Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557343/Gau-31364.inp" -scrdir="/scratch/webmo-13362/557343/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31365. 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 1-methylcyclohexene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 C 3 B12 2 A11 1 D10 0 H 13 B13 3 A12 2 D11 0 H 13 B14 3 A13 2 D12 0 H 13 B15 3 A14 2 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51015 B2 1.3412 B3 1.51665 B4 1.53617 B5 1.53623 B6 1.0992 B7 1.09687 B8 1.09924 B9 1.0969 B10 1.10218 B11 1.0997 B12 1.50767 B13 1.09921 B14 1.09949 B15 1.09514 B16 1.09088 B17 1.10226 B18 1.09908 A1 124.52522 A2 121.63391 A3 113.09449 A4 112.21813 A5 109.29792 A6 110.22747 A7 109.05561 A8 110.77914 A9 108.93479 A10 109.30608 A11 122.25014 A12 111.22135 A13 111.07659 A14 111.87933 A15 116.56814 A16 109.53138 A17 109.58793 D1 -1.20929 D2 -14.35664 D3 -14.17177 D4 -75.93428 D5 166.98079 D6 60.05884 D7 177.20403 D8 108.24691 D9 -137.31154 D10 178.37274 D11 119.65289 D12 -122.20429 D13 -1.42087 D14 165.61543 D15 108.0747 D16 -136.89653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 estimate D2E/DX2 ! ! R2 R(1,6) 1.5362 estimate D2E/DX2 ! ! R3 R(1,18) 1.1023 estimate D2E/DX2 ! ! R4 R(1,19) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.3412 estimate D2E/DX2 ! ! R6 R(2,17) 1.0909 estimate D2E/DX2 ! ! R7 R(3,4) 1.5167 estimate D2E/DX2 ! ! R8 R(3,13) 1.5077 estimate D2E/DX2 ! ! R9 R(4,5) 1.5362 estimate D2E/DX2 ! ! R10 R(4,11) 1.1022 estimate D2E/DX2 ! ! R11 R(4,12) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.5332 estimate D2E/DX2 ! ! R13 R(5,9) 1.0992 estimate D2E/DX2 ! ! R14 R(5,10) 1.0969 estimate D2E/DX2 ! ! R15 R(6,7) 1.0992 estimate D2E/DX2 ! ! R16 R(6,8) 1.0969 estimate D2E/DX2 ! ! R17 R(13,14) 1.0992 estimate D2E/DX2 ! ! R18 R(13,15) 1.0995 estimate D2E/DX2 ! ! R19 R(13,16) 1.0951 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.2181 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.5314 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.5879 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.8223 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.1654 estimate D2E/DX2 ! ! A6 A(18,1,19) 105.2821 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5252 estimate D2E/DX2 ! ! A8 A(1,2,17) 116.5681 estimate D2E/DX2 ! ! A9 A(3,2,17) 118.9063 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6339 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.2501 estimate D2E/DX2 ! ! A12 A(4,3,13) 116.1147 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.0945 estimate D2E/DX2 ! ! A14 A(3,4,11) 108.9348 estimate D2E/DX2 ! ! A15 A(3,4,12) 109.3061 estimate D2E/DX2 ! ! A16 A(5,4,11) 109.9707 estimate D2E/DX2 ! ! A17 A(5,4,12) 110.033 estimate D2E/DX2 ! ! A18 A(11,4,12) 105.1938 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.8928 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.2885 estimate D2E/DX2 ! ! A21 A(4,5,10) 110.0182 estimate D2E/DX2 ! ! A22 A(6,5,9) 109.0556 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.7791 estimate D2E/DX2 ! ! A24 A(9,5,10) 106.7005 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.6092 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.2979 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.2275 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.0642 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.7534 estimate D2E/DX2 ! ! A30 A(7,6,8) 106.7959 estimate D2E/DX2 ! ! A31 A(3,13,14) 111.2213 estimate D2E/DX2 ! ! A32 A(3,13,15) 111.0766 estimate D2E/DX2 ! ! A33 A(3,13,16) 111.8793 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.2662 estimate D2E/DX2 ! ! A35 A(14,13,16) 108.1554 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.0078 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -14.1718 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 165.6154 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 108.0747 estimate D2E/DX2 ! ! D4 D(18,1,2,17) -72.1381 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -136.8965 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 42.8907 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 44.1592 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -75.9343 estimate D2E/DX2 ! ! D9 D(2,1,6,8) 166.9808 estimate D2E/DX2 ! ! D10 D(18,1,6,5) -77.9218 estimate D2E/DX2 ! ! D11 D(18,1,6,7) 161.9847 estimate D2E/DX2 ! ! D12 D(18,1,6,8) 44.8998 estimate D2E/DX2 ! ! D13 D(19,1,6,5) 166.5571 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 46.4636 estimate D2E/DX2 ! ! D15 D(19,1,6,8) -70.6214 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.2093 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 178.3727 estimate D2E/DX2 ! ! D18 D(17,2,3,4) 179.0081 estimate D2E/DX2 ! ! D19 D(17,2,3,13) -1.4098 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -14.3566 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 108.2469 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -137.3115 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 166.037 estimate D2E/DX2 ! ! D24 D(13,3,4,11) -71.3594 estimate D2E/DX2 ! ! D25 D(13,3,4,12) 43.0821 estimate D2E/DX2 ! ! D26 D(2,3,13,14) 119.6529 estimate D2E/DX2 ! ! D27 D(2,3,13,15) -122.2043 estimate D2E/DX2 ! ! D28 D(2,3,13,16) -1.4209 estimate D2E/DX2 ! ! D29 D(4,3,13,14) -60.7434 estimate D2E/DX2 ! ! D30 D(4,3,13,15) 57.3994 estimate D2E/DX2 ! ! D31 D(4,3,13,16) 178.1828 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 44.6462 estimate D2E/DX2 ! ! D33 D(3,4,5,9) -75.608 estimate D2E/DX2 ! ! D34 D(3,4,5,10) 167.5495 estimate D2E/DX2 ! ! D35 D(11,4,5,6) -77.3789 estimate D2E/DX2 ! ! D36 D(11,4,5,9) 162.3669 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 45.5244 estimate D2E/DX2 ! ! D38 D(12,4,5,6) 167.1971 estimate D2E/DX2 ! ! D39 D(12,4,5,9) 46.943 estimate D2E/DX2 ! ! D40 D(12,4,5,10) -69.8996 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -60.3337 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 59.8997 estimate D2E/DX2 ! ! D43 D(4,5,6,8) 177.1512 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 60.0588 estimate D2E/DX2 ! ! D45 D(9,5,6,7) -179.7078 estimate D2E/DX2 ! ! D46 D(9,5,6,8) -62.4562 estimate D2E/DX2 ! ! D47 D(10,5,6,1) 177.204 estimate D2E/DX2 ! ! D48 D(10,5,6,7) -62.5626 estimate D2E/DX2 ! ! D49 D(10,5,6,8) 54.689 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 1.510148 3 6 0 1.104981 0.000000 2.270297 4 6 0 2.492057 -0.027252 1.657506 5 6 0 2.485536 -0.403532 0.168147 6 6 0 1.378880 0.348187 -0.580899 7 1 0 1.550996 1.429575 -0.484848 8 1 0 1.408404 0.116504 -1.652612 9 1 0 2.316221 -1.484989 0.067595 10 1 0 3.466662 -0.195445 -0.276010 11 1 0 2.962958 0.959832 1.794332 12 1 0 3.124557 -0.728862 2.220550 13 6 0 1.045422 0.036209 3.776356 14 1 0 1.521861 -0.852038 4.214862 15 1 0 1.590037 0.905166 4.172818 16 1 0 0.014683 0.086594 4.142927 17 1 0 -0.975678 0.003624 1.998056 18 1 0 -0.322304 -0.987568 -0.368510 19 1 0 -0.756022 0.707559 -0.368470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.524922 1.341197 0.000000 4 C 2.993062 2.496559 1.516653 0.000000 5 C 2.523688 2.853366 2.547117 1.536170 0.000000 6 C 1.536225 2.528838 2.885406 2.527958 1.533245 7 H 2.164336 2.903322 3.135831 2.756378 2.158715 8 H 2.174466 3.464134 3.936350 3.485950 2.178490 9 H 2.752207 3.106611 2.919621 2.164193 1.099239 10 H 3.483120 3.904652 3.478421 2.171780 1.096897 11 H 3.594444 3.127485 2.144738 1.102182 2.175126 12 H 3.901914 3.286148 2.147650 1.099696 2.174061 13 C 3.918556 2.495980 1.507671 2.566380 3.909792 14 H 4.561479 3.218308 2.163583 2.856855 4.183984 15 H 4.556310 3.230690 2.161988 2.830166 4.307203 16 H 4.143858 2.634244 2.168639 3.511077 4.705764 17 H 2.223553 1.090878 2.098397 3.484554 3.936286 18 H 1.102257 2.146748 3.158439 3.598274 2.917716 19 H 1.099081 2.145091 3.305611 3.898018 3.468455 6 7 8 9 10 6 C 0.000000 7 H 1.099204 0.000000 8 H 1.096868 1.762998 0.000000 9 H 2.158631 3.063567 2.519529 0.000000 10 H 2.178836 2.520730 2.495751 1.761960 0.000000 11 H 2.919783 2.721940 3.874179 3.062195 2.423778 12 H 3.472108 3.801857 4.319862 2.420816 2.575729 13 C 4.381118 4.511644 5.441681 4.205221 4.726282 14 H 4.945736 5.224354 5.947957 4.269831 4.937742 15 H 4.790891 4.687257 5.881379 4.805522 4.952287 16 H 4.923819 5.057683 5.960841 4.937133 5.614509 17 H 3.509085 3.818669 4.361647 4.096248 4.994536 18 H 2.173334 3.060289 2.421414 2.720190 3.871987 19 H 2.175334 2.420162 2.585170 3.799486 4.319146 11 12 13 14 15 11 H 0.000000 12 H 1.749132 