0.575471 0.858792 9 1 0 2.552981 -1.003591 0.471089 10 1 0 1.608934 0.943949 2.598339 11 1 0 1.658969 -0.804532 2.677631 12 6 0 -1.113521 0.009352 2.276426 13 6 0 -1.159385 -0.005879 3.777142 14 1 0 -1.672450 0.880797 4.165197 15 1 0 -1.720138 -0.871275 4.145928 16 1 0 -0.163759 -0.038189 4.221171 17 1 0 -2.079747 0.024323 1.774915 18 1 0 -0.065607 -0.986751 -0.388944 19 1 0 -0.838897 0.594389 -0.417167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519033 0.000000 3 C 2.468559 1.526059 0.000000 4 C 2.407995 2.438420 1.544747 0.000000 5 C 1.537307 2.409914 2.434562 1.537457 0.000000 6 H 2.169976 2.819378 2.826214 2.170717 1.094681 7 H 2.206621 3.374607 3.404679 2.206911 1.091302 8 H 3.382293 3.358457 2.207195 1.091117 2.207160 9 H 2.796607 2.953625 2.175823 1.093801 2.164193 10 H 3.185823 2.162815 1.094550 2.185360 2.970908 11 H 3.257765 2.190543 1.092870 2.203321 3.353945 12 C 2.531010 1.331855 2.554236 3.737838 3.668213 13 C 3.947904 2.528496 3.129140 4.599845 4.881372 14 H 4.563935 3.239612 3.865270 5.310890 5.451749 15 H 4.576103 3.249556 3.906443 5.340866 5.656561 16 H 4.221650 2.703591 2.719554 4.263301 4.864850 17 H 2.731482 2.079313 3.515465 4.493859 4.099660 18 H 1.097328 2.154181 3.009978 2.802358 2.160256 19 H 1.091386 2.187076 3.372510 3.385807 2.218071 6 7 8 9 10 6 H 0.000000 7 H 1.764461 0.000000 8 H 2.457882 2.699726 0.000000 9 H 3.055343 2.446031 1.760059 0.000000 10 H 2.967925 3.999290 2.404029 3.034687 0.000000 11 H 3.877408 4.206680 2.769610 2.389081 1.750993 12 C 3.924998 4.612612 4.600948 4.210526 2.896353 13 C 5.054077 5.891774 5.300332 5.070214 3.155208 14 H 5.423125 6.492740 5.918478 5.920441 3.636828 15 H 5.958951 6.600875 6.113160 5.637508 4.095460 16 H 5.041993 5.898581 4.814374 4.730306 2.596270 17 H 4.332133 4.923657 5.413196 4.921254 3.889744 18 H 3.051193 2.433606 3.851941 2.756255 3.931354 19 H 2.466138 2.717709 4.261276 3.853229 3.899660 11 12 13 14 15 11 H 0.000000 12 C 2.917203 0.000000 13 C 3.128879 1.501494 0.000000 14 H 4.018898 2.153897 1.095453 0.000000 15 H 3.684931 2.153724 1.095152 1.752827 0.000000 16 H 2.508413 2.164796 1.090631 1.767432 1.766921 17 H 3.934450 1.088729 2.203836 2.571553 2.559907 18 H 3.522960 3.032250 4.417548 5.177826 4.828652 19 H 4.215933 2.770042 4.249149 4.666358 4.873048 16 17 18 19 16 H 0.000000 17 H 3.107908 0.000000 18 H 4.707713 3.124311 0.000000 19 H 4.729709 2.582617 1.760335 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 0.827833 1.246412 -0.194767 2 6 0 -0.338461 0.278571 -0.092268 3 6 0 0.219848 -1.140144 -0.025980 4 6 0 1.750984 -0.977143 -0.149659 5 6 0 2.023919 0.450318 0.351973 6 1 0 2.016238 0.469953 1.446451 7 1 0 2.986605 0.843464 0.020898 8 1 0 2.299848 -1.738852 0.406294 9 1 0 2.051109 -1.059590 -1.198243 10 1 0 -0.042617 -1.604375 0.929866 11 1 0 -0.190232 -1.787375 -0.805269 12 6 0 -1.620912 0.630644 -0.020152 13 6 0 -2.792373 -0.301481 0.095213 14 1 0 -3.358173 -0.112218 1.013944 15 1 0 -3.494253 -0.157364 -0.733009 16 1 0 -2.488823 -1.349013 0.098310 17 1 0 -1.862958 1.691821 -0.045612 18 1 0 1.014100 1.493667 -1.247524 19 1 0 0.644131 2.186820 0.327735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7038851 1.7442300 1.4177996 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 301.0091760931 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 0.827833 1.246412 -0.194767 2 C 2 1.9255 1.100 -0.338461 0.278571 -0.092268 3 C 3 1.9255 1.100 0.219848 -1.140144 -0.025980 4 C 4 1.9255 1.100 1.750984 -0.977143 -0.149659 5 C 5 1.9255 1.100 2.023919 0.450318 0.351973 6 H 6 1.4430 1.100 2.016238 0.469953 1.446451 7 H 7 1.4430 1.100 2.986605 0.843464 0.020898 8 H 8 1.4430 1.100 2.299848 -1.738852 0.406294 9 H 9 1.4430 1.100 2.051109 -1.059590 -1.198243 10 H 10 1.4430 1.100 -0.042617 -1.604375 0.929866 11 H 11 1.4430 1.100 -0.190232 -1.787375 -0.805269 12 C 12 1.9255 1.100 -1.620912 0.630644 -0.020152 13 C 13 1.9255 1.100 -2.792373 -0.301481 0.095213 14 H 14 1.4430 1.100 -3.358173 -0.112218 1.013944 15 H 15 1.4430 1.100 -3.494253 -0.157364 -0.733009 16 H 16 1.4430 1.100 -2.488823 -1.349013 0.098310 17 H 17 1.4430 1.100 -1.862958 1.691821 -0.045612 18 H 18 1.4430 1.100 1.014100 1.493667 -1.247524 19 H 19 1.4430 1.100 0.644131 2.186820 0.327735 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.04D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000079 -0.000536 0.000219 Ang= -0.07 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= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1383 177. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 943 896. Error on total polarization charges = 0.01475 SCF Done: E(RB3LYP) = -274.041603487 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.000014267 -0.000189166 0.000024960 2 6 0.000734512 0.000429856 -0.000065276 3 6 -0.000211740 -0.000538756 -0.000171565 4 6 -0.000126245 0.000323357 0.000394847 5 6 -0.000112011 -0.000186493 0.000097038 6 1 -0.000059626 0.000111269 0.000044690 7 1 0.000145419 -0.000002318 -0.000198224 8 1 0.000211042 0.000029246 -0.000088824 9 1 -0.000036192 -0.000227412 -0.000108323 10 1 -0.000021891 0.000443229 -0.000207759 11 1 -0.000053710 -0.000078091 -0.000012885 12 6 -0.000421457 -0.000380301 0.000177688 13 6 -0.000114108 0.000047019 -0.000023260 14 1 0.000011929 0.000117741 0.000004607 15 1 0.000058700 -0.000213508 0.000046584 16 1 -0.000008943 0.000031546 0.000061144 17 1 -0.000010057 0.000086843 0.000030774 18 1 -0.000026191 -0.000088857 0.000040024 19 1 0.000026299 0.000284796 -0.000046240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734512 RMS 0.000207358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565523 RMS 0.000103373 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= -3.99D-05 DEPred=-2.75D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2877D-01 Trust test= 1.45D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00162 0.00489 0.00689 0.01170 0.01589 Eigenvalues --- 0.02429 0.02857 0.03009 0.04509 0.04606 Eigenvalues --- 0.05168 0.05740 0.05970 0.06227 0.06555 Eigenvalues --- 0.06802 0.06979 0.07115 0.07518 0.08315 Eigenvalues --- 0.08687 0.09106 0.10184 0.11541 0.15995 Eigenvalues --- 0.16005 0.16054 0.16157 0.20768 0.21940 Eigenvalues --- 0.23619 0.25046 0.27209 0.27949 0.28280 Eigenvalues --- 0.30829 0.31330 0.31864 0.31910 0.31937 Eigenvalues --- 0.31949 0.32018 0.32048 0.32101 0.32134 Eigenvalues --- 0.32194 0.32245 0.32375 0.33001 0.33697 Eigenvalues --- 0.61825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.66804606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31878 0.47705 -0.79583 Iteration 1 RMS(Cart)= 0.01648412 RMS(Int)= 0.00012784 Iteration 2 RMS(Cart)= 0.00014377 RMS(Int)= 0.00004975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87056 0.00003 0.00177 -0.00045 0.00128 2.87184 R2 2.90509 -0.00003 -0.00226 0.00119 -0.00104 2.90404 R3 2.07365 0.00007 -0.00109 0.00111 0.00002 2.07367 R4 2.06242 0.00014 -0.00028 0.00114 0.00085 2.06327 R5 2.88383 -0.00029 0.00369 -0.00284 0.00080 2.88464 R6 2.51684 0.00057 -0.00445 0.00393 -0.00052 2.51632 R7 2.91915 -0.00013 -0.00411 0.00159 -0.00250 2.91665 R8 2.06840 0.00025 -0.00073 0.00170 0.00097 2.06937 R9 2.06523 0.00004 -0.00044 0.00101 0.00058 2.06580 R10 2.90537 -0.00001 0.00148 -0.00155 -0.00002 2.90535 R11 2.06191 0.00018 -0.00180 0.00220 0.00040 2.06231 R12 2.06698 0.00023 -0.00209 0.00203 -0.00006 2.06692 R13 2.06865 0.00012 -0.00133 0.00117 -0.00017 2.06848 R14 2.06226 0.00023 -0.00262 0.00288 0.00026 2.06252 R15 2.83741 0.00009 -0.00153 0.00129 -0.00024 2.83718 R16 2.05740 -0.00000 0.00040 0.00016 0.00056 2.05796 R17 2.07011 0.00009 -0.00103 0.00135 0.00032 2.07043 R18 2.06954 0.00015 -0.00100 0.00148 0.00047 2.07001 R19 2.06099 0.00002 -0.00017 0.00029 0.00012 2.06111 A1 1.81669 0.00001 0.00197 0.00110 0.00288 1.81958 A2 1.91626 -0.00004 0.00260 -0.00132 0.00126 1.91752 A3 1.96868 0.00004 -0.00208 0.00003 -0.00198 1.96670 A4 1.90267 0.00003 0.00395 -0.00167 0.00230 1.90498 A5 1.98986 -0.00012 0.00229 -0.00260 -0.00025 1.98961 A6 1.86892 0.00008 -0.00799 0.00418 -0.00384 1.86508 A7 1.89058 -0.00007 0.00109 -0.00122 -0.00038 1.89020 A8 2.18283 -0.00003 0.00018 0.00026 0.00057 2.18340 A9 2.20891 0.00010 -0.00135 0.00114 -0.00008 2.20883 A10 1.83491 0.00017 -0.00128 0.00137 -0.00014 1.83477 A11 1.92250 -0.00009 0.00156 -0.00274 -0.00111 1.92139 A12 1.96310 -0.00007 0.00447 -0.00233 0.00219 1.96529 A13 1.93088 -0.00017 0.00156 -0.00193 -0.00031 1.93057 A14 1.95770 -0.00003 0.00466 -0.00139 0.00332 1.96102 A15 1.85620 0.00018 -0.01056 0.00667 -0.00390 1.85230 A16 1.82121 -0.00007 -0.00032 -0.00044 -0.00088 1.82033 A17 1.96507 0.00011 -0.00551 0.00434 -0.00114 1.96393 A18 1.91853 0.00001 0.00026 0.00027 0.00055 1.91909 A19 1.97427 -0.00002 0.00027 -0.00048 -0.00020 1.97406 A20 1.91140 -0.00002 0.00466 -0.00380 0.00089 1.91230 A21 1.87320 -0.00001 0.00091 -0.00008 0.00081 1.87401 A22 1.79942 -0.00001 0.00196 -0.00099 0.00089 1.80031 A23 1.91860 -0.00005 0.00585 -0.00299 0.00287 1.92147 A24 1.97348 0.00007 -0.00711 0.00451 -0.00258 1.97091 A25 1.91944 0.00001 0.00154 -0.00165 -0.00015 1.91928 A26 1.97371 -0.00002 -0.00117 0.00042 -0.00071 1.97299 A27 1.87869 -0.00000 -0.00057 0.00042 -0.00014 1.87855 A28 2.20348 0.00007 -0.00122 0.00114 -0.00008 2.20340 A29 2.06061 -0.00000 -0.00001 0.00022 0.00021 2.06083 A30 2.01909 -0.00007 0.00124 -0.00136 -0.00013 2.01896 A31 1.93923 -0.00004 -0.00088 0.00041 -0.00048 1.93875 A32 1.93931 -0.00000 0.00026 -0.00002 0.00023 1.93953 A33 1.95987 0.00006 -0.00001 -0.00002 -0.00003 1.95984 A34 1.85511 0.00010 -0.00524 0.00326 -0.00199 1.85312 A35 1.88317 -0.00005 0.00233 -0.00147 0.00086 1.88403 A36 1.88275 -0.00007 0.00346 -0.00208 0.00138 1.88413 D1 -0.37119 0.00000 0.02037 -0.00082 0.01953 -0.35166 D2 2.72810 0.00006 0.01854 0.00373 0.02226 2.75036 D3 1.66340 0.00002 0.02713 -0.00278 0.02432 1.68772 D4 -1.52050 0.00008 0.02529 0.00177 0.02704 -1.49345 D5 -2.53704 0.00011 0.01743 0.00161 0.01905 -2.51799 D6 0.56225 0.00017 0.01559 0.00617 0.02178 0.58403 D7 0.63415 -0.00002 -0.01115 0.00074 -0.01045 0.62369 D8 -1.41178 -0.00000 -0.01651 0.00450 -0.01204 -1.42381 D9 2.77146 -0.00002 -0.01520 0.00307 -0.01215 2.75931 D10 -1.40989 0.00001 -0.01691 0.00246 -0.01447 -1.42436 D11 2.82737 0.00003 -0.02227 0.00622 -0.01605 2.81132 D12 0.72742 0.00001 -0.02096 0.00479 -0.01617 0.71125 D13 2.78625 -0.00003 -0.01102 0.00001 -0.01105 2.77520 D14 0.74033 -0.00001 -0.01639 0.00377 -0.01264 0.72770 D15 -1.35962 -0.00003 -0.01508 0.00233 -0.01275 -1.37237 D16 -0.03814 0.00001 -0.02174 0.00077 -0.02095 -0.05909 D17 2.04251 -0.00014 -0.01982 -0.00214 -0.02197 2.02054 D18 -2.17333 -0.00002 -0.02917 0.00292 -0.02622 -2.19956 D19 -3.13663 -0.00005 -0.01991 -0.00384 -0.02375 3.12281 D20 -1.05598 -0.00020 -0.01799 -0.00675 -0.02477 -1.08074 D21 1.01136 -0.00008 -0.02734 -0.00169 -0.02902 0.98234 D22 -3.13042 -0.00003 -0.00056 -0.00143 -0.00199 -3.13241 D23 0.01097 -0.00005 0.00231 -0.00368 -0.00137 0.00960 D24 -0.03883 0.00003 -0.00266 0.00389 0.00123 -0.03760 D25 3.10256 0.00002 0.00021 0.00164 0.00185 3.10441 D26 0.43348 -0.00003 0.01406 -0.00015 0.01390 0.44737 D27 2.58108 -0.00003 0.01096 0.00145 0.01241 2.59349 D28 -1.61473 0.00003 0.00868 0.00438 0.01307 -1.60166 D29 -1.64156 0.00007 0.01214 0.00330 0.01546 -1.62611 D30 0.50604 0.00007 0.00905 0.00491 0.01397 0.52001 D31 2.59341 0.00013 0.00677 0.00783 0.01463 2.60804 D32 2.57216 -0.00002 0.02136 -0.00291 0.01843 2.59059 D33 -1.56342 -0.00003 0.01826 -0.00130 0.01695 -1.54648 D34 0.52395 0.00003 0.01598 0.00162 0.01760 0.54156 D35 -0.66208 0.00007 -0.00279 0.00062 -0.00216 -0.66424 D36 1.38325 0.00001 0.00565 -0.00410 0.00155 1.38480 D37 -2.79924 0.00000 0.00523 -0.00445 0.00079 -2.79846 D38 -2.80369 -0.00001 0.00407 -0.00415 -0.00005 -2.80374 D39 -0.75836 -0.00007 0.01252 -0.00886 0.00366 -0.75470 D40 1.34233 -0.00008 0.01209 -0.00921 0.00290 1.34523 D41 1.39103 0.00003 -0.00047 -0.00110 -0.00157 1.38947 D42 -2.84682 -0.00003 0.00798 -0.00582 0.00215 -2.84468 D43 -0.74613 -0.00004 0.00756 -0.00617 0.00138 -0.74475 D44 2.09332 -0.00001 0.01716 -0.00259 0.01457 2.10789 D45 -2.12820 0.00009 0.01019 0.00173 0.01192 -2.11628 D46 -0.01768 0.00003 0.01480 -0.00097 0.01383 -0.00385 D47 -1.04808 -0.00000 0.01436 -0.00039 0.01396 -1.03412 D48 1.01359 0.00010 0.00738 0.00393 0.01131 1.02490 D49 3.12411 0.00005 0.01199 0.00123 0.01322 3.13733 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.054999 0.001800 NO RMS Displacement 0.016483 0.001200 NO Predicted change in Energy=-1.506611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001769 0.048614 0.003226 2 6 0 -0.016799 0.014277 1.522477 3 6 0 1.426937 0.049170 2.017008 4 6 0 2.291348 0.017094 0.738758 5 6 0 1.383190 0.613932 -0.348793 6 1 0 1.374590 1.705712 -0.270853 7 1 0 1.702600 0.357197 -1.360379 8 1 0 3.231577 0.558549 0.856195 9 1 0 2.539683 -1.016678 0.481901 10 1 0 1.608712 0.969229 2.582350 11 1 0 1.658405 -0.775428 2.696341 12 6 0 -1.113721 0.005707 2.277324 13 6 0 -1.158524 -0.016856 3.777855 14 1 0 -1.690821 0.857055 4.169426 15 1 0 -1.702456 -0.894568 4.143461 16 1 0 -0.162153 -0.030025 4.221345 17 1 0 -2.080678 0.015376 1.776443 18 1 0 -0.085833 -0.970980 -0.393654 19 1 0 -0.833618 0.620161 -0.413271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519713 0.000000 3 C 2.469113 1.526484 0.000000 4 C 2.408399 2.437574 1.543424 0.000000 5 C 1.536754 2.412718 2.432670 1.537444 0.000000 6 H 2.171510 2.830715 2.825098 2.170528 1.094592 7 H 2.204431 3.374135 3.402589 2.206507 1.091441 8 H 3.382620 3.360374 2.205375 1.091327 2.207169 9 H 2.796954 2.946399 2.175038 1.093768 2.164813 10 H 3.176958 2.162765 1.095063 2.184350 2.961198 11 H 3.269264 2.192693 1.093175 2.204731 3.358408 12 C 2.531758 1.331580 2.554329 3.736550 3.674370 13 C 3.948441 2.528089 3.128826 4.597704 4.887476 14 H 4.567680 3.243295 3.873757 5.322846 5.470188 15 H 4.574218 3.246073 3.899428 5.326687 5.654832 16 H 4.221899 2.703142 2.718562 4.260317 4.867127 17 H 2.732630 2.079445 3.516017 4.493484 4.107710 18 H 1.097339 2.155703 3.023321 2.812407 2.161478 19 H 1.091838 2.186643 3.367847 3.384712 2.217755 6 7 8 9 10 6 H 0.000000 7 H 1.764412 0.000000 8 H 2.456547 2.700280 0.000000 9 H 3.055403 2.445861 1.760725 0.000000 10 H 2.956009 3.991054 2.404571 3.036844 0.000000 11 H 3.878253 4.212098 2.764145 2.395537 1.749083 12 C 3.946507 4.613903 4.605090 4.197163 2.903972 13 C 5.077001 5.892996 5.304731 5.053681 3.171623 14 H 5.461963 6.507220 5.941095 5.916577 3.663101 15 H 5.976272 6.591933 6.104289 5.605147 4.107875 16 H 5.055117 5.897702 4.815398 4.717716 2.611661 17 H 4.357468 4.926428 5.418666 4.908025 3.894986 18 H 3.051655 2.428396 3.860931 2.768035 3.936051 19 H 2.464728 2.720031 4.259243 3.854832 3.880795 11 12 13 14 15 11 H 0.000000 12 C 2.910400 0.000000 13 C 3.111301 1.501369 0.000000 14 H 4.006532 2.153575 1.095622 0.000000 15 H 3.661112 2.153966 1.095403 1.751854 0.000000 16 H 2.489115 2.164711 1.090694 1.768172 1.768060 17 H 3.930944 1.089027 2.203872 2.566472 2.563946 18 H 3.553684 3.024003 4.411632 5.171015 4.817127 19 H 4.222266 2.774043 4.251692 4.668193 4.879865 16 17 18 19 16 H 0.000000 17 H 3.108109 0.000000 18 H 4.710566 3.108315 0.000000 19 H 4.727925 2.591481 1.758209 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 0.828242 1.247629 -0.184868 2 6 0 -0.338981 0.279605 -0.084626 3 6 0 0.219778 -1.139067 -0.011748 4 6 0 1.747612 -0.978249 -0.160132 5 6 0 2.029843 0.447319 0.341700 6 1 0 2.041502 0.462863 1.436119 7 1 0 2.987250 0.840494 -0.004751 8 1 0 2.303415 -1.742384 0.385924 9 1 0 2.030862 -1.058561 -1.213530 10 1 0 -0.028233 -1.591825 0.953997 11 1 0 -0.205014 -1.797612 -0.773919 12 6 0 -1.621858 0.630924 -0.022122 13 6 0 -2.793249 -0.301684 0.088307 14 1 0 -3.373494 -0.099906 0.995495 15 1 0 -3.483955 -0.169183 -0.751500 16 1 0 -2.487942 -1.348539 0.110539 17 1 0 -1.864779 1.692062 -0.053031 18 1 0 1.004295 1.511985 -1.235237 19 1 0 0.647765 2.181740 0.350832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7116931 1.7432995 1.4163674 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 300.9833934100 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 0.828242 1.247629 -0.184868 2 C 2 1.9255 1.100 -0.338981 0.279605 -0.084626 3 C 3 1.9255 1.100 0.219778 -1.139067 -0.011748 4 C 4 1.9255 1.100 1.747612 -0.978249 -0.160132 5 C 5 1.9255 1.100 2.029843 0.447319 0.341700 6 H 6 1.4430 1.100 2.041502 0.462863 1.436119 7 H 7 1.4430 1.100 2.987250 0.840494 -0.004751 8 H 8 1.4430 1.100 2.303415 -1.742384 0.385924 9 H 9 1.4430 1.100 2.030862 -1.058561 -1.213530 10 H 10 1.4430 1.100 -0.028233 -1.591825 0.953997 11 H 11 1.4430 1.100 -0.205014 -1.797612 -0.773919 12 C 12 1.9255 1.100 -1.621858 0.630924 -0.022122 13 C 13 1.9255 1.100 -2.793249 -0.301684 0.088307 14 H 14 1.4430 1.100 -3.373494 -0.099906 0.995495 15 H 15 1.4430 1.100 -3.483955 -0.169183 -0.751500 16 H 16 1.4430 1.100 -2.487942 -1.348539 0.110539 17 H 17 1.4430 1.100 -1.864779 1.692062 -0.053031 18 H 18 1.4430 1.100 1.004295 1.511985 -1.235237 19 H 19 1.4430 1.100 0.647765 2.181740 0.350832 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.01D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000062 -0.000524 0.000259 Ang= -0.07 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= 6049200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 955 120. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1028 998. Error on total polarization charges = 0.01475 SCF Done: E(RB3LYP) = -274.041618910 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000950624 -0.000179700 -0.000007840 2 6 0.001416515 0.000478031 -0.000169589 3 6 -0.000558355 -0.000552479 0.000600707 4 6 0.000164279 0.000593077 0.000421461 5 6 0.000188905 -0.000429435 -0.000202196 6 1 -0.000203645 0.000105664 0.000120891 7 1 0.000216916 0.000148043 -0.000131846 8 1 0.000175676 -0.000108372 -0.000209073 9 1 -0.000049753 -0.000261998 -0.000117194 10 1 -0.000056337 0.000475357 -0.000516503 11 1 -0.000146040 -0.000160632 -0.000430969 12 6 -0.000774533 -0.000413022 0.000165182 13 6 -0.000428784 0.000128084 0.000085633 14 1 0.000213127 0.000116134 -0.000036316 15 1 0.000243536 -0.000218941 0.000004616 16 1 -0.000126534 -0.000011992 0.000098430 17 1 0.000142884 0.000067883 0.000103647 18 1 0.000248736 -0.000103888 0.000217080 19 1 0.000284032 0.000328186 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416515 RMS 0.000364937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841475 RMS 0.000162232 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= -1.54D-05 DEPred=-1.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2230D-01 Trust test= 1.02D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00140 0.00490 0.00688 0.01155 0.01590 Eigenvalues --- 0.02425 0.02858 0.03010 0.04531 0.04594 Eigenvalues --- 0.05164 0.05725 0.05955 0.06212 0.06473 Eigenvalues --- 0.06807 0.06975 0.07109 0.07420 0.08331 Eigenvalues --- 0.08703 0.09050 0.10122 0.11506 0.15997 Eigenvalues --- 0.15997 0.16057 0.16069 0.20784 0.21949 Eigenvalues --- 0.23723 0.25075 0.27160 0.27921 0.28401 Eigenvalues --- 0.30381 0.31245 0.31745 0.31887 0.31923 Eigenvalues --- 0.31951 0.31983 0.32021 0.32068 0.32147 Eigenvalues --- 0.32183 0.32212 0.32795 0.33004 0.34998 Eigenvalues --- 0.60340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.95661830D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95520 -2.00000 0.84420 0.20060 Iteration 1 RMS(Cart)= 0.01712643 RMS(Int)= 0.00013524 Iteration 2 RMS(Cart)= 0.00016529 RMS(Int)= 0.00003494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87184 -0.00003 -0.00070 0.00167 0.00101 2.87285 R2 2.90404 0.00023 0.00051 -0.00018 0.00032 2.90437 R3 2.07367 -0.00000 0.00043 -0.00038 0.00005 2.07372 R4 2.06327 -0.00005 0.00023 0.00026 0.00050 2.06377 R5 2.88464 -0.00058 -0.00126 -0.00018 -0.00141 2.88322 R6 2.51632 0.00084 0.00091 0.00004 0.00095 2.51727 R7 2.91665 0.00008 0.00066 -0.00230 -0.00165 2.91499 R8 2.06937 0.00012 0.00031 0.00077 0.00108 2.07045 R9 2.06580 -0.00018 0.00017 -0.00034 -0.00017 2.06563 R10 2.90535 0.00001 -0.00002 -0.00012 -0.00018 2.90517 R11 2.06231 0.00007 0.00054 0.00000 0.00055 2.06286 R12 2.06692 0.00026 0.00085 0.00009 0.00094 2.06786 R13 2.06848 0.00011 0.00070 -0.00024 0.00046 2.06894 R14 2.06252 0.00015 0.00066 -0.00002 0.00064 2.06316 R15 2.83718 0.00016 0.00031 0.00001 0.00032 2.83749 R16 2.05796 -0.00017 -0.00003 0.00000 -0.00003 2.05794 R17 2.07043 -0.00002 0.00030 -0.00014 0.00016 2.07058 R18 2.07001 0.00006 0.00034 0.00019 0.00054 2.07055 R19 2.06111 -0.00007 0.00039 -0.00027 0.00012 2.06124 A1 1.81958 -0.00002 -0.00177 0.00265 0.00102 1.82060 A2 1.91752 -0.00009 -0.00109 0.00037 -0.00069 1.91682 A3 1.96670 0.00012 0.00124 -0.00120 -0.00003 1.96667 A4 1.90498 -0.00006 -0.00080 0.00176 0.00095 1.90593 A5 1.98961 -0.00020 -0.00077 -0.00170 -0.00251 1.98710 A6 1.86508 0.00023 0.00290 -0.00166 0.00126 1.86634 A7 1.89020 0.00000 0.00046 0.00011 0.00073 1.89092 A8 2.18340 -0.00017 -0.00054 -0.00025 -0.00089 2.18252 A9 2.20883 0.00017 0.00014 0.00038 0.00043 2.20926 A10 1.83477 0.00025 -0.00041 -0.00041 -0.00068 1.83409 A11 1.92139 -0.00011 -0.00018 -0.00166 -0.00189 1.91950 A12 1.96529 -0.00012 -0.00113 0.00188 0.00074 1.96603 A13 1.93057 -0.00030 -0.00077 -0.00235 -0.00314 1.92743 A14 1.96102 -0.00015 -0.00153 0.00277 0.00121 1.96223 A15 1.85230 0.00040 0.00386 -0.00038 0.00348 1.85578 A16 1.82033 -0.00015 -0.00022 -0.00170 -0.00184 1.81849 A17 1.96393 0.00020 0.00145 0.00078 0.00221 1.96614 A18 1.91909 0.00002 -0.00041 -0.00000 -0.00043 1.91866 A19 1.97406 0.00001 0.00018 0.00035 0.00053 1.97460 A20 1.91230 -0.00003 -0.00088 0.00010 -0.00081 1.91149 A21 1.87401 -0.00005 -0.00021 0.00042 0.00023 1.87424 A22 1.80031 -0.00003 -0.00055 0.00094 0.00044 1.80075 A23 1.92147 -0.00017 -0.00183 0.00090 -0.00093 1.92053 A24 1.97091 0.00019 0.00172 -0.00060 0.00110 1.97200 A25 1.91928 0.00007 -0.00009 -0.00059 -0.00065 1.91863 A26 1.97299 -0.00006 0.00040 -0.00014 0.00022 1.97321 A27 1.87855 -0.00001 0.00021 -0.00044 -0.00023 1.87832 A28 2.20340 0.00015 -0.00000 0.00051 0.00051 2.20390 A29 2.06083 -0.00005 -0.00003 -0.00008 -0.00011 2.06072 A30 2.01896 -0.00010 0.00003 -0.00043 -0.00040 2.01857 A31 1.93875 -0.00003 -0.00004 -0.00025 -0.00029 1.93846 A32 1.93953 -0.00002 -0.00026 0.00036 0.00009 1.93963 A33 1.95984 0.00013 0.00021 0.00009 0.00030 1.96014 A34 1.85312 0.00023 0.00200 -0.00042 0.00158 1.85470 A35 1.88403 -0.00013 -0.00074 -0.00001 -0.00075 1.88328 A36 1.88413 -0.00017 -0.00113 0.00022 -0.00090 1.88322 D1 -0.35166 0.00001 -0.00630 0.02414 0.01786 -0.33380 D2 2.75036 0.00008 -0.00482 0.03046 0.02565 2.77601 D3 1.68772 -0.00011 -0.00861 0.02777 0.01918 1.70690 D4 -1.49345 -0.00004 -0.00712 0.03409 0.02697 -1.46648 D5 -2.51799 0.00019 -0.00487 0.02516 0.02028 -2.49770 D6 0.58403 0.00027 -0.00338 0.03148 0.02807 0.61210 D7 0.62369 -0.00005 0.00408 -0.01209 -0.00796 0.61573 D8 -1.42381 -0.00004 0.00527 -0.01232 -0.00702 -1.43083 D9 2.75931 -0.00004 0.00516 -0.01199 -0.00680 2.75250 D10 -1.42436 0.00009 0.00656 -0.01472 -0.00814 -1.43250 D11 2.81132 0.00010 0.00775 -0.01495 -0.00720 2.80412 D12 0.71125 0.00011 0.00764 -0.01462 -0.00698 0.70427 D13 2.77520 -0.00003 0.00394 -0.01276 -0.00878 2.76642 D14 0.72770 -0.00001 0.00512 -0.01298 -0.00784 0.71986 D15 -1.37237 -0.00001 0.00502 -0.01265 -0.00762 -1.38000 D16 -0.05909 0.00004 0.00597 -0.02662 -0.02068 -0.07977 D17 2.02054 -0.00022 0.00474 -0.03047 -0.02574 1.99480 D18 -2.19956 0.00013 0.00874 -0.03086 -0.02215 -2.22170 D19 3.12281 -0.00002 0.00448 -0.03304 -0.02858 3.09423 D20 -1.08074 -0.00029 0.00324 -0.03689 -0.03364 -1.11439 D21 0.98234 0.00006 0.00725 -0.03728 -0.03005 0.95229 D22 -3.13241 -0.00003 -0.00060 -0.00322 -0.00382 -3.13623 D23 0.00960 -0.00006 -0.00129 -0.00374 -0.00502 0.00458 D24 -0.03760 0.00005 0.00116 0.00424 0.00539 -0.03222 D25 3.10441 0.00003 0.00047 0.00372 0.00419 3.10860 D26 0.44737 -0.00006 -0.00313 0.01853 0.01539 0.46277 D27 2.59349 -0.00003 -0.00220 0.01829 0.01609 2.60958 D28 -1.60166 0.00005 -0.00179 0.01933 0.01754 -1.58413 D29 -1.62611 0.00008 -0.00228 0.02194 0.01963 -1.60647 D30 0.52001 0.00011 -0.00136 0.02170 0.02033 0.54034 D31 2.60804 0.00019 -0.00095 0.02274 0.02178 2.62982 D32 2.59059 -0.00013 -0.00563 0.02220 0.01656 2.60715 D33 -1.54648 -0.00010 -0.00470 0.02195 