0.000000 13 C 2.908340 2.707151 0.000000 14 H 3.349417 2.561462 1.099210 0.000000 15 H 2.746834 2.972567 1.099489 1.759028 0.000000 16 H 3.869208 3.745907 1.095142 1.777017 1.775582 17 H 4.058164 4.171087 2.692259 3.447330 3.482135 18 H 4.388987 4.318681 4.483158 4.942328 5.278556 19 H 4.309544 4.881109 4.568971 5.350516 5.115305 16 17 18 19 16 H 0.000000 17 H 2.363932 0.000000 18 H 4.649780 2.647639 0.000000 19 H 4.618689 2.478754 1.749733 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198866 1.298955 -0.103307 2 6 0 -0.309264 1.222179 -0.089325 3 6 0 -1.011588 0.083439 0.004599 4 6 0 -0.328446 -1.268501 0.080826 5 6 0 1.156623 -1.216017 -0.308575 6 6 0 1.851697 -0.016786 0.346832 7 1 0 1.770268 -0.107592 1.439248 8 1 0 2.922287 -0.009997 0.108275 9 1 0 1.242691 -1.127776 -1.400881 10 1 0 1.651715 -2.153783 -0.028106 11 1 0 -0.435727 -1.666294 1.103106 12 1 0 -0.861882 -1.982257 -0.563634 13 6 0 -2.518508 0.069027 0.049955 14 1 0 -2.936570 -0.497772 -0.793980 15 1 0 -2.881905 -0.424686 0.962679 16 1 0 -2.937319 1.080551 0.022528 17 1 0 -0.846663 2.169023 -0.157914 18 1 0 1.545158 1.560549 -1.116530 19 1 0 1.531669 2.126265 0.539172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4672328 2.2438074 1.6044327 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 305.4918019705 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.198866 1.298955 -0.103307 2 C 2 1.9255 1.100 -0.309264 1.222179 -0.089325 3 C 3 1.9255 1.100 -1.011588 0.083439 0.004599 4 C 4 1.9255 1.100 -0.328446 -1.268501 0.080826 5 C 5 1.9255 1.100 1.156623 -1.216017 -0.308575 6 C 6 1.9255 1.100 1.851697 -0.016786 0.346832 7 H 7 1.4430 1.100 1.770268 -0.107592 1.439248 8 H 8 1.4430 1.100 2.922287 -0.009997 0.108275 9 H 9 1.4430 1.100 1.242691 -1.127776 -1.400881 10 H 10 1.4430 1.100 1.651715 -2.153783 -0.028106 11 H 11 1.4430 1.100 -0.435727 -1.666294 1.103106 12 H 12 1.4430 1.100 -0.861882 -1.982257 -0.563634 13 C 13 1.9255 1.100 -2.518508 0.069027 0.049955 14 H 14 1.4430 1.100 -2.936570 -0.497772 -0.793980 15 H 15 1.4430 1.100 -2.881905 -0.424686 0.962679 16 H 16 1.4430 1.100 -2.937319 1.080551 0.022528 17 H 17 1.4430 1.100 -0.846663 2.169023 -0.157914 18 H 18 1.4430 1.100 1.545158 1.560549 -1.116530 19 H 19 1.4430 1.100 1.531669 2.126265 0.539172 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 7.20D-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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 323. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1376 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1354 157. Error on total polarization charges = 0.01505 SCF Done: E(RB3LYP) = -274.049965417 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0053 ********************************************************************** 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 -- -10.17178 -10.16597 -10.16561 -10.16225 -10.16181 Alpha occ. eigenvalues -- -10.16139 -10.15807 -0.83501 -0.76440 -0.73843 Alpha occ. eigenvalues -- -0.67790 -0.61776 -0.58628 -0.50482 -0.47518 Alpha occ. eigenvalues -- -0.44487 -0.42917 -0.42752 -0.40731 -0.39288 Alpha occ. eigenvalues -- -0.37389 -0.36935 -0.36230 -0.32648 -0.31684 Alpha occ. eigenvalues -- -0.30462 -0.23633 Alpha virt. eigenvalues -- 0.00157 0.01211 0.02016 0.02579 0.03255 Alpha virt. eigenvalues -- 0.04265 0.04891 0.05303 0.06550 0.06691 Alpha virt. eigenvalues -- 0.07321 0.08020 0.09569 0.09979 0.10514 Alpha virt. eigenvalues -- 0.10880 0.10961 0.12230 0.13501 0.13720 Alpha virt. eigenvalues -- 0.14391 0.15723 0.17147 0.17408 0.17483 Alpha virt. eigenvalues -- 0.18020 0.18850 0.19376 0.19829 0.21004 Alpha virt. eigenvalues -- 0.21412 0.22015 0.22690 0.23175 0.23610 Alpha virt. eigenvalues -- 0.24434 0.25054 0.25357 0.26461 0.27174 Alpha virt. eigenvalues -- 0.27280 0.28951 0.29526 0.29929 0.30576 Alpha virt. eigenvalues -- 0.33316 0.34960 0.39592 0.42100 0.43317 Alpha virt. eigenvalues -- 0.43959 0.45110 0.46994 0.48132 0.49137 Alpha virt. eigenvalues -- 0.51299 0.51928 0.52907 0.53849 0.54878 Alpha virt. eigenvalues -- 0.56057 0.56504 0.57992 0.59144 0.59531 Alpha virt. eigenvalues -- 0.60748 0.62123 0.62900 0.64611 0.64931 Alpha virt. eigenvalues -- 0.66730 0.67194 0.67795 0.68440 0.69405 Alpha virt. eigenvalues -- 0.70796 0.72368 0.72679 0.73778 0.74359 Alpha virt. eigenvalues -- 0.75182 0.76459 0.78076 0.80547 0.82826 Alpha virt. eigenvalues -- 0.84693 0.87486 0.88053 0.91857 0.92764 Alpha virt. eigenvalues -- 0.93637 0.97289 0.99414 1.02667 1.04303 Alpha virt. eigenvalues -- 1.07392 1.10188 1.11297 1.12556 1.14766 Alpha virt. eigenvalues -- 1.16469 1.20088 1.20829 1.22343 1.25689 Alpha virt. eigenvalues -- 1.26724 1.27807 1.28188 1.28345 1.32880 Alpha virt. eigenvalues -- 1.34163 1.35170 1.37366 1.39109 1.40104 Alpha virt. eigenvalues -- 1.40476 1.42778 1.45073 1.47602 1.50936 Alpha virt. eigenvalues -- 1.57189 1.60687 1.67491 1.71504 1.72715 Alpha virt. eigenvalues -- 1.75850 1.78138 1.80838 1.83149 1.84660 Alpha virt. eigenvalues -- 1.87681 1.91456 1.92842 1.96102 1.96599 Alpha virt. eigenvalues -- 1.99303 2.05059 2.14170 2.15565 2.16465 Alpha virt. eigenvalues -- 2.19944 2.23178 2.23985 2.26220 2.28410 Alpha virt. eigenvalues -- 2.29697 2.33606 2.34236 2.35240 2.36369 Alpha virt. eigenvalues -- 2.37839 2.38999 2.41153 2.46088 2.49242 Alpha virt. eigenvalues -- 2.51316 2.53745 2.59095 2.62526 2.65620 Alpha virt. eigenvalues -- 2.71498 2.72882 2.73373 2.76081 2.78447 Alpha virt. eigenvalues -- 2.80058 2.83070 2.85751 2.86577 2.88384 Alpha virt. eigenvalues -- 2.90438 2.94563 2.96929 3.03844 3.05559 Alpha virt. eigenvalues -- 3.11606 3.16723 3.19375 3.20947 3.23834 Alpha virt. eigenvalues -- 3.27745 3.30123 3.30949 3.34868 3.36879 Alpha virt. eigenvalues -- 3.40480 3.42021 3.44779 3.47768 3.49081 Alpha virt. eigenvalues -- 3.50304 3.52376 3.53753 3.54191 3.57080 Alpha virt. eigenvalues -- 3.57167 3.60166 3.60954 3.61879 3.63631 Alpha virt. eigenvalues -- 3.65321 3.66486 3.67312 3.69575 3.74695 Alpha virt. eigenvalues -- 3.77026 3.79394 3.79608 3.81651 3.86991 Alpha virt. eigenvalues -- 3.89841 3.95944 4.03297 4.11754 4.13246 Alpha virt. eigenvalues -- 4.19914 4.21947 4.23271 4.27846 4.30956 Alpha virt. eigenvalues -- 4.32003 4.40415 4.45077 4.54312 4.56301 Alpha virt. eigenvalues -- 4.63339 4.93142 23.72232 23.87935 23.94734 Alpha virt. eigenvalues -- 23.96893 24.05974 24.15044 24.28113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274618 0.120298 0.058759 0.056812 -0.030872 0.176816 2 C 0.120298 5.319108 0.482290 -0.140332 -0.035420 0.063802 3 C 0.058759 0.482290 4.988843 0.333211 0.015793 -0.122512 4 C 0.056812 -0.140332 0.333211 5.555744 0.146172 -0.097324 5 C -0.030872 -0.035420 0.015793 0.146172 5.205171 0.212315 6 C 0.176816 0.063802 -0.122512 -0.097324 0.212315 5.197151 7 H -0.069187 0.016036 0.002759 -0.006537 -0.069911 0.459841 8 H -0.037603 0.014114 -0.005164 0.023190 -0.041748 0.406569 9 H -0.002774 0.001223 0.014444 -0.076538 0.459542 -0.064564 10 H 0.019876 -0.006512 0.005166 -0.019959 0.399106 -0.038396 11 H 0.008589 -0.025880 -0.057573 0.438409 -0.035410 -0.008931 12 H -0.008955 0.044031 -0.054412 0.378268 -0.028706 0.020327 13 C -0.071002 0.113993 0.015301 -0.134426 -0.039809 0.020350 14 H -0.002045 0.016015 -0.038900 -0.024645 0.001166 -0.002990 15 H 0.002298 -0.010193 -0.017140 -0.013602 -0.002984 0.003365 16 H 0.007232 -0.015201 -0.067699 0.016471 -0.000583 -0.000254 17 H -0.023574 0.397332 -0.054710 0.005946 -0.001300 0.012676 18 H 0.445460 -0.055543 -0.022459 0.003550 -0.010039 -0.043449 19 H 0.402523 -0.034376 -0.006058 -0.006165 0.015065 -0.024661 7 8 9 10 11 12 1 C -0.069187 -0.037603 -0.002774 0.019876 0.008589 -0.008955 2 C 0.016036 0.014114 0.001223 -0.006512 -0.025880 0.044031 3 C 0.002759 -0.005164 0.014444 0.005166 -0.057573 -0.054412 4 C -0.006537 0.023190 -0.076538 -0.019959 0.438409 0.378268 5 C -0.069911 -0.041748 0.459542 0.399106 -0.035410 -0.028706 6 C 0.459841 0.406569 -0.064564 -0.038396 -0.008931 0.020327 7 H 0.598828 -0.039945 0.008085 -0.005738 0.000657 0.000110 8 H -0.039945 0.603635 -0.005581 -0.005457 -0.000299 -0.000318 9 H 0.008085 -0.005581 0.598058 -0.039667 0.008052 -0.009775 10 H -0.005738 -0.005457 -0.039667 0.603032 -0.009235 -0.003131 11 H 0.000657 -0.000299 0.008052 -0.009235 0.599156 -0.045011 12 H 0.000110 -0.000318 -0.009775 -0.003131 -0.045011 0.606875 13 C 0.004933 -0.001566 0.006023 -0.002259 0.003024 -0.016358 14 H 0.000026 0.000003 -0.000006 -0.000042 -0.000824 0.004550 15 H -0.000071 -0.000006 0.000018 0.000025 0.004266 -0.001201 16 H -0.000001 -0.000003 -0.000008 0.000018 -0.000316 0.000159 17 H -0.000171 -0.000370 -0.000181 0.000103 -0.000404 -0.000285 18 H 0.008097 -0.009243 0.000622 -0.000319 -0.000468 0.000467 19 H -0.010063 -0.002461 0.000082 -0.000326 0.000422 -0.000026 13 14 15 16 17 18 1 C -0.071002 -0.002045 0.002298 0.007232 -0.023574 0.445460 2 C 0.113993 0.016015 -0.010193 -0.015201 0.397332 -0.055543 3 C 0.015301 -0.038900 -0.017140 -0.067699 -0.054710 -0.022459 4 C -0.134426 -0.024645 -0.013602 0.016471 0.005946 0.003550 5 C -0.039809 0.001166 -0.002984 -0.000583 -0.001300 -0.010039 6 C 0.020350 -0.002990 0.003365 -0.000254 0.012676 -0.043449 7 H 0.004933 0.000026 -0.000071 -0.000001 -0.000171 0.008097 8 H -0.001566 0.000003 -0.000006 -0.000003 -0.000370 -0.009243 9 H 0.006023 -0.000006 0.000018 -0.000008 -0.000181 0.000622 10 H -0.002259 -0.000042 0.000025 0.000018 0.000103 -0.000319 11 H 0.003024 -0.000824 0.004266 -0.000316 -0.000404 -0.000468 12 H -0.016358 0.004550 -0.001201 0.000159 -0.000285 0.000467 13 C 5.386191 0.408277 0.395383 0.428052 -0.015407 0.004492 14 H 0.408277 0.575228 -0.040384 -0.026380 0.000262 0.000173 15 H 0.395383 -0.040384 0.579213 -0.027091 0.000201 -0.000068 16 H 0.428052 -0.026380 -0.027091 0.562179 0.005834 -0.000032 17 H -0.015407 0.000262 0.000201 0.005834 0.598215 0.000760 18 H 0.004492 0.000173 -0.000068 -0.000032 0.000760 0.605680 19 H -0.000203 -0.000035 0.000095 -0.000068 -0.006034 -0.045252 19 1 C 0.402523 2 C -0.034376 3 C -0.006058 4 C -0.006165 5 C 0.015065 6 C -0.024661 7 H -0.010063 8 H -0.002461 9 H 0.000082 10 H -0.000326 11 H 0.000422 12 H -0.000026 13 C -0.000203 14 H -0.000035 15 H 0.000095 16 H -0.000068 17 H -0.006034 18 H -0.045252 19 H 0.605768 Mulliken charges: 1 1 C -0.327267 2 C -0.264785 3 C 0.530061 4 C -0.438247 5 C -0.157550 6 C -0.170134 7 H 0.102251 8 H 0.102253 9 H 0.102946 10 H 0.103718 11 H 0.121775 12 H 0.113391 13 C -0.504987 14 H 0.130550 15 H 0.127877 16 H 0.117694 17 H 0.081108 18 H 0.117572 19 H 0.111773 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097922 2 C -0.183676 3 C 0.530061 4 C -0.203081 5 C 0.049114 6 C 0.034370 13 C -0.128866 Electronic spatial extent (au): = 830.1970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1364 Y= -0.3923 Z= 0.0400 Tot= 0.4172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6071 YY= -44.5742 ZZ= -46.3739 XY= 0.4846 XZ= -0.1071 YZ= -0.1771 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5780 YY= 0.6109 ZZ= -1.1889 XY= 0.4846 XZ= -0.1071 YZ= -0.1771 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2828 YYY= 1.6342 ZZZ= 0.4462 XYY= -0.5157 XXY= 0.0557 XXZ= -0.6534 XZZ= 1.0016 YZZ= -2.2538 YYZ= 0.3134 XYZ= -0.3136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.9782 YYYY= -363.7786 ZZZZ= -100.4549 XXXY= -0.6524 XXXZ= -1.7466 YYYX= -3.7878 YYYZ= 0.4535 ZZZX= -1.3125 ZZZY= -0.7939 XXYY= -177.0038 XXZZ= -134.5519 YYZZ= -79.1746 XXYZ= 0.0669 YYXZ= 2.7363 ZZXY= 4.2671 N-N= 3.054918019705D+02 E-N=-1.245504986569D+03 KE= 2.725971796461D+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 -0.000105954 -0.000023305 -0.000623583 2 6 0.002906017 -0.000067567 0.002326308 3 6 -0.002984360 0.000164836 -0.001932733 4 6 0.000427328 -0.000065408 0.000014343 5 6 0.000367974 -0.000195918 -0.000169445 6 6 -0.000014421 0.000149517 -0.000439014 7 1 -0.000339194 -0.002002358 -0.000190980 8 1 -0.000063125 0.000366586 0.002223219 9 1 0.000341084 0.002022801 0.000199286 10 1 -0.002025838 -0.000310210 0.000904774 11 1 -0.001243016 -0.001877823 -0.000159434 12 1 -0.001724065 0.001327577 -0.001022038 13 6 -0.000048425 0.000049903 0.001152275 14 1 -0.000921524 0.001711058 -0.001299705 15 1 -0.001025525 -0.001672153 -0.001188707 16 1 0.002068056 -0.000104687 -0.001044513 17 1 0.001996276 -0.000076073 -0.000665681 18 1 0.000717453 0.001972350 0.000901072 19 1 0.001671260 -0.001369129 0.001014557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984360 RMS 0.001254513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006066453 RMS 0.001112176 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 --- 0.00470 0.00568 0.00664 0.01077 0.01192 Eigenvalues --- 0.01617 0.02910 0.02986 0.04034 0.04156 Eigenvalues --- 0.04889 0.05226 0.05686 0.05916 0.07002 Eigenvalues --- 0.07195 0.07387 0.07978 0.08028 0.09382 Eigenvalues --- 0.09435 0.09507 0.11836 0.12189 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18683 0.19167 Eigenvalues --- 0.23163 0.24999 0.27973 0.28054 0.28269 Eigenvalues --- 0.30252 0.30885 0.31586 0.33434 0.33442 Eigenvalues --- 0.33716 0.33739 0.33766 0.33770 0.33770 Eigenvalues --- 0.33784 0.34028 0.34031 0.34225 0.34711 Eigenvalues --- 0.54785 RFO step: Lambda=-3.58527811D-04 EMin= 4.70485166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00628923 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85377 -0.00172 0.00000 -0.00611 -0.00611 2.84765 R2 2.90304 -0.00221 0.00000 -0.00702 -0.00702 2.89603 R3 2.08296 -0.00228 0.00000 -0.00681 -0.00681 2.07616 R4 2.07696 -0.00237 0.00000 -0.00701 -0.00701 2.06995 R5 2.53450 -0.00607 0.00000 -0.01125 -0.01125 2.52325 R6 2.06146 -0.00208 0.00000 -0.00600 -0.00600 2.05547 R7 2.86606 -0.00232 0.00000 -0.00813 -0.00813 2.85793 R8 2.84909 -0.00238 0.00000 -0.00753 -0.00753 2.84156 R9 2.90294 -0.00218 0.00000 -0.00684 -0.00684 2.89610 R10 2.08282 -0.00223 0.00000 -0.00667 -0.00667 2.07615 R11 2.07812 -0.00236 0.00000 -0.00700 -0.00700 2.07113 R12 2.89741 -0.00227 0.00000 -0.00685 -0.00685 2.89056 R13 2.07726 -0.00206 0.00000 -0.00610 -0.00610 2.07116 R14 2.07284 -0.00224 0.00000 -0.00657 -0.00657 2.06627 R15 2.07719 -0.00204 0.00000 -0.00603 -0.00603 2.07116 R16 2.07278 -0.00225 0.00000 -0.00661 -0.00661 2.06617 R17 2.07721 -0.00230 0.00000 -0.00680 -0.00680 2.07040 R18 2.07773 -0.00226 0.00000 -0.00668 -0.00668 2.07105 R19 2.06952 -0.00230 0.00000 -0.00672 -0.00672 2.06280 A1 1.95858 0.00014 0.00000 0.00188 0.00188 1.96046 A2 1.91168 -0.00008 0.00000 -0.00131 -0.00131 1.91037 A3 1.91267 -0.00020 0.00000 -0.00214 -0.00214 1.91053 A4 1.91676 0.00002 0.00000 0.00015 0.00015 1.91691 A5 1.92275 -0.00000 0.00000 -0.00015 -0.00015 1.92260 A6 1.83752 0.00012 0.00000 0.00152 0.00151 1.83903 A7 2.17338 0.00020 0.00000 -0.00032 -0.00033 2.17305 A8 2.03450 0.00021 0.00000 0.00208 0.00208 2.03658 A9 2.07531 -0.00041 0.00000 -0.00176 -0.00176 2.07355 A10 2.12291 0.00036 0.00000 0.00039 0.00039 2.12330 A11 2.13367 -0.00007 0.00000 0.00024 0.00024 2.13391 A12 2.02658 -0.00029 0.00000 -0.00062 -0.00062 2.02596 A13 1.97387 0.00022 0.00000 0.00228 0.00228 1.97615 A14 1.90127 -0.00023 0.00000 -0.00284 -0.00284 1.89843 A15 1.90775 -0.00035 0.00000 -0.00373 -0.00373 1.90402 A16 1.91935 0.00010 0.00000 0.00117 0.00117 1.92052 A17 1.92044 0.00009 0.00000 0.00090 0.00090 1.92134 A18 1.83598 0.00015 0.00000 0.00214 0.00213 1.83811 A19 1.93544 -0.00051 0.00000 0.00034 0.00034 1.93578 A20 1.90744 -0.00002 0.00000 -0.00021 -0.00021 1.90724 A21 1.92018 0.00032 0.00000 -0.00010 -0.00010 1.92008 A22 1.90338 0.00021 0.00000 0.00016 0.00017 1.90354 A23 1.93346 0.00008 0.00000 -0.00061 -0.00061 1.93285 A24 1.86228 -0.00005 0.00000 0.00042 0.00042 1.86270 A25 1.93050 -0.00051 0.00000 0.00026 0.00025 1.93075 A26 1.90761 -0.00003 0.00000 -0.00021 -0.00021 1.90740 A27 1.92383 0.00031 0.00000 -0.00019 -0.00019 1.92365 A28 1.90353 0.00021 0.00000 0.00022 0.00022 1.90375 A29 1.93301 0.00008 0.00000 -0.00052 -0.00052 1.93249 A30 1.86394 -0.00005 0.00000 0.00045 0.00045 1.86439 A31 1.94118 -0.00045 0.00000 -0.00285 -0.00286 1.93832 A32 1.93865 -0.00042 0.00000 -0.00267 -0.00267 1.93598 A33 1.95266 -0.00021 0.00000 -0.00120 -0.00120 1.95147 A34 1.85470 0.00042 0.00000 0.00243 0.00243 1.85712 A35 1.88767 0.00037 0.00000 0.00235 0.00235 1.89002 A36 1.88509 0.00036 0.00000 0.00237 0.00237 1.88746 D1 -0.24734 -0.00002 0.00000 0.00166 0.00166 -0.24569 D2 2.89053 -0.00005 0.00000 0.00180 0.00180 2.89234 D3 1.88626 0.00004 0.00000 0.00220 0.00220 1.88846 D4 -1.25905 0.00001 0.00000 0.00234 0.00234 -1.25670 D5 -2.38930 0.00003 0.00000 0.00209 0.00209 -2.38721 D6 0.74858 -0.00000 0.00000 0.00223 0.00224 0.75082 D7 0.77072 0.00005 0.00000 -0.00313 -0.00313 0.76759 D8 -1.32530 0.00013 0.00000 -0.00343 -0.00343 -1.32873 D9 2.91436 0.00003 0.00000 -0.00374 -0.00374 2.91062 D10 -1.35999 0.00005 0.00000 -0.00285 -0.00285 -1.36284 D11 2.82717 0.00012 0.00000 -0.00315 -0.00315 2.82402 D12 0.78365 0.00002 0.00000 -0.00346 -0.00346 0.78019 D13 2.90697 -0.00010 0.00000 -0.00468 -0.00468 2.90229 D14 0.81094 -0.00003 0.00000 -0.00498 -0.00498 0.80596 D15 -1.23258 -0.00013 0.00000 -0.00530 -0.00530 -1.23787 D16 -0.02111 -0.00013 0.00000 -0.00176 -0.00175 -0.02286 D17 3.11319 -0.00009 0.00000 -0.00079 -0.00079 3.11241 D18 3.12428 -0.00010 0.00000 -0.00191 -0.00191 3.12237 D19 -0.02461 -0.00006 0.00000 -0.00094 -0.00094 -0.02555 D20 -0.25057 -0.00001 0.00000 0.00266 0.00266 -0.24791 D21 1.88926 0.00011 0.00000 0.00366 0.00365 1.89292 D22 -2.39654 -0.00003 0.00000 0.00266 0.00267 -2.39387 D23 2.89789 -0.00004 0.00000 0.00175 0.00175 2.89964 D24 -1.24546 0.00007 0.00000 0.00274 0.00274 -1.24272 D25 0.75193 -0.00006 0.00000 0.00175 0.00175 0.75367 D26 2.08834 -0.00001 0.00000 -0.00098 -0.00098 2.08736 D27 -2.13287 -0.00004 0.00000 -0.00150 -0.00150 -2.13437 D28 -0.02480 -0.00002 0.00000 -0.00116 -0.00116 -0.02596 D29 -1.06017 0.00003 0.00000 -0.00006 -0.00006 -1.06023 D30 1.00181 -0.00001 0.00000 -0.00058 -0.00058 1.00123 D31 3.10988 0.00002 0.00000 -0.00023 -0.00023 3.10964 D32 0.77922 0.00005 0.00000 -0.00413 -0.00413 0.77509 D33 -1.31961 0.00013 0.00000 -0.00441 -0.00441 -1.32402 D34 2.92429 0.00002 0.00000 -0.00474 -0.00474 2.91955 D35 -1.35052 0.00011 0.00000 -0.00290 -0.00290 -1.35342 D36 2.83384 0.00019 0.00000 -0.00319 -0.00319 2.83065 D37 0.79455 0.00008 0.00000 -0.00352 -0.00352 0.79103 D38 2.91814 -0.00018 0.00000 -0.00668 -0.00669 2.91145 D39 0.81931 -0.00010 0.00000 -0.00697 -0.00697 0.81234 D40 -1.21998 -0.00021 0.00000 -0.00730 -0.00730 -1.22728 D41 -1.05302 0.00035 0.00000 0.00586 0.00586 -1.04716 D42 1.04545 0.00014 0.00000 0.00591 0.00591 1.05135 D43 3.09187 0.00025 0.00000 0.00628 0.00628 3.09815 D44 1.04822 0.00014 0.00000 0.00593 0.00593 1.05415 D45 -3.13649 -0.00008 0.00000 0.00597 0.00597 -3.13052 D46 -1.09007 0.00003 0.00000 0.00635 0.00634 -1.08372 D47 3.09279 0.00024 0.00000 0.00618 0.00618 3.09897 D48 -1.09192 0.00003 0.00000 0.00622 0.00622 -1.08570 D49 0.95450 0.00014 0.00000 0.00660 0.00660 0.96110 Item Value Threshold Converged? Maximum Force 0.006066 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.020882 0.001800 NO RMS Displacement 0.006294 0.001200 NO Predicted change in Energy=-1.796020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003986 0.000519 0.004256 2 6 0 0.003937 -0.000135 1.511169 3 6 0 1.104236 0.000138 2.267621 4 6 0 2.487423 -0.028267 1.656728 5 6 0 2.484049 -0.401246 0.170259 6 6 0 1.378877 0.346327 -0.577712 7 1 0 1.550179 1.424922 -0.485364 8 1 0 1.407176 0.111713 -1.645239 9 1 0 2.318924 -1.479936 0.068249 10 1 0 3.461866 -0.189502 -0.270885 11 1 0 2.956116 0.955452 1.796947 12 1 0 3.113506 -0.730096 2.219448 13 6 0 1.045632 0.036559 3.769724 14 1 0 1.520608 -0.850182 4.203830 15 1 0 1.590587 0.902830 4.161782 16 1 0 0.018040 0.087920 4.134385 17 1 0 -0.967907 0.002589 1.999651 18 1 0 -0.319027 -0.983588 -0.362130 19 1 0 -0.748955 0.707547 -0.360475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506912 0.000000 3 C 2.516619 1.335245 0.000000 4 C 2.983110 2.487907 1.512350 0.000000 5 C 2.517873 2.847785 2.542424 1.532551 0.000000 6 C 1.532513 2.524662 2.879444 2.522284 1.529618 7 H 2.158556 2.899619 3.131740 2.752951 2.153333 8 H 2.168443 3.456082 3.926156 3.476998 2.172284 9 H 2.748597 3.103384 2.916046 2.158472 1.096013 10 H 3.474010 3.894721 3.469639 2.165924 1.093421 11 H 3.583393 3.116116 2.136263 1.098653 2.170159 12 H 3.887157 3.271685 2.138394 1.095992 2.168763 13 C 3.907054 2.487478 1.503687 2.558850 3.900880 14 H 4.545356 3.205199 2.155300 2.845700 4.171266 15 H 4.540538 3.218471 2.153888 2.818963 4.293151 16 H 4.131077 2.624732 2.161558 3.500019 4.694121 17 H 2.219500 1.087706 2.089399 3.472442 3.927564 18 H 1.098655 2.140264 3.147854 3.586723 2.912008 19 H 1.095371 2.137922 3.292664 3.883899 3.458817 6 7 8 9 10 6 C 0.000000 7 H 1.096011 0.000000 8 H 1.093371 1.757919 0.000000 9 H 2.153182 3.055431 2.510115 0.000000 10 H 2.172579 2.511357 2.490247 1.756857 0.000000 11 H 2.915085 2.721397 3.867784 3.053772 2.417154 12 H 3.462908 3.795273 4.307669 2.412732 2.572033 13 C 4.371179 4.504208 5.427540 4.197850 4.713365 14 H 4.931011 5.212054 5.928721 4.258748 4.922201 15 H 4.776748 4.676556 5.863532 4.792188 4.933905 16 H 4.911467 5.047484 5.944268 4.928053 5.598509 17 H 3.502621 3.813016 4.351799 4.090410 4.981478 18 H 2.167493 3.051235 2.413676 2.718525 3.864460 19 H 2.169180 2.411689 2.579640 3.792199 4.306244 11 12 13 14 15 11 H 0.000000 12 H 1.744807 0.000000 13 C 2.895887 2.695778 0.000000 14 H 3.333780 2.547453 1.095610 0.000000 15 H 2.731279 2.959458 1.095952 1.754912 0.000000 16 H 3.853378 3.730690 1.091587 1.772729 1.771364 17 H 4.043142 4.152478 2.681166 3.431957 3.468592 18 H 4.375848 4.302451 4.469363 4.924433 5.260321 19 H 4.294587 4.862245 4.552945 5.330133 5.095331 16 17 18 19 16 H 0.000000 17 H 2.352968 0.000000 18 H 4.634694 2.640378 0.000000 19 H 4.601737 2.472873 1.744929 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193349 1.296290 -0.102877 2 6 0 -0.311465 1.217928 -0.089483 3 6 0 -1.009012 0.083272 0.004648 4 6 0 -0.326399 -1.264171 0.079759 5 6 0 1.155885 -1.213083 -0.306168 6 6 0 1.848580 -0.014733 0.344879 7 1 0 1.770954 -0.104564 1.434440 8 1 0 2.914890 -0.005993 0.103285 9 1 0 1.243483 -1.128908 -1.395427 10 1 0 1.648918 -2.146771 -0.022065 11 1 0 -0.436685 -1.660063 1.098653 12 1 0 -0.859053 -1.972331 -0.565212 13 6 0 -2.511909 0.066390 0.050337 14 1 0 -2.925032 -0.499314 -0.792082 15 1 0 -2.870282 -0.427826 0.960518 16 1 0 -2.929820 1.074463 0.023867 17 1 0 -0.850345 2.160210 -0.158883 18 1 0 1.537144 1.558888 -1.112774 19 1 0 1.521648 2.120853 0.539114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944524 2.2553210 1.6129032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.3508709045 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.193349 1.296290 -0.102877 2 C 2 1.9255 1.100 -0.311465 1.217928 -0.089483 3 C 3 1.9255 1.100 -1.009012 0.083272 0.004648 4 C 4 1.9255 1.100 -0.326399 -1.264171 0.079759 5 C 5 1.9255 1.100 1.155885 -1.213083 -0.306168 6 C 6 1.9255 1.100 1.848580 -0.014733 0.344879 7 H 7 1.4430 1.100 1.770954 -0.104564 1.434440 8 H 8 1.4430 1.100 2.914890 -0.005993 0.103285 9 H 9 1.4430 1.100 1.243483 -1.128908 -1.395427 10 H 10 1.4430 1.100 1.648918 -2.146771 -0.022065 11 H 11 1.4430 1.100 -0.436685 -1.660063 1.098653 12 H 12 1.4430 1.100 -0.859053 -1.972331 -0.565212 13 C 13 1.9255 1.100 -2.511909 0.066390 0.050337 14 H 14 1.4430 1.100 -2.925032 -0.499314 -0.792082 15 H 15 1.4430 1.100 -2.870282 -0.427826 0.960518 16 H 16 1.4430 1.100 -2.929820 1.074463 0.023867 17 H 17 1.4430 1.100 -0.850345 2.160210 -0.158883 18 H 18 1.4430 1.100 1.537144 1.558888 -1.112774 19 H 19 1.4430 1.100 1.521648 2.120853 0.539114 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.97D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557343/Gau-31365.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000135 -0.000038 -0.000559 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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1106 680. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1375 197. Error on total polarization charges = 0.01499 SCF Done: E(RB3LYP) = -274.050138115 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000151979 -0.000020646 -0.000223173 2 6 -0.000233454 -0.000058379 -0.000134257 3 6 -0.000053553 0.000055758 0.000027977 4 6 0.000250625 -0.000024624 -0.000069760 5 6 0.000144950 0.000013452 0.000061086 6 6 -0.000065325 0.000009820 -0.000020447 7 1 0.000023021 0.000014011 -0.000061103 8 1 -0.000004642 0.000016345 0.000007479 9 1 0.000053991 -0.000010095 -0.000032032 10 1 -0.000000846 -0.000021077 -0.000005357 11 1 0.000034243 -0.000017666 0.000049216 12 1 0.000001889 -0.000000601 0.000010134 13 6 0.000127508 0.000015909 0.000511168 14 1 -0.000006131 0.000025148 -0.000016003 15 1 -0.000004074 -0.000028675 -0.000021857 16 1 0.000042394 0.000005309 -0.000027730 17 1 -0.000116839 -0.000003256 -0.000043239 18 1 -0.000038199 0.000032843 -0.000007027 19 1 -0.000003581 -0.000003578 -0.000005075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511168 RMS 0.000099839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545222 RMS 0.000093004 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= -1.73D-04 DEPred=-1.80D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 5.0454D-01 1.2860D-01 Trust test= 9.62D-01 RLast= 4.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00561 0.00664 0.01077 0.01192 Eigenvalues --- 0.01615 0.02906 0.02986 0.04027 0.04153 Eigenvalues --- 0.04889 0.05222 0.05679 0.05915 0.07022 Eigenvalues --- 0.07225 0.07393 0.07979 0.08029 0.09397 Eigenvalues --- 0.09449 0.09522 0.11846 0.12194 0.15967 Eigenvalues --- 0.16000 0.16000 0.16036 0.18711 0.19207 Eigenvalues --- 0.23167 0.24882 0.27958 0.28049 0.28300 Eigenvalues --- 0.30357 0.31125 0.31926 0.33422 0.33463 Eigenvalues --- 0.33653 0.33726 0.33757 0.33768 0.33779 Eigenvalues --- 0.33821 0.33999 0.34030 0.34189 0.34829 Eigenvalues --- 0.56459 RFO step: Lambda=-2.83803160D-06 EMin= 4.69473685D-03 Quartic linear search produced a step of -0.03809. Iteration 1 RMS(Cart)= 0.00134708 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84765 0.00022 0.00023 0.00036 0.00060 2.84825 R2 2.89603 0.00014 0.00027 0.00009 0.00036 2.89639 R3 2.07616 -0.00002 0.00026 -0.00036 -0.00010 2.07606 R4 2.06995 0.00000 0.00027 -0.00032 -0.00005 2.06990 R5 2.52325 0.00055 0.00043 0.00041 0.00084 2.52409 R6 2.05547 0.00009 0.00023 -0.00004 0.00019 2.05566 R7 2.85793 0.00029 0.00031 0.00056 0.00087 2.85880 R8 2.84156 0.00044 0.00029 0.00099 0.00128 2.84284 R9 2.89610 0.00006 0.00026 -0.00008 0.00018 2.89628 R10 2.07615 0.00000 0.00025 -0.00029 -0.00004 2.07612 R11 2.07113 0.00001 0.00027 -0.00030 -0.00004 2.07109 R12 2.89056 0.00020 0.00026 0.00037 0.00063 2.89119 R13 2.07116 0.00001 0.00023 -0.00026 -0.00003 2.07113 R14 2.06627 -0.00000 0.00025 -0.00031 -0.00006 2.06621 R15 2.07116 0.00001 0.00023 -0.00024 -0.00001 2.07115 R16 2.06617 -0.00001 0.00025 -0.00033 -0.00008 2.06609 R17 2.07040 -0.00003 0.00026 -0.00039 -0.00014 2.07027 R18 2.07105 -0.00003 0.00025 -0.00040 -0.00014 2.07091 R19 2.06280 -0.00005 0.00026 -0.00045 -0.00019 2.06261 A1 1.96046 -0.00003 -0.00007 0.00009 0.00002 1.96048 A2 1.91037 -0.00000 0.00005 0.00007 0.00012 1.91049 A3 1.91053 0.00002 0.00008 -0.00018 -0.00009 1.91043 A4 1.91691 0.00002 -0.00001 0.00031 0.00030 1.91722 A5 1.92260 0.00001 0.00001 -0.00012 -0.00011 1.92249 A6 1.83903 -0.00002 -0.00006 -0.00019 -0.00025 1.83878 A7 2.17305 -0.00002 0.00001 0.00012 0.00014 2.17319 A8 2.03658 -0.00008 -0.00008 -0.00053 -0.00061 2.03597 A9 2.07355 0.00010 0.00007 0.00041 0.00047 2.07402 A10 2.12330 -0.00008 -0.00001 -0.00003 -0.00004 2.12326 A11 2.13391 0.00030 -0.00001 0.00104 0.00103 2.13494 A12 2.02596 -0.00022 0.00002 -0.00101 -0.00099 2.02497 A13 1.97615 0.00003 -0.00009 0.00058 0.00050 1.97665 A14 1.89843 -0.00003 0.00011 -0.00017 -0.00006 1.89836 A15 1.90402 0.00000 0.00014 -0.00037 -0.00023 1.90379 A16 1.92052 0.00002 -0.00004 0.00027 0.00022 1.92074 A17 1.92134 -0.00000 -0.00003 -0.00008 -0.00012 1.92122 A18 1.83811 -0.00002 -0.00008 -0.00029 -0.00037 1.83774 A19 1.93578 0.00004 -0.00001 0.00064 0.00063 1.93641 A20 1.90724 0.00001 0.00001 0.00001 0.00002 1.90726 A21 1.92008 -0.00002 0.00000 -0.00005 -0.00004 1.92003 A22 1.90354 -0.00002 -0.00001 -0.00003 -0.00004 1.90351 A23 1.93285 0.00001 0.00002 -0.00011 -0.00009 1.93276 A24 1.86270 -0.00002 -0.00002 -0.00051 -0.00052 1.86217 A25 1.93075 0.00010 -0.00001 0.00090 0.00089 1.93164 A26 1.90740 0.00000 0.00001 0.00012 0.00013 1.90753 A27 1.92365 -0.00005 0.00001 -0.00029 -0.00028 1.92337 A28 1.90375 -0.00004 -0.00001 -0.00005 -0.00006 1.90369 A29 1.93249 -0.00001 0.00002 -0.00022 -0.00020 1.93229 A30 1.86439 -0.00001 -0.00002 -0.00051 -0.00053 1.86386 A31 1.93832 -0.00000 0.00011 -0.00014 -0.00004 1.93829 A32 1.93598 -0.00002 0.00010 -0.00025 -0.00015 1.93584 A33 1.95147 -0.00001 0.00005 -0.00008 -0.00004 1.95143 A34 1.85712 0.00000 -0.00009 0.00008 -0.00002 1.85711 A35 1.89002 0.00001 -0.00009 0.00024 0.00015 1.89016 A36 1.88746 0.00001 -0.00009 0.00019 0.00010 1.88755 D1 -0.24569 0.00001 -0.00006 0.00067 0.00060 -0.24509 D2 2.89234 0.00001 -0.00007 0.00002 -0.00005 2.89229 D3 1.88846 0.00002 -0.00008 0.00117 0.00109 1.88954 D4 -1.25670 0.00002 -0.00009 0.00052 0.00044 -1.25627 D5 -2.38721 0.00001 -0.00008 0.00088 0.00080 -2.38641 D6 0.75082 0.00000 -0.00009 0.00023 0.00015 0.75097 D7 0.76759 -0.00002 0.00012 -0.00123 -0.00111 0.76649 D8 -1.32873 -0.00003 0.00013 -0.00180 -0.00167 -1.33041 D9 2.91062 0.00000 0.00014 -0.00109 -0.00094 2.90968 D10 -1.36284 -0.00001 0.00011 -0.00159 -0.00149 -1.36432 D11 2.82402 -0.00003 0.00012 -0.00217 -0.00205 2.82197 D12 0.78019 0.00001 0.00013 -0.00146 -0.00132 0.77887 D13 2.90229 -0.00001 0.00018 -0.00147 -0.00129 2.90099 D14 0.80596 -0.00002 0.00019 -0.00205 -0.00186 0.80410 D15 -1.23787 0.00001 0.00020 -0.00133 -0.00113 -1.23900 D16 -0.02286 0.00000 0.00007 -0.00093 -0.00086 -0.02372 D17 3.11241 -0.00000 0.00003 -0.00063 -0.00060 3.11180 D18 3.12237 0.00001 0.00007 -0.00027 -0.00019 3.12218 D19 -0.02555 0.00000 0.00004 0.00002 0.00006 -0.02549 D20 -0.24791 0.00001 -0.00010 0.00179 0.00169 -0.24622 D21 1.89292 0.00003 -0.00014 0.00240 0.00226 1.89518 D22 -2.39387 -0.00001 -0.00010 0.00177 0.00166 -2.39221 D23 2.89964 0.00001 -0.00007 0.00151 0.00144 2.90108 D24 -1.24272 0.00003 -0.00010 0.00212 0.00202 -1.24070 D25 0.75367 -0.00001 -0.00007 0.00148 0.00142 0.75509 D26 2.08736 0.00001 0.00004 -0.00069 -0.00065 2.08671 D27 -2.13437 -0.00000 0.00006 -0.00084 -0.00079 -2.13515 D28 -0.02596 -0.00000 0.00004 -0.00083 -0.00079 -0.02674 D29 -1.06023 -0.00000 0.00000 -0.00041 -0.00040 -1.06063 D30 1.00123 -0.00001 0.00002 -0.00056 -0.00054 1.00069 D31 3.10964 -0.00001 0.00001 -0.00055 -0.00054 3.10910 D32 0.77509 -0.00004 0.00016 -0.00250 -0.00235 0.77275 D33 -1.32402 -0.00004 0.00017 -0.00288 -0.00271 -1.32673 D34 2.91955 -0.00001 0.00018 -0.00224 -0.00206 2.91749 D35 -1.35342 -0.00003 0.00011 -0.00288 -0.00277 -1.35619 D36 2.83065 -0.00003 0.00012 -0.00325 -0.00313 2.82752 D37 0.79103 -0.00000 0.00013 -0.00262 -0.00248 0.78855 D38 2.91145 -0.00002 0.00025 -0.00263 -0.00238 2.90908 D39 0.81234 -0.00002 0.00027 -0.00300 -0.00274 0.80960 D40 -1.22728 0.00001 0.00028 -0.00237 -0.00209 -1.22937 D41 -1.04716 -0.00001 -0.00022 0.00218 0.00195 -1.04521 D42 1.05135 0.00002 -0.00022 0.00286 0.00263 1.05398 D43 3.09815 -0.00001 -0.00024 0.00207 0.00183 3.09999 D44 1.05415 0.00000 -0.00023 0.00257 0.00235 1.05649 D45 -3.13052 0.00004 -0.00023 0.00325 0.00302 -3.12750 D46 -1.08372 0.00000 -0.00024 0.00247 0.00223 -1.08150 D47 3.09897 -0.00003 -0.00024 0.00187 0.00163 3.10061 D48 -1.08570 0.00001 -0.00024 0.00255 0.00231 -1.08339 D49 0.96110 -0.00003 -0.00025 0.00177 0.00151 0.96262 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.005179 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-1.669346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003325 0.000388 0.003676 2 6 0 0.003078 -0.000498 1.510905 3 6 0 1.103540 0.000012 2.267903 4 6 0 2.487282 -0.028971 1.657152 5 6 0 2.484731 -0.400433 0.170204 6 6 0 1.378551 0.345939 -0.578157 7 1 0 1.549555 1.424697 -0.487245 8 1 0 1.406926 0.110493 -1.645454 9 1 0 2.321665 -1.479309 0.067042 10 1 0 3.462370 -0.186981 -0.270432 11 1 0 2.956933 0.954033 1.799017 12 1 0 3.112429 -0.731907 2.219493 13 6 0 1.046062 0.036944 3.770715 14 1 0 1.520726 -0.849951 4.204669 15 1 0 1.592028 0.902862 4.161933 16 1 0 0.018869 0.089262 4.136058 17 1 0 -0.969217 0.002471 1.998712 18 1 0 -0.320363 -0.983327 -0.363008 19 1 0 -0.749238 0.707839 -0.360939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507229 0.000000 3 C 2.517379 1.335688 0.000000 4 C 2.984105 2.488668 1.512812 0.000000 5 C 2.519079 2.848864 2.543302 1.532646 0.000000 6 C 1.532704 2.525099 2.880166 2.523181 1.529951 7 H 2.158815 2.900926 3.133608 2.755162 2.153576 8 H 2.168375 3.456257 3.926655 3.477618 2.172401 9 H 2.751040 3.106038 2.918221 2.158555 1.095996 10 H 3.474944 3.895464 3.470187 2.165951 1.093390 11 H 3.585594 3.117595 2.136604 1.098633 2.170388 12 H 3.887497 3.271868 2.138618 1.095973 2.168748 13 C 3.908864 2.489169 1.504364 2.559025 3.901890 14 H 4.546858 3.206430 2.155816 2.845714 4.172323 15 H 4.541974 3.220058 2.154323 2.818461 4.292947 16 H 4.133366 2.626735 2.162054 3.500289 4.695559 17 H 2.219461 1.087806 2.090165 3.473476 3.928807 18 H 1.098603 2.140588 3.148992 3.588135 2.914212 19 H 1.095346 2.138111 3.293117 3.884667 3.459614 6 7 8 9 10 6 C 0.000000 7 H 1.096004 0.000000 8 H 1.093327 1.757533 0.000000 9 H 2.153434 3.055591 2.509355 0.000000 10 H 2.172787 2.510653 2.490789 1.756476 0.000000 11 H 2.917538 2.725662 3.870202 3.053598 2.416610 12 H 3.463370 3.797361 4.307691 2.411839 2.572767 13 C 4.372495 4.506616 5.428676 4.200403 4.713763 14 H 4.932118 5.214299 5.929532 4.261169 4.923012 15 H 4.777466 4.678564 5.864116 4.793250 4.932727 16 H 4.913089 