0.01726 -1.52922 D34 0.54156 -0.00002 -0.00429 0.02300 0.01870 0.56026 D35 -0.66424 0.00016 -0.00070 -0.00404 -0.00474 -0.66899 D36 1.38480 -0.00002 -0.00313 -0.00276 -0.00588 1.37891 D37 -2.79846 -0.00002 -0.00265 -0.00384 -0.00649 -2.80495 D38 -2.80374 0.00001 -0.00245 -0.00406 -0.00654 -2.81028 D39 -0.75470 -0.00017 -0.00488 -0.00279 -0.00768 -0.76237 D40 1.34523 -0.00017 -0.00441 -0.00387 -0.00828 1.33695 D41 1.38947 0.00009 -0.00170 -0.00490 -0.00661 1.38286 D42 -2.84468 -0.00009 -0.00413 -0.00363 -0.00775 -2.85242 D43 -0.74475 -0.00009 -0.00366 -0.00470 -0.00836 -0.75310 D44 2.10789 -0.00011 -0.00493 0.01566 0.01073 2.11862 D45 -2.11628 0.00014 -0.00262 0.01520 0.01258 -2.10370 D46 -0.00385 -0.00000 -0.00411 0.01579 0.01169 0.00784 D47 -1.03412 -0.00008 -0.00426 0.01616 0.01190 -1.02222 D48 1.02490 0.00017 -0.00195 0.01570 0.01375 1.03865 D49 3.13733 0.00002 -0.00344 0.01630 0.01286 -3.13300 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.056176 0.001800 NO RMS Displacement 0.017127 0.001200 NO Predicted change in Energy=-1.402058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003064 0.060767 0.003567 2 6 0 -0.016449 0.024567 1.523325 3 6 0 1.426527 0.065561 2.017294 4 6 0 2.289815 0.008252 0.740225 5 6 0 1.388550 0.608210 -0.351203 6 1 0 1.391565 1.700646 -0.278843 7 1 0 1.706185 0.343054 -1.361539 8 1 0 3.239116 0.535794 0.850464 9 1 0 2.520825 -1.032271 0.492513 10 1 0 1.609638 0.998850 2.561219 11 1 0 1.656470 -0.745701 2.712861 12 6 0 -1.113654 0.001517 2.278342 13 6 0 -1.159019 -0.027887 3.778905 14 1 0 -1.709900 0.833285 4.173219 15 1 0 -1.683156 -0.919398 4.140869 16 1 0 -0.162986 -0.020933 4.223454 17 1 0 -2.080590 0.004533 1.777367 18 1 0 -0.102509 -0.957256 -0.393862 19 1 0 -0.826695 0.645948 -0.411014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520248 0.000000 3 C 2.469585 1.525735 0.000000 4 C 2.408883 2.435645 1.542549 0.000000 5 C 1.536926 2.414232 2.430162 1.537349 0.000000 6 H 2.171162 2.835411 2.819037 2.170150 1.094835 7 H 2.205613 3.375106 3.401724 2.206837 1.091778 8 H 3.384467 3.363451 2.206375 1.091616 2.207679 9 H 2.793531 2.935513 2.174322 1.094265 2.164505 10 H 3.165816 2.161160 1.095634 2.181730 2.946809 11 H 3.277913 2.192479 1.093084 2.204737 3.360557 12 C 2.532099 1.332081 2.554363 3.734897 3.680164 13 C 3.949339 2.529004 3.130026 4.596667 4.894131 14 H 4.571222 3.247112 3.882601 5.335152 5.488300 15 H 4.571729 3.243535 3.892280 5.311254 5.652227 16 H 4.223707 2.704485 2.720510 4.260278 4.871403 17 H 2.732334 2.079812 3.515845 4.491784 4.114629 18 H 1.097365 2.155687 3.032784 2.818080 2.162350 19 H 1.092100 2.187300 3.363115 3.382993 2.216374 6 7 8 9 10 6 H 0.000000 7 H 1.764731 0.000000 8 H 2.458793 2.698145 0.000000 9 H 3.055987 2.447993 1.761505 0.000000 10 H 2.933603 3.978370 2.407551 3.038957 0.000000 11 H 3.873639 4.217653 2.759623 2.399828 1.751756 12 C 3.962620 4.617020 4.612038 4.179394 2.913935 13 C 5.094961 5.896708 5.313859 5.034919 3.194122 14 H 5.494747 6.522539 5.968413 5.909900 3.693953 15 H 5.987686 6.584673 6.096975 5.567467 4.125223 16 H 5.064695 5.900715 4.822997 4.705907 2.635371 17 H 4.377289 4.930213 5.425925 4.888643 3.901394 18 H 3.051218 2.428699 3.865748 2.770048 3.935773 19 H 2.459784 2.722264 4.258437 3.852099 3.859331 11 12 13 14 15 11 H 0.000000 12 C 2.901849 0.000000 13 C 3.094945 1.501537 0.000000 14 H 3.994782 2.153580 1.095705 0.000000 15 H 3.636272 2.154396 1.095686 1.753185 0.000000 16 H 2.473378 2.165118 1.090759 1.767811 1.767760 17 H 3.924744 1.089014 2.203747 2.562098 2.568608 18 H 3.576379 3.013691 4.403627 5.162167 4.802465 19 H 4.226274 2.780337 4.256750 4.672295 4.889118 16 17 18 19 16 H 0.000000 17 H 3.108246 0.000000 18 H 4.711684 3.090644 0.000000 19 H 4.729010 2.602437 1.759262 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 0.828065 1.248980 -0.175645 2 6 0 -0.338718 0.279649 -0.074801 3 6 0 0.220145 -1.137854 0.004105 4 6 0 1.744359 -0.978823 -0.171783 5 6 0 2.035378 0.444377 0.331456 6 1 0 2.060540 0.455345 1.425947 7 1 0 2.989650 0.837171 -0.024998 8 1 0 2.311141 -1.745833 0.359328 9 1 0 2.007318 -1.052881 -1.231398 10 1 0 -0.008384 -1.576470 0.981758 11 1 0 -0.218389 -1.805299 -0.742245 12 6 0 -1.622750 0.630667 -0.024912 13 6 0 -2.795096 -0.301522 0.081114 14 1 0 -3.388862 -0.087299 0.976726 15 1 0 -3.472518 -0.182881 -0.771852 16 1 0 -2.489619 -1.347767 0.123650 17 1 0 -1.865826 1.691532 -0.062728 18 1 0 0.993148 1.524828 -1.224866 19 1 0 0.653502 2.176706 0.373476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7215533 1.7419210 1.4151156 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 300.9637458058 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 0.828065 1.248980 -0.175645 2 C 2 1.9255 1.100 -0.338718 0.279649 -0.074801 3 C 3 1.9255 1.100 0.220145 -1.137854 0.004105 4 C 4 1.9255 1.100 1.744359 -0.978823 -0.171783 5 C 5 1.9255 1.100 2.035378 0.444377 0.331456 6 H 6 1.4430 1.100 2.060540 0.455345 1.425947 7 H 7 1.4430 1.100 2.989650 0.837171 -0.024998 8 H 8 1.4430 1.100 2.311141 -1.745833 0.359328 9 H 9 1.4430 1.100 2.007318 -1.052881 -1.231398 10 H 10 1.4430 1.100 -0.008384 -1.576470 0.981758 11 H 11 1.4430 1.100 -0.218389 -1.805299 -0.742245 12 C 12 1.9255 1.100 -1.622750 0.630667 -0.024912 13 C 13 1.9255 1.100 -2.795096 -0.301522 0.081114 14 H 14 1.4430 1.100 -3.388862 -0.087299 0.976726 15 H 15 1.4430 1.100 -3.472518 -0.182881 -0.771852 16 H 16 1.4430 1.100 -2.489619 -1.347767 0.123650 17 H 17 1.4430 1.100 -1.865826 1.691532 -0.062728 18 H 18 1.4430 1.100 0.993148 1.524828 -1.224866 19 H 19 1.4430 1.100 0.653502 2.176706 0.373476 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.96D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000006 -0.000528 0.000187 Ang= 0.06 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= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1405 278. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1411 194. Error on total polarization charges = 0.01474 SCF Done: E(RB3LYP) = -274.041646208 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000856871 -0.000099980 -0.000168220 2 6 0.000635711 0.000207658 0.000083140 3 6 -0.000340842 -0.000222039 0.000694204 4 6 0.000266439 0.000324205 0.000026128 5 6 0.000315386 -0.000233472 -0.000286182 6 1 -0.000121978 -0.000014367 0.000080474 7 1 0.000064373 0.000157649 0.000067633 8 1 -0.000028319 -0.000160774 -0.000113858 9 1 -0.000041033 -0.000037431 -0.000030488 10 1 -0.000022993 0.000103420 -0.000373168 11 1 -0.000102908 0.000037718 -0.000327613 12 6 -0.000311890 -0.000212545 -0.000015934 13 6 -0.000336412 0.000062633 0.000101551 14 1 0.000182309 -0.000032728 -0.000048645 15 1 0.000186818 -0.000006751 -0.000023149 16 1 -0.000114382 -0.000018020 0.000023512 17 1 0.000138237 0.000025478 0.000078323 18 1 0.000180679 0.000040080 0.000169354 19 1 0.000307674 0.000079268 0.000062937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856871 RMS 0.000237135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288777 RMS 0.000094794 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.73D-05 DEPred=-1.40D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3845D-01 Trust test= 1.95D+00 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00503 0.00693 0.01112 0.01587 Eigenvalues --- 0.02396 0.02858 0.03018 0.04479 0.04605 Eigenvalues --- 0.05162 0.05550 0.05935 0.06074 0.06299 Eigenvalues --- 0.06811 0.06977 0.07087 0.07203 0.08274 Eigenvalues --- 0.08401 0.09000 0.10026 0.11370 0.15948 Eigenvalues --- 0.15998 0.16019 0.16061 0.20771 0.21952 Eigenvalues --- 0.23547 0.24930 0.27092 0.27714 0.28558 Eigenvalues --- 0.30476 0.31136 0.31788 0.31897 0.31923 Eigenvalues --- 0.31951 0.31989 0.32023 0.32067 0.32147 Eigenvalues --- 0.32192 0.32223 0.32848 0.33334 0.36881 Eigenvalues --- 0.59483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.36978962D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.18728 -0.24899 -1.83434 0.89606 0.00000 Iteration 1 RMS(Cart)= 0.02074666 RMS(Int)= 0.00019176 Iteration 2 RMS(Cart)= 0.00024638 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87285 0.00007 0.00103 0.00085 0.00189 2.87475 R2 2.90437 0.00024 0.00027 0.00099 0.00129 2.90566 R3 2.07372 -0.00011 0.00020 -0.00084 -0.00064 2.07308 R4 2.06377 -0.00021 0.00078 -0.00130 -0.00052 2.06325 R5 2.88322 -0.00029 -0.00195 0.00047 -0.00149 2.88174 R6 2.51727 0.00028 0.00090 -0.00042 0.00048 2.51775 R7 2.91499 0.00021 -0.00244 0.00164 -0.00082 2.91417 R8 2.07045 -0.00010 0.00145 -0.00117 0.00029 2.07073 R9 2.06563 -0.00026 -0.00012 -0.00103 -0.00115 2.06448 R10 2.90517 -0.00003 0.00011 -0.00073 -0.00062 2.90455 R11 2.06286 -0.00011 0.00075 -0.00100 -0.00025 2.06260 R12 2.06786 0.00003 0.00141 -0.00097 0.00044 2.06830 R13 2.06894 -0.00001 0.00087 -0.00077 0.00011 2.06904 R14 2.06316 -0.00008 0.00077 -0.00097 -0.00020 2.06296 R15 2.83749 0.00006 0.00030 -0.00008 0.00022 2.83771 R16 2.05794 -0.00016 0.00007 -0.00040 -0.00033 2.05760 R17 2.07058 -0.00013 0.00024 -0.00075 -0.00052 2.07007 R18 2.07055 -0.00009 0.00075 -0.00082 -0.00007 2.07047 R19 2.06124 -0.00009 0.00048 -0.00060 -0.00013 2.06111 A1 1.82060 -0.00001 0.00017 0.00084 0.00100 1.82160 A2 1.91682 -0.00004 -0.00117 0.00018 -0.00095 1.91587 A3 1.96667 0.00007 0.00053 -0.00027 0.00026 1.96693 A4 1.90593 -0.00005 0.00143 -0.00064 0.00081 1.90674 A5 1.98710 -0.00011 -0.00317 0.00021 -0.00296 1.98413 A6 1.86634 0.00014 0.00212 -0.00032 0.00180 1.86814 A7 1.89092 0.00002 0.00152 -0.00078 0.00067 1.89159 A8 2.18252 -0.00014 -0.00148 0.00016 -0.00132 2.18119 A9 2.20926 0.00012 0.00032 0.00055 0.00087 2.21012 A10 1.83409 0.00010 -0.00150 0.00004 -0.00155 1.83254 A11 1.91950 -0.00002 -0.00210 0.00057 -0.00154 1.91795 A12 1.96603 -0.00006 0.00099 0.00013 0.00118 1.96721 A13 1.92743 -0.00018 -0.00409 0.00011 -0.00395 1.92348 A14 1.96223 -0.00007 0.00127 0.00032 0.00161 1.96384 A15 1.85578 0.00021 0.00505 -0.00112 0.00393 1.85971 A16 1.81849 -0.00005 -0.00251 0.00006 -0.00249 1.81600 A17 1.96614 0.00009 0.00262 -0.00028 0.00237 1.96851 A18 1.91866 0.00001 -0.00080 0.00043 -0.00037 1.91828 A19 1.97460 0.00001 0.00085 0.00016 0.00105 1.97565 A20 1.91149 -0.00002 -0.00064 -0.00010 -0.00076 1.91073 A21 1.87424 -0.00003 0.00033 -0.00024 0.00008 1.87432 A22 1.80075 -0.00002 0.00052 -0.00048 0.00002 1.80077 A23 1.92053 -0.00010 -0.00129 -0.00008 -0.00138 1.91915 A24 1.97200 0.00011 0.00111 0.00058 0.00171 1.97371 A25 1.91863 0.00004 -0.00051 -0.00075 -0.00123 1.91741 A26 1.97321 -0.00002 0.00032 0.00078 0.00109 1.97431 A27 1.87832 -0.00001 -0.00022 -0.00010 -0.00033 1.87799 A28 2.20390 0.00011 0.00031 0.00054 0.00085 2.20475 A29 2.06072 -0.00005 -0.00015 -0.00021 -0.00036 2.06035 A30 2.01857 -0.00006 -0.00016 -0.00033 -0.00049 2.01808 A31 1.93846 0.00000 -0.00061 0.00054 -0.00007 1.93839 A32 1.93963 0.00001 -0.00006 0.00043 0.00037 1.94000 A33 1.96014 0.00005 0.00054 -0.00048 0.00006 1.96020 A34 1.85470 0.00010 0.00240 -0.00077 0.00163 1.85633 A35 1.88328 -0.00007 -0.00098 0.00008 -0.00090 1.88238 A36 1.88322 -0.00010 -0.00124 0.00017 -0.00107 1.88216 D1 -0.33380 0.00002 0.02111 0.00119 0.02231 -0.31148 D2 2.77601 0.00005 0.03145 -0.00110 0.03034 2.80635 D3 1.70690 -0.00007 0.02236 0.00098 0.02335 1.73025 D4 -1.46648 -0.00004 0.03270 -0.00131 0.03138 -1.43510 D5 -2.49770 0.00012 0.02461 0.00052 0.02514 -2.47256 D6 0.61210 0.00015 0.03495 -0.00177 0.03317 0.64527 D7 0.61573 -0.00003 -0.00880 -0.00012 -0.00890 0.60683 D8 -1.43083 -0.00001 -0.00792 0.00103 -0.00687 -1.43770 D9 2.75250 -0.00000 -0.00746 0.00083 -0.00662 2.74588 D10 -1.43250 0.00005 -0.00826 -0.00047 -0.00871 -1.44121 D11 2.80412 0.00007 -0.00738 0.00069 -0.00668 2.79745 D12 0.70427 0.00008 -0.00692 0.00048 -0.00643 0.69784 D13 2.76642 -0.00001 -0.00991 0.00025 -0.00965 2.75677 D14 0.71986 0.00000 -0.00903 0.00141 -0.00762 0.71224 D15 -1.38000 0.00001 -0.00857 0.00120 -0.00737 -1.38736 D16 -0.07977 0.00002 -0.02516 -0.00155 -0.02674 -0.10651 D17 1.99480 -0.00014 -0.03191 -0.00111 -0.03304 1.96176 D18 -2.22170 0.00007 -0.02634 -0.00205 -0.02838 -2.25009 D19 3.09423 -0.00001 -0.03564 0.00079 -0.03489 3.05934 D20 -1.11439 -0.00017 -0.04240 0.00124 -0.04119 -1.15557 D21 0.95229 0.00004 -0.03682 0.00030 -0.03653 0.91576 D22 -3.13623 -0.00001 -0.00533 0.00165 -0.00367 -3.13990 D23 0.00458 -0.00003 -0.00668 0.00156 -0.00511 -0.00053 D24 -0.03222 0.00002 0.00691 -0.00109 0.00581 -0.02640 D25 3.10860 0.00001 0.00556 -0.00117 0.00437 3.11297 D26 0.46277 -0.00002 0.01937 0.00157 0.02091 0.48368 D27 2.60958 0.00001 0.02026 0.00165 0.02191 2.63149 D28 -1.58413 0.00003 0.02185 0.00146 0.02331 -1.56082 D29 -1.60647 0.00004 0.02482 0.00082 0.02561 -1.58086 D30 0.54034 0.00006 0.02571 0.00090 0.02661 0.56695 D31 2.62982 0.00008 0.02730 0.00071 0.02801 2.65783 D32 2.60715 -0.00006 0.02037 0.00194 0.02228 2.62943 D33 -1.52922 -0.00003 0.02127 0.00202 0.02327 -1.50594 D34 0.56026 -0.00001 0.02286 0.00183 0.02468 0.58493 D35 -0.66899 0.00009 -0.00705 -0.00053 -0.00755 -0.67654 D36 1.37891 -0.00002 -0.00849 -0.00122 -0.00969 1.36922 D37 -2.80495 -0.00002 -0.00891 -0.00135 -0.01024 -2.81519 D38 -2.81028 0.00001 -0.00909 -0.00032 -0.00940 -2.81968 D39 -0.76237 -0.00010 -0.01053 -0.00101 -0.01154 -0.77391 D40 1.33695 -0.00010 -0.01095 -0.00114 -0.01209 1.32486 D41 1.38286 0.00006 -0.00962 -0.00005 -0.00967 1.37319 D42 -2.85242 -0.00005 -0.01106 -0.00074 -0.01180 -2.86423 D43 -0.75310 -0.00005 -0.01148 -0.00087 -0.01235 -0.76545 D44 2.11862 -0.00007 0.01291 -0.00214 0.01078 2.12939 D45 -2.10370 0.00007 0.01549 -0.00248 0.01301 -2.09070 D46 0.00784 -0.00001 0.01423 -0.00229 0.01194 0.01977 D47 -1.02222 -0.00006 0.01424 -0.00205 0.01219 -1.01003 D48 1.03865 0.00009 0.01681 -0.00239 0.01442 1.05307 D49 -3.13300 0.00000 0.01555 -0.00220 0.01335 -3.11965 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.073053 0.001800 NO RMS Displacement 0.020747 0.001200 NO Predicted change in Energy=-1.199290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004642 0.075086 0.004016 2 6 0 -0.015972 0.036227 1.524728 3 6 0 1.426210 0.086146 2.017770 4 6 0 2.287488 -0.002969 0.741694 5 6 0 1.394953 0.601692 -0.353841 6 1 0 1.411711 1.694366 -0.286246 7 1 0 1.710044 0.328497 -1.362716 8 1 0 3.247732 0.505873 0.843392 9 1 0 2.496085 -1.051066 0.505262 10 1 0 1.611175 1.034979 2.533763 11 1 0 1.655078 -0.707043 2.733291 12 6 0 -1.113167 -0.004290 2.279476 13 6 0 -1.159756 -0.041271 3.779951 14 1 0 -1.731069 0.804833 4.177043 15 1 0 -1.661214 -0.947342 4.137746 16 1 0 -0.164865 -0.011713 4.225962 17 1 0 -2.079646 -0.009843 1.778024 18 1 0 -0.121619 -0.940468 -0.394026 19 1 0 -0.817856 0.675841 -0.408124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521251 0.000000 3 C 2.470357 1.524949 0.000000 4 C 2.409175 2.433230 1.542113 0.000000 5 C 1.537610 2.416502 2.427201 1.537020 0.000000 6 H 2.170801 2.840304 2.809817 2.169007 1.094891 7 H 2.207334 3.376668 3.401027 2.207228 1.091672 8 H 3.386454 3.366979 2.207550 1.091481 2.208017 9 H 2.788029 2.920950 2.173836 1.094495 2.163830 10 H 3.151489 2.159459 1.095785 2.178589 2.927926 11 H 3.288668 2.192141 1.092474 2.205022 3.363159 12 C 2.532360 1.332338 2.554429 3.732189 3.686766 13 C 3.950381 2.529877 3.131890 4.595211 4.901854 14 H 4.574629 3.250705 3.891963 5.348174 5.508374 15 H 4.569169 3.240693 3.885174 5.293133 5.649249 16 H 4.225876 2.705759 2.723455 4.260779 4.876873 17 H 2.731292 2.079671 3.515354 4.488417 4.122094 18 H 1.097028 2.155624 3.044088 2.823572 2.163299 19 H 1.091825 2.188159 3.356863 3.380240 2.214716 6 7 8 9 10 6 H 0.000000 7 H 1.764479 0.000000 8 H 2.461619 2.694969 0.000000 9 H 3.056100 2.451611 1.761637 0.000000 10 H 2.902934 3.961243 2.411561 3.041294 0.000000 11 H 3.865695 4.225239 2.753077 2.406192 1.753961 12 C 3.980373 4.620263 4.619529 4.155753 2.926907 13 C 5.114571 5.900805 5.324350 5.010833 3.223252 14 H 5.530758 6.538890 5.999256 5.898743 3.731478 15 H 5.999432 6.576338 6.087886 5.521669 4.148600 16 H 5.075068 5.904604 4.832752 4.690897 2.667099 17 H 4.399444 4.933606 5.433273 4.862241 3.909598 18 H 3.050420 2.429737 3.869836 2.770077 3.934071 19 H 2.454224 2.724366 4.257251 3.846906 3.831954 11 12 13 14 15 11 H 0.000000 12 C 2.891883 0.000000 13 C 3.076042 1.501653 0.000000 14 H 3.979469 2.153425 1.095432 0.000000 15 H 3.609436 2.154731 1.095647 1.754006 0.000000 16 H 2.454331 2.165211 1.090691 1.766957 1.766987 17 H 3.917497 1.088837 2.203383 2.557439 2.573378 18 H 3.604338 3.001202 4.394129 5.150833 4.786163 19 H 4.230397 2.788007 4.262760 4.677003 4.900093 16 17 18 19 16 H 0.000000 17 H 3.107859 0.000000 18 H 4.712616 3.068833 0.000000 19 H 4.730104 2.615630 1.759943 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 0.827867 1.250638 -0.164471 2 6 0 -0.338643 0.279426 -0.063453 3 6 0 0.220736 -1.136534 0.023852 4 6 0 1.740266 -0.978972 -0.186657 5 6 0 2.041858 0.440602 0.319587 6 1 0 2.081668 0.444666 1.413746 7 1 0 2.992222 0.833455 -0.046775 8 1 0 2.320001 -1.749821 0.324253 9 1 0 1.977535 -1.044179 -1.253133 10 1 0 0.017544 -1.557201 1.015062 11 1 0 -0.234019 -1.815198 -0.701485 12 6 0 -1.623529 0.630111 -0.028645 13 6 0 -2.797265 -0.301050 0.072572 14 1 0 -3.405615 -0.073201 0.954596 15 1 0 -3.459578 -0.198035 -0.794130 16 1 0 -2.492250 -1.346199 0.137665 17 1 0 -1.866286 1.690526 -0.075077 18 1 0 0.980332 1.539848 -1.211649 19 1 0 0.660708 2.170020 0.400220 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7330608 1.7403187 1.4138948 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 300.9558631199 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 0.827867 1.250638 -0.164471 2 C 2 1.9255 1.100 -0.338643 0.279426 -0.063453 3 C 3 1.9255 1.100 0.220736 -1.136534 0.023852 4 C 4 1.9255 1.100 1.740266 -0.978972 -0.186657 5 C 5 1.9255 1.100 2.041858 0.440602 0.319587 6 H 6 1.4430 1.100 2.081668 0.444666 1.413746 7 H 7 1.4430 1.100 2.992222 0.833455 -0.046775 8 H 8 1.4430 1.100 2.320001 -1.749821 0.324253 9 H 9 1.4430 1.100 1.977535 -1.044179 -1.253133 10 H 10 1.4430 1.100 0.017544 -1.557201 1.015062 11 H 11 1.4430 1.100 -0.234019 -1.815198 -0.701485 12 C 12 1.9255 1.100 -1.623529 0.630111 -0.028645 13 C 13 1.9255 1.100 -2.797265 -0.301050 0.072572 14 H 14 1.4430 1.100 -3.405615 -0.073201 0.954596 15 H 15 1.4430 1.100 -3.459578 -0.198035 -0.794130 16 H 16 1.4430 1.100 -2.492250 -1.346199 0.137665 17 H 17 1.4430 1.100 -1.866286 1.690526 -0.075077 18 H 18 1.4430 1.100 0.980332 1.539848 -1.211649 19 H 19 1.4430 1.100 0.660708 2.170020 0.400220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.89D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000073 -0.000649 0.000227 Ang= -0.08 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= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1402. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1402 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1412 194. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041658886 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000267909 -0.000000379 -0.000102571 2 6 0.000078157 0.000046223 0.000070684 3 6 -0.000101164 -0.000020032 0.000192677 4 6 0.000096655 0.000071680 -0.000152314 5 6 0.000146472 -0.000066749 -0.000004403 6 1 -0.000039766 -0.000003022 0.000017632 7 1 -0.000029017 0.000027919 0.000033948 8 1 -0.000013521 -0.000026714 0.000018682 9 1 -0.000009701 0.000001490 0.000040588 10 1 0.000025703 -0.000019279 -0.000077012 11 1 0.000002521 0.000011539 -0.000051417 12 6 -0.000001191 0.000002166 -0.000045919 13 6 -0.000060696 -0.000015618 0.000023099 14 1 0.000039337 -0.000008178 -0.000007480 15 1 0.000013018 0.000034788 -0.000008595 16 1 -0.000016361 -0.000017545 -0.000003156 17 1 0.000023688 -0.000031407 0.000007907 18 1 0.000061344 0.000019964 0.000024833 19 1 0.000052432 -0.000006844 0.000022817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267909 RMS 0.000065468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083233 RMS 0.000024667 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -1.27D-05 DEPred=-1.20D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4853D-01 4.1887D-01 Trust test= 1.06D+00 RLast= 1.40D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00473 0.00700 0.01102 0.01587 Eigenvalues --- 0.02374 0.02857 0.03010 0.04413 0.04597 Eigenvalues --- 0.05148 0.05329 0.05958 0.06019 0.06260 Eigenvalues --- 0.06808 0.06978 0.07114 0.07140 0.08108 Eigenvalues --- 0.08348 0.08990 0.10023 0.11332 0.15946 Eigenvalues --- 0.16000 0.16018 0.16060 0.20772 0.21951 Eigenvalues --- 0.23563 0.24826 0.27047 0.27477 0.28446 Eigenvalues --- 0.30586 0.31071 0.31800 0.31901 0.31923 Eigenvalues --- 0.31951 0.31996 0.32025 0.32067 0.32145 Eigenvalues --- 0.32189 0.32227 0.32801 0.33410 0.36247 Eigenvalues --- 0.60772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.59414322D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.06290 -0.04347 -0.21694 0.24419 -0.04669 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00120183 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87475 0.00004 -0.00004 0.00014 0.00010 2.87485 R2 2.90566 0.00007 0.00025 0.00005 0.00030 2.90596 R3 2.07308 -0.00003 -0.00005 -0.00004 -0.00009 2.07299 R4 2.06325 -0.00005 -0.00016 -0.00001 -0.00017 2.06308 R5 2.88174 -0.00001 -0.00023 0.00015 -0.00007 2.88166 R6 2.51775 -0.00002 0.00014 -0.00012 0.00002 2.51778 R7 2.91417 0.00008 0.00031 0.00011 0.00042 2.91459 R8 2.07073 -0.00005 -0.00011 -0.00006 -0.00017 2.07056 R9 2.06448 -0.00004 -0.00017 0.00004 -0.00013 2.06435 R10 2.90455 -0.00002 -0.00006 -0.00008 -0.00014 2.90440 R11 2.06260 -0.00002 -0.00007 0.00002 -0.00005 2.06255 R12 2.06830 -0.00001 0.00004 -0.00004 -0.00000 2.06829 R13 2.06904 -0.00000 0.00002 0.00000 0.00002 2.06907 R14 2.06296 -0.00005 -0.00004 -0.00008 -0.00012 2.06284 R15 2.83771 0.00001 0.00006 -0.00002 0.00004 2.83775 R16 2.05760 -0.00002 -0.00011 0.00003 -0.00008 2.05753 R17 2.07007 -0.00003 -0.00008 0.00000 -0.00008 2.06999 R18 2.07047 -0.00004 -0.00007 -0.00004 -0.00011 2.07036 R19 2.06111 -0.00002 -0.00004 0.00001 -0.00003 2.06108 A1 1.82160 -0.00004 -0.00029 -0.00014 -0.00040 1.82119 A2 1.91587 0.00002 -0.00024 0.00015 -0.00009 1.91578 A3 1.96693 0.00002 0.00028 -0.00004 0.00023 1.96716 A4 1.90674 -0.00002 -0.00029 -0.00015 -0.00045 1.90629 A5 1.98413 0.00001 -0.00019 0.00021 0.00002 1.98415 A6 1.86814 0.00002 0.00068 -0.00004 0.00064 1.86878 A7 1.89159 0.00003 0.00008 0.00005 0.00017 1.89176 A8 2.18119 -0.00008 -0.00016 -0.00018 -0.00036 2.18084 A9 2.21012 0.00005 0.00008 0.00013 0.00020 2.21032 A10 1.83254 0.00001 -0.00005 -0.00001 -0.00003 1.83250 A11 1.91795 0.00002 0.00002 0.00019 0.00021 1.91816 A12 1.96721 0.00001 -0.00024 0.00029 0.00004 1.96725 A13 1.92348 -0.00005 -0.00024 -0.00030 -0.00055 1.92293 A14 1.96384 -0.00001 -0.00036 0.00010 -0.00027 1.96357 A15 1.85971 0.00003 0.00085 -0.00027 0.00058 1.86029 A16 1.81600 -0.00002 -0.00004 -0.00011 -0.00014 1.81586 A17 1.96851 -0.00000 0.00036 -0.00035 0.00000 1.96851 A18 1.91828 -0.00002 -0.00010 -0.00026 -0.00036 1.91792 A19 1.97565 0.00003 0.00009 0.00024 0.00032 1.97597 A20 1.91073 0.00002 -0.00021 0.00038 0.00017 1.91089 A21 1.87432 -0.00000 -0.00011 0.00011 -0.00000 1.87432 A22 1.80077 0.00004 -0.00012 0.00021 0.00010 1.80087 A23 1.91915 -0.00003 -0.00052 -0.00009 -0.00061 1.91854 A24 1.97371 -0.00002 0.00052 -0.00040 0.00012 1.97383 A25 1.91741 0.00000 -0.00008 0.00006 -0.00002 1.91739 A26 1.97431 -0.00000 0.00018 0.00015 0.00032 1.97463 A27 1.87799 0.00001 -0.00001 0.00006 0.00006 1.87805 A28 2.20475 0.00004 0.00009 0.00009 0.00018 2.20493 A29 2.06035 -0.00002 -0.00006 -0.00005 -0.00011 2.06025 A30 2.01808 -0.00002 -0.00004 -0.00003 -0.00007 2.01801 A31 1.93839 0.00000 0.00007 -0.00003 0.00004 1.93844 A32 1.94000 0.00001 0.00000 0.00005 0.00005 1.94005 A33 1.96020 0.00000 0.00000 -0.00004 -0.00003 1.96017 A34 1.85633 0.00000 0.00040 -0.00021 0.00019 1.85652 A35 1.88238 -0.00001 -0.00019 0.00007 -0.00012 1.88225 A36 1.88216 -0.00001 -0.00028 0.00015 -0.00013 1.88202 D1 -0.31148 0.00001 -0.00115 0.00025 -0.00090 -0.31238 D2 2.80635 0.00002 -0.00095 0.00032 -0.00063 2.80572 D3 1.73025 -0.00003 -0.00175 0.00006 -0.00168 1.72857 D4 -1.43510 -0.00003 -0.00156 0.00014 -0.00141 -1.43652 D5 -2.47256 0.00002 -0.00088 0.00010 -0.00078 -2.47335 D6 0.64527 0.00002 -0.00069 0.00018 -0.00052 0.64476 D7 0.60683 -0.00000 0.00080 -0.00007 0.00074 0.60757 D8 -1.43770 -0.00001 0.00120 -0.00021 0.00099 -1.43672 D9 2.74588 0.00001 0.00122 0.00004 0.00126 2.74714 D10 -1.44121 0.00001 0.00137 -0.00010 0.00127 -1.43994 D11 2.79745 0.00001 0.00176 -0.00025 0.00151 2.79896 D12 0.69784 0.00003 0.00179 0.00000 0.00179 0.69963 D13 2.75677 -0.00001 0.00084 -0.00009 0.00076 2.75753 D14 0.71224 -0.00001 0.00123 -0.00023 0.00100 0.71324 D15 -1.38736 0.00001 0.00126 0.00002 0.00128 -1.38608 D16 -0.10651 0.00001 0.00106 -0.00024 0.00083 -0.10568 D17 1.96176 -0.00004 0.00076 -0.00050 0.00026 1.96202 D18 -2.25009 0.00002 0.00168 -0.00052 0.00116 -2.24893 D19 3.05934 0.00001 0.00087 -0.00031 0.00056 3.05990 D20 -1.15557 -0.00004 0.00056 -0.00057 -0.00000 -1.15558 D21 0.91576 0.00001 0.00149 -0.00059 0.00089 0.91665 D22 -3.13990 -0.00000 0.00003 -0.00034 -0.00030 -3.14020 D23 -0.00053 -0.00000 -0.00018 0.00010 -0.00008 -0.00060 D24 -0.02640 -0.00000 0.00026 -0.00025 0.00001 -0.02639 D25 3.11297 0.00000 0.00005 0.00019 0.00024 3.11321 D26 0.48368 -0.00001 -0.00051 0.00014 -0.00036 0.48332 D27 2.63149 0.00001 -0.00021 0.00016 -0.00006 2.63143 D28 -1.56082 -0.00001 -0.00019 -0.00012 -0.00031 -1.56113 D29 -1.58086 -0.00001 -0.00038 0.00007 -0.00031 -1.58117 D30 0.56695 0.00001 -0.00009 0.00009 -0.00000 0.56695 D31 2.65783 -0.00001 -0.00006 -0.00019 -0.00026 2.65757 D32 2.62943 -0.00000 -0.00105 0.00055 -0.00050 2.62894 D33 -1.50594 0.00001 -0.00076 0.00056 -0.00019 -1.50613 D34 0.58493 -0.00001 -0.00073 0.00029 -0.00044 0.58449 D35 -0.67654 0.00001 -0.00017 -0.00009 -0.00027 -0.67681 D36 1.36922 -0.00001 -0.00088 -0.00006 -0.00093 1.36829 D37 -2.81519 0.00000 -0.00082 0.00017 -0.00066 -2.81585 D38 -2.81968 0.00001 -0.00064 0.00029 -0.00036 -2.82004 D39 -0.77391 -0.00001 -0.00135 0.00032 -0.00103 -0.77494 D40 1.32486 0.00001 -0.00129 0.00055 -0.00075 1.32411 D41 1.37319 -0.00001 -0.00041 -0.00027 -0.00068 1.37251 D42 -2.86423 -0.00003 -0.00111 -0.00024 -0.00135 -2.86558 D43 -0.76545 -0.00002 -0.00106 -0.00001 -0.00107 -0.76653 D44 2.12939 -0.00002 -0.00129 -0.00172 -0.00301 2.12638 D45 -2.09070 -0.00001 -0.00074 -0.00197 -0.00271 -2.09340 D46 0.01977 -0.00001 -0.00110 -0.00177 -0.00286 0.01691 D47 -1.01003 -0.00003 -0.00108 -0.00215 -0.00323 -1.01326 D48 1.05307 -0.00001 -0.00053 -0.00240 -0.00293 1.05014 D49 -3.11965 -0.00002 -0.00089 -0.00219 -0.00308 -3.12273 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005553 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-3.747694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004734 0.074390 0.004073 2 6 0 -0.015739 0.036103 1.524856 3 6 0 1.426440 0.085949 2.017795 4 6 0 2.287711 -0.002577 0.741405 5 6 0 1.394690 0.601973 -0.353689 6 1 0 1.410274 1.694621 -0.285198 7 1 0 1.709742 0.329908 -1.362815 8 1 0 3.247874 0.506344 0.843186 9 1 0 2.496431 -1.050656 0.505015 10 1 0 1.611723 1.034687 2.533659 11 1 0 1.655552 -0.707652 2.732679 12 6 0 -1.113051 -0.004231 2.279465 13 6 0 -1.160114 -0.041033 3.779950 14 1 0 -1.728869 0.806798 4.176915 15 1 0 -1.664152 -0.945621 4.137686 16 1 0 -0.165249 -0.014394 4.226164 17 1 0 -2.079367 -0.009976 1.777791 18 1 0 -0.120246 -0.941486 -0.393444 19 1 0 -0.818247 0.674389 -0.408333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521305 0.000000 3 C 2.470519 1.524911 0.000000 4 C 2.409333 2.433346 1.542334 0.000000 5 C 1.537766 2.416289 2.427185 1.536945 0.000000 6 H 2.170500 2.839100 2.809245 2.168937 1.094903 7 H 2.207510 3.376722 3.401220 2.207337 1.091610 8 H 3.386762 3.367042 2.207727 1.091454 2.208155 9 H 2.787920 2.920979 2.173764 1.094493 2.163883 10 H 3.151810 2.159510 1.095696 2.178313 2.927648 11 H 3.288377 2.192081 1.092407 2.204978 3.362861 12 C 2.532184 1.332349 2.554529 3.732400 3.686428 13 C 3.950376 2.530018 3.132344 4.595839 4.901781 14 H 4.574022 3.249954 3.890681 5.347030 5.506810 15 H 4.569557 3.241594 3.887138 5.295402 5.650134 16 H 4.226074 2.705913 2.724048 4.261537 4.877333 17 H 2.730805 2.079582 3.515322 4.488377 4.121500 18 H 1.096981 2.155569 3.043342 2.822710 2.163071 19 H 1.091733 2.188298 3.357228 3.380408 2.214796 6 7 8 9 10 6 H 0.000000 7 H 1.764477 0.000000 8 H 2.462118 2.695074 0.000000 9 H 3.056259 2.452270 1.761612 0.000000 10 H 2.902076 3.960913 2.411190 3.040848 0.000000 11 H 3.865055 4.225226 2.753082 2.405663 1.754216 12 C 3.978789 4.620174 4.619659 4.155963 2.927175 13 C 5.113200 5.900992 5.324901 5.011472 3.223894 14 H 5.527468 6.537590 5.997666 5.897978 3.729849 15 H 5.998739 6.577663 6.090151 5.524290 4.150407 16 H 5.074977 5.905152 4.833748 4.690983 2.668852 17 H 4.397632 4.933181 5.433192 4.862191 3.909834 18 H 3.050125 2.430016 3.869070 2.768780 3.933561 19 H 2.454046 2.724047 4.257685 3.846697 3.832738 11 12 13 14 15 11 H 0.000000 12 C 2.892293 0.000000 13 C 3.077195 1.501674 0.000000 14 H 3.979156 2.153444 1.095391 0.000000 15 H 3.612632 2.154742 1.095586 1.754052 0.000000 16 H 2.454877 2.165195 1.090676 1.766830 1.766840 17 H 3.917675 1.088796 2.203323 2.558470 2.572341 18 H 3.602885 3.001424 4.394241 5.150956 4.786941 19 H 4.230328 2.787775 4.262677 4.676673 4.899620 16 17 18 19 16 H 0.000000 17 H 3.107797 0.000000 18 H 4.711932 3.069222 0.000000 19 H 4.730686 2.614941 1.760249 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 0.827606 1.250741 -0.164947 2 6 0 -0.338623 0.279149 -0.063525 3 6 0 0.220949 -1.136711 0.023490 4 6 0 1.740747 -0.978744 -0.186410 5 6 0 2.041548 0.440861 0.319990 6 1 0 2.079898 0.445079 1.414213 7 1 0 2.992133 0.834107 -0.045192 8 1 0 2.320431 -1.749608 0.324480 9 1 0 1.978089 -1.043885 -1.252871 10 1 0 0.018073 -1.557712 1.014524 11 1 0 -0.233122 -1.815103 -0.702429 12 6 0 -1.623496 0.629905 -0.028517 13 6 0 -2.797454 -0.301009 0.072718 14 1 0 -3.403965 -0.075127 0.956461 15 1 0 -3.461271 -0.195829 -0.792494 16 1 0 -2.492735 -1.346413 0.134768 17 1 0 -1.866087 1.690313 -0.075004 18 1 0 0.980586 1.538650 -1.212359 19 1 0 0.660309 2.170380 0.399105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7327770 1.7402235 1.4138609 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 300.9528329187 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 0.827606 1.250741 -0.164947 2 C 2 1.9255 1.100 -0.338623 0.279149 -0.063525 3 C 3 1.9255 1.100 0.220949 -1.136711 0.023490 4 C 4 1.9255 1.100 1.740747 -0.978744 -0.186410 5 C 5 1.9255 1.100 2.041548 0.440861 0.319990 6 H 6 1.4430 1.100 2.079898 0.445079 1.414213 7 H 7 1.4430 1.100 2.992133 0.834107 -0.045192 8 H 8 1.4430 1.100 2.320431 -1.749608 0.324480 9 H 9 1.4430 1.100 1.978089 -1.043885 -1.252871 10 H 10 1.4430 1.100 0.018073 -1.557712 1.014524 11 H 11 1.4430 1.100 -0.233122 -1.815103 -0.702429 12 C 12 1.9255 1.100 -1.623496 0.629905 -0.028517 13 C 13 1.9255 1.100 -2.797454 -0.301009 0.072718 14 H 14 1.4430 1.100 -3.403965 -0.075127 0.956461 15 H 15 1.4430 1.100 -3.461271 -0.195829 -0.792494 16 H 16 1.4430 1.100 -2.492735 -1.346413 0.134768 17 H 17 1.4430 1.100 -1.866087 1.690313 -0.075004 18 H 18 1.4430 1.100 0.980586 1.538650 -1.212359 19 H 19 1.4430 1.100 0.660309 2.170380 0.399105 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.89D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000035 0.000010 -0.000048 Ang= -0.01 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= 6023667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1413. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1400 1199. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1413. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1410 164. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041659429 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 -0.000030120 -0.000003573 -0.000028137 2 6 0.000000281 0.000014920 0.000043834 3 6 -0.000033476 0.000000872 0.000031985 4 6 0.000000807 0.000001757 -0.000075875 5 6 0.000047169 0.000000406 0.000017095 6 1 0.000002833 0.000000317 0.000002126 7 1 -0.000012644 0.000004158 0.000004363 8 1 -0.000012460 -0.000003964 0.000012176 9 1 0.000000583 0.000005431 0.000005396 10 1 0.000003218 -0.000003946 -0.000001715 11 1 0.000003460 0.000013645 0.000004405 12 6 0.000020224 -0.000018700 -0.000012048 13 6 0.000000520 -0.000005241 -0.000002640 14 1 0.000007703 0.000006021 0.000005682 15 1 -0.000013947 0.000017662 -0.000010320 16 1 0.000004208 -0.000008943 -0.000002666 17 1 -0.000000473 -0.000019852 -0.000003472 18 1 0.000001502 0.000003813 0.000005590 19 1 0.000010611 -0.000004782 0.000004222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075875 RMS 0.000017524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036807 RMS 0.000008313 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -5.43D-07 DEPred=-3.75D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.35D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00340 0.00554 0.01124 0.01597 Eigenvalues --- 0.02415 0.02857 0.02992 0.04501 0.04598 Eigenvalues --- 0.05163 0.05516 0.05971 0.06072 0.06529 Eigenvalues --- 0.06810 0.06979 0.07041 0.07230 0.08267 Eigenvalues --- 0.08410 0.08986 0.10032 0.11345 0.15961 Eigenvalues --- 0.16016 0.16052 0.16082 0.21202 0.22020 Eigenvalues --- 0.23538 0.24549 0.27046 0.27250 0.28289 Eigenvalues --- 0.30691 0.30850 0.31858 0.31905 0.31928 Eigenvalues --- 0.31979 0.32012 0.32036 0.32097 0.32139 Eigenvalues --- 0.32189 0.32232 0.32785 0.33448 0.35967 Eigenvalues --- 0.61182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.58831484D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.54844 -1.41495 -0.30496 -0.04693 0.50572 RFO-DIIS coefs: -0.28732 0.00000 Iteration 1 RMS(Cart)= 0.00143226 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87485 0.00002 0.00040 -0.00024 0.00015 2.87500 R2 2.90596 0.00001 0.00052 -0.00034 0.00019 2.90614 R3 2.07299 -0.00001 -0.00028 0.00022 -0.00005 2.07294 R4 2.06308 -0.00001 -0.00042 0.00030 -0.00011 2.06296 R5 2.88166 -0.00001 0.00008 -0.00018 -0.00011 2.88156 R6 2.51778 -0.00003 -0.00004 -0.00003 -0.00007 2.51771 R7 2.91459 0.00004 0.00077 -0.00043 0.00035 2.91494 R8 2.07056 -0.00000 -0.00038 0.00032 -0.00006 2.07050 R9 2.06435 -0.00001 -0.00030 0.00024 -0.00006 2.06429 R10 2.90440 -0.00003 -0.00038 0.00010 -0.00027 2.90413 R11 2.06255 -0.00001 -0.00021 0.00013 -0.00007 2.06248 R12 2.06829 -0.00001 -0.00021 0.00019 -0.00002 2.06827 R13 2.06907 -0.00000 -0.00015 0.00016 0.00001 2.06908 R14 2.06284 -0.00001 -0.00030 0.00023 -0.00007 2.06277 R15 2.83775 -0.00001 0.00004 -0.00008 -0.00004 2.83771 R16 2.05753 0.00000 -0.00014 0.00013 -0.00002 2.05751 R17 2.06999 0.00000 -0.00021 0.00021 0.00000 2.06999 R18 2.07036 -0.00001 -0.00027 0.00018 -0.00010 2.07026 R19 2.06108 0.00000 -0.00018 0.00018 0.00000 2.06108 A1 1.82119 -0.00000 -0.00010 -0.00003 -0.00017 1.82102 A2 1.91578 0.00000 0.00006 -0.00013 -0.00007 1.91571 A3 1.96716 -0.00000 0.00005 0.00002 0.00010 1.96726 A4 1.90629 -0.00000 -0.00066 0.00050 -0.00015 1.90615 A5 1.98415 0.00000 0.00010 -0.00011 0.00001 1.98416 A6 1.86878 0.00000 0.00050 -0.00023 0.00026 1.86905 A7 1.89176 0.00000 -0.00002 0.00009 0.00003 1.89179 A8 2.18084 -0.00001 -0.00039 0.00017 -0.00019 2.18064 A9 2.21032 0.00001 0.00040 -0.00027 0.00016 2.21048 A10 1.83250 -0.00001 0.00007 -0.00019 -0.00015 1.83235 A11 1.91816 0.00001 0.00030 -0.00019 0.00013 1.91829 A12 1.96725 0.00000 0.00023 -0.00008 0.00015 1.96740 A13 1.92293 -0.00000 -0.00076 0.00052 -0.00023 1.92269 A14 1.96357 0.00001 -0.00008 0.00007 -0.00000 1.96357 A15 1.86029 -0.00001 0.00021 -0.00011 0.00010 1.86039 A16 1.81586 0.00001 -0.00020 0.00005 -0.00018 1.81568 A17 1.96851 -0.00001 -0.00016 -0.00009 -0.00023 1.96828 A18 1.91792 -0.00000 -0.00040 0.00032 -0.00007 1.91785 A19 1.97597 -0.00000 0.00046 -0.00028 0.00018 1.97615 A20 1.91089 0.00000 0.00026 -0.00003 0.00025 1.91114 A21 1.87432 0.00000 0.00002 0.00004 0.00005 1.87437 A22 1.80087 -0.00000 0.00015 -0.00023 -0.00009 1.80078 A23 1.91854 0.00000 -0.00068 0.00055 -0.00013 1.91841 A24 1.97383 -0.00001 0.00008 -0.00019 -0.00011 1.97372 A25 1.91739 -0.00000 -0.00018 0.00018 -0.00001 1.91738 A26 1.97463 0.00001 0.00053 -0.00026 0.00028 1.97491 A27 1.87805 -0.00000 0.00006 -0.00001 0.00005 1.87809 A28 2.20493 0.00000 0.00039 -0.00032 0.00007 2.20500 A29 2.06025 -0.00000 -0.00017 0.00012 -0.00006 2.06019 A30 2.01801 0.00000 -0.00022 0.00020 -0.00001 2.01799 A31 1.93844 0.00001 0.00016 -0.00007 0.00008 1.93852 A32 1.94005 -0.00001 0.00019 -0.00027 -0.00007 1.93998 A33 1.96017 -0.00000 -0.00016 0.00012 -0.00004 1.96013 A34 1.85652 -0.00000 -0.00009 0.00008 -0.00000 1.85652 A35 1.88225 -0.00000 -0.00008 0.00003 -0.00005 1.88220 A36 1.88202 0.00001 -0.00003 0.00012 0.00009 1.88211 D1 -0.31238 0.00000 0.00016 -0.00010 0.00005 -0.31233 D2 2.80572 0.00000 0.00019 -0.00017 0.00002 2.80574 D3 1.72857 0.00000 -0.00064 0.00040 -0.00025 1.72832 D4 -1.43652 0.00000 -0.00061 0.00034 -0.00028 -1.43679 D5 -2.47335 0.00000 0.00007 0.00003 0.00010 -2.47325 D6 0.64476 0.00000 0.00009 -0.00003 0.00007 0.64483 D7 0.60757 0.00000 0.00025 0.00022 0.00046 0.60803 D8 -1.43672 0.00000 0.00069 -0.00011 0.00058 -1.43614 D9 2.74714 0.00001 0.00104 -0.00035 0.00068 2.74782 D10 -1.43994 0.00000 0.00056 0.00016 0.00071 -1.43923 D11 2.79896 0.00000 0.00099 -0.00017 0.00082 2.79978 D12 0.69963 0.00000 0.00134 -0.00042 0.00092 0.70056 D13 2.75753 -0.00000 0.00031 0.00017 0.00047 2.75800 D14 0.71324 0.00000 0.00075 -0.00016 0.00058 0.71382 D15 -1.38608 0.00000 0.00110 -0.00041 0.00069 -1.38540 D16 -0.10568 -0.00000 -0.00028 -0.00019 -0.00045 -0.10613 D17 1.96202 -0.00000 -0.00097 0.00022 -0.00074 1.96128 D18 -2.24893 -0.00000 -0.00035 -0.00009 -0.00043 -2.24936 D19 3.05990 0.00000 -0.00030 -0.00013 -0.00041 3.05949 D20 -1.15558 -0.00000 -0.00099 0.00028 -0.00071 -1.15628 D21 0.91665 -0.00000 -0.00037 -0.00003 -0.00040 0.91626 D22 -3.14020 0.00000 -0.00021 0.00041 0.00019 -3.14001 D23 -0.00060 0.00000 0.00018 -0.00024 -0.00006 -0.00067 D24 -0.02639 0.00000 -0.00019 0.00034 0.00015 -0.02624 D25 3.11321 -0.00000 0.00020 -0.00031 -0.00010 3.11311 D26 0.48332 0.00001 0.00039 0.00035 0.00075 0.48407 D27 2.63143 0.00001 0.00073 -0.00000 0.00073 2.63216 D28 -1.56113 -0.00000 0.00037 0.00021 0.00059 -1.56054 D29 -1.58117 0.00000 0.00036 0.00043 0.00080 -1.58037 D30 0.56695 0.00000 0.00071 0.00007 0.00078 0.56772 D31 2.65757 -0.00000 0.00035 0.00028 0.00064 2.65821 D32 2.62894 0.00001 0.00066 0.00017 0.00083 2.62977 D33 -1.50613 0.00001 0.00100 -0.00019 0.00081 -1.50533 D34 0.58449 0.00000 0.00064 0.00003 0.00067 0.58516 D35 -0.67681 -0.00000 -0.00033 -0.00042 -0.00075 -0.67756 D36 1.36829 -0.00000 -0.00112 0.00017 -0.00095 1.36734 D37 -2.81585 0.00000 -0.00082 0.00011 -0.00071 -2.81656 D38 -2.82004 0.00000 -0.00027 -0.00018 -0.00045 -2.82049 D39 -0.77494 0.00000 -0.00106 0.00041 -0.00065 -0.77559 D40 1.32411 0.00001 -0.00076 0.00035 -0.00041 1.32370 D41 1.37251 -0.00000 -0.00078 -0.00003 -0.00081 1.37170 D42 -2.86558 -0.00000 -0.00156 0.00056 -0.00101 -2.86658 D43 -0.76653 0.00000 -0.00126 0.00050 -0.00077 -0.76730 D44 2.12638 -0.00001 -0.00392 -0.00071 -0.00463 2.12175 D45 -2.09340 -0.00002 -0.00381 -0.00082 -0.00463 -2.09803 D46 0.01691 -0.00001 -0.00381 -0.00078 -0.00460 0.01232 D47 -1.01326 -0.00001 -0.00430 -0.00007 -0.00438 -1.01764 D48 1.05014 -0.00001 -0.00419 -0.00019 -0.00438 1.04576 D49 -3.12273 -0.00001 -0.00420 -0.00015 -0.00434 -3.12707 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007958 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-1.603921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004707 0.074024 0.004114 2 6 0 -0.015576 0.035897 1.524981 3 6 0 1.426549 0.086496 2.017827 4 6 0 2.287717 -0.002440 0.741174 5 6 0 1.394608 0.602229 -0.353581 6 1 0 1.409737 1.694855 -0.284535 7 1 0 1.709468 0.330777 -1.362891 8 1 0 3.247939 0.506282 0.842988 9 1 0 2.496193 -1.050613 0.505034 10 1 0 1.611739 1.035631 2.532924 11 1 0 1.656107 -0.706574 2.733105 12 6 0 -1.112927 -0.004853 2.279448 13 6 0 -1.160255 -0.041286 3.779914 14 1 0 -1.725573 0.808871 4.176819 15 1 0 -1.667984 -0.943755 4.137622 16 1 0 -0.165307 -0.018606 4.226167 17 1 0 -2.079149 -0.011023 1.777616 18 1 0 -0.119501 -0.941984 -0.393197 19 1 0 -0.818407 0.673607 -0.408369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521384 0.000000 3 C 2.470565 1.524855 0.000000 4 C 2.409214 2.433307 1.542518 0.000000 5 C 1.537865 2.416267 2.427050 1.536801 0.000000 6 H 2.170498 2.838663 2.808553 2.168811 1.094910 7 H 2.207492 3.376764 3.401318 2.207373 1.091572 8 H 3.386777 3.367032 2.207697 1.091416 2.208126 9 H 2.787513 2.920578 2.173867 1.094482 2.163931 10 H 3.151582 2.159530 1.095663 2.178281 2.926926 11 H 3.288621 2.192111 1.092374 2.205113 3.362882 12 C 2.532098 1.332314 2.554551 3.732382 3.686342 13 C 3.950348 2.530013 3.132545 4.596081 4.901756 14 H 4.573057 3.248664 3.888309 5.344939 5.504793 15 H 4.570367 3.242848 3.889870 5.298066 5.651587 16 H 4.226122 2.705882 2.724302 4.261780 4.877793 17 H 2.730541 2.079509 3.515271 4.488185 4.121294 18 H 1.096953 2.155565 3.043202 2.822099 2.163028 19 H 1.091673 2.188391 3.357224 3.380311 2.214843 6 7 8 9 10 6 H 0.000000 7 H 1.764482 0.000000 8 H 2.462316 2.695106 0.000000 9 H 3.056371 2.452819 1.761607 0.000000 10 H 2.900596 3.960271 2.411067 3.040890 0.000000 11 H 3.864415 4.225651 2.752724 2.405911 1.754229 12 C 3.978297 4.620086 4.619722 4.155467 2.927569 13 C 5.112610 5.901032 5.325179 5.011306 3.224699 14 H 5.524383 6.535783 5.995148 5.896014 3.727124 15 H 5.999175 6.579306 6.092907 5.526978 4.153265 16 H 5.075741 5.905457 4.834424 4.689931 2.671400 17 H 4.397137 4.932872 5.433139 4.861478 3.910067 18 H 3.050131 2.430094 3.868499 2.767756 3.933236 19 H 2.454161 2.723747 4.257823 3.846273 3.832476 11 12 13 14 15 11 H 0.000000 12 C 2.892363 0.000000 13 C 3.077387 1.501654 0.000000 14 H 3.977014 2.153485 1.095392 0.000000 15 H 3.616421 2.154632 1.095534 1.754010 0.000000 16 H 2.453586 2.165153 1.090677 1.766799 1.766856 17 H 3.917765 1.088787 2.203288 2.559964 2.570734 18 H 3.603050 3.001357 4.394233 5.150729 4.788124 19 H 4.230482 2.787725 4.262586 4.676023 4.899355 16 17 18 19 16 H 0.000000 17 H 3.107772 0.000000 18 H 4.710972 3.069094 0.000000 19 H 4.731239 2.614712 1.760351 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 0.827510 1.250765 -0.164951 2 6 0 -0.338649 0.278964 -0.063545 3 6 0 0.221058 -1.136769 0.023693 4 6 0 1.740931 -0.978473 -0.186759 5 6 0 2.041450 0.440832 0.320215 6 1 0 2.079205 0.444688 1.414467 7 1 0 2.992045 0.834517 -0.044352 8 1 0 2.320689 -1.749564 0.323621 9 1 0 1.977801 -1.043244 -1.253337 10 1 0 0.018855 -1.557509 1.014939 11 1 0 -0.233051 -1.815502 -0.701832 12 6 0 -1.623475 0.629776 -0.028706 13 6 0 -2.797528 -0.300963 0.072728 14 1 0 -3.401509 -0.077840 0.958903 15 1 0 -3.463650 -0.192567 -0.790248 16 1 0 -2.493045 -1.346685 0.130468 17 1 0 -1.865946 1.690200 -0.075262 18 1 0 0.980663 1.538329 -1.212404 19 1 0 0.660161 2.170388 0.398998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7330863 1.7401746 1.4138863 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 300.9547258849 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 0.827510 1.250765 -0.164951 2 C 2 1.9255 1.100 -0.338649 0.278964 -0.063545 3 C 3 1.9255 1.100 0.221058 -1.136769 0.023693 4 C 4 1.9255 1.100 1.740931 -0.978473 -0.186759 5 C 5 1.9255 1.100 2.041450 0.440832 0.320215 6 H 6 1.4430 1.100 2.079205 0.444688 1.414467 7 H 7 1.4430 1.100 2.992045 0.834517 -0.044352 8 H 8 1.4430 1.100 2.320689 -1.749564 0.323621 9 H 9 1.4430 1.100 1.977801 -1.043244 -1.253337 10 H 10 1.4430 1.100 0.018855 -1.557509 1.014939 11 H 11 1.4430 1.100 -0.233051 -1.815502 -0.701832 12 C 12 1.9255 1.100 -1.623475 0.629776 -0.028706 13 C 13 1.9255 1.100 -2.797528 -0.300963 0.072728 14 H 14 1.4430 1.100 -3.401509 -0.077840 0.958903 15 H 15 1.4430 1.100 -3.463650 -0.192567 -0.790248 16 H 16 1.4430 1.100 -2.493045 -1.346685 0.130468 17 H 17 1.4430 1.100 -1.865946 1.690200 -0.075262 18 H 18 1.4430 1.100 0.980663 1.538329 -1.212404 19 H 19 1.4430 1.100 0.660161 2.170388 0.398998 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.88D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000100 -0.000022 -0.000017 Ang= -0.01 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= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1405 277. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1411 194. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041659724 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000073061 0.000008322 0.000026731 2 6 -0.000013746 0.000017453 -0.000011951 3 6 0.000019447 -0.000019114 -0.000066291 4 6 -0.000022096 0.000004100 0.000048275 5 6 -0.000038885 0.000000016 0.000002553 6 1 0.000011259 -0.000001713 -0.000003993 7 1 0.000009431 -0.000006227 -0.000013091 8 1 0.000011914 0.000008511 -0.000001505 9 1 -0.000002557 0.000002248 -0.000009824 10 1 -0.000004977 0.000010021 0.000014687 11 1 0.000001731 0.000000578 0.000019677 12 6 -0.000004535 -0.000013835 0.000012181 13 6 0.000020394 -0.000005236 -0.000005014 14 1 -0.000001651 0.000014130 0.000007453 15 1 -0.000017814 -0.000000493 -0.000001397 16 1 0.000002966 -0.000004638 0.000001097 17 1 -0.000008074 -0.000015449 -0.000004180 18 1 -0.000017515 -0.000003031 -0.000009034 19 1 -0.000018352 0.000004357 -0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073061 RMS 0.000018874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028845 RMS 0.000007301 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -2.95D-07 DEPred=-1.60D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00154 0.00546 0.01119 0.01601 Eigenvalues --- 0.02374 0.02857 0.03028 0.04460 0.04592 Eigenvalues --- 0.05173 0.05547 0.05970 0.06052 0.06464 Eigenvalues --- 0.06827 0.06975 0.07125 0.07282 0.08303 Eigenvalues --- 0.08934 0.08991 0.10019 0.11336 0.15952 Eigenvalues --- 0.15998 0.16037 0.16062 0.21139 0.22223 Eigenvalues --- 0.23515 0.25352 0.27066 0.27833 0.29044 Eigenvalues --- 0.30770 0.31303 0.31823 0.31901 0.31929 Eigenvalues --- 0.31979 0.32008 0.32057 0.32113 0.32150 Eigenvalues --- 0.32193 0.32216 0.32793 0.33391 0.39208 Eigenvalues --- 0.61051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.66673431D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.56651 -0.18058 -0.35638 -0.02955 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00120030 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87500 -0.00001 0.00018 -0.00006 0.00012 2.87512 R2 2.90614 -0.00002 0.00026 -0.00014 0.00012 2.90626 R3 2.07294 0.00001 -0.00008 0.00004 -0.00004 2.07290 R4 2.06296 0.00002 -0.00015 0.00010 -0.00005 2.06292 R5 2.88156 0.00000 -0.00013 0.00006 -0.00007 2.88149 R6 2.51771 0.00001 -0.00002 -0.00002 -0.00003 2.51768 R7 2.91494 -0.00003 0.00033 -0.00023 0.00010 2.91504 R8 2.07050 0.00001 -0.00009 0.00007 -0.00002 2.07048 R9 2.06429 0.00001 -0.00012 0.00008 -0.00004 2.06425 R10 2.90413 0.00000 -0.00023 0.00010 -0.00013 2.90400 R11 2.06248 0.00001 -0.00007 0.00005 -0.00002 2.06246 R12 2.06827 0.00000 -0.00000 -0.00002 -0.00002 2.06825 R13 2.06908 -0.00000 0.00002 -0.00002 -0.00000 2.06908 R14 2.06277 0.00002 -0.00009 0.00006 -0.00003 2.06274 R15 2.83771 0.00000 -0.00000 -0.00001 -0.00001 2.83771 R16 2.05751 0.00001 -0.00005 0.00005 -0.00000 2.05751 R17 2.06999 0.00002 -0.00004 0.00006 0.00001 2.07000 R18 2.07026 0.00001 -0.00010 0.00004 -0.00006 2.07020 R19 2.06108 0.00000 -0.00001 0.00001 -0.00000 2.06108 A1 1.82102 0.00001 -0.00022 0.00022 -0.00001 1.82101 A2 1.91571 -0.00000 -0.00010 0.00006 -0.00005 1.91566 A3 1.96726 -0.00000 0.00015 -0.00012 0.00003 1.96729 A4 1.90615 0.00001 -0.00023 0.00015 -0.00008 1.90606 A5 1.98416 0.00000 -0.00008 0.00007 -0.00000 1.98415 A6 1.86905 -0.00001 0.00045 -0.00035 0.00010 1.86915 A7 1.89179 -0.00001 0.00010 -0.00006 0.00004 1.89183 A8 2.18064 0.00002 -0.00029 0.00015 -0.00013 2.18051 A9 2.21048 -0.00001 0.00019 -0.00010 0.00010 2.21058 A10 1.83235 0.00001 -0.00014 0.00009 -0.00006 1.83229 A11 1.91829 -0.00001 0.00011 -0.00010 0.00001 1.91830 A12 1.96740 -0.00000 0.00013 0.00002 0.00016 1.96756 A13 1.92269 0.00001 -0.00046 0.00021 -0.00025 1.92244 A14 1.96357 0.00000 -0.00006 0.00013 0.00007 1.96364 A15 1.86039 -0.00001 0.00040 -0.00034 0.00006 1.86045 A16 1.81568 0.00000 -0.00023 0.00013 -0.00010 1.81558 A17 1.96828 0.00000 -0.00006 -0.00002 -0.00008 1.96820 A18 1.91785 0.00000 -0.00019 0.00008 -0.00011 1.91774 A19 1.97615 -0.00000 0.00026 -0.00009 0.00017 1.97632 A20 1.91114 -0.00001 0.00018 -0.00010 0.00008 1.91122 A21 1.87437 0.00000 0.00003 