5.049883 5.945842 4.931550 5.599212 17 H 3.502890 3.814042 4.351744 4.093523 4.982356 18 H 2.167844 3.051329 2.413429 2.722362 3.866757 19 H 2.169249 2.411283 2.579892 3.794368 4.306569 11 12 13 14 15 11 H 0.000000 12 H 1.744527 0.000000 13 C 2.894836 2.695792 0.000000 14 H 3.332298 2.547230 1.095538 0.000000 15 H 2.729277 2.959250 1.095876 1.754783 0.000000 16 H 3.852507 3.730638 1.091485 1.772683 1.771283 17 H 4.044750 4.153058 2.683754 3.434048 3.471340 18 H 4.378172 4.303091 4.471660 4.926568 5.262133 19 H 4.296711 4.862507 4.554533 5.331437 5.096658 16 17 18 19 16 H 0.000000 17 H 2.356288 0.000000 18 H 4.637578 2.640177 0.000000 19 H 4.603869 2.472627 1.744701 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194416 1.296395 -0.102865 2 6 0 -0.310754 1.218749 -0.089797 3 6 0 -1.009260 0.084172 0.004482 4 6 0 -0.327262 -1.264132 0.079014 5 6 0 1.155589 -1.214240 -0.305261 6 6 0 1.849023 -0.015258 0.344615 7 1 0 1.772727 -0.104743 1.434292 8 1 0 2.915118 -0.007048 0.102256 9 1 0 1.244532 -1.132035 -1.394544 10 1 0 1.647757 -2.147842 -0.019497 11 1 0 -0.439344 -1.661142 1.097255 12 1 0 -0.859820 -1.971193 -0.567210 13 6 0 -2.512812 0.066723 0.050697 14 1 0 -2.925964 -0.498469 -0.791957 15 1 0 -2.870523 -0.428408 0.960550 16 1 0 -2.931006 1.074596 0.025260 17 1 0 -0.848632 2.161736 -0.158964 18 1 0 1.538625 1.559647 -1.112394 19 1 0 1.522892 2.120449 0.539646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917827 2.2541150 1.6118034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.2768791342 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.194416 1.296395 -0.102865 2 C 2 1.9255 1.100 -0.310754 1.218749 -0.089797 3 C 3 1.9255 1.100 -1.009260 0.084172 0.004482 4 C 4 1.9255 1.100 -0.327262 -1.264132 0.079014 5 C 5 1.9255 1.100 1.155589 -1.214240 -0.305261 6 C 6 1.9255 1.100 1.849023 -0.015258 0.344615 7 H 7 1.4430 1.100 1.772727 -0.104743 1.434292 8 H 8 1.4430 1.100 2.915118 -0.007048 0.102256 9 H 9 1.4430 1.100 1.244532 -1.132035 -1.394544 10 H 10 1.4430 1.100 1.647757 -2.147842 -0.019497 11 H 11 1.4430 1.100 -0.439344 -1.661142 1.097255 12 H 12 1.4430 1.100 -0.859820 -1.971193 -0.567210 13 C 13 1.9255 1.100 -2.512812 0.066723 0.050697 14 H 14 1.4430 1.100 -2.925964 -0.498469 -0.791957 15 H 15 1.4430 1.100 -2.870523 -0.428408 0.960550 16 H 16 1.4430 1.100 -2.931006 1.074596 0.025260 17 H 17 1.4430 1.100 -0.848632 2.161736 -0.158964 18 H 18 1.4430 1.100 1.538625 1.559647 -1.112394 19 H 19 1.4430 1.100 1.522892 2.120449 0.539646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.98D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557343/Gau-31365.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000005 0.000017 0.000190 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1027 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 947 98. Error on total polarization charges = 0.01499 SCF Done: E(RB3LYP) = -274.050140010 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000029600 -0.000028131 -0.000041481 2 6 0.000058229 -0.000011504 0.000071038 3 6 -0.000117144 0.000015109 -0.000064869 4 6 0.000046471 0.000025574 -0.000052310 5 6 -0.000028965 -0.000013933 0.000037379 6 6 -0.000004632 0.000010240 0.000032923 7 1 0.000002364 0.000016515 -0.000006429 8 1 0.000015035 -0.000013087 -0.000019495 9 1 0.000008858 -0.000018393 -0.000012328 10 1 0.000003930 0.000016280 -0.000019886 11 1 0.000002643 0.000008962 0.000027840 12 1 -0.000003399 -0.000022480 0.000011093 13 6 0.000044430 0.000002387 0.000098502 14 1 -0.000002818 -0.000011997 -0.000025258 15 1 0.000002356 0.000007994 -0.000033397 16 1 -0.000021589 0.000002627 -0.000006488 17 1 -0.000026510 -0.000001464 -0.000005571 18 1 -0.000008681 -0.000004170 0.000003876 19 1 -0.000000178 0.000019472 0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117144 RMS 0.000032055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060430 RMS 0.000015622 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= -1.89D-06 DEPred=-1.67D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 5.0454D-01 3.7479D-02 Trust test= 1.14D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00450 0.00518 0.00663 0.01075 0.01184 Eigenvalues --- 0.01613 0.02902 0.02984 0.04024 0.04223 Eigenvalues --- 0.04888 0.05211 0.05677 0.05903 0.07021 Eigenvalues --- 0.07225 0.07395 0.07985 0.08032 0.09381 Eigenvalues --- 0.09443 0.09497 0.11822 0.12198 0.15523 Eigenvalues --- 0.16000 0.16000 0.16152 0.18698 0.19308 Eigenvalues --- 0.23169 0.23818 0.27949 0.28082 0.28337 Eigenvalues --- 0.30324 0.30997 0.32088 0.33287 0.33439 Eigenvalues --- 0.33589 0.33724 0.33754 0.33769 0.33777 Eigenvalues --- 0.33781 0.34016 0.34048 0.34249 0.34704 Eigenvalues --- 0.60060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.28902457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32702 -0.32702 Iteration 1 RMS(Cart)= 0.00047695 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84825 0.00004 0.00020 -0.00006 0.00013 2.84838 R2 2.89639 -0.00000 0.00012 -0.00012 -0.00000 2.89639 R3 2.07606 0.00000 -0.00003 0.00003 0.00000 2.07606 R4 2.06990 0.00001 -0.00002 0.00004 0.00002 2.06993 R5 2.52409 -0.00005 0.00027 -0.00036 -0.00009 2.52400 R6 2.05566 0.00002 0.00006 0.00001 0.00007 2.05573 R7 2.85880 0.00004 0.00029 -0.00009 0.00020 2.85900 R8 2.84284 0.00003 0.00042 -0.00024 0.00018 2.84301 R9 2.89628 -0.00001 0.00006 -0.00008 -0.00002 2.89626 R10 2.07612 0.00001 -0.00001 0.00004 0.00003 2.07615 R11 2.07109 0.00002 -0.00001 0.00006 0.00005 2.07114 R12 2.89119 -0.00002 0.00021 -0.00024 -0.00003 2.89116 R13 2.07113 0.00002 -0.00001 0.00006 0.00005 2.07118 R14 2.06621 0.00001 -0.00002 0.00005 0.00003 2.06624 R15 2.07115 0.00002 -0.00000 0.00005 0.00004 2.07119 R16 2.06609 0.00002 -0.00003 0.00009 0.00006 2.06615 R17 2.07027 -0.00000 -0.00004 0.00002 -0.00002 2.07024 R18 2.07091 -0.00000 -0.00005 0.00002 -0.00003 2.07087 R19 2.06261 0.00002 -0.00006 0.00010 0.00004 2.06264 A1 1.96048 0.00001 0.00001 0.00004 0.00004 1.96052 A2 1.91049 -0.00001 0.00004 -0.00000 0.00003 1.91053 A3 1.91043 -0.00001 -0.00003 -0.00016 -0.00019 1.91024 A4 1.91722 0.00001 0.00010 0.00011 0.00020 1.91742 A5 1.92249 -0.00001 -0.00004 -0.00011 -0.00015 1.92234 A6 1.83878 0.00000 -0.00008 0.00014 0.00006 1.83884 A7 2.17319 -0.00002 0.00004 -0.00013 -0.00009 2.17310 A8 2.03597 -0.00001 -0.00020 0.00010 -0.00010 2.03587 A9 2.07402 0.00003 0.00015 0.00003 0.00019 2.07421 A10 2.12326 0.00001 -0.00001 0.00008 0.00007 2.12333 A11 2.13494 0.00005 0.00034 -0.00006 0.00028 2.13522 A12 2.02497 -0.00006 -0.00032 -0.00002 -0.00035 2.02462 A13 1.97665 0.00000 0.00016 -0.00004 0.00012 1.97677 A14 1.89836 -0.00001 -0.00002 -0.00006 -0.00008 1.89828 A15 1.90379 -0.00001 -0.00007 -0.00015 -0.00023 1.90357 A16 1.92074 0.00002 0.00007 0.00023 0.00030 1.92104 A17 1.92122 -0.00000 -0.00004 -0.00007 -0.00010 1.92112 A18 1.83774 -0.00000 -0.00012 0.00010 -0.00002 1.83772 A19 1.93641 -0.00001 0.00021 -0.00009 0.00012 1.93653 A20 1.90726 0.00001 0.00001 0.00015 0.00015 1.90741 A21 1.92003 0.00001 -0.00001 0.00004 0.00002 1.92006 A22 1.90351 0.00000 -0.00001 0.00007 0.00006 1.90357 A23 1.93276 -0.00001 -0.00003 -0.00026 -0.00029 1.93248 A24 1.86217 -0.00000 -0.00017 0.00011 -0.00007 1.86211 A25 1.93164 -0.00000 0.00029 -0.00018 0.00011 1.93175 A26 1.90753 -0.00000 0.00004 0.00001 0.00005 1.90758 A27 1.92337 0.00001 -0.00009 0.00012 0.00003 1.92339 A28 1.90369 0.00001 -0.00002 0.00009 0.00007 1.90376 A29 1.93229 -0.00001 -0.00007 -0.00015 -0.00022 1.93208 A30 1.86386 -0.00000 -0.00017 0.00013 -0.00005 1.86381 A31 1.93829 -0.00003 -0.00001 -0.00019 -0.00020 1.93809 A32 1.93584 -0.00004 -0.00005 -0.00026 -0.00031 1.93552 A33 1.95143 -0.00000 -0.00001 -0.00001 -0.00003 1.95140 A34 1.85711 0.00003 -0.00001 0.00025 0.00024 1.85735 A35 1.89016 0.00002 0.00005 0.00011 0.00016 1.89032 A36 1.88755 0.00002 0.00003 0.00013 0.00016 1.88772 D1 -0.24509 -0.00000 0.00020 -0.00021 -0.00001 -0.24510 D2 2.89229 -0.00000 -0.00002 -0.00021 -0.00023 2.89206 D3 1.88954 0.00001 0.00035 -0.00005 0.00030 1.88984 D4 -1.25627 0.00001 0.00014 -0.00005 0.00009 -1.25618 D5 -2.38641 0.00000 0.00026 0.00002 0.00029 -2.38612 D6 0.75097 0.00000 0.00005 0.00002 0.00007 0.75104 D7 0.76649 0.00001 -0.00036 0.00039 0.00002 0.76651 D8 -1.33041 0.00000 -0.00055 0.00038 -0.00017 -1.33057 D9 2.90968 -0.00000 -0.00031 0.00015 -0.00015 2.90952 D10 -1.36432 0.00001 -0.00049 0.00029 -0.00019 -1.36452 D11 2.82197 -0.00000 -0.00067 0.00029 -0.00038 2.82158 D12 0.77887 -0.00000 -0.00043 0.00006 -0.00037 0.77849 D13 2.90099 -0.00000 -0.00042 0.00013 -0.00030 2.90070 D14 0.80410 -0.00001 -0.00061 0.00012 -0.00049 0.80361 D15 -1.23900 -0.00001 -0.00037 -0.00010 -0.00048 -1.23948 D16 -0.02372 0.00000 -0.00028 -0.00005 -0.00033 -0.02405 D17 3.11180 0.00000 -0.00020 -0.00003 -0.00023 3.11158 D18 3.12218 0.00000 -0.00006 -0.00005 -0.00012 3.12206 D19 -0.02549 0.00000 0.00002 -0.00003 -0.00001 -0.02550 D20 -0.24622 -0.00000 0.00055 0.00011 0.00067 -0.24555 D21 1.89518 0.00001 0.00074 0.00033 0.00107 1.89625 D22 -2.39221 0.00000 0.00054 0.00034 0.00089 -2.39132 D23 2.90108 -0.00000 0.00047 0.00009 0.00056 2.90165 D24 -1.24070 0.00001 0.00066 0.00031 0.00097 -1.23974 D25 0.75509 0.00000 0.00046 0.00032 0.00078 0.75587 D26 2.08671 -0.00000 -0.00021 -0.00024 -0.00045 2.08626 D27 -2.13515 -0.00000 -0.00026 -0.00022 -0.00047 -2.13563 D28 -0.02674 -0.00000 -0.00026 -0.00024 -0.00050 -0.02724 D29 -1.06063 -0.00000 -0.00013 -0.00021 -0.00035 -1.06098 D30 1.00069 -0.00000 -0.00018 -0.00019 -0.00037 1.00032 D31 3.10910 -0.00000 -0.00018 -0.00022 -0.00040 3.10870 D32 0.77275 0.00000 -0.00077 0.00010 -0.00067 0.77208 D33 -1.32673 -0.00000 -0.00089 -0.00003 -0.00092 -1.32764 D34 2.91749 -0.00001 -0.00067 -0.00026 -0.00094 2.91655 D35 -1.35619 0.00001 -0.00091 0.00004 -0.00086 -1.35706 D36 2.82752 0.00000 -0.00102 -0.00009 -0.00111 2.82641 D37 0.78855 -0.00001 -0.00081 -0.00032 -0.00113 0.78742 D38 2.90908 -0.00000 -0.00078 -0.00018 -0.00095 2.90812 D39 0.80960 -0.00001 -0.00090 -0.00031 -0.00120 0.80840 D40 -1.22937 -0.00002 -0.00068 -0.00054 -0.00122 -1.23059 D41 -1.04521 -0.00000 0.00064 -0.00029 0.00034 -1.04486 D42 1.05398 0.00000 0.00086 -0.00034 0.00052 1.05450 D43 3.09999 -0.00000 0.00060 -0.00022 0.00038 3.10037 D44 1.05649 0.00001 0.00077 -0.00012 0.00065 1.05714 D45 -3.12750 0.00001 0.00099 -0.00017 0.00082 -3.12668 D46 -1.08150 0.00000 0.00073 -0.00005 0.00068 -1.08082 D47 3.10061 -0.00000 0.00053 -0.00010 0.00043 3.10104 D48 -1.08339 -0.00000 0.00076 -0.00015 0.00061 -1.08278 D49 0.96262 -0.00000 0.00050 -0.00003 0.00047 0.96309 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.144553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003275 0.000164 0.003622 2 6 0 0.002864 -0.000709 1.510921 3 6 0 1.103273 -0.000026 2.267916 4 6 0 2.487164 -0.029237 1.657257 5 6 0 2.484835 -0.400197 0.170197 6 6 0 1.378482 0.345927 -0.578123 7 1 0 1.549286 1.424755 -0.487397 8 1 0 1.407050 0.110323 -1.645413 9 1 0 2.322431 -1.479149 0.066504 10 1 0 3.462344 -0.185985 -0.270406 11 1 0 2.957194 0.953491 1.799901 12 1 0 3.111797 -0.732782 2.219459 13 6 0 1.046177 0.037195 3.770830 14 1 0 1.520602 -0.849894 4.204618 15 1 0 1.592705 0.903012 4.161439 16 1 0 0.019071 0.090073 4.136395 17 1 0 -0.969566 0.002327 1.998542 18 1 0 -0.320519 -0.983493 -0.363125 19 1 0 -0.749212 0.707769 -0.360891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507299 0.000000 3 C 2.517345 1.335643 0.000000 4 C 2.984138 2.488770 1.512916 0.000000 5 C 2.519162 2.849089 2.543478 1.532633 0.000000 6 C 1.532702 2.525190 2.880168 2.523261 1.529935 7 H 2.158868 2.901145 3.133797 2.755585 2.153632 8 H 2.168418 3.456372 3.926653 3.477607 2.172254 9 H 2.751510 3.106850 2.918967 2.158675 1.096022 10 H 3.474896 3.895568 3.470285 2.165970 1.093408 11 H 3.586236 3.118024 2.136646 1.098649 2.170606 12 H 3.887166 3.271609 2.138563 1.095999 2.168679 13 C 3.909075 2.489403 1.504458 2.558915 3.902000 14 H 4.546784 3.206345 2.155748 2.845482 4.172352 15 H 4.541901 3.220179 2.154170 2.817814 4.292350 16 H 4.133781 2.627093 2.162134 3.500264 4.695858 17 H 2.219488 1.087843 2.090269 3.473680 3.929091 18 H 1.098603 2.140675 3.149090 3.588263 2.914562 19 H 1.095358 2.138046 3.292917 3.884614 3.459581 6 7 8 9 10 6 C 0.000000 7 H 1.096027 0.000000 8 H 1.093358 1.757545 0.000000 9 H 2.153483 3.055687 2.508984 0.000000 10 H 2.172580 2.510251 2.490518 1.756469 0.000000 11 H 2.918298 2.726908 3.870926 3.053740 2.416557 12 H 3.463302 3.797825 4.307461 2.411510 2.573187 13 C 4.372543 4.506766 5.428744 4.201209 4.713730 14 H 4.932018 5.214389 5.929398 4.261793 4.923105 15 H 4.776996 4.678224 5.863647 4.793296 4.931806 16 H 4.913262 5.049989 5.946108 4.932742 5.599306 17 H 3.502941 3.814159 4.351824 4.094482 4.982510 18 H 2.167991 3.051438 2.413543 2.723130 3.867126 19 H 2.169147 2.411051 2.580001 3.794768 4.306296 11 12 13 14 15 11 H 0.000000 12 H 1.744548 0.000000 13 C 2.894157 2.695627 0.000000 14 H 3.331465 2.546856 1.095526 0.000000 15 H 2.727864 2.958843 1.095859 1.754920 0.000000 16 H 3.851917 3.730508 1.091504 1.772791 1.771390 17 H 4.045196 4.152916 2.684295 3.434237 3.471972 18 H 4.378811 4.302719 4.472051 4.926646 5.262225 19 H 4.297307 4.862179 4.554581 5.331251 5.096486 16 17 18 19 16 H 0.000000 17 H 2.357015 0.000000 18 H 4.638270 2.640185 0.000000 19 H 4.604062 2.472474 1.744749 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194535 1.296355 -0.102945 2 6 0 -0.310717 1.218916 -0.089944 3 6 0 -1.009262 0.084423 0.004413 4 6 0 -0.327395 -1.264078 0.078686 5 6 0 1.155600 -1.214388 -0.305006 6 6 0 1.848994 -0.015312 0.344703 7 1 0 1.772825 -0.104639 1.434425 8 1 0 2.915100 -0.007328 0.102246 9 1 0 1.245156 -1.132765 -1.394310 10 1 0 1.647689 -2.147833 -0.018524 11 1 0 -0.440292 -1.661578 1.096664 12 1 0 -0.859839 -1.970616 -0.568245 13 6 0 -2.512896 0.066657 0.050883 14 1 0 -2.925878 -0.498247 -0.792033 15 1 0 -2.870026 -0.429048 0.960632 16 1 0 -2.931272 1.074489 0.026048 17 1 0 -0.848383 2.162073 -0.159029 18 1 0 1.538851 1.559763 -1.112396 19 1 0 1.522912 2.120295 0.539784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914712 2.2540311 1.6117105 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.2699452837 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.194535 1.296355 -0.102945 2 C 2 1.9255 1.100 -0.310717 1.218916 -0.089944 3 C 3 1.9255 1.100 -1.009262 0.084423 0.004413 4 C 4 1.9255 1.100 -0.327395 -1.264078 0.078686 5 C 5 1.9255 1.100 1.155600 -1.214388 -0.305006 6 C 6 1.9255 1.100 1.848994 -0.015312 0.344703 7 H 7 1.4430 1.100 1.772825 -0.104639 1.434425 8 H 8 1.4430 1.100 2.915100 -0.007328 0.102246 9 H 9 1.4430 1.100 1.245156 -1.132765 -1.394310 10 H 10 1.4430 1.100 1.647689 -2.147833 -0.018524 11 H 11 1.4430 1.100 -0.440292 -1.661578 1.096664 12 H 12 1.4430 1.100 -0.859839 -1.970616 -0.568245 13 C 13 1.9255 1.100 -2.512896 0.066657 0.050883 14 H 14 1.4430 1.100 -2.925878 -0.498247 -0.792033 15 H 15 1.4430 1.100 -2.870026 -0.429048 0.960632 16 H 16 1.4430 1.100 -2.931272 1.074489 0.026048 17 H 17 1.4430 1.100 -0.848383 2.162073 -0.159029 18 H 18 1.4430 1.100 1.538851 1.559763 -1.112396 19 H 19 1.4430 1.100 1.522912 2.120295 0.539784 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.97D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557343/Gau-31365.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000014 0.000018 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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1345 208. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1031 462. Error on total polarization charges = 0.01499 SCF Done: E(RB3LYP) = -274.050140141 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.000010533 0.000001857 -0.000011008 2 6 0.000022775 -0.000002801 0.000026994 3 6 -0.000028611 0.000001380 -0.000023714 4 6 0.000005794 0.000003596 -0.000011779 5 6 -0.000005962 0.000003774 0.000013099 6 6 -0.000006307 -0.000005817 0.000007035 7 1 -0.000002470 -0.000000795 0.000003451 8 1 0.000002650 -0.000002243 -0.000004893 9 1 -0.000000083 0.000002681 0.000002217 10 1 0.000005729 0.000002529 -0.000003895 11 1 -0.000003417 -0.000002192 0.000003457 12 1 -0.000001701 -0.000006026 0.000006406 13 6 0.000009782 0.000001578 0.000007440 14 1 -0.000004057 -0.000003291 -0.000004427 15 1 -0.000001114 0.000001928 -0.000006023 16 1 -0.000004643 0.000000171 -0.000000913 17 1 0.000001669 -0.000000029 -0.000003832 18 1 0.000003868 -0.000000193 0.000000282 19 1 -0.000004435 0.000003892 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028611 RMS 0.000008340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031290 RMS 0.000004363 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= -1.32D-07 DEPred=-1.14D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.46D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00410 0.00533 0.00658 0.01072 0.01171 Eigenvalues --- 0.01611 0.02893 0.02985 0.04025 0.04266 Eigenvalues --- 0.04888 0.05197 0.05678 0.05954 0.07024 Eigenvalues --- 0.07233 0.07437 0.07994 0.08030 0.09291 