0.00001 0.00004 1.87441 A22 1.80078 -0.00001 -0.00001 0.00007 0.00005 1.80084 A23 1.91841 0.00001 -0.00035 0.00026 -0.00009 1.91832 A24 1.97372 0.00000 0.00003 -0.00009 -0.00006 1.97366 A25 1.91738 -0.00000 -0.00005 -0.00002 -0.00007 1.91731 A26 1.97491 0.00000 0.00031 -0.00015 0.00016 1.97507 A27 1.87809 -0.00000 0.00004 -0.00004 -0.00000 1.87809 A28 2.20500 -0.00001 0.00013 -0.00008 0.00005 2.20505 A29 2.06019 0.00000 -0.00008 0.00005 -0.00004 2.06016 A30 2.01799 0.00000 -0.00005 0.00004 -0.00001 2.01798 A31 1.93852 0.00000 0.00006 -0.00002 0.00004 1.93855 A32 1.93998 -0.00000 -0.00001 -0.00003 -0.00004 1.93994 A33 1.96013 0.00000 -0.00003 0.00003 -0.00000 1.96013 A34 1.85652 -0.00000 0.00012 -0.00013 -0.00001 1.85651 A35 1.88220 -0.00000 -0.00010 0.00004 -0.00006 1.88214 A36 1.88211 0.00001 -0.00003 0.00011 0.00008 1.88219 D1 -0.31233 -0.00000 0.00034 0.00044 0.00078 -0.31156 D2 2.80574 0.00000 0.00066 0.00027 0.00093 2.80667 D3 1.72832 0.00001 -0.00010 0.00075 0.00065 1.72897 D4 -1.43679 0.00001 0.00022 0.00058 0.00081 -1.43599 D5 -2.47325 -0.00000 0.00050 0.00027 0.00077 -2.47248 D6 0.64483 -0.00000 0.00082 0.00010 0.00092 0.64575 D7 0.60803 -0.00000 0.00029 -0.00059 -0.00031 0.60773 D8 -1.43614 0.00000 0.00050 -0.00072 -0.00022 -1.43636 D9 2.74782 -0.00000 0.00068 -0.00078 -0.00011 2.74771 D10 -1.43923 -0.00001 0.00063 -0.00084 -0.00020 -1.43943 D11 2.79978 -0.00000 0.00085 -0.00097 -0.00011 2.79967 D12 0.70056 -0.00001 0.00103 -0.00103 -0.00000 0.70055 D13 2.75800 -0.00000 0.00027 -0.00055 -0.00027 2.75773 D14 0.71382 0.00000 0.00049 -0.00068 -0.00019 0.71364 D15 -1.38540 -0.00000 0.00067 -0.00074 -0.00007 -1.38547 D16 -0.10613 -0.00000 -0.00073 -0.00016 -0.00089 -0.10702 D17 1.96128 0.00001 -0.00130 0.00008 -0.00122 1.96006 D18 -2.24936 -0.00001 -0.00064 -0.00039 -0.00103 -2.25040 D19 3.05949 -0.00000 -0.00105 0.00000 -0.00104 3.05845 D20 -1.15628 0.00001 -0.00162 0.00025 -0.00137 -1.15765 D21 0.91626 -0.00001 -0.00096 -0.00023 -0.00119 0.91507 D22 -3.14001 0.00000 -0.00012 0.00017 0.00005 -3.13996 D23 -0.00067 0.00000 -0.00022 0.00013 -0.00009 -0.00076 D24 -0.02624 0.00000 0.00026 -0.00003 0.00023 -0.02600 D25 3.11311 0.00000 0.00016 -0.00007 0.00009 3.11320 D26 0.48407 -0.00000 0.00090 -0.00021 0.00069 0.48476 D27 2.63216 -0.00000 0.00104 -0.00025 0.00078 2.63294 D28 -1.56054 0.00000 0.00090 -0.00020 0.00070 -1.55983 D29 -1.58037 -0.00000 0.00109 -0.00025 0.00084 -1.57953 D30 0.56772 -0.00000 0.00122 -0.00029 0.00093 0.56865 D31 2.65821 0.00000 0.00109 -0.00024 0.00085 2.65906 D32 2.62977 0.00000 0.00094 -0.00005 0.00089 2.63066 D33 -1.50533 0.00000 0.00107 -0.00009 0.00098 -1.50434 D34 0.58516 0.00001 0.00094 -0.00004 0.00090 0.58606 D35 -0.67756 0.00000 -0.00075 0.00051 -0.00024 -0.67780 D36 1.36734 0.00001 -0.00118 0.00083 -0.00035 1.36699 D37 -2.81656 0.00000 -0.00096 0.00066 -0.00030 -2.81685 D38 -2.82049 -0.00000 -0.00067 0.00050 -0.00017 -2.82066 D39 -0.77559 0.00000 -0.00110 0.00082 -0.00028 -0.77587 D40 1.32370 -0.00000 -0.00088 0.00065 -0.00023 1.32347 D41 1.37170 0.00000 -0.00101 0.00062 -0.00038 1.37132 D42 -2.86658 0.00001 -0.00144 0.00095 -0.00049 -2.86708 D43 -0.76730 0.00000 -0.00121 0.00078 -0.00044 -0.76774 D44 2.12175 -0.00001 -0.00347 -0.00036 -0.00383 2.11792 D45 -2.09803 -0.00001 -0.00328 -0.00056 -0.00384 -2.10187 D46 0.01232 -0.00001 -0.00336 -0.00041 -0.00377 0.00855 D47 -1.01764 -0.00001 -0.00337 -0.00032 -0.00369 -1.02133 D48 1.04576 -0.00001 -0.00318 -0.00051 -0.00370 1.04206 D49 -3.12707 -0.00001 -0.00326 -0.00037 -0.00363 -3.13070 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006986 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.188900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004763 0.074195 0.004143 2 6 0 -0.015496 0.036038 1.525074 3 6 0 1.426584 0.087409 2.017853 4 6 0 2.287717 -0.002370 0.741170 5 6 0 1.394701 0.602102 -0.353672 6 1 0 1.409933 1.694735 -0.284787 7 1 0 1.709395 0.330487 -1.362970 8 1 0 3.248114 0.506026 0.842844 9 1 0 2.495772 -1.050740 0.505576 10 1 0 1.611640 1.037141 2.531872 11 1 0 1.656468 -0.704852 2.733890 12 6 0 -1.112850 -0.005484 2.279467 13 6 0 -1.160318 -0.041912 3.779924 14 1 0 -1.722999 0.809949 4.176940 15 1 0 -1.670855 -0.942816 4.137486 16 1 0 -0.165314 -0.022302 4.226196 17 1 0 -2.079019 -0.012228 1.777546 18 1 0 -0.119705 -0.941792 -0.393119 19 1 0 -0.818336 0.673952 -0.408274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521448 0.000000 3 C 2.470619 1.524816 0.000000 4 C 2.409260 2.433263 1.542572 0.000000 5 C 1.537926 2.416355 2.426945 1.536732 0.000000 6 H 2.170483 2.838788 2.808189 2.168700 1.094909 7 H 2.207492 3.376796 3.401329 2.207409 1.091554 8 H 3.386902 3.367117 2.207682 1.091406 2.208172 9 H 2.787398 2.920091 2.173828 1.094473 2.163921 10 H 3.151101 2.159495 1.095651 2.178136 2.926207 11 H 3.289091 2.192172 1.092352 2.205196 3.362989 12 C 2.532056 1.332298 2.554564 3.732321 3.686515 13 C 3.950355 2.530028 3.132679 4.596143 4.901989 14 H 4.572298 3.247599 3.886335 5.343241 5.503608 15 H 4.571072 3.243928 3.892087 5.299971 5.652867 16 H 4.226207 2.705903 2.724510 4.261827 4.878394 17 H 2.730378 2.079471 3.515243 4.488046 4.121435 18 H 1.096932 2.155569 3.043527 2.822199 2.163005 19 H 1.091649 2.188452 3.357052 3.380267 2.214876 6 7 8 9 10 6 H 0.000000 7 H 1.764463 0.000000 8 H 2.462416 2.695197 0.000000 9 H 3.056363 2.453088 1.761615 0.000000 10 H 2.899428 3.959635 2.411005 3.040857 0.000000 11 H 3.864092 4.225990 2.752384 2.406128 1.754241 12 C 3.978766 4.620097 4.619907 4.154684 2.928075 13 C 5.113121 5.901126 5.325500 5.010597 3.225793 14 H 5.523144 6.534663 5.993375 5.893989 3.725277 15 H 6.000369 6.580457 6.095086 5.528399 4.156080 16 H 5.077262 5.905741 4.835049 4.688505 2.674083 17 H 4.397695 4.932786 5.433287 4.860569 3.910390 18 H 3.050050 2.430003 3.868590 2.767715 3.933104 19 H 2.454064 2.723755 4.257877 3.846167 3.831599 11 12 13 14 15 11 H 0.000000 12 C 2.892186 0.000000 13 C 3.077005 1.501649 0.000000 14 H 3.974647 2.153513 1.095399 0.000000 15 H 3.619086 2.154576 1.095503 1.753985 0.000000 16 H 2.451886 2.165147 1.090677 1.766763 1.766881 17 H 3.917677 1.088786 2.203273 2.561214 2.569419 18 H 3.604042 3.000954 4.393967 5.150203 4.788784 19 H 4.230716 2.787889 4.262677 4.675585 4.899455 16 17 18 19 16 H 0.000000 17 H 3.107774 0.000000 18 H 4.710161 3.068353 0.000000 19 H 4.731757 2.614951 1.760382 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 0.827439 1.250856 -0.164573 2 6 0 -0.338671 0.278886 -0.063260 3 6 0 0.221124 -1.136753 0.024274 4 6 0 1.740902 -0.978406 -0.187223 5 6 0 2.041620 0.440737 0.319873 6 1 0 2.079742 0.444328 1.414112 7 1 0 2.992030 0.834624 -0.044904 8 1 0 2.320935 -1.749697 0.322520 9 1 0 1.976897 -1.042937 -1.254000 10 1 0 0.019858 -1.556927 1.015938 11 1 0 -0.233412 -1.815986 -0.700483 12 6 0 -1.623492 0.629701 -0.028896 13 6 0 -2.797615 -0.300947 0.072486 14 1 0 -3.399710 -0.080048 0.960509 15 1 0 -3.465462 -0.189996 -0.788791 16 1 0 -2.493332 -1.346908 0.126844 17 1 0 -1.865907 1.690125 -0.075711 18 1 0 0.980292 1.538779 -1.211948 19 1 0 0.660230 2.170201 0.399824 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7334079 1.7401098 1.4138407 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 300.9541043306 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 0.827439 1.250856 -0.164573 2 C 2 1.9255 1.100 -0.338671 0.278886 -0.063260 3 C 3 1.9255 1.100 0.221124 -1.136753 0.024274 4 C 4 1.9255 1.100 1.740902 -0.978406 -0.187223 5 C 5 1.9255 1.100 2.041620 0.440737 0.319873 6 H 6 1.4430 1.100 2.079742 0.444328 1.414112 7 H 7 1.4430 1.100 2.992030 0.834624 -0.044904 8 H 8 1.4430 1.100 2.320935 -1.749697 0.322520 9 H 9 1.4430 1.100 1.976897 -1.042937 -1.254000 10 H 10 1.4430 1.100 0.019858 -1.556927 1.015938 11 H 11 1.4430 1.100 -0.233412 -1.815986 -0.700483 12 C 12 1.9255 1.100 -1.623492 0.629701 -0.028896 13 C 13 1.9255 1.100 -2.797615 -0.300947 0.072486 14 H 14 1.4430 1.100 -3.399710 -0.080048 0.960509 15 H 15 1.4430 1.100 -3.465462 -0.189996 -0.788791 16 H 16 1.4430 1.100 -2.493332 -1.346908 0.126844 17 H 17 1.4430 1.100 -1.865907 1.690125 -0.075711 18 H 18 1.4430 1.100 0.980292 1.538779 -1.211948 19 H 19 1.4430 1.100 0.660230 2.170201 0.399824 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.88D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000041 -0.000001 Ang= -0.01 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1405 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1390 1181. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041659849 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000133174 -0.000000028 0.000054578 2 6 -0.000020071 0.000013505 -0.000040436 3 6 0.000045856 -0.000007457 -0.000109904 4 6 -0.000041572 -0.000020588 0.000099314 5 6 -0.000081238 0.000024288 0.000000190 6 1 0.000015931 0.000002498 -0.000009226 7 1 0.000020145 -0.000013109 -0.000019701 8 1 0.000015836 0.000015837 -0.000011839 9 1 0.000003103 -0.000004012 -0.000019715 10 1 -0.000011881 0.000017373 0.000030060 11 1 -0.000001205 -0.000007909 0.000025223 12 6 -0.000014932 -0.000014521 0.000026909 13 6 0.000028218 -0.000003954 -0.000008104 14 1 -0.000008015 0.000018116 0.000009000 15 1 -0.000017696 -0.000009911 0.000001701 16 1 0.000002755 -0.000001907 0.000002212 17 1 -0.000010968 -0.000008261 -0.000003216 18 1 -0.000030325 -0.000009372 -0.000015271 19 1 -0.000027114 0.000009411 -0.000011776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133174 RMS 0.000034062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052074 RMS 0.000012791 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -1.25D-07 DEPred=-1.19D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00118 0.00513 0.01110 0.01604 Eigenvalues --- 0.02362 0.02859 0.03032 0.04550 0.04594 Eigenvalues --- 0.05143 0.05329 0.05982 0.06067 0.06442 Eigenvalues --- 0.06817 0.06975 0.07129 0.07400 0.08277 Eigenvalues --- 0.08885 0.08995 0.10110 0.11331 0.15956 Eigenvalues --- 0.15994 0.16039 0.16065 0.21145 0.22183 Eigenvalues --- 0.23705 0.25566 0.27037 0.27613 0.29374 Eigenvalues --- 0.30845 0.31488 0.31819 0.31907 0.31935 Eigenvalues --- 0.31988 0.32008 0.32058 0.32134 0.32163 Eigenvalues --- 0.32193 0.32312 0.32810 0.33434 0.40308 Eigenvalues --- 0.64110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.89878672D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.43567 -2.00000 0.56433 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142072 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87512 -0.00002 0.00009 -0.00002 0.00007 2.87519 R2 2.90626 -0.00004 0.00006 -0.00011 -0.00005 2.90621 R3 2.07290 0.00002 -0.00003 0.00003 0.00000 2.07290 R4 2.06292 0.00003 -0.00000 0.00004 0.00004 2.06296 R5 2.88149 0.00000 -0.00004 0.00002 -0.00002 2.88146 R6 2.51768 0.00003 -0.00001 0.00000 -0.00000 2.51767 R7 2.91504 -0.00005 -0.00005 -0.00011 -0.00016 2.91488 R8 2.07048 0.00003 0.00000 0.00006 0.00006 2.07054 R9 2.06425 0.00002 -0.00002 0.00004 0.00002 2.06427 R10 2.90400 0.00002 -0.00004 0.00004 0.00001 2.90401 R11 2.06246 0.00002 0.00001 -0.00000 0.00001 2.06247 R12 2.06825 0.00001 -0.00001 0.00002 0.00001 2.06826 R13 2.06908 0.00000 -0.00001 0.00001 -0.00001 2.06907 R14 2.06274 0.00003 -0.00001 0.00002 0.00001 2.06275 R15 2.83771 0.00001 0.00001 -0.00001 -0.00000 2.83770 R16 2.05751 0.00001 0.00001 0.00002 0.00002 2.05753 R17 2.07000 0.00002 0.00002 0.00005 0.00006 2.07007 R18 2.07020 0.00002 -0.00003 0.00001 -0.00002 2.07018 R19 2.06108 0.00000 -0.00000 -0.00000 -0.00001 2.06108 A1 1.82101 0.00002 0.00008 0.00010 0.00018 1.82119 A2 1.91566 -0.00001 -0.00003 0.00008 0.00005 1.91571 A3 1.96729 -0.00001 -0.00001 -0.00009 -0.00010 1.96719 A4 1.90606 0.00001 -0.00003 0.00019 0.00016 1.90622 A5 1.98415 -0.00001 -0.00001 -0.00005 -0.00006 1.98409 A6 1.86915 -0.00001 -0.00000 -0.00020 -0.00020 1.86895 A7 1.89183 -0.00002 0.00004 -0.00007 -0.00004 1.89179 A8 2.18051 0.00004 -0.00008 0.00010 0.00003 2.18054 A9 2.21058 -0.00002 0.00005 -0.00003 0.00002 2.21060 A10 1.83229 0.00001 -0.00000 -0.00002 -0.00002 1.83227 A11 1.91830 -0.00001 -0.00006 -0.00002 -0.00008 1.91822 A12 1.96756 -0.00001 0.00014 -0.00003 0.00011 1.96767 A13 1.92244 0.00002 -0.00023 0.00023 -0.00001 1.92243 A14 1.96364 0.00000 0.00010 0.00006 0.00016 1.96380 A15 1.86045 -0.00001 0.00003 -0.00019 -0.00017 1.86028 A16 1.81558 0.00000 -0.00004 -0.00001 -0.00006 1.81552 A17 1.96820 0.00001 0.00002 -0.00004 -0.00002 1.96818 A18 1.91774 0.00001 -0.00012 0.00017 0.00005 1.91779 A19 1.97632 -0.00001 0.00014 -0.00017 -0.00003 1.97629 A20 1.91122 -0.00001 -0.00003 0.00006 0.00003 1.91125 A21 1.87441 0.00000 0.00002 0.00001 0.00003 1.87444 A22 1.80084 -0.00002 0.00013 -0.00009 0.00004 1.80088 A23 1.91832 0.00001 -0.00006 0.00023 0.00017 1.91848 A24 1.97366 0.00001 -0.00002 -0.00008 -0.00010 1.97356 A25 1.91731 -0.00000 -0.00009 0.00010 0.00001 1.91732 A26 1.97507 -0.00000 0.00007 -0.00014 -0.00006 1.97500 A27 1.87809 -0.00000 -0.00003 -0.00001 -0.00004 1.87805 A28 2.20505 -0.00001 0.00003 -0.00002 0.00002 2.20507 A29 2.06016 0.00001 -0.00002 0.00002 0.00000 2.06016 A30 2.01798 0.00000 -0.00001 -0.00001 -0.00002 2.01796 A31 1.93855 0.00000 0.00001 0.00001 0.00002 1.93857 A32 1.93994 -0.00000 -0.00001 -0.00003 -0.00005 1.93989 A33 1.96013 0.00000 0.00002 0.00001 0.00003 1.96015 A34 1.85651 -0.00000 -0.00001 -0.00007 -0.00009 1.85643 A35 1.88214 -0.00000 -0.00006 0.00001 -0.00006 1.88208 A36 1.88219 0.00000 0.00006 0.00008 0.00014 1.88233 D1 -0.31156 -0.00001 0.00109 0.00020 0.00129 -0.31027 D2 2.80667 -0.00000 0.00133 0.00015 0.00148 2.80815 D3 1.72897 0.00001 0.00108 0.00052 0.00159 1.73056 D4 -1.43599 0.00002 0.00132 0.00046 0.00178 -1.43421 D5 -2.47248 -0.00001 0.00105 0.00026 0.00131 -2.47117 D6 0.64575 -0.00001 0.00129 0.00020 0.00149 0.64724 D7 0.60773 -0.00000 -0.00070 -0.00004 -0.00074 0.60699 D8 -1.43636 0.00000 -0.00063 -0.00021 -0.00084 -1.43720 D9 2.74771 -0.00001 -0.00054 -0.00031 -0.00084 2.74687 D10 -1.43943 -0.00001 -0.00069 -0.00027 -0.00096 -1.44039 D11 2.79967 -0.00000 -0.00063 -0.00044 -0.00107 2.79860 D12 0.70055 -0.00001 -0.00053 -0.00054 -0.00106 0.69949 D13 2.75773 0.00000 -0.00066 -0.00011 -0.00077 2.75696 D14 0.71364 0.00000 -0.00059 -0.00028 -0.00088 0.71276 D15 -1.38547 -0.00001 -0.00050 -0.00038 -0.00088 -1.38635 D16 -0.10702 -0.00000 -0.00102 -0.00033 -0.00135 -0.10838 D17 1.96006 0.00001 -0.00132 -0.00008 -0.00141 1.95865 D18 -2.25040 -0.00001 -0.00124 -0.00037 -0.00160 -2.25200 D19 3.05845 -0.00000 -0.00127 -0.00028 -0.00154 3.05690 D20 -1.15765 0.00001 -0.00157 -0.00003 -0.00160 -1.15925 D21 0.91507 -0.00001 -0.00148 -0.00031 -0.00179 0.91328 D22 -3.13996 0.00000 -0.00003 0.00008 0.00005 -3.13991 D23 -0.00076 -0.00000 -0.00009 -0.00008 -0.00017 -0.00093 D24 -0.02600 0.00000 0.00025 0.00001 0.00027 -0.02574 D25 3.11320 0.00000 0.00019 -0.00014 0.00005 3.11324 D26 0.48476 0.00000 0.00057 0.00030 0.00087 0.48563 D27 2.63294 -0.00000 0.00072 0.00006 0.00078 2.63372 D28 -1.55983 0.00001 0.00068 0.00016 0.00084 -1.55900 D29 -1.57953 0.00000 0.00075 0.00022 0.00098 -1.57855 D30 0.56865 -0.00000 0.00090 -0.00001 0.00089 0.56954 D31 2.65906 0.00001 0.00086 0.00009 0.00095 2.66001 D32 2.63066 0.00000 0.00081 0.00028 0.00109 2.63175 D33 -1.50434 -0.00001 0.00095 0.00004 0.00100 -1.50335 D34 0.58606 0.00001 0.00091 0.00014 0.00106 0.58712 D35 -0.67780 0.00000 0.00008 -0.00015 -0.00007 -0.67788 D36 1.36699 0.00001 0.00003 0.00011 0.00014 1.36713 D37 -2.81685 -0.00000 -0.00002 0.00008 0.00006 -2.81680 D38 -2.82066 -0.00001 0.00001 -0.00000 0.00001 -2.82065 D39 -0.77587 0.00000 -0.00004 0.00026 0.00022 -0.77564 D40 1.32347 -0.00001 -0.00009 0.00023 0.00014 1.32361 D41 1.37132 0.00001 -0.00009 0.00006 -0.00003 1.37128 D42 -2.86708 0.00001 -0.00014 0.00032 0.00018 -2.86689 D43 -0.76774 0.00001 -0.00020 0.00029 0.00010 -0.76764 D44 2.11792 -0.00000 -0.00288 -0.00120 -0.00408 2.11384 D45 -2.10187 -0.00001 -0.00290 -0.00130 -0.00421 -2.10608 D46 0.00855 -0.00000 -0.00282 -0.00122 -0.00404 0.00451 D47 -1.02133 -0.00000 -0.00282 -0.00105 -0.00387 -1.02520 D48 1.04206 -0.00001 -0.00284 -0.00115 -0.00399 1.03807 D49 -3.13070 -0.00000 -0.00276 -0.00107 -0.00383 -3.13453 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007800 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-8.923930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004776 0.074667 0.004153 2 6 0 -0.015500 0.036327 1.525115 3 6 0 1.426543 0.088684 2.017861 4 6 0 2.287658 -0.002333 0.741354 5 6 0 1.394895 0.601798 -0.353890 6 1 0 1.410697 1.694470 -0.285824 7 1 0 1.709494 0.329300 -1.362987 8 1 0 3.248233 0.505801 0.842720 9 1 0 2.495326 -1.050939 0.506458 10 1 0 1.611254 1.039143 2.530725 11 1 0 1.656683 -0.702490 2.735032 12 6 0 -1.112808 -0.006278 2.279511 13 6 0 -1.160257 -0.042862 3.779962 14 1 0 -1.720237 0.810701 4.177235 15 1 0 -1.673705 -0.942173 4.137332 16 1 0 -0.165172 -0.026430 4.226175 17 1 0 -2.078989 -0.013679 1.777596 18 1 0 -0.120611 -0.941153 -0.393284 19 1 0 -0.818059 0.674982 -0.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521483 0.000000 3 C 2.470606 1.524805 0.000000 4 C 2.409284 2.433170 1.542490 0.000000 5 C 1.537902 2.416533 2.426827 1.536736 0.000000 6 H 2.170579 2.839539 2.808160 2.168708 1.094905 7 H 2.207405 3.376770 3.401190 2.207375 1.091561 8 H 3.386907 3.367199 2.207600 1.091411 2.208156 9 H 2.787438 2.919599 2.173793 1.094476 2.163951 10 H 3.150450 2.159450 1.095682 2.178082 2.925592 11 H 3.289699 2.192247 1.092362 2.205245 3.363204 12 C 2.532102 1.332296 2.554561 3.732173 3.686886 13 C 3.950403 2.530034 3.132705 4.595966 4.902359 14 H 4.571560 3.246463 3.884125 5.341304 5.502616 15 H 4.571920 3.245117 3.894401 5.301732 5.654311 16 H 4.226277 2.705931 2.724602 4.261565 4.879086 17 H 2.730433 2.079479 3.515247 4.487932 4.121882 18 H 1.096934 2.155637 3.044318 2.822861 2.163101 19 H 1.091670 2.188431 3.356663 3.380153 2.214827 6 7 8 9 10 6 H 0.000000 7 H 1.764441 0.000000 8 H 2.462333 2.695184 0.000000 9 H 3.056371 2.453043 1.761642 0.000000 10 H 2.898728 3.959106 2.411123 3.041000 0.000000 11 H 3.864130 4.226245 2.752062 2.406508 1.754164 12 C 3.980146 4.620151 4.620094 4.153753 2.928571 13 C 5.114562 5.901179 5.325712 5.009524 3.226857 14 H 5.522924 6.533672 5.991465 5.891628 3.723173 15 H 6.002477 6.581504 6.097259 5.529547 4.159057 16 H 5.079665 5.905900 4.835532 4.686594 2.676880 17 H 4.399248 4.932900 5.433521 4.859635 3.910695 18 H 3.050076 2.429745 3.869172 2.768522 3.933288 19 H 2.453907 2.723943 4.257683 3.846259 3.830243 11 12 13 14 15 11 H 0.000000 12 C 2.891763 0.000000 13 C 3.076059 1.501647 0.000000 14 H 3.971560 2.153551 1.095433 0.000000 15 H 3.621516 2.154531 1.095492 1.753946 0.000000 16 H 2.449433 2.165161 1.090674 1.766752 1.766961 17 H 3.917447 1.088797 2.203268 2.562532 2.568017 18 H 3.605842 3.000380 4.393606 5.149508 4.789424 19 H 4.230951 2.788216 4.262876 4.675198 4.899807 16 17 18 19 16 H 0.000000 17 H 3.107796 0.000000 18 H 4.709363 3.067274 0.000000 19 H 4.732291 2.615604 1.760268 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 0.827474 1.250916 -0.163919 2 6 0 -0.338688 0.278931 -0.062814 3 6 0 0.221137 -1.136656 0.025155 4 6 0 1.740637 -0.978481 -0.187853 5 6 0 2.041977 0.440544 0.319218 6 1 0 2.081338 0.443902 1.413410 7 1 0 2.992043 0.834393 -0.046515 8 1 0 2.321080 -1.749901 0.321240 9 1 0 1.975592 -1.042871 -1.254871 10 1 0 0.020784 -1.556069 1.017360 11 1 0 -0.234209 -1.816519 -0.698517 12 6 0 -1.623539 0.629699 -0.029134 13 6 0 -2.797676 -0.300947 0.072079 14 1 0 -3.397887 -0.082420 0.962004 15 1 0 -3.467325 -0.187276 -0.787428 16 1 0 -2.493565 -1.347133 0.122888 17 1 0 -1.865977 1.690116 -0.076234 18 1 0 0.979674 1.539946 -1.211087 19 1 0 0.660523 2.169792 0.401358 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7338540 1.7400488 1.4137735 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 300.9530470417 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 0.827474 1.250916 -0.163919 2 C 2 1.9255 1.100 -0.338688 0.278931 -0.062814 3 C 3 1.9255 1.100 0.221137 -1.136656 0.025155 4 C 4 1.9255 1.100 1.740637 -0.978481 -0.187853 5 C 5 1.9255 1.100 2.041977 0.440544 0.319218 6 H 6 1.4430 1.100 2.081338 0.443902 1.413410 7 H 7 1.4430 1.100 2.992043 0.834393 -0.046515 8 H 8 1.4430 1.100 2.321080 -1.749901 0.321240 9 H 9 1.4430 1.100 1.975592 -1.042871 -1.254871 10 H 10 1.4430 1.100 0.020784 -1.556069 1.017360 11 H 11 1.4430 1.100 -0.234209 -1.816519 -0.698517 12 C 12 1.9255 1.100 -1.623539 0.629699 -0.029134 13 C 13 1.9255 1.100 -2.797676 -0.300947 0.072079 14 H 14 1.4430 1.100 -3.397887 -0.082420 0.962004 15 H 15 1.4430 1.100 -3.467325 -0.187276 -0.787428 16 H 16 1.4430 1.100 -2.493565 -1.347133 0.122888 17 H 17 1.4430 1.100 -1.865977 1.690116 -0.076234 18 H 18 1.4430 1.100 0.979674 1.539946 -1.211087 19 H 19 1.4430 1.100 0.660523 2.169792 0.401358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.88D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000099 -0.000059 0.000021 Ang= -0.01 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= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1402 161. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1406 1401. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041659993 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000078865 0.000000686 0.000043415 2 6 -0.000000330 0.000008598 -0.000039484 3 6 0.000034148 -0.000004569 -0.000066662 4 6 -0.000023704 -0.000005959 0.000090715 5 6 -0.000062262 0.000008582 -0.000012610 6 1 0.000007699 0.000000911 -0.000002078 7 1 0.000020422 -0.000007249 -0.000017152 8 1 0.000016534 0.000011054 -0.000014068 9 1 0.000000763 -0.000003896 -0.000016953 10 1 -0.000009902 0.000014867 0.000012966 11 1 -0.000005151 -0.000013168 0.000010130 12 6 -0.000020726 -0.000012085 0.000023249 13 6 0.000009658 0.000001191 -0.000005144 14 1 -0.000003089 0.000013345 0.000005080 15 1 -0.000005738 -0.000012292 0.000001010 16 1 0.000000756 -0.000001211 0.000004124 17 1 -0.000005717 -0.000002854 -0.000000411 18 1 -0.000014959 -0.000007277 -0.000006839 19 1 -0.000017268 0.000011326 -0.000009287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090715 RMS 0.000024189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038759 RMS 0.000009697 Search for a local minimum. Step number 11 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 2 3 4 5 6 7 8 9 10 11 DE= -1.44D-07 DEPred=-8.92D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00108 0.00468 0.01112 0.01605 Eigenvalues --- 0.02425 0.02859 0.03016 0.04528 0.04610 Eigenvalues --- 0.05162 0.05305 0.06003 0.06029 0.06413 Eigenvalues --- 0.06814 0.06974 0.07132 0.07570 0.08162 Eigenvalues --- 0.08501 0.08987 0.10129 0.11372 0.15988 Eigenvalues --- 0.16005 0.16050 0.16070 0.21094 0.22135 Eigenvalues --- 0.23903 0.25155 0.26989 0.27421 0.29137 Eigenvalues --- 0.30919 0.31355 0.31857 0.31929 0.31933 Eigenvalues --- 0.31990 0.32010 0.32063 0.32146 0.32162 Eigenvalues --- 0.32191 0.32304 0.32790 0.33502 0.37788 Eigenvalues --- 0.64277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.72996061D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83003 -1.12575 0.29572 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084207 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87519 -0.00002 0.00002 -0.00003 -0.00001 2.87518 R2 2.90621 -0.00002 -0.00007 -0.00000 -0.00007 2.90614 R3 2.07290 0.00001 0.00002 -0.00000 0.00001 2.07292 R4 2.06296 0.00002 0.00005 0.00002 0.00007 2.06303 R5 2.88146 0.00000 0.00000 -0.00000 0.00000 2.88147 R6 2.51767 0.00004 0.00001 0.00003 0.00003 2.51771 R7 2.91488 -0.00004 -0.00016 -0.00005 -0.00021 2.91468 R8 2.07054 0.00002 0.00006 -0.00000 0.00005 2.07059 R9 2.06427 0.00002 0.00003 0.00001 0.00004 2.06430 R10 2.90401 0.00002 0.00005 0.00006 0.00010 2.90412 R11 2.06247 0.00002 0.00001 0.00003 0.00004 2.06251 R12 2.06826 0.00001 0.00001 0.00000 0.00001 2.06827 R13 2.06907 0.00000 -0.00000 -0.00001 -0.00001 2.06906 R14 2.06275 0.00002 0.00002 0.00003 0.00005 2.06280 R15 2.83770 0.00001 -0.00000 0.00001 0.00001 2.83771 R16 2.05753 0.00001 0.00002 -0.00000 0.00002 2.05755 R17 2.07007 0.00001 0.00005 0.00001 0.00006 2.07013 R18 2.07018 0.00001 -0.00000 0.00001 0.00001 2.07019 R19 2.06108 0.00000 -0.00001 0.00001 0.00000 2.06108 A1 1.82119 0.00001 0.00015 0.00002 0.00017 1.82136 A2 1.91571 -0.00001 0.00005 -0.00004 0.00002 1.91572 A3 1.96719 -0.00000 -0.00009 0.00002 -0.00007 1.96712 A4 1.90622 0.00001 0.00015 -0.00002 0.00014 1.90636 A5 1.98409 -0.00001 -0.00005 -0.00003 -0.00008 1.98401 A6 1.86895 -0.00000 -0.00020 0.00003 -0.00017 1.86878 A7 1.89179 -0.00001 -0.00004 0.00003 -0.00001 1.89178 A8 2.18054 0.00002 0.00006 0.00000 0.00006 2.18060 A9 2.21060 -0.00001 -0.00002 -0.00003 -0.00004 2.21055 A10 1.83227 0.00001 0.00000 0.00003 0.00004 1.83231 A11 1.91822 -0.00001 -0.00007 -0.00003 -0.00010 1.91812 A12 1.96767 -0.00001 0.00004 -0.00007 -0.00003 1.96764 A13 1.92243 0.00001 0.00007 -0.00002 0.00005 1.92248 A14 1.96380 -0.00000 0.00011 -0.00001 0.00010 1.96390 A15 1.86028 0.00000 -0.00016 0.00010 -0.00006 1.86022 A16 1.81552 0.00000 -0.00002 0.00004 0.00002 1.81555 A17 1.96818 0.00001 0.00001 0.00012 0.00013 1.96831 A18 1.91779 0.00001 0.00007 -0.00001 0.00006 1.91785 A19 1.97629 -0.00001 -0.00008 -0.00001 -0.00009 1.97620 A20 1.91125 -0.00001 0.00000 -0.00012 -0.00012 1.91114 A21 1.87444 -0.00000 0.00001 -0.00002 -0.00001 1.87443 A22 1.80088 -0.00001 0.00002 0.00004 0.00006 1.80094 A23 1.91848 0.00001 0.00017 -0.00006 0.00010 1.91858 A24 1.97356 0.00001 -0.00007 0.00011 0.00004 1.97360 A25 1.91732 -0.00000 0.00003 -0.00007 -0.00004 1.91728 A26 1.97500 -0.00000 -0.00010 -0.00002 -0.00012 1.97489 A27 1.87805 -0.00000 -0.00003 -0.00000 -0.00003 1.87802 A28 2.20507 -0.00000 -0.00000 0.00001 0.00000 2.20507 A29 2.06016 0.00000 0.00001 0.00000 0.00001 2.06017 A30 2.01796 -0.00000 -0.00001 -0.00001 -0.00002 2.01794 A31 1.93857 -0.00000 0.00000 0.00001 0.00001 1.93859 A32 1.93989 -0.00000 -0.00003 -0.00002 -0.00005 1.93984 A33 1.96015 0.00000 0.00002 0.00002 0.00004 1.96019 A34 1.85643 0.00000 -0.00007 0.00007 -0.00000 1.85642 A35 1.88208 -0.00000 -0.00003 -0.00003 -0.00006 1.88203 A36 1.88233 -0.00000 0.00009 -0.00004 0.00006 1.88239 D1 -0.31027 -0.00000 0.00084 0.00001 0.00086 -0.30941 D2 2.80815 -0.00000 0.00095 0.00007 0.00102 2.80916 D3 1.73056 0.00001 0.00113 -0.00001 0.00112 1.73168 D4 -1.43421 0.00001 0.00124 0.00004 0.00128 -1.43293 D5 -2.47117 -0.00000 0.00086 0.00002 0.00087 -2.47030 D6 0.64724 -0.00000 0.00096 0.00007 0.00104 0.64828 D7 0.60699 -0.00000 -0.00052 -0.00015 -0.00067 0.60632 D8 -1.43720 0.00000 -0.00064 -0.00006 -0.00070 -1.43790 D9 2.74687 -0.00001 -0.00067 -0.00009 -0.00075 2.74612 D10 -1.44039 -0.00000 -0.00074 -0.00011 -0.00085 -1.44124 D11 2.79860 -0.00000 -0.00085 -0.00002 -0.00087 2.79773 D12 0.69949 -0.00001 -0.00088 -0.00004 -0.00093 0.69856 D13 2.75696 -0.00000 -0.00056 -0.00013 -0.00068 2.75627 D14 0.71276 0.00000 -0.00067 -0.00004 -0.00071 0.71205 D15 -1.38635 -0.00000 -0.00070 -0.00006 -0.00076 -1.38711 D16 -0.10838 -0.00000 -0.00086 0.00011 -0.00074 -0.10912 D17 1.95865 0.00001 -0.00081 0.00009 -0.00072 1.95794 D18 -2.25200 -0.00000 -0.00103 0.00015 -0.00087 -2.25287 D19 3.05690 -0.00000 -0.00097 0.00006 -0.00091 3.05599 D20 -1.15925 0.00001 -0.00092 0.00004 -0.00088 -1.16014 D21 0.91328 -0.00000 -0.00114 0.00010 -0.00104 0.91224 D22 -3.13991 0.00000 0.00002 0.00003 0.00006 -3.13985 D23 -0.00093 -0.00000 -0.00011 -0.00002 -0.00013 -0.00106 D24 -0.02574 0.00000 0.00015 0.00010 0.00025 -0.02549 D25 3.11324 0.00000 0.00001 0.00005 0.00006 3.11330 D26 0.48563 -0.00000 0.00052 -0.00021 0.00031 0.48594 D27 2.63372 -0.00001 0.00041 -0.00013 0.00029 2.63401 D28 -1.55900 0.00001 0.00049 -0.00009 0.00040 -1.55859 D29 -1.57855 0.00000 0.00056 -0.00018 0.00038 -1.57817 D30 0.56954 -0.00000 0.00046 -0.00010 0.00036 0.56990 D31 2.66001 0.00001 0.00053 -0.00006 0.00048 2.66049 D32 2.63175 -0.00001 0.00064 -0.00028 0.00036 2.63210 D33 -1.50335 -0.00001 0.00054 -0.00020 0.00033 -1.50301 D34 0.58712 0.00000 0.00061 -0.00016 0.00045 0.58757 D35 -0.67788 0.00000 0.00001 0.00022 0.00023 -0.67765 D36 1.36713 0.00001 0.00022 0.00014 0.00036 1.36749 D37 -2.81680 -0.00000 0.00013 0.00007 0.00021 -2.81659 D38 -2.82065 -0.00000 0.00006 0.00005 0.00011 -2.82055 D39 -0.77564 -0.00000 0.00027 -0.00003 0.00024 -0.77541 D40 1.32361 -0.00001 0.00018 -0.00010 0.00009 1.32370 D41 1.37128 0.00001 0.00009 0.00017 0.00026 1.37154 D42 -2.86689 0.00001 0.00030 0.00009 0.00039 -2.86650 D43 -0.76764 0.00000 0.00021 0.00002 0.00024 -0.76740 D44 2.11384 -0.00000 -0.00225 -0.00011 -0.00237 2.11147 D45 -2.10608 -0.00000 -0.00236 -0.00004 -0.00239 -2.10847 D46 0.00451 -0.00000 -0.00224 -0.00009 -0.00233 0.00218 D47 -1.02520 -0.00000 -0.00212 -0.00006 -0.00218 -1.02738 D48 1.03807 -0.00000 -0.00222 0.00001 -0.00221 1.03586 D49 -3.13453 -0.00000 -0.00210 -0.00004 -0.00214 -3.13667 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004458 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-4.281910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004794 0.075021 0.004154 2 6 0 -0.015535 0.036532 1.525107 3 6 0 1.426485 0.089422 2.017868 4 6 0 2.287640 -0.002226 0.741564 5 6 0 1.395021 0.601522 -0.354085 6 1 0 1.411238 1.694226 -0.286699 7 1 0 1.709685 0.328302 -1.362997 8 1 0 3.248297 0.505858 0.842656 9 1 0 2.495189 -1.050946 0.507035 10 1 0 1.610918 1.040267 2.530176 11 1 0 1.656669 -0.701225 2.735638 12 6 0 -1.112806 -0.006762 2.279548 13 6 0 -1.160190 -0.043443 3.780003 14 1 0 -1.718638 0.811081 4.177450 15 1 0 -1.675231 -0.941893 4.137260 16 1 0 -0.165055 -0.028789 4.226172 17 1 0 -2.079018 -0.014534 1.777678 18 1 0 -0.121359 -0.940676 -0.393405 19 1 0 -0.817845 0.675799 -0.407964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521478 0.000000 3 C 2.470589 1.524806 0.000000 4 C 2.409356 2.433117 1.542381 0.000000 5 C 1.537862 2.416661 2.426809 1.536792 0.000000 6 H 2.170614 2.840119 2.808319 2.168721 1.094900 7 H 2.207417 3.376783 3.401105 2.207364 1.091588 8 H 3.386931 3.367285 2.207610 1.091434 2.208160 9 H 2.787581 2.919386 2.173748 1.094484 2.163920 10 H 3.150082 2.159398 1.095711 2.178044 2.925419 11 H 3.289988 2.192245 1.092382 2.205233 3.363331 12 C 2.532153 1.332313 2.554551 3.732084 3.687171 13 C 3.950444 2.530056 3.132676 4.595796 4.902629 14 H 4.571153 3.245829 3.882832 5.340135 5.502145 15 H 4.572421 3.245804 3.895648 5.302647 5.655153 16 H 4.226334 2.705989 2.724625 4.261327 4.879538 17 H 2.730533 2.079510 3.515259 4.487915 4.122243 18 H 1.096942 2.155649 3.044858 2.823494 2.163175 19 H 1.091708 2.188408 3.356414 3.380114 2.214768 6 7 8 9 10 6 H 0.000000 7 H 1.764436 0.000000 8 H 2.462203 2.695135 0.000000 9 H 3.056293 2.452827 1.761661 0.000000 10 H 2.898675 3.958970 2.411292 3.041087 0.000000 11 H 3.864315 4.226291 2.752036 2.406676 1.754167 12 C 3.981179 4.620266 4.620244 4.153282 2.928781 13 C 5.115642 5.901256 5.325832 5.008909 3.227310 14 H 5.523106 6.533225 5.990363 5.890282 3.721825 15 H 6.003900 6.582087 6.098485 5.530174 4.160583 16 H 5.081288 5.906012 4.835804 4.685475 2.678313 17 H 4.400386 4.933117 5.433724 4.859223 3.910817 18 H 3.050073 2.429637 3.869739 2.769345 3.933478 19 H 2.453714 2.724197 4.257516 3.846435 3.829412 11 12 13 14 15 11 H 0.000000 12 C 2.891417 0.000000 13 C 3.075398 1.501651 0.000000 14 H 3.969709 2.153585 1.095463 0.000000 15 H 3.622710 2.154503 1.095496 1.753971 0.000000 16 H 2.447967 2.165194 1.090676 1.766742 1.767002 17 H 3.917217 1.088806 2.203267 2.563283 2.567229 18 H 3.606886 2.999974 4.393351 5.149045 4.789723 19 H 4.231034 2.788478 4.263048 4.675013 4.900112 16 17 18 19 16 H 0.000000 17 H 3.107826 0.000000 18 H 4.708921 3.066557 0.000000 19 H 4.732631 2.616132 1.760197 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 0.827514 1.250955 -0.163473 2 6 0 -0.338686 0.279007 -0.062522 3 6 0 0.221112 -1.136579 0.025658 4 6 0 1.740413 -0.978619 -0.188143 5 6 0 2.042249 0.440438 0.318711 6 1 0 2.082549 0.443728 1.412864 7 1 0 2.992126 0.834106 -0.047790 8 1 0 2.321155 -1.750037 0.320662 9 1 0 1.974854 -1.042986 -1.255284 10 1 0 0.021153 -1.555565 1.018155 11 1 0 -0.234746 -1.816691 -0.697488 12 6 0 -1.623580 0.629723 -0.029286 13 6 0 -2.797705 -0.300955 0.071833 14 1 0 -3.396858 -0.083789 0.962841 15 1 0 -3.468348 -0.185775 -0.786703 16 1 0 -2.493693 -1.347267 0.120645 17 1 0 -1.866067 1.690131 -0.076536 18 1 0 0.979210 1.540803 -1.210496 19 1 0 0.660770 2.169513 0.402456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7340601 1.7400126 1.4137151 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 300.9513030800 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 0.827514 1.250955 -0.163473 2 C 2 1.9255 1.100 -0.338686 0.279007 -0.062522 3 C 3 1.9255 1.100 0.221112 -1.136579 0.025658 4 C 4 1.9255 1.100 1.740413 -0.978619 -0.188143 5 C 5 1.9255 1.100 2.042249 0.440438 0.318711 6 H 6 1.4430 1.100 2.082549 0.443728 1.412864 7 H 7 1.4430 1.100 2.992126 0.834106 -0.047790 8 H 8 1.4430 1.100 2.321155 -1.750037 0.320662 9 H 9 1.4430 1.100 1.974854 -1.042986 -1.255284 10 H 10 1.4430 1.100 0.021153 -1.555565 1.018155 11 H 11 1.4430 1.100 -0.234746 -1.816691 -0.697488 12 C 12 1.9255 1.100 -1.623580 0.629723 -0.029286 13 C 13 1.9255 1.100 -2.797705 -0.300955 0.071833 14 H 14 1.4430 1.100 -3.396858 -0.083789 0.962841 15 H 15 1.4430 1.100 -3.468348 -0.185775 -0.786703 16 H 16 1.4430 1.100 -2.493693 -1.347267 0.120645 17 H 17 1.4430 1.100 -1.866067 1.690131 -0.076536 18 H 18 1.4430 1.100 0.979210 1.540803 -1.210496 19 H 19 1.4430 1.100 0.660770 2.169513 0.402456 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.88D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000037 0.000018 Ang= -0.01 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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1412. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1404 161. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1412. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-15 for 1075 86. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041660040 A.U. after 6 cycles NFock= 6 Conv=0.98D-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 0.000019203 -0.000004360 0.000012850 2 6 0.000004359 0.000004297 -0.000017204 3 6 0.000013260 0.000003032 -0.000014079 4 6 -0.000005515 -0.000005706 0.000033486 5 6 -0.000020623 0.000007059 -0.000008313 6 1 0.000000167 0.000002701 -0.000000048 7 1 0.000007816 -0.000000991 -0.000002609 8 1 0.000003252 0.000003287 -0.000007048 9 1 0.000002073 -0.000003280 -0.000005591 10 1 -0.000004606 0.000005241 0.000001934 11 1 -0.000003597 -0.000005419 -0.000001681 12 6 -0.000009560 -0.000003293 0.000008837 13 6 -0.000001792 -0.000000096 -0.000000708 14 1 0.000000354 0.000002705 0.000000166 15 1 0.000001036 -0.000005557 0.000000853 16 1 -0.000001597 -0.000000665 0.000001433 17 1 -0.000000481 0.000000148 0.000000948 18 1 -0.000002645 -0.000003236 -0.000001246 19 1 -0.000001102 0.000004132 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033486 RMS 0.000007904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016315 RMS 0.000003408 Search for a local minimum. Step number 12 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 2 3 4 5 6 7 8 9 10 11 12 DE= -4.64D-08 DEPred=-4.28D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.05D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00110 0.00448 0.01120 0.01606 Eigenvalues --- 0.02410 0.02863 0.02998 0.04549 0.04610 Eigenvalues --- 0.05186 0.05430 0.05956 0.06043 0.06405 Eigenvalues --- 0.06784 0.06944 0.07003 0.07279 0.07956 Eigenvalues --- 0.08340 0.08986 0.10086 0.11371 0.15986 Eigenvalues --- 0.16019 0.16023 0.16071 0.21055 0.22047 Eigenvalues --- 0.23208 0.24286 0.26986 0.27305 0.28421 Eigenvalues --- 0.30896 0.30950 0.31871 0.31923 0.31930 Eigenvalues --- 0.31982 0.32011 0.32055 0.32144 0.32169 Eigenvalues --- 0.32206 0.32226 0.32768 0.33417 0.35919 Eigenvalues --- 0.60884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.87276214D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28640 -0.45876 0.17236 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87518 -0.00001 -0.00001 -0.00001 -0.00003 2.87515 R2 2.90614 -0.00001 -0.00001 -0.00002 -0.00004 2.90610 R3 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R4 2.06303 0.00000 0.00001 0.00000 0.00002 2.06304 R5 2.88147 -0.00000 0.00000 0.00001 0.00001 2.88148 R6 2.51771 0.00002 0.00001 0.00002 0.00003 2.51773 R7 2.91468 -0.00001 -0.00003 -0.00003 -0.00007 2.91461 R8 2.07059 0.00000 0.00001 0.00001 0.00001 2.07061 R9 2.06430 0.00000 0.00001 0.00000 0.00001 2.06431 R10 2.90412 0.00001 0.00003 0.00003 0.00006 2.90417 R11 2.06251 0.00000 0.00001 -0.00000 0.00001 2.06252 R12 2.06827 0.00001 0.00000 0.00001 0.00002 2.06829 R13 2.06906 0.00000 -0.00000 0.00001 0.00001 2.06907 R14 2.06280 0.00001 0.00001 0.00000 0.00001 2.06282 R15 2.83771 0.00000 0.00000 0.00001 0.00001 2.83772 R16 2.05755 -0.00000 0.00000 -0.00000 0.00000 2.05755 R17 2.07013 0.00000 0.00001 0.00000 0.00001 2.07013 R18 2.07019 0.00000 0.00001 0.00001 0.00001 2.07020 R19 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 A1 1.82136 0.00000 0.00002 0.00000 0.00002 1.82138 A2 1.91572 -0.00000 -0.00000 0.00002 0.00002 1.91574 A3 1.96712 -0.00000 -0.00000 -0.00002 -0.00002 1.96710 A4 1.90636 0.00000 0.00001 0.00004 0.00005 1.90641 A5 1.98401 -0.00000 -0.00001 -0.00003 -0.00004 1.98397 A6 1.86878 0.00000 -0.00001 -0.00001 -0.00002 1.86876 A7 1.89178 -0.00000 0.00000 -0.00001 -0.00001 1.89177 A8 2.18060 0.00001 0.00001 0.00003 0.00004 2.18064 A9 2.21055 -0.00000 -0.00001 -0.00001 -0.00003 2.21053 A10 1.83231 0.00000 0.00001 -0.00000 0.00001 1.83232 A11 1.91812 -0.00000 -0.00002 -0.00001 -0.00003 1.91809 A12 1.96764 -0.00000 -0.00003 -0.00003 -0.00006 1.96758 A13 1.92248 0.00000 0.00002 0.00004 0.00006 1.92254 A14 1.96390 -0.00000 0.00000 -0.00001 -0.00001 1.96390 A15 1.86022 0.00000 0.00001 0.00001 0.00003 1.86025 A16 1.81555 -0.00000 0.00002 -0.00001 0.00001 1.81556 A17 1.96831 0.00000 0.00004 0.00003 0.00007 1.96837 A18 1.91785 0.00000 0.00001 0.00003 0.00004 1.91789 A19 1.97620 -0.00000 -0.00002 -0.00005 -0.00007 1.97613 A20 1.91114 -0.00000 -0.00004 -0.00000 -0.00004 1.91110 A21 1.87443 -0.00000 -0.00001 -0.00000 -0.00001 1.87442 A22 1.80094 -0.00000 0.00001 -0.00003 -0.00002 1.80092 A23 1.91858 0.00000 0.00000 0.00002 0.00002 1.91861 A24 1.97360 0.00000 0.00003 0.00002 0.00005 1.97365 A25 1.91728 0.00000 -0.00001 0.00003 0.00001 1.91729 A26 1.97489 -0.00000 -0.00002 -0.00004 -0.00006 1.97482 A27 1.87802 -0.00000 -0.00000 0.00000 0.00000 1.87802 A28 2.20507 0.00000 -0.00000 0.00000 0.00000 2.20507 A29 2.06017 0.00000 0.00000 0.00000 0.00001 2.06018 A30 2.01794 -0.00000 -0.00000 -0.00001 -0.00001 2.01793 A31 1.93859 -0.00000 -0.00000 -0.00001 -0.00001 1.93858 A32 1.93984 0.00000 -0.00001 0.00001 0.00001 1.93984 A33 1.96019 0.00000 0.00001 0.00000 0.00001 1.96020 A34 1.85642 0.00000 0.00001 0.00001 0.00002 1.85645 A35 1.88203 -0.00000 -0.00001 -0.00001 -0.00001 1.88201 A36 1.88239 -0.00000 -0.00001 -0.00001 -0.00002 1.88237 D1 -0.30941 -0.00000 0.00002 -0.00003 -0.00001 -0.30942 D2 2.80916 -0.00000 0.00004 0.00001 0.00005 2.80921 D3 1.73168 0.00000 0.00005 0.00002 0.00007 1.73175 D4 -1.43293 0.00000 0.00006 0.00007 0.00013 -1.43280 D5 -2.47030 0.00000 0.00003 0.00001 0.00004 -2.47026 D6 0.64828 0.00000 0.00004 0.00006 0.00010 0.64837 D7 0.60632 0.00000 -0.00007 0.00005 -0.00002 0.60630 D8 -1.43790 0.00000 -0.00006 0.00002 -0.00003 -1.43793 D9 2.74612 -0.00000 -0.00007 -0.00001 -0.00008 2.74604 D10 -1.44124 0.00000 -0.00008 0.00001 -0.00007 -1.44131 D11 2.79773 -0.00000 -0.00007 -0.00002 -0.00008 2.79764 D12 0.69856 -0.00000 -0.00008 -0.00005 -0.00013 0.69843 D13 2.75627 0.00000 -0.00006 0.00002 -0.00005 2.75622 D14 0.71205 0.00000 -0.00005 -0.00001 -0.00006 0.71199 D15 -1.38711 -0.00000 -0.00007 -0.00004 -0.00011 -1.38722 D16 -0.10912 -0.00000 0.00002 -0.00001 0.00001 -0.10911 D17 1.95794 0.00000 0.00004 0.00004 0.00007 1.95801 D18 -2.25287 0.00000 0.00003 0.00002 0.00005 -2.25283 D19 3.05599 -0.00000 0.00000 -0.00006 -0.00005 3.05594 D20 -1.16014 0.00000 0.00002 -0.00001 0.00001 -1.16013 D21 0.91224 -0.00000 0.00001 -0.00003 -0.00001 0.91223 D22 -3.13985 -0.00000 0.00001 -0.00006 -0.00005 -3.13991 D23 -0.00106 -0.00000 -0.00001 -0.00005 -0.00006 -0.00112 D24 -0.02549 0.00000 0.00003 -0.00001 0.00002 -0.02547 D25 3.11330 -0.00000 0.00001 0.00000 0.00001 3.11332 D26 0.48594 0.00000 -0.00006 0.00004 -0.00002 0.48591 D27 2.63401 -0.00000 -0.00005 -0.00001 -0.00006 2.63395 D28 -1.55859 0.00000 -0.00003 0.00003 -0.00000 -1.55859 D29 -1.57817 0.00000 -0.00006 0.00003 -0.00003 -1.57820 D30 0.56990 -0.00000 -0.00005 -0.00002 -0.00007 0.56983 D31 2.66049 0.00000 -0.00003 0.00002 -0.00001 2.66048 D32 2.63210 -0.00000 -0.00009 -0.00001 -0.00009 2.63201 D33 -1.50301 -0.00000 -0.00008 -0.00006 -0.00013 -1.50315 D34 0.58757 -0.00000 -0.00005 -0.00002 -0.00007 0.58750 D35 -0.67765 0.00000 0.00008 -0.00006 0.00002 -0.67762 D36 1.36749 0.00000 0.00008 -0.00003 0.00005 1.36754 D37 -2.81659 -0.00000 0.00005 -0.00004 0.00001 -2.81658 D38 -2.82055 -0.00000 0.00003 -0.00006 -0.00003 -2.82057 D39 -0.77541 -0.00000 0.00003 -0.00004 -0.00001 -0.77541 D40 1.32370 -0.00000 0.00000 -0.00004 -0.00004 1.32366 D41 1.37154 0.00000 0.00008 -0.00002 0.00006 1.37160 D42 -2.86650 0.00000 0.00008 0.00000 0.00008 -2.86642 D43 -0.76740 0.00000 0.00005 -0.00000 0.00005 -0.76735 D44 2.11147 -0.00000 0.00003 0.00001 0.00004 2.11151 D45 -2.10847 0.00000 0.00004 0.00003 0.00007 -2.10841 D46 0.00218 -0.00000 0.00003 0.00003 0.00006 0.00223 D47 -1.02738 -0.00000 0.00004 0.00000 0.00004 -1.02733 D48 1.03586 0.00000 0.00006 0.00002 0.00007 1.03593 D49 -3.13667 0.00000 0.00005 0.00002 0.00006 -3.13661 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.812249D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5248 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3323 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5424 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0924 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5017 -DE/DX = 0.0 ! ! R16 R(12,17) 1.0888 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.3564 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.7628 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.7078 -DE/DX = 0.0 ! ! A4 A(5,1,18) 109.2264 -DE/DX = 0.0 ! ! A5 A(5,1,19) 113.6756 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3908 -DE/DX = 0.0 ! ! A8 A(1,2,12) 124.9391 -DE/DX = 0.0 ! ! A9 A(3,2,12) 126.6554 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.9835 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.9001 -DE/DX = 0.0 ! ! A12 A(2,3,11) 112.7376 -DE/DX = 0.0 ! ! A13 A(4,3,10) 110.1503 -DE/DX = 0.0 ! ! A14 A(4,3,11) 112.5234 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.583 -DE/DX = 0.0 ! ! A16 A(3,4,5) 104.0233 -DE/DX = 0.0 ! ! A17 A(3,4,8) 112.7756 -DE/DX = 0.0 ! ! A18 A(3,4,9) 109.8847 -DE/DX = 0.0 ! ! A19 A(5,4,8) 113.2277 -DE/DX = 0.0 ! ! A20 A(5,4,9) 109.5001 -DE/DX = 0.0 ! ! A21 A(8,4,9) 107.3971 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.1862 -DE/DX = 0.0 ! ! A23 A(1,5,6) 109.9267 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.0789 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.852 -DE/DX = 0.0 ! ! A26 A(4,5,7) 113.1527 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6023 -DE/DX = 0.0 ! ! A28 A(2,12,13) 126.3413 -DE/DX = 0.0 ! ! A29 A(2,12,17) 118.039 -DE/DX = 0.0 ! ! A30 A(13,12,17) 115.6195 -DE/DX = 0.0 ! ! A31 A(12,13,14) 111.0728 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.1446 -DE/DX = 0.0 ! ! A33 A(12,13,16) 112.3109 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.3652 -DE/DX = 0.0 ! ! A35 A(14,13,16) 107.8321 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.8529 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -17.7279 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 160.9533 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 99.218 -DE/DX = 0.0 ! ! D4 D(18,1,2,12) -82.1009 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -141.5376 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) 37.1435 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 34.7395 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -82.3857 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 157.3412 -DE/DX = 0.0 ! ! D10 D(18,1,5,4) -82.5769 -DE/DX = 0.0 ! ! D11 D(18,1,5,6) 160.2979 -DE/DX = 0.0 ! ! D12 D(18,1,5,7) 40.0247 -DE/DX = 0.0 ! ! D13 D(19,1,5,4) 157.9227 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) 40.7975 -DE/DX = 0.0 ! ! D15 D(19,1,5,7) -79.4756 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -6.2521 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 112.1814 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -129.0802 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 175.0956 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) -66.4709 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) 52.2675 -DE/DX = 0.0 ! ! D22 D(1,2,12,13) -179.9004 -DE/DX = 0.0 ! ! D23 D(1,2,12,17) -0.0609 -DE/DX = 0.0 ! ! D24 D(3,2,12,13) -1.4604 -DE/DX = 0.0 ! ! D25 D(3,2,12,17) 178.3791 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 27.8421 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) 150.9175 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -89.3008 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) -90.4225 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 32.6529 -DE/DX = 0.0 ! ! D31 D(10,3,4,9) 152.4346 -DE/DX = 0.0 ! ! D32 D(11,3,4,5) 150.8083 -DE/DX = 0.0 ! ! D33 D(11,3,4,8) -86.1163 -DE/DX = 0.0 ! ! D34 D(11,3,4,9) 33.6654 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -38.8264 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 78.3516 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) -161.3787 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -161.6054 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -44.4275 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 75.8423 -DE/DX = 0.0 ! ! D41 D(9,4,5,1) 78.5836 -DE/DX = 0.0 ! ! D42 D(9,4,5,6) -164.2385 -DE/DX = 0.0 ! ! D43 D(9,4,5,7) -43.9688 -DE/DX = 0.0 ! ! D44 D(2,12,13,14) 120.9786 -DE/DX = 0.0 ! ! D45 D(2,12,13,15) -120.8067 -DE/DX = 0.0 ! ! D46 D(2,12,13,16) 0.1247 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -58.8643 -DE/DX = 0.0 ! ! D48 D(17,12,13,15) 59.3504 -DE/DX = 0.0 ! ! D49 D(17,12,13,16) -179.7182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004794 0.075021 0.004154 2 6 0 -0.015535 0.036532 1.525107 3 6 0 1.426485 0.089422 2.017868 4 6 0 2.287640 -0.002226 0.741564 5 6 0 1.395021 0.601522 -0.354085 6 1 0 1.411238 1.694226 -0.286699 7 1 0 1.709685 0.328302 -1.362997 8 1 0 3.248297 0.505858 0.842656 9 1 0 2.495189 -1.050946 0.507035 10 1 0 1.610918 1.040267 2.530176 11 1 0 1.656669 -0.701225 2.735638 12 6 0 -1.112806 -0.006762 2.279548 13 6 0 -1.160190 -0.043443 3.780003 14 1 0 -1.718638 0.811081 4.177450 15 1 0 -1.675231 -0.941893 4.137260 16 1 0 -0.165055 -0.028789 4.226172 17 1 0 -2.079018 -0.014534 1.777678 18 1 0 -0.121359 -0.940676 -0.393405 19 1 0 -0.817845 0.675799 -0.407964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521478 0.000000 3 C 2.470589 1.524806 0.000000 4 C 2.409356 2.433117 1.542381 0.000000 5 C 1.537862 2.416661 2.426809 1.536792 0.000000 6 H 2.170614 2.840119 2.808319 2.168721 1.094900 7 H 2.207417 3.376783 3.401105 2.207364 1.091588 8 H 3.386931 3.367285 2.207610 1.091434 2.208160 9 H 2.787581 2.919386 2.173748 1.094484 2.163920 10 H 3.150082 2.159398 1.095711 2.178044 2.925419 11 H 3.289988 2.192245 1.092382 2.205233 3.363331 12 C 2.532153 1.332313 2.554551 3.732084 3.687171 13 C 3.950444 2.530056 3.132676 4.595796 4.902629 14 H 4.571153 3.245829 3.882832 5.340135 5.502145 15 H 4.572421 3.245804 3.895648 5.302647 5.655153 16 H 4.226334 2.705989 2.724625 4.261327 4.879538 17 H 2.730533 2.079510 3.515259 4.487915 4.122243 18 H 1.096942 2.155649 3.044858 2.823494 2.163175 19 H 1.091708 2.188408 3.356414 3.380114 2.214768 6 7 8 9 10 6 H 0.000000 7 H 1.764436 0.000000 8 H 2.462203 2.695135 0.000000 9 H 3.056293 2.452827 1.761661 0.000000 10 H 2.898675 3.958970 2.411292 3.041087 0.000000 11 H 3.864315 4.226291 2.752036 2.406676 1.754167 12 C 3.981179 4.620266 4.620244 4.153282 2.928781 13 C 5.115642 5.901256 5.325832 5.008909 3.227310 14 H 5.523106 6.533225 5.990363 5.890282 3.721825 15 H 6.003900 6.582087 6.098485 5.530174 4.160583 16 H 5.081288 5.906012 4.835804 4.685475 2.678313 17 H 4.400386 4.933117 5.433724 4.859223 3.910817 18 H 3.050073 2.429637 3.869739 2.769345 3.933478 19 H 2.453714 2.724197 4.257516 3.846435 3.829412 11 12 13 14 15 11 H 0.000000 12 C 2.891417 0.000000 13 C 3.075398 1.501651 0.000000 14 H 3.969709 2.153585 1.095463 0.000000 15 H 3.622710 2.154503 1.095496 1.753971 0.000000 16 H 2.447967 2.165194 1.090676 1.766742 1.767002 17 H 3.917217 1.088806 2.203267 2.563283 2.567229 18 H 3.606886 2.999974 4.393351 5.149045 4.789723 19 H 4.231034 2.788478 4.263048 4.675013 4.900112 16 17 18 19 16 H 0.000000 17 H 3.107826 0.000000 18 H 4.708921 3.066557 0.000000 19 H 4.732631 2.616132 1.760197 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 0.827514 1.250955 -0.163473 2 6 0 -0.338686 0.279007 -0.062522 3 6 0 0.221112 -1.136579 0.025658 4 6 0 1.740413 -0.978619 -0.188143 5 6 0 2.042249 0.440438 0.318711 6 1 0 2.082549 0.443728 1.412864 7 1 0 2.992126 0.834106 -0.047790 8 1 0 2.321155 -1.750037 0.320662 9 1 0 1.974854 -1.042986 -1.255284 10 1 0 0.021153 -1.555565 1.018155 11 1 0 -0.234746 -1.816691 -0.697488 12 6 0 -1.623580 0.629723 -0.029286 13 6 0 -2.797705 -0.300955 0.071833 14 1 0 -3.396858 -0.083789 0.962841 15 1 0 -3.468348 -0.185775 -0.786703 16 1 0 -2.493693 -1.347267 0.120645 17 1 0 -1.866067 1.690131 -0.076536 18 1 0 0.979210 1.540803 -1.210496 19 1 0 0.660770 2.169513 0.402456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7340601 1.7400126 1.4137151 ********************************************************************** 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 -- -10.16760 -10.16405 -10.16317 -10.16152 -10.16121 Alpha occ. eigenvalues -- -10.15993 -10.15735 -0.84182 -0.77034 -0.71282 Alpha occ. eigenvalues -- -0.69423 -0.61631 -0.57314 -0.51530 -0.48088 Alpha occ. eigenvalues -- -0.47174 -0.42178 -0.41369 -0.40959 -0.38469 Alpha occ. eigenvalues -- -0.38027 -0.35233 -0.34252 -0.33698 -0.32489 Alpha occ. eigenvalues -- -0.31670 -0.23381 Alpha virt. eigenvalues -- 0.00524 0.00568 0.01985 0.02606 0.03701 Alpha virt. eigenvalues -- 0.04288 0.04453 0.05332 0.05942 0.06586 Alpha virt. eigenvalues -- 0.07434 0.08265 0.09310 0.09605 0.09978 Alpha virt. eigenvalues -- 0.11366 0.11472 0.12212 0.13003 0.13751 Alpha virt. eigenvalues -- 0.14262 0.15265 0.15327 0.17354 0.17657 Alpha virt. eigenvalues -- 0.18448 0.18951 0.19117 0.20065 0.21114 Alpha virt. eigenvalues -- 0.21453 0.21772 0.22107 0.22581 0.23527 Alpha virt. eigenvalues -- 0.24732 0.24961 0.26206 0.26776 0.27967 Alpha virt. eigenvalues -- 0.28027 0.28805 0.29654 0.30146 0.31325 Alpha virt. eigenvalues -- 0.32538 0.35759 0.39892 0.40048 0.41963 Alpha virt. eigenvalues -- 0.44664 0.45280 0.46245 0.47435 0.48617 Alpha virt. eigenvalues -- 0.49504 0.51978 0.52970 0.54074 0.55331 Alpha virt. eigenvalues -- 0.55756 0.56641 0.58016 0.59275 0.60423 Alpha virt. eigenvalues -- 0.61432 0.62044 0.63696 0.64805 0.65468 Alpha virt. eigenvalues -- 0.65790 0.66509 0.67534 0.68040 0.69553 Alpha virt. eigenvalues -- 0.70517 0.71941 0.72632 0.72993 0.73499 Alpha virt. eigenvalues -- 0.74127 0.75815 0.76827 0.78472 0.83621 Alpha virt. eigenvalues -- 0.85508 0.87374 0.91027 0.93050 0.94396 Alpha virt. eigenvalues -- 0.97964 0.99047 0.99516 1.01746 1.02684 Alpha virt. eigenvalues -- 1.04692 1.07221 1.08760 1.10608 1.14324 Alpha virt. eigenvalues -- 1.15416 1.18352 1.18957 1.20657 1.24371 Alpha virt. eigenvalues -- 1.24870 1.26913 1.27433 1.29063 1.31167 Alpha virt. eigenvalues -- 1.32866 1.35910 1.37698 1.38966 1.39553 Alpha virt. eigenvalues -- 1.42731 1.44287 1.45567 1.46063 1.47933 Alpha virt. eigenvalues -- 1.51051 1.62486 1.69211 1.70466 1.71460 Alpha virt. eigenvalues -- 1.75244 1.77116 1.84131 1.85226 1.85653 Alpha virt. eigenvalues -- 1.87152 1.89715 1.91849 1.93586 1.95870 Alpha virt. eigenvalues -- 2.00752 2.03127 2.13070 2.15748 2.18130 Alpha virt. eigenvalues -- 2.20254 2.21851 2.23752 2.24310 2.26818 Alpha virt. eigenvalues -- 2.29470 2.32842 2.34577 2.36147 2.37381 Alpha virt. eigenvalues -- 2.38079 2.40453 2.43383 2.45854 2.48302 Alpha virt. eigenvalues -- 2.51168 2.54057 2.56727 2.60409 2.66067 Alpha virt. eigenvalues -- 2.71013 2.72200 2.74435 2.76764 2.79158 Alpha virt. eigenvalues -- 2.79378 2.82660 2.83897 2.85470 2.87657 Alpha virt. eigenvalues -- 2.88791 2.92868 2.96960 3.01432 3.04936 Alpha virt. eigenvalues -- 3.13502 3.16057 3.18404 3.21355 3.23371 Alpha virt. eigenvalues -- 3.24655 3.30514 3.34283 3.36409 3.36628 Alpha virt. eigenvalues -- 3.37964 3.39675 3.42925 3.43332 3.48068 Alpha virt. eigenvalues -- 3.48597 3.50374 3.50768 3.53389 3.56119 Alpha virt. eigenvalues -- 3.56847 3.58348 3.60351 3.60698 3.62022 Alpha virt. eigenvalues -- 3.62344 3.65197 3.68117 3.70771 3.71813 Alpha virt. eigenvalues -- 3.74095 3.76028 3.78795 3.83447 3.86168 Alpha virt. eigenvalues -- 3.88564 3.92420 3.95422 4.07658 4.17795 Alpha virt. eigenvalues -- 4.19173 4.21505 4.26329 4.29375 4.31486 Alpha virt. eigenvalues -- 4.35514 4.40108 4.45828 4.53733 4.54840 Alpha virt. eigenvalues -- 4.60433 4.95026 23.75595 23.88923 23.92530 Alpha virt. eigenvalues -- 23.99942 24.06803 24.19549 24.28756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.518265 0.140830 -0.031782 0.055876 0.191661 -0.087738 2 C 0.140830 5.469229 0.309070 -0.066193 -0.027076 0.019241 3 C -0.031782 0.309070 5.613523 0.109255 0.038790 -0.011435 4 C 0.055876 -0.066193 0.109255 5.333949 0.155975 -0.064184 5 C 0.191661 -0.027076 0.038790 0.155975 5.205314 0.455995 6 H -0.087738 0.019241 -0.011435 -0.064184 0.455995 0.597840 7 H -0.024937 0.001439 0.025738 -0.044217 0.413467 -0.041328 8 H 0.027843 -0.006613 -0.019137 0.415185 -0.045203 -0.008888 9 H -0.017516 0.018244 -0.085286 0.443694 -0.048003 0.007406 10 H -0.003056 -0.083623 0.412748 -0.053641 0.019974 -0.000014 11 H 0.005148 -0.050689 0.422228 -0.001993 0.006089 -0.000162 12 C -0.055410 -0.219248 -0.177687 -0.068878 -0.096258 0.032243 13 C -0.086209 -0.020229 -0.015572 -0.009843 -0.001731 0.000092 14 H 0.001935 -0.013278 -0.001155 -0.002351 0.002206 -0.000017 15 H 0.002976 -0.030415 -0.005307 0.002644 -0.001904 0.000003 16 H -0.002158 0.004769 0.010315 0.003183 0.000860 -0.000002 17 H -0.012746 -0.074150 0.006252 -0.001088 0.001054 0.000045 18 H 0.408359 -0.059962 -0.015119 0.016032 -0.065147 0.008084 19 H 0.424892 -0.052125 0.005192 0.009087 -0.012051 -0.010151 7 8 9 10 11 12 1 C -0.024937 0.027843 -0.017516 -0.003056 0.005148 -0.055410 2 C 0.001439 -0.006613 0.018244 -0.083623 -0.050689 -0.219248 3 C 0.025738 -0.019137 -0.085286 0.412748 0.422228 -0.177687 4 C -0.044217 0.415185 0.443694 -0.053641 -0.001993 -0.068878 5 C 0.413467 -0.045203 -0.048003 0.019974 0.006089 -0.096258 6 H -0.041328 -0.008888 0.007406 -0.000014 -0.000162 0.032243 7 H 0.594314 0.000676 -0.009256 -0.000343 -0.000179 -0.008253 8 H 0.000676 0.594896 -0.042346 -0.011666 0.001632 -0.008959 9 H -0.009256 -0.042346 0.601018 0.007868 -0.012708 0.030842 10 H -0.000343 -0.011666 0.007868 0.598675 -0.045536 0.039591 11 H -0.000179 0.001632 -0.012708 -0.045536 0.591680 -0.031363 12 C -0.008253 -0.008959 0.030842 0.039591 -0.031363 6.069757 13 C 0.000115 -0.000323 -0.000055 -0.003158 -0.002831 0.248416 14 H -0.000002 0.000001 0.000002 0.000992 -0.000457 -0.034027 15 H 0.000000 -0.000002 -0.000013 -0.000473 0.001038 -0.013291 16 H 0.000001 0.000019 0.000002 -0.000371 -0.000290 -0.068603 17 H -0.000045 0.000029 0.000015 -0.000329 -0.000290 0.431635 18 H -0.009553 -0.000236 -0.000111 -0.000802 0.000348 0.034412 19 H 0.000400 -0.000278 -0.000130 -0.000066 -0.000262 -0.022410 13 14 15 16 17 18 1 C -0.086209 0.001935 0.002976 -0.002158 -0.012746 0.408359 2 C -0.020229 -0.013278 -0.030415 0.004769 -0.074150 -0.059962 3 C -0.015572 -0.001155 -0.005307 0.010315 0.006252 -0.015119 4 C -0.009843 -0.002351 0.002644 0.003183 -0.001088 0.016032 5 C -0.001731 0.002206 -0.001904 0.000860 0.001054 -0.065147 6 H 0.000092 -0.000017 0.000003 -0.000002 0.000045 0.008084 7 H 0.000115 -0.000002 0.000000 0.000001 -0.000045 -0.009553 8 H -0.000323 0.000001 -0.000002 0.000019 0.000029 -0.000236 9 H -0.000055 0.000002 -0.000013 0.000002 0.000015 -0.000111 10 H -0.003158 0.000992 -0.000473 -0.000371 -0.000329 -0.000802 11 H -0.002831 -0.000457 0.001038 -0.000290 -0.000290 0.000348 12 C 0.248416 -0.034027 -0.013291 -0.068603 0.431635 0.034412 13 C 5.221173 0.407968 0.407594 0.421038 -0.038796 0.000621 14 H 0.407968 0.579142 -0.037095 -0.027954 -0.002809 -0.000089 15 H 0.407594 -0.037095 0.580021 -0.028785 -0.003052 0.000195 16 H 0.421038 -0.027954 -0.028785 0.562776 0.006759 -0.000021 17 H -0.038796 -0.002809 -0.003052 0.006759 0.599146 0.001095 18 H 0.000621 -0.000089 0.000195 -0.000021 0.001095 0.606397 19 H -0.001659 0.000130 -0.000083 0.000020 0.003043 -0.041988 19 1 C 0.424892 2 C -0.052125 3 C 0.005192 4 C 0.009087 5 C -0.012051 6 H -0.010151 7 H 0.000400 8 H -0.000278 9 H -0.000130 10 H -0.000066 11 H -0.000262 12 C -0.022410 13 C -0.001659 14 H 0.000130 15 H -0.000083 16 H 0.000020 17 H 0.003043 18 H -0.041988 19 H 0.586163 Mulliken charges: 1 1 C -0.456233 2 C 0.740777 3 C -0.590629 4 C -0.232493 5 C -0.194012 6 H 0.102973 7 H 0.101964 8 H 0.103369 9 H 0.106334 10 H 0.123230 11 H 0.118598 12 C -0.082507 13 C -0.526612 14 H 0.126858 15 H 0.125949 16 H 0.118442 17 H 0.084232 18 H 0.117486 19 H 0.112276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226471 2 C 0.740777 3 C -0.348801 4 C -0.022791 5 C 0.010925 12 C 0.001725 13 C -0.155364 Electronic spatial extent (au): = 914.1162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3319 Y= -0.2595 Z= 0.0127 Tot= 0.4215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5667 YY= -44.7713 ZZ= -45.9975 XY= 0.0832 XZ= -0.2295 YZ= -0.1789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5452 YY= 0.3405 ZZ= -0.8857 XY= 0.0832 XZ= -0.2295 YZ= -0.1789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3964 YYY= 0.5243 ZZZ= 0.1100 XYY= -0.5104 XXY= 1.1568 XXZ= -0.5586 XZZ= 1.9887 YZZ= -1.2377 YYZ= 0.4955 XYZ= -0.8975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.3701 YYYY= -297.6853 ZZZZ= -95.3485 XXXY= -3.7742 XXXZ= -1.9159 YYYX= -1.8855 YYYZ= 0.8891 ZZZX= -1.1694 ZZZY= -0.4518 XXYY= -200.3170 XXZZ= -163.4160 YYZZ= -65.6352 XXYZ= -1.9172 YYXZ= 1.2773 ZZXY= 0.8335 N-N= 3.009513030800D+02 E-N=-1.236505306501D+03 KE= 2.726946174034D+02 B after Tr= -0.001194 -0.017048 -0.000878 Rot= 0.999997 0.002236 0.000035 -0.000135 Ang= 0.26 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 C,2,B11,1,A10,5,D9,0 C,12,B12,2,A11,1,D10,0 H,13,B13,12,A12,2,D11,0 H,13,B14,12,A13,2,D12,0 H,13,B15,12,A14,2,D13,0 H,12,B16,2,A15,1,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.52147814 B2=1.52480605 B3=1.5423808 B4=1.53679168 B5=1.0948995 B6=1.09158831 B7=1.09143448 B8=1.09448372 B9=1.09571093 B10=1.09238237 B11=1.33231326 B12=1.50165101 B13=1.09546313 B14=1.0954962 B15=1.09067637 B16=1.08880606 B17=1.09694153 B18=1.09170818 A1=108.3908474 A2=104.98347066 A3=104.02328425 A4=109.85203554 A5=113.15269455 A6=112.77562162 A7=109.88470166 A8=109.90014434 A9=112.73764624 A10=124.93905252 A11=126.34129684 A12=111.07280474 A13=111.14459375 A14=112.31086728 A15=118.03898661 A16=109.76275549 A17=112.70781016 D1=-6.25210865 D2=27.84214383 D3=78.3515517 D4=-161.37872453 D5=150.91749834 D6=-89.30080613 D7=112.18144379 D8=-129.08016885 D9=160.95325757 D10=-179.90035337 D11=120.97855423 D12=-120.80669884 D13=0.1247339 D14=-0.06085963 D15=99.21795418 D16=-141.53762376 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 ethylenecyclopentane\\0,1\C,-0.0047941733,0.075021 1639,0.0041541538\C,-0.0155354786,0.0365318555,1.5251074517\C,1.426484 9829,0.0894217351,2.0178681868\C,2.2876399237,-0.0022257236,0.74156436 57\C,1.3950207025,0.6015221013,-0.3540852801\H,1.4112383752,1.69422560 32,-0.2866986213\H,1.7096852673,0.3283019105,-1.3629965624\H,3.2482965 503,0.5058575291,0.8426557652\H,2.4951885616,-1.050946026,0.507035234\ H,1.6109181722,1.0402671643,2.5301764929\H,1.6566694742,-0.7012245211, 2.7356375413\C,-1.1128064324,-0.0067618059,2.279548128\C,-1.1601896987 ,-0.0434428816,3.7800030814\H,-1.7186381746,0.8110808074,4.1774499775\ H,-1.6752308906,-0.9418927088,4.1372598681\H,-0.1650548946,-0.02878894 55,4.2261722591\H,-2.079017999,-0.0145337122,1.7776781844\H,-0.1213589 65,-0.9406756717,-0.3934050223\H,-0.8178451986,0.675798517,-0.40796398 8\\Version=ES64L-G16RevC.01\State=1-A\HF=-274.04166\RMSD=9.750e-09\RMS F=7.904e-06\Dipole=0.1622198,0.0091341,-0.0331607\Quadrupole=0.2556082 ,-0.6889851,0.4333769,0.0036854,-0.066055,0.1153734\PG=C01 [X(C7H12)]\ \@ The archive entry for this job was punched. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 1 hours 57 minutes 4.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:50:57 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-13362/557334/Gau-10699.chk" -------------------------- C7H12 ethylenecyclopentane -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0047941733,0.0750211639,0.0041541538 C,0,-0.0155354786,0.0365318555,1.5251074517 C,0,1.4264849829,0.0894217351,2.0178681868 C,0,2.2876399237,-0.0022257236,0.7415643657 C,0,1.3950207025,0.6015221013,-0.3540852801 H,0,1.4112383752,1.6942256032,-0.2866986213 H,0,1.7096852673,0.3283019105,-1.3629965624 H,0,3.2482965503,0.5058575291,0.8426557652 H,0,2.4951885616,-1.050946026,0.507035234 H,0,1.6109181722,1.0402671643,2.5301764929 H,0,1.6566694742,-0.7012245211,2.7356375413 C,0,-1.1128064324,-0.0067618059,2.279548128 C,0,-1.1601896987,-0.0434428816,3.7800030814 H,0,-1.7186381746,0.8110808074,4.1774499775 H,0,-1.6752308906,-0.9418927088,4.1372598681 H,0,-0.1650548946,-0.0287889455,4.2261722591 H,0,-2.079017999,-0.0145337122,1.7776781844 H,0,-0.121358965,-0.9406756717,-0.3934050223 H,0,-0.8178451986,0.675798517,-0.407963988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5379 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5248 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3323 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5424 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5368 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0916 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5017 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0907 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.3564 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.7628 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.7078 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 109.2264 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 113.6756 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.0734 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.3908 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 124.9391 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 126.6554 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 104.9835 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 109.9001 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 112.7376 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 110.1503 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.5234 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 106.583 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 104.0233 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 112.7756 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 109.8847 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 113.2277 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 109.5001 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 107.3971 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 103.1862 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 109.9267 calculate D2E/DX2 analytically ! ! A24 A(1,5,7) 113.0789 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.852 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 113.1527 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.6023 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 126.3413 calculate D2E/DX2 analytically ! ! A29 A(2,12,17) 118.039 calculate D2E/DX2 analytically ! ! A30 A(13,12,17) 115.6195 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 111.0728 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 111.1446 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 112.3109 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.3652 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 107.8321 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 107.8529 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -17.7279 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 160.9533 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 99.218 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,12) -82.1009 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -141.5376 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,12) 37.1435 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 34.7395 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) -82.3857 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) 157.3412 calculate D2E/DX2 analytically ! ! D10 D(18,1,5,4) -82.5769 calculate D2E/DX2 analytically ! ! D11 D(18,1,5,6) 160.2979 calculate D2E/DX2 analytically ! ! D12 D(18,1,5,7) 40.0247 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,4) 157.9227 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,6) 40.7975 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,7) -79.4756 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -6.2521 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 112.1814 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -129.0802 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 175.0956 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,10) -66.4709 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,11) 52.2675 calculate D2E/DX2 analytically ! ! D22 D(1,2,12,13) -179.9004 calculate D2E/DX2 analytically ! ! D23 D(1,2,12,17) -0.0609 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,13) -1.4604 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,17) 178.3791 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 27.8421 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,8) 150.9175 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -89.3008 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) -90.4225 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,8) 32.6529 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,9) 152.4346 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,5) 150.8083 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,8) -86.1163 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,9) 33.6654 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) -38.8264 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) 78.3516 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) -161.3787 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -161.6054 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -44.4275 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 75.8423 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,1) 78.5836 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,6) -164.2385 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,7) -43.9688 calculate D2E/DX2 analytically ! ! D44 D(2,12,13,14) 120.9786 calculate D2E/DX2 analytically ! ! D45 D(2,12,13,15) -120.8067 calculate D2E/DX2 analytically ! ! D46 D(2,12,13,16) 0.1247 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) -58.8643 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,15) 59.3504 calculate D2E/DX2 analytically ! ! D49 D(17,12,13,16) -179.7182 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 -0.004794 0.075021 0.004154 2 6 0 -0.015535 0.036532 1.525107 3 6 0 1.426485 0.089422 2.017868 4 6 0 2.287640 -0.002226 0.741564 5 6 0 1.395021 0.601522 -0.354085 6 1 0 1.411238 1.694226 -0.286699 7 1 0 1.709685 0.328302 -1.362997 8 1 0 3.248297 0.505858 0.842656 9 1 0 2.495189 -1.050946 0.507035 10 1 0 1.610918 1.040267 2.530176 11 1 0 1.656669 -0.701225 2.735638 12 6 0 -1.112806 -0.006762 2.279548 13 6 0 -1.160190 -0.043443 3.780003 14 1 0 -1.718638 0.811081 4.177450 15 1 0 -1.675231 -0.941893 4.137260 16 1 0 -0.165055 -0.028789 4.226172 17 1 0 -2.079018 -0.014534 1.777678 18 1 0 -0.121359 -0.940676 -0.393405 19 1 0 -0.817845 0.675799 -0.407964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521478 0.000000 3 C 2.470589 1.524806 0.000000 4 C 2.409356 2.433117 1.542381 0.000000 5 C 1.537862 2.416661 2.426809 1.536792 0.000000 6 H 2.170614 2.840119 2.808319 2.168721 1.094900 7 H 2.207417 3.376783 3.401105 2.207364 1.091588 8 H 3.386931 3.367285 2.207610 1.091434 2.208160 9 H 2.787581 2.919386 2.173748 1.094484 2.163920 10 H 3.150082 2.159398 1.095711 2.178044 2.925419 11 H 3.289988 2.192245 1.092382 2.205233 3.363331 12 C 2.532153 1.332313 2.554551 3.732084 3.687171 13 C 3.950444 2.530056 3.132676 4.595796 4.902629 14 H 4.571153 3.245829 3.882832 5.340135 5.502145 15 H 4.572421 3.245804 3.895648 5.302647 5.655153 16 H 4.226334 2.705989 2.724625 4.261327 4.879538 17 H 2.730533 2.079510 3.515259 4.487915 4.122243 18 H 1.096942 2.155649 3.044858 2.823494 2.163175 19 H 1.091708 2.188408 3.356414 3.380114 2.214768 6 7 8 9 10 6 H 0.000000 7 H 1.764436 0.000000 8 H 2.462203 2.695135 0.000000 9 H 3.056293 2.452827 1.761661 0.000000 10 H 2.898675 3.958970 2.411292 3.041087 0.000000 11 H 3.864315 4.226291 2.752036 2.406676 1.754167 12 C 3.981179 4.620266 4.620244 4.153282 2.928781 13 C 5.115642 5.901256 5.325832 5.008909 3.227310 14 H 5.523106 6.533225 5.990363 5.890282 3.721825 15 H 6.003900 6.582087 6.098485 5.530174 4.160583 16 H 5.081288 5.906012 4.835804 4.685475 2.678313 17 H 4.400386 4.933117 5.433724 4.859223 3.910817 18 H 3.050073 2.429637 3.869739 2.769345 3.933478 19 H 2.453714 2.724197 4.257516 3.846435 3.829412 11 12 13 14 15 11 H 0.000000 12 C 2.891417 0.000000 13 C 3.075398 1.501651 0.000000 14 H 3.969709 2.153585 1.095463 0.000000 15 H 3.622710 2.154503 1.095496 1.753971 0.000000 16 H 2.447967 2.165194 1.090676 1.766742 1.767002 17 H 3.917217 1.088806 2.203267 2.563283 2.567229 18 H 3.606886 2.999974 4.393351 5.149045 4.789723 19 H 4.231034 2.788478 4.263048 4.675013 4.900112 16 17 18 19 16 H 0.000000 17 H 3.107826 0.000000 18 H 4.708921 3.066557 0.000000 19 H 4.732631 2.616132 1.760197 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 0.827514 1.250955 -0.163473 2 6 0 -0.338686 0.279007 -0.062522 3 6 0 0.221112 -1.136579 0.025658 4 6 0 1.740413 -0.978619 -0.188143 5 6 0 2.042249 0.440438 0.318711 6 1 0 2.082549 0.443728 1.412864 7 1 0 2.992126 0.834106 -0.047790 8 1 0 2.321155 -1.750037 0.320662 9 1 0 1.974854 -1.042986 -1.255284 10 1 0 0.021153 -1.555565 1.018155 11 1 0 -0.234746 -1.816691 -0.697488 12 6 0 -1.623580 0.629723 -0.029286 13 6 0 -2.797705 -0.300955 0.071833 14 1 0 -3.396858 -0.083789 0.962841 15 1 0 -3.468348 -0.185775 -0.786703 16 1 0 -2.493693 -1.347267 0.120645 17 1 0 -1.866067 1.690131 -0.076536 18 1 0 0.979210 1.540803 -1.210496 19 1 0 0.660770 2.169513 0.402456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7340601 1.7400126 1.4137151 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 300.9513030800 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 0.827514 1.250955 -0.163473 2 C 2 1.9255 1.100 -0.338686 0.279007 -0.062522 3 C 3 1.9255 1.100 0.221112 -1.136579 0.025658 4 C 4 1.9255 1.100 1.740413 -0.978619 -0.188143 5 C 5 1.9255 1.100 2.042249 0.440438 0.318711 6 H 6 1.4430 1.100 2.082549 0.443728 1.412864 7 H 7 1.4430 1.100 2.992126 0.834106 -0.047790 8 H 8 1.4430 1.100 2.321155 -1.750037 0.320662 9 H 9 1.4430 1.100 1.974854 -1.042986 -1.255284 10 H 10 1.4430 1.100 0.021153 -1.555565 1.018155 11 H 11 1.4430 1.100 -0.234746 -1.816691 -0.697488 12 C 12 1.9255 1.100 -1.623580 0.629723 -0.029286 13 C 13 1.9255 1.100 -2.797705 -0.300955 0.071833 14 H 14 1.4430 1.100 -3.396858 -0.083789 0.962841 15 H 15 1.4430 1.100 -3.468348 -0.185775 -0.786703 16 H 16 1.4430 1.100 -2.493693 -1.347267 0.120645 17 H 17 1.4430 1.100 -1.866067 1.690131 -0.076536 18 H 18 1.4430 1.100 0.979210 1.540803 -1.210496 19 H 19 1.4430 1.100 0.660770 2.169513 0.402456 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 5.88D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557334/Gau-10699.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= 5989707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1412. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1404 161. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1412. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1406 163. Error on total polarization charges = 0.01473 SCF Done: E(RB3LYP) = -274.041660040 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 0.10321764D+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=597773709. 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= 8.30D+01 5.33D+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= 9.15D+00 7.61D-01. 57 vectors produced by pass 2 Test12= 1.05D-14 1.67D-09 XBig12= 1.19D-01 5.87D-02. 57 vectors produced by pass 3 Test12= 1.05D-14 1.67D-09 XBig12= 3.46D-04 2.56D-03. 57 vectors produced by pass 4 Test12= 1.05D-14 1.67D-09 XBig12= 5.45D-07 7.69D-05. 31 vectors produced by pass 5 Test12= 1.05D-14 1.67D-09 XBig12= 6.76D-10 2.54D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.67D-09 XBig12= 8.17D-13 9.43D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.67D-09 XBig12= 9.66D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 324 with 60 vectors. Isotropic polarizability for W= 0.000000 109.37 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 -- -10.16760 -10.16405 -10.16317 -10.16152 -10.16121 Alpha occ. eigenvalues -- -10.15993 -10.15735 -0.84182 -0.77034 -0.71282 Alpha occ. eigenvalues -- -0.69423 -0.61631 -0.57314 -0.51530 -0.48088 Alpha occ. eigenvalues -- -0.47174 -0.42178 -0.41369 -0.40959 -0.38469 Alpha occ. eigenvalues -- -0.38027 -0.35233 -0.34252 -0.33698 -0.32489 Alpha occ. eigenvalues -- -0.31670 -0.23381 Alpha virt. eigenvalues -- 0.00524 0.00568 0.01985 0.02606 0.03701 Alpha virt. eigenvalues -- 0.04288 0.04453 0.05332 0.05942 0.06586 Alpha virt. eigenvalues -- 0.07434 0.08265 0.09310 0.09605 0.09978 Alpha virt. eigenvalues -- 0.11366 0.11472 0.12212 0.13003 0.13751 Alpha virt. eigenvalues -- 0.14262 0.15265 0.15327 0.17354 0.17657 Alpha virt. eigenvalues -- 0.18448 0.18951 0.19117 0.20065 0.21114 Alpha virt. eigenvalues -- 0.21453 0.21772 0.22107 0.22581 0.23527 Alpha virt. eigenvalues -- 0.24732 0.24961 0.26206 0.26776 0.27967 Alpha virt. eigenvalues -- 0.28027 0.28805 0.29654 0.30146 0.31325 Alpha virt. eigenvalues -- 0.32538 0.35759 0.39892 0.40048 0.41963 Alpha virt. eigenvalues -- 0.44664 0.45280 0.46245 0.47435 0.48617 Alpha virt. eigenvalues -- 0.49504 0.51978 0.52970 0.54074 0.55331 Alpha virt. eigenvalues -- 0.55756 0.56641 0.58016 0.59275 0.60423 Alpha virt. eigenvalues -- 0.61432 0.62044 0.63696 0.64805 0.65468 Alpha virt. eigenvalues -- 0.65790 0.66509 0.67534 0.68040 0.69553 Alpha virt. eigenvalues -- 0.70517 0.71941 0.72632 0.72993 0.73499 Alpha virt. eigenvalues -- 0.74127 0.75815 0.76827 0.78472 0.83621 Alpha virt. eigenvalues -- 0.85508 0.87374 0.91027 0.93050 0.94396 Alpha virt. eigenvalues -- 0.97964 0.99047 0.99516 1.01746 1.02684 Alpha virt. eigenvalues -- 1.04692 1.07221 1.08760 1.10608 1.14324 Alpha virt. eigenvalues -- 1.15416 1.18352 1.18957 1.20657 1.24371 Alpha virt. eigenvalues -- 1.24870 1.26913 1.27433 1.29063 1.31167 Alpha virt. eigenvalues -- 1.32866 1.35910 1.37698 1.38966 1.39553 Alpha virt. eigenvalues -- 1.42731 1.44287 1.45567 1.46063 1.47933 Alpha virt. eigenvalues -- 1.51051 1.62486 1.69211 1.70466 1.71460 Alpha virt. eigenvalues -- 1.75244 1.77116 1.84131 1.85226 1.85653 Alpha virt. eigenvalues -- 1.87152 1.89715 1.91849 1.93586 1.95870 Alpha virt. eigenvalues -- 2.00752 2.03127 2.13070 2.15748 2.18130 Alpha virt. eigenvalues -- 2.20254 2.21851 2.23752 2.24310 2.26818 Alpha virt. eigenvalues -- 2.29470 2.32842 2.34577 2.36147 2.37381 Alpha virt. eigenvalues -- 2.38079 2.40453 2.43383 2.45854 2.48302 Alpha virt. eigenvalues -- 2.51168 2.54057 2.56727 2.60409 2.66067 Alpha virt. eigenvalues -- 2.71013 2.72200 2.74435 2.76764 2.79158 Alpha virt. eigenvalues -- 2.79378 2.82660 2.83897 2.85470 2.87657 Alpha virt. eigenvalues -- 2.88791 2.92868 2.96960 3.01432 3.04936 Alpha virt. eigenvalues -- 3.13502 3.16057 3.18404 3.21355 3.23371 Alpha virt. eigenvalues -- 3.24655 3.30514 3.34283 3.36409 3.36628 Alpha virt. eigenvalues -- 3.37964 3.39675 3.42925 3.43332 3.48068 Alpha virt. eigenvalues -- 3.48597 3.50374 3.50768 3.53389 3.56119 Alpha virt. eigenvalues -- 3.56847 3.58348 3.60351 3.60698 3.62022 Alpha virt. eigenvalues -- 3.62344 3.65197 3.68117 3.70771 3.71813 Alpha virt. eigenvalues -- 3.74095 3.76028 3.78795 3.83447 3.86168 Alpha virt. eigenvalues -- 3.88564 3.92420 3.95422 4.07658 4.17795 Alpha virt. eigenvalues -- 4.19173 4.21505 4.26329 4.29375 4.31486 Alpha virt. eigenvalues -- 4.35514 4.40108 4.45828 4.53733 4.54840 Alpha virt. eigenvalues -- 4.60433 4.95026 23.75595 23.88923 23.92530 Alpha virt. eigenvalues -- 23.99942 24.06803 24.19549 24.28756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.518265 0.140830 -0.031782 0.055876 0.191661 -0.087738 2 C 0.140830 5.469230 0.309070 -0.066193 -0.027076 0.019241 3 C -0.031782 0.309070 5.613523 0.109255 0.038790 -0.011436 4 C 0.055876 -0.066193 0.109255 5.333949 0.155975 -0.064184 5 C 0.191661 -0.027076 0.038790 0.155975 5.205314 0.455995 6 H -0.087738 0.019241 -0.011436 -0.064184 0.455995 0.597840 7 H -0.024937 0.001439 0.025738 -0.044216 0.413467 -0.041328 8 H 0.027843 -0.006613 -0.019137 0.415185 -0.045203 -0.008888 9 H -0.017516 0.018244 -0.085286 0.443694 -0.048003 0.007406 10 H -0.003056 -0.083623 0.412748 -0.053641 0.019974 -0.000014 11 H 0.005148 -0.050689 0.422228 -0.001993 0.006089 -0.000162 12 C -0.055411 -0.219248 -0.177687 -0.068878 -0.096258 0.032243 13 C -0.086209 -0.020229 -0.015572 -0.009843 -0.001731 0.000092 14 H 0.001935 -0.013278 -0.001155 -0.002351 0.002206 -0.000017 15 H 0.002976 -0.030415 -0.005307 0.002644 -0.001904 0.000003 16 H -0.002158 0.004769 0.010315 0.003183 0.000860 -0.000002 17 H -0.012746 -0.074150 0.006252 -0.001088 0.001054 0.000045 18 H 0.408359 -0.059962 -0.015119 0.016032 -0.065147 0.008084 19 H 0.424893 -0.052125 0.005192 0.009087 -0.012051 -0.010151 7 8 9 10 11 12 1 C -0.024937 0.027843 -0.017516 -0.003056 0.005148 -0.055411 2 C 0.001439 -0.006613 0.018244 -0.083623 -0.050689 -0.219248 3 C 0.025738 -0.019137 -0.085286 0.412748 0.422228 -0.177687 4 C -0.044216 0.415185 0.443694 -0.053641 -0.001993 -0.068878 5 C 0.413467 -0.045203 -0.048003 0.019974 0.006089 -0.096258 6 H -0.041328 -0.008888 0.007406 -0.000014 -0.000162 0.032243 7 H 0.594313 0.000676 -0.009256 -0.000343 -0.000179 -0.008253 8 H 0.000676 0.594896 -0.042346 -0.011666 0.001632 -0.008959 9 H -0.009256 -0.042346 0.601018 0.007868 -0.012708 0.030842 10 H -0.000343 -0.011666 0.007868 0.598675 -0.045536 0.039591 11 H -0.000179 0.001632 -0.012708 -0.045536 0.591680 -0.031363 12 C -0.008253 -0.008959 0.030842 0.039591 -0.031363 6.069757 13 C 0.000115 -0.000323 -0.000055 -0.003158 -0.002831 0.248416 14 H -0.000002 0.000001 0.000002 0.000992 -0.000457 -0.034027 15 H 0.000000 -0.000002 -0.000013 -0.000473 0.001038 -0.013291 16 H 0.000001 0.000019 0.000002 -0.000371 -0.000290 -0.068603 17 H -0.000045 0.000029 0.000015 -0.000329 -0.000290 0.431635 18 H -0.009553 -0.000236 -0.000111 -0.000802 0.000348 0.034412 19 H 0.000400 -0.000278 -0.000130 -0.000066 -0.000262 -0.022410 13 14 15 16 17 18 1 C -0.086209 0.001935 0.002976 -0.002158 -0.012746 0.408359 2 C -0.020229 -0.013278 -0.030415 0.004769 -0.074150 -0.059962 3 C -0.015572 -0.001155 -0.005307 0.010315 0.006252 -0.015119 4 C -0.009843 -0.002351 0.002644 0.003183 -0.001088 0.016032 5 C -0.001731 0.002206 -0.001904 0.000860 0.001054 -0.065147 6 H 0.000092 -0.000017 0.000003 -0.000002 0.000045 0.008084 7 H 0.000115 -0.000002 0.000000 0.000001 -0.000045 -0.009553 8 H -0.000323 0.000001 -0.000002 0.000019 0.000029 -0.000236 9 H -0.000055 0.000002 -0.000013 0.000002 0.000015 -0.000111 10 H -0.003158 0.000992 -0.000473 -0.000371 -0.000329 -0.000802 11 H -0.002831 -0.000457 0.001038 -0.000290 -0.000290 0.000348 12 C 0.248416 -0.034027 -0.013291 -0.068603 0.431635 0.034412 13 C 5.221173 0.407968 0.407594 0.421038 -0.038796 0.000621 14 H 0.407968 0.579142 -0.037095 -0.027954 -0.002809 -0.000089 15 H 0.407594 -0.037095 0.580022 -0.028785 -0.003052 0.000195 16 H 0.421038 -0.027954 -0.028785 0.562776 0.006759 -0.000021 17 H -0.038796 -0.002809 -0.003052 0.006759 0.599146 0.001095 18 H 0.000621 -0.000089 0.000195 -0.000021 0.001095 0.606397 19 H -0.001659 0.000130 -0.000083 0.000020 0.003043 -0.041988 19 1 C 0.424893 2 C -0.052125 3 C 0.005192 4 C 0.009087 5 C -0.012051 6 H -0.010151 7 H 0.000400 8 H -0.000278 9 H -0.000130 10 H -0.000066 11 H -0.000262 12 C -0.022410 13 C -0.001659 14 H 0.000130 15 H -0.000083 16 H 0.000020 17 H 0.003043 18 H -0.041988 19 H 0.586163 Mulliken charges: 1 1 C -0.456233 2 C 0.740777 3 C -0.590629 4 C -0.232493 5 C -0.194012 6 H 0.102973 7 H 0.101964 8 H 0.103369 9 H 0.106334 10 H 0.123230 11 H 0.118598 12 C -0.082507 13 C -0.526612 14 H 0.126858 15 H 0.125949 16 H 0.118442 17 H 0.084232 18 H 0.117486 19 H 0.112276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226471 2 C 0.740777 3 C -0.348801 4 C -0.022791 5 C 0.010925 12 C 0.001725 13 C -0.155364 APT charges: 1 1 C 0.101730 2 C 0.066674 3 C 0.101525 4 C 0.152056 5 C 0.138256 6 H -0.059069 7 H -0.057469 8 H -0.056765 9 H -0.061059 10 H -0.056883 11 H -0.051841 12 C -0.055213 13 C 0.056856 14 H -0.035363 15 H -0.034190 16 H -0.011289 17 H -0.020346 18 H -0.067013 19 H -0.050598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015881 2 C 0.066674 3 C -0.007199 4 C 0.034232 5 C 0.021718 12 C -0.075558 13 C -0.023985 Electronic spatial extent (au): = 914.1162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3319 Y= -0.2595 Z= 0.0127 Tot= 0.4215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5666 YY= -44.7713 ZZ= -45.9975 XY= 0.0832 XZ= -0.2295 YZ= -0.1789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5452 YY= 0.3405 ZZ= -0.8857 XY= 0.0832 XZ= -0.2295 YZ= -0.1789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3964 YYY= 0.5243 ZZZ= 0.1100 XYY= -0.5104 XXY= 1.1568 XXZ= -0.5586 XZZ= 1.9887 YZZ= -1.2377 YYZ= 0.4955 XYZ= -0.8975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.3701 YYYY= -297.6853 ZZZZ= -95.3485 XXXY= -3.7742 XXXZ= -1.9159 YYYX= -1.8855 YYYZ= 0.8891 ZZZX= -1.1694 ZZZY= -0.4518 XXYY= -200.3170 XXZZ= -163.4160 YYZZ= -65.6352 XXYZ= -1.9172 YYXZ= 1.2773 ZZXY= 0.8335 N-N= 3.009513030800D+02 E-N=-1.236505309182D+03 KE= 2.726946176777D+02 Exact polarizability: 134.344 -3.772 104.156 -0.976 -0.536 89.609 Approx polarizability: 135.715 -5.676 109.386 -1.393 -0.563 100.496 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 --- -7.8601 -4.5516 -0.0002 0.0005 0.0007 6.5124 Low frequencies --- 62.5947 118.1707 207.9533 Diagonal vibrational polarizability: 2.4574407 1.5146565 7.3835245 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 -- 62.5730 118.1702 207.9532 Red. masses -- 2.2327 1.0306 2.5654 Frc consts -- 0.0052 0.0085 0.0654 IR Inten -- 0.0183 0.4238 1.9040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.11 0.00 0.00 0.01 0.07 0.05 0.02 2 6 -0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.11 -0.08 3 6 0.01 0.02 0.20 -0.00 -0.00 -0.03 -0.09 0.09 0.02 4 6 -0.04 -0.00 -0.10 -0.00 0.00 -0.02 -0.11 -0.01 -0.05 5 6 0.06 -0.02 -0.12 -0.00 -0.01 0.01 -0.03 -0.08 0.08 6 1 0.25 -0.06 -0.12 -0.01 -0.02 0.01 -0.14 -0.17 0.08 7 1 0.00 -0.02 -0.26 0.00 -0.00 0.02 0.04 -0.12 0.20 8 1 0.06 -0.02 -0.24 -0.00 -0.01 -0.03 -0.12 -0.10 -0.16 9 1 -0.26 0.03 -0.15 0.01 0.02 -0.02 -0.17 0.09 -0.07 10 1 0.21 0.17 0.31 -0.01 -0.03 -0.05 -0.05 0.20 0.08 11 1 -0.13 -0.10 0.40 0.00 0.03 -0.06 -0.17 0.04 0.12 12 6 -0.01 -0.01 -0.05 0.00 0.00 0.02 -0.01 0.04 -0.14 13 6 -0.02 -0.01 -0.12 0.00 -0.00 0.01 0.15 -0.14 0.09 14 1 -0.09 0.00 -0.18 -0.32 0.37 -0.30 0.26 -0.16 0.17 15 1 0.05 -0.03 -0.18 0.30 -0.41 -0.28 -0.01 -0.35 0.19 16 1 -0.02 -0.01 -0.08 0.03 0.03 0.57 0.34 -0.08 0.15 17 1 -0.01 -0.02 -0.14 -0.00 0.00 0.01 -0.14 0.01 -0.22 18 1 -0.13 0.17 0.14 0.00 0.00 0.01 0.18 0.10 0.05 19 1 0.05 -0.06 0.26 0.00 -0.00 0.01 0.10 0.02 0.07 4 5 6 A A A Frequencies -- 215.0886 272.5985 444.1205 Red. masses -- 2.1819 1.7712 2.0767 Frc consts -- 0.0595 0.0775 0.2413 IR Inten -- 2.1405 2.9207 6.6156 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.03 -0.04 -0.13 0.05 -0.03 -0.00 2 6 -0.01 0.09 0.07 0.01 0.02 0.06 -0.01 0.04 0.24 3 6 -0.09 0.05 -0.03 0.01 0.01 0.06 -0.01 0.03 -0.03 4 6 -0.06 -0.06 0.10 -0.02 0.04 -0.08 0.01 0.03 -0.02 5 6 0.04 -0.00 -0.11 -0.05 -0.02 0.08 0.07 0.00 0.02 6 1 0.20 0.13 -0.12 -0.29 -0.10 0.09 0.12 0.02 0.01 7 1 0.01 -0.09 -0.29 0.02 -0.00 0.30 0.06 -0.01 -0.04 8 1 -0.17 -0.01 0.30 0.05 -0.03 -0.27 -0.00 -0.02 -0.08 9 1 0.05 -0.28 0.14 -0.14 0.22 -0.12 -0.01 0.10 -0.02 10 1 -0.23 -0.05 -0.11 0.13 0.07 0.11 -0.06 -0.35 -0.20 11 1 -0.06 0.17 -0.16 -0.06 -0.04 0.15 -0.01 0.31 -0.30 12 6 -0.01 0.05 0.14 0.01 0.02 0.13 -0.05 -0.02 -0.13 13 6 0.09 -0.11 -0.09 0.03 -0.02 -0.07 -0.06 -0.02 0.01 14 1 -0.06 -0.32 -0.14 -0.10 -0.15 -0.13 0.05 0.05 0.08 15 1 0.19 -0.09 -0.17 0.14 0.07 -0.15 -0.17 -0.07 0.09 16 1 0.22 -0.08 -0.20 0.06 -0.01 -0.17 -0.08 -0.03 0.06 17 1 -0.10 0.03 0.23 0.00 0.02 0.16 -0.09 -0.04 -0.40 18 1 -0.07 0.00 -0.04 0.08 -0.36 -0.21 -0.02 -0.37 -0.11 19 1 0.12 0.05 -0.03 0.05 0.13 -0.40 0.19 0.15 -0.27 7 8 9 A A A Frequencies -- 456.4336 576.1864 591.6864 Red. masses -- 3.2049 1.9128 2.7729 Frc consts -- 0.3934 0.3741 0.5720 IR Inten -- 1.1086 0.2226 9.2508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.04 0.02 0.05 -0.06 0.02 -0.06 -0.17 0.06 2 6 0.02 -0.10 0.12 0.00 -0.06 -0.10 -0.16 0.00 -0.04 3 6 -0.05 -0.14 0.01 -0.09 -0.04 0.00 0.06 0.02 -0.03 4 6 -0.06 0.03 -0.00 -0.11 0.11 0.05 0.13 0.00 -0.01 5 6 -0.13 0.07 -0.03 0.12 0.07 0.07 0.08 -0.03 0.03 6 1 -0.10 0.09 -0.03 0.46 0.24 0.05 0.28 -0.03 0.02 7 1 -0.16 0.10 -0.07 0.01 -0.05 -0.33 -0.06 0.13 -0.16 8 1 0.06 0.09 -0.05 -0.00 -0.04 -0.31 0.04 -0.04 0.03 9 1 -0.11 0.06 -0.02 -0.32 0.41 -0.01 0.21 0.00 0.00 10 1 -0.07 -0.35 -0.08 -0.22 -0.03 -0.02 0.19 0.16 0.06 11 1 0.00 0.00 -0.16 0.06 -0.07 -0.07 0.10 -0.19 0.14 12 6 0.12 0.11 -0.06 0.02 -0.03 0.02 -0.14 0.21 -0.02 13 6 0.25 0.08 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 14 1 0.27 -0.01 0.03 -0.00 0.02 -0.01 -0.01 -0.22 0.04 15 1 0.18 -0.04 0.02 0.02 0.02 -0.01 -0.07 -0.28 0.02 16 1 0.42 0.14 -0.01 -0.03 -0.01 -0.00 0.41 0.13 0.00 17 1 0.24 0.12 -0.20 0.05 -0.02 0.14 -0.09 0.23 0.12 18 1 -0.26 -0.04 0.00 0.17 -0.15 0.01 0.00 -0.34 0.02 19 1 -0.24 -0.06 0.02 -0.10 -0.01 -0.11 -0.04 -0.06 -0.12 10 11 12 A A A Frequencies -- 733.8774 824.1959 853.2627 Red. masses -- 1.7659 1.6016 1.5027 Frc consts -- 0.5604 0.6410 0.6446 IR Inten -- 2.1038 16.1523 7.7208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.08 0.07 0.11 0.03 -0.05 -0.07 -0.02 2 6 0.04 -0.01 0.02 0.01 0.01 0.04 0.00 0.03 -0.00 3 6 -0.02 0.14 -0.07 -0.01 -0.15 -0.02 0.06 0.11 0.06 4 6 -0.04 -0.01 -0.04 -0.03 -0.01 -0.02 0.04 -0.00 0.06 5 6 -0.03 0.01 0.03 -0.02 0.04 -0.01 -0.03 -0.07 -0.04 6 1 0.19 -0.03 0.02 -0.01 -0.00 -0.01 -0.14 -0.00 -0.04 7 1 -0.13 0.10 -0.15 0.03 -0.05 0.01 -0.02 -0.02 0.03 8 1 -0.26 -0.01 0.19 0.05 0.10 0.08 0.17 -0.09 -0.22 9 1 0.20 -0.15 0.02 0.04 -0.08 0.00 -0.27 0.16 -0.02 10 1 0.16 0.37 0.07 0.08 -0.01 0.06 -0.26 -0.05 -0.07 11 1 -0.22 0.01 0.19 -0.03 -0.26 0.11 0.23 0.25 -0.19 12 6 0.07 -0.10 -0.03 -0.01 0.02 -0.08 0.00 -0.02 -0.06 13 6 0.06 0.01 -0.01 -0.03 -0.01 -0.04 0.02 0.00 -0.03 14 1 0.15 0.22 0.00 0.15 0.09 0.06 0.16 0.17 0.03 15 1 0.01 0.11 0.03 -0.22 -0.20 0.09 -0.10 -0.05 0.06 16 1 -0.17 -0.05 0.06 0.05 0.02 0.10 -0.05 -0.01 0.07 17 1 0.07 -0.09 0.22 0.02 0.07 0.74 0.00 0.01 0.62 18 1 -0.04 -0.40 -0.02 0.03 -0.13 -0.04 -0.18 0.04 -0.01 19 1 -0.12 0.12 -0.24 0.15 0.25 -0.16 0.05 -0.12 0.10 13 14 15 A A A Frequencies -- 866.9084 902.7799 919.1170 Red. masses -- 2.0154 2.4789 1.5627 Frc consts -- 0.8924 1.1903 0.7778 IR Inten -- 4.9283 1.8045 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.13 -0.02 0.09 -0.05 0.02 0.05 -0.04 0.10 2 6 -0.02 -0.09 0.03 -0.00 -0.01 0.02 0.01 0.04 -0.09 3 6 -0.11 0.04 0.00 0.13 0.01 -0.05 -0.05 -0.03 0.09 4 6 -0.03 0.14 -0.03 -0.12 0.19 0.07 0.05 0.04 -0.04 5 6 0.10 0.06 -0.06 -0.16 -0.13 -0.06 -0.08 0.01 -0.06 6 1 -0.39 -0.14 -0.04 0.03 -0.01 -0.07 0.04 -0.33 -0.06 7 1 0.26 0.14 0.43 -0.14 -0.42 -0.30 -0.18 0.30 -0.02 8 1 -0.19 0.23 0.28 -0.09 0.32 0.22 0.27 0.32 0.14 9 1 0.10 -0.20 0.02 0.09 0.18 0.11 -0.10 -0.26 -0.05 10 1 -0.02 0.04 0.02 0.31 0.04 -0.00 -0.30 -0.16 -0.02 11 1 -0.08 -0.02 0.04 0.28 -0.16 0.03 0.07 0.13 -0.14 12 6 0.01 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 0.02 13 6 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 14 1 0.04 -0.01 0.02 -0.03 -0.04 0.00 -0.03 0.04 -0.03 15 1 -0.06 -0.08 0.02 0.00 -0.01 -0.01 0.08 0.12 -0.02 16 1 0.05 0.02 0.02 0.04 0.02 -0.01 -0.12 -0.05 -0.02 17 1 0.10 0.03 0.18 0.03 0.00 -0.13 -0.10 -0.03 -0.07 18 1 -0.13 0.14 0.03 0.10 -0.04 0.03 0.30 -0.29 0.06 19 1 0.06 -0.29 0.23 0.35 -0.06 0.10 0.11 0.12 -0.15 16 17 18 A A A Frequencies -- 952.7116 969.2776 1027.0565 Red. masses -- 1.6304 1.9538 1.8541 Frc consts -- 0.8719 1.0815 1.1523 IR Inten -- 10.0227 16.0026 7.3422 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.03 -0.05 0.05 -0.02 0.07 -0.07 0.01 2 6 -0.00 0.06 0.04 -0.12 0.03 -0.00 -0.03 0.03 -0.01 3 6 -0.10 -0.05 -0.05 -0.01 -0.06 -0.00 0.13 -0.00 0.01 4 6 0.10 -0.02 0.02 0.01 0.06 0.01 -0.13 -0.09 -0.03 5 6 -0.09 0.03 0.00 0.10 -0.07 -0.00 -0.02 0.13 0.01 6 1 -0.05 0.37 -0.00 0.00 -0.17 0.00 -0.11 0.21 0.01 7 1 -0.18 0.13 -0.15 0.21 -0.20 0.12 -0.13 0.42 0.05 8 1 0.23 -0.03 -0.14 -0.01 0.08 0.07 -0.40 -0.30 -0.03 9 1 0.18 0.31 0.02 0.05 -0.01 0.02 -0.20 -0.20 -0.03 10 1 0.02 0.15 0.07 0.06 -0.07 0.01 0.20 -0.17 -0.05 11 1 -0.33 -0.11 0.15 0.16 -0.19 0.01 0.30 -0.04 -0.07 12 6 -0.01 0.00 -0.00 -0.11 -0.06 0.01 -0.05 0.01 -0.00 13 6 0.04 -0.02 -0.01 0.17 0.03 -0.01 0.04 -0.00 0.00 14 1 0.07 0.17 -0.03 0.20 0.39 -0.07 0.04 0.12 -0.03 15 1 0.03 0.14 0.02 0.21 0.40 0.01 0.06 0.14 0.00 16 1 -0.20 -0.09 0.03 -0.23 -0.08 0.01 -0.09 -0.04 -0.00 17 1 -0.20 -0.04 0.00 -0.45 -0.14 0.00 -0.22 -0.03 0.03 18 1 -0.01 0.14 0.03 -0.10 0.01 -0.04 0.14 0.03 0.05 19 1 0.31 -0.20 0.23 -0.00 0.09 -0.05 0.17 -0.11 0.10 19 20 21 A A A Frequencies -- 1045.2739 1060.9106 1074.4848 Red. masses -- 1.3594 1.5034 2.5776 Frc consts -- 0.8751 0.9969 1.7533 IR Inten -- 4.4185 1.5541 2.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.09 0.00 0.01 0.02 -0.08 -0.08 0.00 2 6 0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.11 0.13 0.01 3 6 0.00 -0.00 -0.09 -0.01 0.01 -0.01 0.04 -0.08 -0.03 4 6 -0.00 -0.03 0.08 0.01 -0.00 0.01 -0.06 0.03 0.02 5 6 0.02 0.02 -0.08 0.00 0.00 -0.01 0.05 -0.01 -0.01 6 1 -0.27 0.02 -0.06 -0.05 0.03 -0.01 -0.05 -0.10 -0.00 7 1 0.11 0.08 0.21 0.01 0.01 0.03 0.12 -0.09 0.09 8 1 0.11 -0.10 -0.17 0.00 -0.03 -0.03 0.02 0.11 0.05 9 1 -0.29 0.06 0.00 -0.01 0.04 0.00 -0.07 -0.03 0.02 10 1 -0.21 0.37 0.03 -0.01 0.05 0.00 0.03 0.06 0.02 11 1 0.19 -0.29 0.07 -0.00 -0.03 0.02 0.07 -0.16 0.03 12 6 0.01 -0.01 0.04 -0.01 -0.03 -0.14 0.11 0.19 -0.04 13 6 -0.01 0.01 -0.01 0.01 0.02 0.15 -0.06 -0.16 0.04 14 1 0.02 -0.02 0.02 -0.51 -0.31 -0.13 -0.15 0.09 -0.08 15 1 -0.04 -0.04 0.01 0.50 0.25 -0.22 0.01 0.18 0.02 16 1 0.05 0.03 0.02 0.04 0.01 -0.32 -0.55 -0.31 -0.01 17 1 0.06 -0.02 -0.29 0.05 0.01 0.28 -0.17 0.14 -0.01 18 1 -0.32 -0.26 -0.04 -0.07 -0.05 -0.01 -0.23 -0.05 -0.01 19 1 0.29 0.17 -0.08 0.11 0.04 -0.01 -0.41 -0.13 -0.01 22 23 24 A A A Frequencies -- 1152.6318 1173.1889 1190.9498 Red. masses -- 1.3602 1.4266 2.8800 Frc consts -- 1.0647 1.1569 2.4068 IR Inten -- 0.9477 1.0782 4.8842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 -0.06 0.06 -0.05 -0.10 -0.08 -0.01 2 6 0.01 0.03 0.12 0.00 -0.02 0.01 0.13 0.25 -0.05 3 6 0.00 -0.00 -0.08 -0.07 -0.01 0.03 -0.00 -0.12 0.02 4 6 -0.00 0.00 0.02 0.05 0.07 -0.00 -0.05 0.05 -0.01 5 6 -0.00 -0.00 0.02 0.01 -0.09 0.01 0.07 -0.05 0.02 6 1 0.18 -0.31 0.01 0.12 -0.13 0.01 -0.03 0.03 0.02 7 1 -0.12 0.22 -0.04 -0.24 0.47 -0.05 -0.06 0.29 0.05 8 1 0.18 0.12 -0.01 -0.43 -0.30 -0.02 -0.11 0.06 0.08 9 1 -0.30 -0.17 -0.03 0.10 0.03 0.01 0.14 0.06 0.04 10 1 -0.21 0.33 0.02 -0.03 -0.07 0.01 0.12 -0.15 0.03 11 1 0.20 -0.28 0.06 0.30 -0.22 -0.01 -0.08 -0.03 -0.01 12 6 -0.02 -0.04 -0.01 0.05 0.03 -0.00 0.01 -0.15 0.01 13 6 -0.00 0.03 -0.00 -0.01 -0.04 0.00 -0.05 0.13 -0.01 14 1 0.01 -0.02 0.02 -0.01 0.03 -0.01 -0.02 -0.24 0.10 15 1 0.00 -0.04 -0.01 -0.03 0.01 0.02 -0.03 -0.24 -0.07 16 1 0.11 0.06 -0.02 -0.11 -0.07 0.01 0.45 0.27 -0.03 17 1 -0.05 -0.04 0.01 0.20 0.06 0.00 -0.28 -0.21 0.02 18 1 0.38 0.22 0.04 0.02 0.07 -0.03 -0.30 -0.03 -0.03 19 1 -0.29 -0.15 0.06 0.38 0.09 0.04 0.13 -0.08 0.05 25 26 27 A A A Frequencies -- 1238.4093 1253.0793 1302.9516 Red. masses -- 1.3851 1.3219 1.2731 Frc consts -- 1.2516 1.2229 1.2734 IR Inten -- 1.7997 1.0768 0.3461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.08 0.00 -0.05 0.08 0.02 -0.01 2 6 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 -0.01 0.00 -0.03 3 6 -0.01 -0.00 -0.03 0.08 -0.03 -0.04 -0.08 0.07 -0.02 4 6 0.00 0.01 0.13 -0.05 0.00 0.04 -0.01 -0.04 0.03 5 6 0.02 -0.02 -0.12 0.05 0.00 0.05 -0.01 -0.03 0.04 6 1 -0.15 -0.24 -0.11 0.17 -0.20 0.05 0.14 -0.07 0.04 7 1 0.00 0.23 0.13 -0.03 0.19 0.04 -0.13 0.21 -0.03 8 1 -0.06 -0.21 -0.14 0.22 0.22 0.05 0.29 0.18 0.02 9 1 -0.05 0.28 0.09 -0.26 -0.12 0.00 -0.23 -0.09 -0.02 10 1 0.46 -0.20 -0.02 0.09 0.04 -0.01 0.53 -0.28 -0.05 11 1 -0.30 0.10 0.06 -0.48 0.27 0.04 0.18 -0.14 0.01 12 6 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 -0.00 15 1 -0.00 0.00 0.00 0.00 0.04 0.01 0.01 0.02 -0.00 16 1 0.01 0.01 0.01 -0.08 -0.04 0.02 0.01 -0.00 0.00 17 1 -0.04 -0.00 0.04 0.17 0.06 0.01 0.06 0.01 -0.00 18 1 0.44 -0.03 0.08 -0.03 0.08 -0.02 -0.50 -0.00 -0.10 19 1 -0.26 0.05 -0.11 0.55 0.03 0.10 -0.15 -0.03 -0.01 28 29 30 A A A Frequencies -- 1314.8582 1333.1013 1338.9881 Red. masses -- 1.2901 1.3328 1.4330 Frc consts -- 1.3141 1.3956 1.5137 IR Inten -- 4.6614 0.7824 2.6883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.01 0.03 0.01 -0.00 0.03 0.05 0.02 2 6 -0.02 0.06 0.01 -0.03 0.00 0.01 0.00 -0.05 0.01 3 6 -0.06 0.03 -0.00 0.04 0.01 0.02 0.04 -0.02 -0.01 4 6 -0.02 -0.03 -0.03 -0.12 -0.08 -0.02 -0.01 0.05 -0.02 5 6 0.05 -0.01 -0.00 0.05 -0.03 -0.02 0.05 -0.16 0.01 6 1 -0.19 0.41 0.01 -0.03 -0.09 -0.02 -0.25 0.67 0.01 7 1 0.12 -0.14 0.05 -0.09 0.37 0.04 -0.18 0.38 -0.01 8 1 0.25 0.19 0.02 0.23 0.24 0.06 0.03 0.13 0.06 9 1 -0.03 -0.11 -0.03 0.56 0.49 0.10 -0.18 -0.22 -0.04 10 1 0.24 -0.15 -0.02 -0.22 0.08 0.00 -0.09 0.11 0.01 11 1 0.27 -0.17 -0.01 0.11 -0.00 -0.01 -0.18 0.12 -0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 0.02 -0.00 13 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 14 1 0.03 0.05 0.00 0.01 0.05 -0.02 -0.03 -0.02 -0.02 15 1 0.02 0.04 -0.01 0.01 0.04 0.01 -0.02 -0.02 0.02 16 1 0.01 -0.02 -0.00 -0.03 -0.03 -0.00 -0.04 -0.01 0.01 17 1 0.39 0.06 -0.01 0.24 0.06 -0.02 -0.15 -0.01 0.01 18 1 0.48 0.00 0.10 -0.05 0.04 -0.01 0.02 -0.05 -0.01 19 1 0.18 0.03 0.02 -0.10 0.01 -0.04 -0.26 0.05 -0.06 31 32 33 A A A Frequencies -- 1376.5836 1407.4052 1469.1235 Red. masses -- 1.4833 1.2625 1.0816 Frc consts -- 1.6561 1.4734 1.3755 IR Inten -- 1.6401 2.2924 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 2 6 -0.07 0.12 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.00 3 6 0.04 -0.07 -0.00 0.00 0.01 -0.00 0.05 0.06 -0.02 4 6 0.04 0.05 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 5 6 -0.02 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 6 1 -0.01 -0.00 -0.01 0.00 0.02 0.00 -0.09 -0.01 0.01 7 1 -0.02 -0.03 -0.03 -0.01 0.03 0.01 -0.02 -0.01 -0.09 8 1 -0.20 -0.16 -0.03 0.02 0.02 0.01 -0.05 0.03 0.10 9 1 -0.12 -0.13 -0.01 0.01 0.01 0.00 -0.08 0.07 -0.03 10 1 -0.09 0.04 0.02 -0.01 0.04 0.01 -0.33 -0.50 -0.30 11 1 -0.18 0.07 0.01 -0.02 0.03 -0.01 -0.22 -0.37 0.52 12 6 -0.06 -0.05 0.01 0.02 0.03 -0.00 0.00 -0.00 -0.00 13 6 0.01 -0.04 0.00 -0.12 -0.08 0.01 -0.01 0.01 -0.01 14 1 0.08 0.16 -0.01 0.40 0.36 0.23 0.07 -0.10 0.07 15 1 0.09 0.17 -0.02 0.38 0.33 -0.30 0.07 0.00 -0.06 16 1 0.06 -0.02 0.00 0.50 0.11 -0.02 -0.06 -0.01 0.08 17 1 0.78 0.14 -0.04 -0.15 -0.01 0.01 0.01 0.00 0.00 18 1 -0.17 0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.08 -0.02 19 1 -0.28 -0.05 -0.04 0.03 0.01 0.01 -0.01 -0.04 0.07 34 35 36 A A A Frequencies -- 1471.2851 1473.9855 1480.6116 Red. masses -- 1.0881 1.0443 1.0590 Frc consts -- 1.3877 1.3368 1.3678 IR Inten -- 6.6287 9.2917 11.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.01 -0.00 3 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 4 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.11 -0.02 0.01 -0.00 -0.00 0.00 -0.05 -0.02 0.00 7 1 -0.04 -0.02 -0.11 -0.00 -0.00 -0.00 -0.01 -0.00 -0.05 8 1 -0.06 0.04 0.14 0.00 -0.00 -0.00 -0.02 0.02 0.06 9 1 -0.11 0.10 -0.04 0.01 -0.00 0.00 -0.04 0.05 -0.01 10 1 -0.02 -0.02 -0.02 0.02 0.05 0.03 -0.05 -0.07 -0.04 11 1 -0.01 -0.03 0.03 0.04 0.02 -0.05 -0.04 -0.05 0.08 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.05 0.00 14 1 0.02 0.03 0.01 -0.04 -0.46 0.06 -0.40 0.32 -0.35 15 1 0.01 -0.05 -0.02 -0.01 0.50 0.04 -0.38 0.31 0.34 16 1 -0.01 -0.00 -0.06 0.05 0.05 0.71 0.45 0.10 -0.06 17 1 -0.02 -0.00 -0.01 -0.00 0.00 0.03 -0.04 -0.01 0.00 18 1 -0.10 0.64 0.19 -0.01 0.06 0.02 0.00 -0.01 -0.00 19 1 0.07 0.34 -0.58 0.00 0.03 -0.05 0.02 -0.00 0.01 37 38 39 A A A Frequencies -- 1488.2106 1500.1774 1726.7928 Red. masses -- 1.0877 1.1064 7.5680 Frc consts -- 1.4193 1.4671 13.2957 IR Inten -- 5.4186 0.8287 3.1825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.05 -0.01 0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.53 -0.13 -0.01 3 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.05 0.03 0.00 4 6 0.03 -0.04 -0.03 0.04 -0.04 -0.02 -0.01 0.01 -0.00 5 6 -0.05 -0.02 -0.04 0.05 0.02 0.03 -0.01 -0.00 0.00 6 1 0.48 0.21 -0.04 -0.42 -0.16 0.03 0.03 -0.01 0.00 7 1 0.15 0.04 0.50 -0.11 -0.04 -0.42 -0.02 0.00 0.01 8 1 -0.19 0.11 0.41 -0.17 0.12 0.44 -0.02 0.00 -0.01 9 1 -0.28 0.37 -0.11 -0.31 0.37 -0.11 0.02 -0.01 0.00 10 1 -0.02 0.01 0.00 0.09 0.12 0.08 0.03 -0.01 0.01 11 1 0.00 -0.00 -0.01 0.05 0.09 -0.13 0.07 -0.06 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.53 0.06 0.02 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.01 -0.00 14 1 0.00 -0.01 0.00 0.03 -0.02 0.03 0.20 0.07 0.08 15 1 0.00 -0.00 -0.00 0.03 -0.02 -0.03 0.19 0.06 -0.11 16 1 -0.00 -0.00 0.01 -0.04 -0.01 0.01 -0.20 -0.07 0.01 17 1 0.01 0.00 -0.00 0.02 0.01 -0.00 0.35 0.32 -0.03 18 1 0.02 -0.02 -0.00 0.03 -0.16 -0.05 -0.04 -0.02 -0.01 19 1 -0.01 -0.01 0.01 -0.01 -0.08 0.15 0.11 0.02 -0.00 40 41 42 A A A Frequencies -- 2996.0041 3005.4204 3009.1781 Red. masses -- 1.0714 1.0398 1.0704 Frc consts -- 5.6661 5.5336 5.7110 IR Inten -- 41.9008 65.1137 32.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 0.00 -0.00 -0.00 -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 0.02 0.04 -0.06 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 5 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.01 -0.00 -0.17 -0.00 -0.00 -0.03 0.00 0.00 0.03 7 1 0.03 0.02 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 0.01 8 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.03 0.04 -0.02 9 1 0.00 0.00 -0.01 -0.00 0.00 0.02 0.04 -0.01 -0.17 10 1 -0.01 -0.02 0.05 0.00 0.01 -0.02 -0.16 -0.35 0.86 11 1 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.10 -0.15 -0.19 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.05 0.01 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.35 0.14 0.54 -0.02 0.01 0.03 15 1 0.01 -0.00 0.01 -0.39 0.08 -0.53 -0.01 0.00 -0.01 16 1 -0.00 0.00 -0.00 0.11 -0.32 0.01 -0.00 0.01 -0.00 17 1 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 18 1 -0.13 -0.24 0.92 -0.00 -0.00 0.01 0.01 0.01 -0.05 19 1 0.03 -0.16 -0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3017.3304 3023.7507 3039.0004 Red. masses -- 1.0689 1.0626 1.0991 Frc consts -- 5.7336 5.7243 5.9809 IR Inten -- 37.7190 67.1647 41.4242 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 0.00 -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 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.01 0.01 0.04 0.03 -0.02 -0.04 0.00 -0.00 -0.00 5 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 6 1 0.02 -0.00 0.78 0.01 -0.00 0.45 -0.00 0.00 0.00 7 1 0.20 0.08 -0.10 0.26 0.10 -0.11 0.01 0.00 -0.00 8 1 0.04 -0.07 0.05 -0.19 0.25 -0.18 -0.01 0.01 -0.01 9 1 0.11 -0.03 -0.50 -0.15 0.03 0.71 -0.00 0.00 0.02 10 1 0.01 0.02 -0.07 -0.01 -0.02 0.06 -0.00 -0.00 -0.00 11 1 0.05 0.08 0.09 -0.08 -0.12 -0.13 0.02 0.04 0.04 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.09 14 1 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.39 0.15 0.57 15 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.43 -0.08 0.54 16 1 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 17 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.10 -0.01 -0.01 0.06 0.00 0.00 -0.00 19 1 0.02 -0.12 -0.08 0.01 -0.07 -0.04 -0.00 0.01 0.00 46 47 48 A A A Frequencies -- 3058.2199 3068.3828 3073.3624 Red. masses -- 1.0921 1.0911 1.0948 Frc consts -- 6.0181 6.0524 6.0928 IR Inten -- 54.3588 37.2430 77.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.06 -0.05 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.04 -0.07 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.03 0.04 -0.03 5 6 -0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.05 -0.02 0.04 6 1 -0.00 -0.00 -0.04 0.00 -0.00 0.05 -0.02 -0.00 -0.20 7 1 0.07 0.03 -0.03 0.19 0.08 -0.08 0.64 0.27 -0.25 8 1 -0.13 0.17 -0.12 -0.03 0.04 -0.02 0.32 -0.43 0.29 9 1 -0.02 0.00 0.10 0.02 -0.01 -0.08 -0.03 0.01 0.11 10 1 -0.05 -0.11 0.22 0.01 0.01 -0.03 -0.02 -0.04 0.09 11 1 0.38 0.56 0.61 -0.06 -0.08 -0.09 0.02 0.03 0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.05 -0.00 0.00 0.01 -0.00 -0.00 0.00 15 1 -0.02 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 16 1 0.02 -0.05 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 17 1 -0.00 0.02 -0.00 0.01 -0.05 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.01 0.03 -0.02 -0.06 0.17 0.01 0.03 -0.09 19 1 -0.02 0.10 0.06 -0.15 0.78 0.49 0.01 -0.07 -0.05 49 50 51 A A A Frequencies -- 3078.9789 3092.2877 3109.8526 Red. masses -- 1.1036 1.0932 1.0909 Frc consts -- 6.1640 6.1592 6.2163 IR Inten -- 94.7347 2.9003 75.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 0.00 0.00 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 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 -0.04 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.04 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.02 -0.00 -0.32 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.44 0.18 -0.17 -0.01 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.35 0.46 -0.31 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.08 -0.03 -0.35 -0.00 0.00 0.01 0.00 -0.00 -0.00 10 1 0.02 0.05 -0.11 0.00 0.00 -0.01 -0.00 -0.00 0.01 11 1 -0.05 -0.08 -0.09 0.03 0.05 0.05 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.02 -0.07 0.00 13 6 0.00 -0.00 -0.00 0.04 -0.07 0.00 0.02 -0.04 0.00 14 1 -0.00 0.00 0.01 -0.09 0.03 0.16 -0.07 0.02 0.11 15 1 0.00 -0.00 0.00 -0.11 0.01 -0.15 -0.08 0.01 -0.11 16 1 -0.00 0.01 -0.00 -0.24 0.78 -0.04 -0.13 0.44 -0.02 17 1 -0.00 0.00 0.00 0.11 -0.49 0.02 -0.19 0.84 -0.04 18 1 0.01 0.03 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.03 -0.15 -0.09 0.01 -0.03 -0.02 -0.00 0.03 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 314.740543 1037.200058 1276.594710 X 0.999961 0.008692 -0.001384 Y -0.008696 0.999958 -0.003023 Z 0.001357 0.003035 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27519 0.08351 0.06785 Rotational constants (GHZ): 5.73406 1.74001 1.41372 Zero-point vibrational energy 451224.0 (Joules/Mol) 107.84513 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.03 170.02 299.20 309.46 392.21 (Kelvin) 638.99 656.71 829.00 851.30 1055.89 1185.83 1227.65 1247.29 1298.90 1322.40 1370.74 1394.57 1477.71 1503.92 1526.41 1545.94 1658.38 1687.96 1713.51 1781.79 1802.90 1874.66 1891.79 1918.04 1926.51 1980.60 2024.94 2113.74 2116.85 2120.74 2130.27 2141.20 2158.42 2484.47 4310.58 4324.13 4329.54 4341.27 4350.50 4372.44 4400.10 4414.72 4421.88 4429.96 4449.11 4474.38 Zero-point correction= 0.171862 (Hartree/Particle) Thermal correction to Energy= 0.179392 Thermal correction to Enthalpy= 0.180336 Thermal correction to Gibbs Free Energy= 0.140037 Sum of electronic and zero-point Energies= -273.869798 Sum of electronic and thermal Energies= -273.862268 Sum of electronic and thermal Enthalpies= -273.861324 Sum of electronic and thermal Free Energies= -273.901623 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.570 28.004 84.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.524 Vibrational 110.793 22.042 17.693 Vibration 1 0.597 1.972 4.374 Vibration 2 0.608 1.934 3.130 Vibration 3 0.641 1.829 2.062 Vibration 4 0.645 1.818 2.000 Vibration 5 0.676 1.724 1.580 Vibration 6 0.804 1.374 0.814 Vibration 7 0.815 1.347 0.777 Vibration 8 0.933 1.083 0.492 Vibration 9 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.386724D-64 -64.412598 -148.315489 Total V=0 0.434948D+15 14.638438 33.706248 Vib (Bot) 0.451985D-77 -77.344876 -178.093158 Vib (Bot) 1 0.329918D+01 0.518406 1.193673 Vib (Bot) 2 0.173007D+01 0.238065 0.548164 Vib (Bot) 3 0.955879D+00 -0.019597 -0.045123 Vib (Bot) 4 0.921512D+00 -0.035499 -0.081740 Vib (Bot) 5 0.708017D+00 -0.149956 -0.345287 Vib (Bot) 6 0.387964D+00 -0.411209 -0.946844 Vib (Bot) 7 0.373742D+00 -0.427428 -0.984189 Vib (Bot) 8 0.265476D+00 -0.575975 -1.326232 Vib (Bot) 9 0.254518D+00 -0.594282 -1.368384 Vib (V=0) 0.508347D+02 1.706160 3.928579 Vib (V=0) 1 0.383685D+01 0.583975 1.344652 Vib (V=0) 2 0.230088D+01 0.361893 0.833290 Vib (V=0) 3 0.157875D+01 0.198314 0.456635 Vib (V=0) 4 0.154842D+01 0.189889 0.437235 Vib (V=0) 5 0.136677D+01 0.135695 0.312449 Vib (V=0) 6 0.113286D+01 0.054177 0.124748 Vib (V=0) 7 0.112425D+01 0.050861 0.117113 Vib (V=0) 8 0.106611D+01 0.027801 0.064014 Vib (V=0) 9 0.106105D+01 0.025737 0.059261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.231089D+06 5.363780 12.350559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019198 -0.000004373 0.000012794 2 6 0.000004302 0.000004303 -0.000017151 3 6 0.000013312 0.000003022 -0.000014058 4 6 -0.000005511 -0.000005716 0.000033489 5 6 -0.000020606 0.000007035 -0.000008314 6 1 0.000000166 0.000002730 -0.000000050 7 1 0.000007815 -0.000000988 -0.000002609 8 1 0.000003249 0.000003288 -0.000007049 9 1 0.000002071 -0.000003274 -0.000005593 10 1 -0.000004603 0.000005252 0.000001942 11 1 -0.000003600 -0.000005416 -0.000001682 12 6 -0.000009589 -0.000003302 0.000008867 13 6 -0.000001786 -0.000000084 -0.000000741 14 1 0.000000364 0.000002691 0.000000156 15 1 0.000001037 -0.000005552 0.000000850 16 1 -0.000001604 -0.000000663 0.000001430 17 1 -0.000000457 0.000000146 0.000000953 18 1 -0.000002645 -0.000003237 -0.000001249 19 1 -0.000001114 0.000004139 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033489 RMS 0.000007901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016302 RMS 0.000003406 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 --- 0.00071 0.00107 0.00343 0.00986 0.01641 Eigenvalues --- 0.01739 0.02544 0.02914 0.03968 0.04015 Eigenvalues --- 0.04091 0.04293 0.04697 0.05200 0.05592 Eigenvalues --- 0.05734 0.05855 0.06065 0.06730 0.06872 Eigenvalues --- 0.07180 0.09031 0.09082 0.09246 0.11279 Eigenvalues --- 0.11949 0.14223 0.14630 0.16691 0.18423 Eigenvalues --- 0.21022 0.21644 0.22728 0.23479 0.26850 Eigenvalues --- 0.28422 0.28963 0.30577 0.31976 0.32086 Eigenvalues --- 0.32201 0.32386 0.32564 0.33247 0.33367 Eigenvalues --- 0.33501 0.33572 0.33894 0.34157 0.34428 Eigenvalues --- 0.60485 Angle between quadratic step and forces= 62.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87518 -0.00001 0.00000 -0.00003 -0.00003 2.87514 R2 2.90614 -0.00001 0.00000 -0.00004 -0.00004 2.90610 R3 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R4 2.06303 0.00000 0.00000 0.00002 0.00002 2.06305 R5 2.88147 -0.00000 0.00000 0.00002 0.00002 2.88149 R6 2.51771 0.00002 0.00000 0.00003 0.00003 2.51773 R7 2.91468 -0.00001 0.00000 -0.00008 -0.00008 2.91460 R8 2.07059 0.00000 0.00000 0.00001 0.00001 2.07060 R9 2.06430 0.00000 0.00000 0.00001 0.00001 2.06431 R10 2.90412 0.00001 0.00000 0.00007 0.00007 2.90419 R11 2.06251 0.00000 0.00000 0.00001 0.00001 2.06252 R12 2.06827 0.00001 0.00000 0.00002 0.00002 2.06829 R13 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 R14 2.06280 0.00001 0.00000 0.00001 0.00001 2.06282 R15 2.83771 0.00000 0.00000 0.00001 0.00001 2.83772 R16 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05754 R17 2.07013 0.00000 0.00000 0.00001 0.00001 2.07013 R18 2.07019 0.00000 0.00000 0.00001 0.00001 2.07020 R19 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 A1 1.82136 0.00000 0.00000 0.00002 0.00002 1.82138 A2 1.91572 -0.00000 0.00000 0.00001 0.00001 1.91573 A3 1.96712 -0.00000 0.00000 -0.00001 -0.00001 1.96711 A4 1.90636 0.00000 0.00000 0.00005 0.00005 1.90641 A5 1.98401 -0.00000 0.00000 -0.00004 -0.00004 1.98397 A6 1.86878 0.00000 0.00000 -0.00001 -0.00001 1.86877 A7 1.89178 -0.00000 0.00000 -0.00001 -0.00001 1.89177 A8 2.18060 0.00001 0.00000 0.00004 0.00004 2.18064 A9 2.21055 -0.00000 0.00000 -0.00004 -0.00004 2.21052 A10 1.83231 0.00000 0.00000 0.00001 0.00001 1.83232 A11 1.91812 -0.00000 0.00000 -0.00003 -0.00003 1.91809 A12 1.96764 -0.00000 0.00000 -0.00008 -0.00008 1.96757 A13 1.92248 0.00000 0.00000 0.00006 0.00006 1.92255 A14 1.96390 -0.00000 0.00000 -0.00001 -0.00001 1.96390 A15 1.86022 0.00000 0.00000 0.00004 0.00004 1.86027 A16 1.81555 -0.00000 0.00000 0.00001 0.00001 1.81556 A17 1.96831 0.00000 0.00000 0.00009 0.00009 1.96839 A18 1.91785 0.00000 0.00000 0.00004 0.00004 1.91789 A19 1.97620 -0.00000 0.00000 -0.00007 -0.00007 1.97612 A20 1.91114 -0.00000 0.00000 -0.00006 -0.00006 1.91108 A21 1.87443 -0.00000 0.00000 -0.00001 -0.00001 1.87442 A22 1.80094 -0.00000 0.00000 -0.00001 -0.00001 1.80092 A23 1.91858 0.00000 0.00000 0.00001 0.00001 1.91859 A24 1.97360 0.00000 0.00000 0.00007 0.00007 1.97366 A25 1.91728 0.00000 0.00000 0.00000 0.00000 1.91728 A26 1.97489 -0.00000 0.00000 -0.00007 -0.00007 1.97482 A27 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A28 2.20507 0.00000 0.00000 0.00000 0.00000 2.20508 A29 2.06017 0.00000 0.00000 0.00001 0.00001 2.06018 A30 2.01794 -0.00000 0.00000 -0.00001 -0.00001 2.01793 A31 1.93859 -0.00000 0.00000 -0.00000 -0.00000 1.93858 A32 1.93984 0.00000 0.00000 0.00000 0.00000 1.93984 A33 1.96019 0.00000 0.00000 0.00001 0.00001 1.96021 A34 1.85642 0.00000 0.00000 0.00003 0.00003 1.85646 A35 1.88203 -0.00000 0.00000 -0.00002 -0.00002 1.88201 A36 1.88239 -0.00000 0.00000 -0.00003 -0.00003 1.88236 D1 -0.30941 -0.00000 0.00000 -0.00004 -0.00004 -0.30945 D2 2.80916 -0.00000 0.00000 0.00001 0.00001 2.80918 D3 1.73168 0.00000 0.00000 0.00002 0.00002 1.73170 D4 -1.43293 0.00000 0.00000 0.00008 0.00008 -1.43285 D5 -2.47030 0.00000 0.00000 0.00000 0.00000 -2.47030 D6 0.64828 0.00000 0.00000 0.00006 0.00006 0.64833 D7 0.60632 0.00000 0.00000 -0.00001 -0.00001 0.60631 D8 -1.43790 0.00000 0.00000 -0.00001 -0.00001 -1.43791 D9 2.74612 -0.00000 0.00000 -0.00006 -0.00006 2.74606 D10 -1.44124 0.00000 0.00000 -0.00005 -0.00005 -1.44128 D11 2.79773 -0.00000 0.00000 -0.00004 -0.00004 2.79768 D12 0.69856 -0.00000 0.00000 -0.00010 -0.00010 0.69846 D13 2.75627 0.00000 0.00000 -0.00003 -0.00003 2.75624 D14 0.71205 0.00000 0.00000 -0.00003 -0.00003 0.71202 D15 -1.38711 -0.00000 0.00000 -0.00009 -0.00009 -1.38720 D16 -0.10912 -0.00000 0.00000 0.00005 0.00005 -0.10907 D17 1.95794 0.00000 0.00000 0.00012 0.00012 1.95805 D18 -2.25287 0.00000 0.00000 0.00010 0.00010 -2.25277 D19 3.05599 -0.00000 0.00000 -0.00001 -0.00001 3.05599 D20 -1.16014 0.00000 0.00000 0.00006 0.00006 -1.16008 D21 0.91224 -0.00000 0.00000 0.00004 0.00004 0.91228 D22 -3.13985 -0.00000 0.00000 -0.00004 -0.00004 -3.13990 D23 -0.00106 -0.00000 0.00000 -0.00006 -0.00006 -0.00112 D24 -0.02549 0.00000 0.00000 0.00003 0.00003 -0.02546 D25 3.11330 -0.00000 0.00000 0.00001 0.00001 3.11331 D26 0.48594 0.00000 0.00000 -0.00006 -0.00006 0.48588 D27 2.63401 -0.00000 0.00000 -0.00009 -0.00009 2.63392 D28 -1.55859 0.00000 0.00000 -0.00002 -0.00002 -1.55862 D29 -1.57817 0.00000 0.00000 -0.00006 -0.00006 -1.57823 D30 0.56990 -0.00000 0.00000 -0.00009 -0.00009 0.56981 D31 2.66049 0.00000 0.00000 -0.00002 -0.00002 2.66046 D32 2.63210 -0.00000 0.00000 -0.00015 -0.00015 2.63195 D33 -1.50301 -0.00000 0.00000 -0.00018 -0.00018 -1.50320 D34 0.58757 -0.00000 0.00000 -0.00011 -0.00011 0.58746 D35 -0.67765 0.00000 0.00000 0.00004 0.00004 -0.67761 D36 1.36749 0.00000 0.00000 0.00005 0.00005 1.36754 D37 -2.81659 -0.00000 0.00000 0.00001 0.00001 -2.81658 D38 -2.82055 -0.00000 0.00000 -0.00004 -0.00004 -2.82058 D39 -0.77541 -0.00000 0.00000 -0.00003 -0.00003 -0.77543 D40 1.32370 -0.00000 0.00000 -0.00007 -0.00007 1.32363 D41 1.37154 0.00000 0.00000 0.00007 0.00007 1.37161 D42 -2.86650 0.00000 0.00000 0.00008 0.00008 -2.86642 D43 -0.76740 0.00000 0.00000 0.00004 0.00004 -0.76736 D44 2.11147 -0.00000 0.00000 0.00011 0.00011 2.11158 D45 -2.10847 0.00000 0.00000 0.00015 0.00015 -2.10833 D46 0.00218 -0.00000 0.00000 0.00012 0.00012 0.00230 D47 -1.02738 -0.00000 0.00000 0.00012 0.00012 -1.02726 D48 1.03586 0.00000 0.00000 0.00016 0.00016 1.03602 D49 -3.13667 0.00000 0.00000 0.00014 0.00014 -3.13654 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.878117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5248 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3323 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5424 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0957 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0924 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5017 -DE/DX = 0.0 ! ! R16 R(12,17) 1.0888 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.3564 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.7628 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.7078 -DE/DX = 0.0 ! ! A4 A(5,1,18) 109.2264 -DE/DX = 0.0 ! ! A5 A(5,1,19) 113.6756 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3908 -DE/DX = 0.0 ! ! A8 A(1,2,12) 124.9391 -DE/DX = 0.0 ! ! A9 A(3,2,12) 126.6554 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.9835 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.9001 -DE/DX = 0.0 ! ! A12 A(2,3,11) 112.7376 -DE/DX = 0.0 ! ! A13 A(4,3,10) 110.1503 -DE/DX = 0.0 ! ! A14 A(4,3,11) 112.5234 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.583 -DE/DX = 0.0 ! ! A16 A(3,4,5) 104.0233 -DE/DX = 0.0 ! ! A17 A(3,4,8) 112.7756 -DE/DX = 0.0 ! ! A18 A(3,4,9) 109.8847 -DE/DX = 0.0 ! ! A19 A(5,4,8) 113.2277 -DE/DX = 0.0 ! ! A20 A(5,4,9) 109.5001 -DE/DX = 0.0 ! ! A21 A(8,4,9) 107.3971 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.1862 -DE/DX = 0.0 ! ! A23 A(1,5,6) 109.9267 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.0789 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.852 -DE/DX = 0.0 ! ! A26 A(4,5,7) 113.1527 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6023 -DE/DX = 0.0 ! ! A28 A(2,12,13) 126.3413 -DE/DX = 0.0 ! ! A29 A(2,12,17) 118.039 -DE/DX = 0.0 ! ! A30 A(13,12,17) 115.6195 -DE/DX = 0.0 ! ! A31 A(12,13,14) 111.0728 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.1446 -DE/DX = 0.0 ! ! A33 A(12,13,16) 112.3109 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.3652 -DE/DX = 0.0 ! ! A35 A(14,13,16) 107.8321 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.8529 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -17.7279 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 160.9533 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 99.218 -DE/DX = 0.0 ! ! D4 D(18,1,2,12) -82.1009 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -141.5376 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) 37.1435 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 34.7395 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -82.3857 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 157.3412 -DE/DX = 0.0 ! ! D10 D(18,1,5,4) -82.5769 -DE/DX = 0.0 ! ! D11 D(18,1,5,6) 160.2979 -DE/DX = 0.0 ! ! D12 D(18,1,5,7) 40.0247 -DE/DX = 0.0 ! ! D13 D(19,1,5,4) 157.9227 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) 40.7975 -DE/DX = 0.0 ! ! D15 D(19,1,5,7) -79.4756 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -6.2521 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 112.1814 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -129.0802 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 175.0956 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) -66.4709 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) 52.2675 -DE/DX = 0.0 ! ! D22 D(1,2,12,13) -179.9004 -DE/DX = 0.0 ! ! D23 D(1,2,12,17) -0.0609 -DE/DX = 0.0 ! ! D24 D(3,2,12,13) -1.4604 -DE/DX = 0.0 ! ! D25 D(3,2,12,17) 178.3791 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 27.8421 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) 150.9175 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -89.3008 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) -90.4225 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 32.6529 -DE/DX = 0.0 ! ! D31 D(10,3,4,9) 152.4346 -DE/DX = 0.0 ! ! D32 D(11,3,4,5) 150.8083 -DE/DX = 0.0 ! ! D33 D(11,3,4,8) -86.1163 -DE/DX = 0.0 ! ! D34 D(11,3,4,9) 33.6654 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) -38.8264 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) 78.3516 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) -161.3787 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -161.6054 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -44.4275 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 75.8423 -DE/DX = 0.0 ! ! D41 D(9,4,5,1) 78.5836 -DE/DX = 0.0 ! ! D42 D(9,4,5,6) -164.2385 -DE/DX = 0.0 ! ! D43 D(9,4,5,7) -43.9688 -DE/DX = 0.0 ! ! D44 D(2,12,13,14) 120.9786 -DE/DX = 0.0 ! ! D45 D(2,12,13,15) -120.8067 -DE/DX = 0.0 ! ! D46 D(2,12,13,16) 0.1247 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -58.8643 -DE/DX = 0.0 ! ! D48 D(17,12,13,15) 59.3504 -DE/DX = 0.0 ! ! D49 D(17,12,13,16) -179.7182 -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 0.165825D+00 0.421486D+00 0.140593D+01 x 0.162219D+00 0.412320D+00 0.137535D+01 y 0.913382D-02 0.232158D-01 0.774397D-01 z -0.331601D-01 -0.842845D-01 -0.281143D+00 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 0.109370D+03 0.162070D+02 0.180327D+02 aniso 0.401057D+02 0.594305D+01 0.661253D+01 xx 0.120448D+03 0.178485D+02 0.198591D+02 yx 0.140549D+01 0.208272D+00 0.231734D+00 yy 0.896658D+02 0.132871D+02 0.147839D+02 zx -0.154551D+02 -0.229021D+01 -0.254820D+01 zy -0.162101D+01 -0.240209D+00 -0.267269D+00 zz 0.117996D+03 0.174853D+02 0.194550D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00052105 -0.14225022 -0.00262366 6 2.81031368 -0.22892422 -0.60123748 6 4.26857044 -0.25754571 1.88382054 6 2.24646951 0.12112675 3.94853812 6 -0.17178750 -0.97860659 2.77529229 1 -0.13373069 -3.04393416 2.89354537 1 -1.89329474 -0.33188409 3.70980757 1 2.75784730 -0.76558912 5.73912029 1 1.98132383 2.13993362 4.31168539 1 5.20553039 -2.08751507 2.13014525 1 5.75063470 1.17760293 1.95581280 6 3.78877990 -0.31895577 -2.91928570 6 6.54754570 -0.41001384 -3.57770262 1 6.99606706 -2.10950376 -4.67131193 1 7.08713073 1.20262732 -4.75834396 1 7.75190835 -0.39963372 -1.90514406 1 2.49193114 -0.33405608 -4.51661089 1 -0.69387841 1.80377571 -0.17359749 1 -1.12448146 -1.30077995 -1.28738531 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165825D+00 0.421486D+00 0.140593D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.165825D+00 0.421486D+00 0.140593D+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 0.109370D+03 0.162070D+02 0.180327D+02 aniso 0.401057D+02 0.594305D+01 0.661253D+01 xx 0.112034D+03 0.166017D+02 0.184718D+02 yx -0.462147D+00 -0.684831D-01 -0.761978D-01 yy 0.895862D+02 0.132753D+02 0.147708D+02 zx -0.137567D+02 -0.203853D+01 -0.226817D+01 zy 0.949364D+00 0.140681D+00 0.156529D+00 zz 0.126490D+03 0.187439D+02 0.208554D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 ethylenecyclopentane\\0,1\C,-0.0047941733,0.0750211 639,0.0041541538\C,-0.0155354786,0.0365318555,1.5251074517\C,1.4264849 829,0.0894217351,2.0178681868\C,2.2876399237,-0.0022257236,0.741564365 7\C,1.3950207025,0.6015221013,-0.3540852801\H,1.4112383752,1.694225603 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THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 1 hours 17 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 28.9 seconds. File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:57:26 2021.