Eigenvalues --- 0.09421 0.09468 0.11880 0.12200 0.15011 Eigenvalues --- 0.16000 0.16001 0.16103 0.18695 0.19392 Eigenvalues --- 0.22763 0.23736 0.27920 0.28155 0.28283 Eigenvalues --- 0.30415 0.30996 0.32156 0.33429 0.33498 Eigenvalues --- 0.33696 0.33736 0.33760 0.33769 0.33802 Eigenvalues --- 0.33924 0.34042 0.34100 0.34474 0.34854 Eigenvalues --- 0.58983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.18714371D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32867 -0.37219 0.04352 Iteration 1 RMS(Cart)= 0.00016142 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84838 0.00000 0.00002 0.00001 0.00002 2.84841 R2 2.89639 -0.00001 -0.00002 -0.00003 -0.00005 2.89634 R3 2.07606 -0.00000 0.00000 -0.00001 -0.00001 2.07605 R4 2.06993 0.00001 0.00001 0.00001 0.00002 2.06995 R5 2.52400 -0.00003 -0.00006 0.00000 -0.00006 2.52394 R6 2.05573 -0.00000 0.00001 -0.00002 -0.00001 2.05572 R7 2.85900 -0.00000 0.00003 -0.00002 0.00001 2.85901 R8 2.84301 -0.00000 0.00000 0.00001 0.00001 2.84302 R9 2.89626 -0.00001 -0.00002 -0.00003 -0.00004 2.89621 R10 2.07615 -0.00000 0.00001 -0.00002 -0.00001 2.07613 R11 2.07114 0.00001 0.00002 0.00001 0.00002 2.07116 R12 2.89116 -0.00000 -0.00004 0.00004 0.00000 2.89116 R13 2.07118 -0.00000 0.00002 -0.00003 -0.00001 2.07117 R14 2.06624 0.00001 0.00001 0.00001 0.00003 2.06627 R15 2.07119 -0.00000 0.00001 -0.00002 -0.00000 2.07119 R16 2.06615 0.00001 0.00002 -0.00000 0.00002 2.06617 R17 2.07024 -0.00000 -0.00000 -0.00000 -0.00000 2.07024 R18 2.07087 -0.00000 -0.00000 -0.00000 -0.00001 2.07087 R19 2.06264 0.00000 0.00002 -0.00001 0.00001 2.06265 A1 1.96052 -0.00000 0.00001 -0.00004 -0.00003 1.96049 A2 1.91053 0.00000 0.00001 0.00000 0.00001 1.91053 A3 1.91024 -0.00000 -0.00006 0.00003 -0.00003 1.91022 A4 1.91742 -0.00000 0.00005 -0.00005 0.00000 1.91742 A5 1.92234 0.00000 -0.00004 0.00007 0.00002 1.92236 A6 1.83884 0.00000 0.00003 -0.00000 0.00003 1.83887 A7 2.17310 -0.00000 -0.00003 0.00002 -0.00002 2.17308 A8 2.03587 -0.00000 -0.00001 -0.00001 -0.00002 2.03585 A9 2.07421 0.00000 0.00004 -0.00001 0.00003 2.07424 A10 2.12333 0.00001 0.00002 0.00002 0.00005 2.12337 A11 2.13522 0.00000 0.00005 -0.00000 0.00004 2.13526 A12 2.02462 -0.00001 -0.00007 -0.00002 -0.00009 2.02454 A13 1.97677 -0.00000 0.00002 -0.00000 0.00002 1.97678 A14 1.89828 -0.00000 -0.00002 -0.00001 -0.00003 1.89825 A15 1.90357 -0.00000 -0.00006 -0.00001 -0.00007 1.90350 A16 1.92104 0.00000 0.00009 -0.00004 0.00005 1.92109 A17 1.92112 0.00000 -0.00003 0.00005 0.00002 1.92114 A18 1.83772 0.00000 0.00001 0.00001 0.00002 1.83773 A19 1.93653 -0.00000 0.00001 0.00003 0.00004 1.93657 A20 1.90741 -0.00000 0.00005 -0.00008 -0.00003 1.90738 A21 1.92006 0.00000 0.00001 0.00001 0.00002 1.92008 A22 1.90357 -0.00000 0.00002 -0.00004 -0.00002 1.90355 A23 1.93248 0.00000 -0.00009 0.00007 -0.00002 1.93246 A24 1.86211 0.00000 0.00000 -0.00000 -0.00000 1.86210 A25 1.93175 0.00000 -0.00000 0.00003 0.00003 1.93178 A26 1.90758 -0.00000 0.00001 -0.00006 -0.00005 1.90754 A27 1.92339 0.00000 0.00002 -0.00000 0.00002 1.92341 A28 1.90376 0.00000 0.00003 -0.00002 0.00000 1.90377 A29 1.93208 -0.00000 -0.00006 0.00004 -0.00002 1.93206 A30 1.86381 0.00000 0.00001 0.00001 0.00002 1.86383 A31 1.93809 -0.00000 -0.00006 0.00002 -0.00004 1.93805 A32 1.93552 -0.00001 -0.00010 0.00003 -0.00007 1.93546 A33 1.95140 -0.00000 -0.00001 -0.00000 -0.00001 1.95140 A34 1.85735 0.00001 0.00008 -0.00001 0.00007 1.85742 A35 1.89032 0.00000 0.00005 -0.00003 0.00002 1.89034 A36 1.88772 0.00000 0.00005 -0.00002 0.00003 1.88775 D1 -0.24510 0.00000 -0.00003 -0.00004 -0.00007 -0.24517 D2 2.89206 0.00000 -0.00007 -0.00005 -0.00012 2.89194 D3 1.88984 -0.00000 0.00005 -0.00013 -0.00008 1.88976 D4 -1.25618 -0.00000 0.00001 -0.00014 -0.00013 -1.25631 D5 -2.38612 -0.00000 0.00006 -0.00012 -0.00006 -2.38618 D6 0.75104 -0.00000 0.00002 -0.00013 -0.00011 0.75093 D7 0.76651 -0.00000 0.00006 0.00001 0.00007 0.76658 D8 -1.33057 -0.00000 0.00002 0.00006 0.00008 -1.33049 D9 2.90952 -0.00000 -0.00001 0.00008 0.00007 2.90960 D10 -1.36452 0.00000 0.00000 0.00008 0.00008 -1.36444 D11 2.82158 0.00000 -0.00004 0.00012 0.00009 2.82167 D12 0.77849 0.00000 -0.00007 0.00015 0.00008 0.77857 D13 2.90070 -0.00000 -0.00004 0.00007 0.00003 2.90072 D14 0.80361 -0.00000 -0.00008 0.00012 0.00004 0.80365 D15 -1.23948 -0.00000 -0.00011 0.00014 0.00003 -1.23945 D16 -0.02405 -0.00000 -0.00007 -0.00002 -0.00009 -0.02415 D17 3.11158 -0.00000 -0.00005 -0.00003 -0.00008 3.11150 D18 3.12206 -0.00000 -0.00003 -0.00001 -0.00004 3.12202 D19 -0.02550 -0.00000 -0.00001 -0.00002 -0.00002 -0.02552 D20 -0.24555 0.00000 0.00015 0.00010 0.00024 -0.24531 D21 1.89625 0.00000 0.00025 0.00004 0.00029 1.89655 D22 -2.39132 -0.00000 0.00022 0.00004 0.00026 -2.39106 D23 2.90165 0.00000 0.00012 0.00011 0.00023 2.90188 D24 -1.23974 0.00000 0.00023 0.00005 0.00028 -1.23946 D25 0.75587 -0.00000 0.00020 0.00005 0.00025 0.75612 D26 2.08626 -0.00000 -0.00012 -0.00012 -0.00024 2.08602 D27 -2.13563 -0.00000 -0.00012 -0.00009 -0.00022 -2.13584 D28 -0.02724 -0.00000 -0.00013 -0.00010 -0.00023 -0.02747 D29 -1.06098 -0.00000 -0.00010 -0.00013 -0.00023 -1.06121 D30 1.00032 -0.00000 -0.00010 -0.00010 -0.00020 1.00012 D31 3.10870 -0.00000 -0.00011 -0.00011 -0.00021 3.10849 D32 0.77208 -0.00000 -0.00012 -0.00012 -0.00024 0.77184 D33 -1.32764 -0.00000 -0.00018 -0.00004 -0.00022 -1.32787 D34 2.91655 -0.00000 -0.00022 -0.00000 -0.00022 2.91633 D35 -1.35706 0.00000 -0.00016 -0.00009 -0.00025 -1.35731 D36 2.82641 0.00000 -0.00023 -0.00000 -0.00023 2.82617 D37 0.78742 0.00000 -0.00026 0.00004 -0.00023 0.78719 D38 2.90812 -0.00000 -0.00021 -0.00010 -0.00031 2.90781 D39 0.80840 -0.00000 -0.00028 -0.00002 -0.00029 0.80811 D40 -1.23059 -0.00000 -0.00031 0.00002 -0.00029 -1.23088 D41 -1.04486 0.00000 0.00003 0.00004 0.00007 -1.04479 D42 1.05450 -0.00000 0.00006 -0.00002 0.00003 1.05454 D43 3.10037 0.00000 0.00005 -0.00000 0.00004 3.10041 D44 1.05714 -0.00000 0.00011 -0.00006 0.00005 1.05719 D45 -3.12668 -0.00000 0.00014 -0.00013 0.00001 -3.12667 D46 -1.08082 -0.00000 0.00013 -0.00011 0.00002 -1.08079 D47 3.10104 0.00000 0.00007 -0.00005 0.00002 3.10107 D48 -1.08278 -0.00000 0.00010 -0.00011 -0.00001 -1.08279 D49 0.96309 -0.00000 0.00009 -0.00009 -0.00000 0.96308 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-6.564622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5129 -DE/DX = 0.0 ! ! R8 R(3,13) 1.5045 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5326 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,12) 1.096 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R13 R(5,9) 1.096 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0959 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3294 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.465 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.449 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.8602 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.1419 -DE/DX = 0.0 ! ! A6 A(18,1,19) 105.3578 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5093 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.6467 -DE/DX = 0.0 ! ! A9 A(3,2,17) 118.8435 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6577 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.3391 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.0024 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2605 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.7635 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.0665 -DE/DX = 0.0 ! ! A16 A(5,4,11) 110.0676 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.072 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.2935 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.955 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.2865 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.0111 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0663 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.7228 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6908 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.6811 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.2966 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.2024 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0777 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6999 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7884 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0442 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.8974 -DE/DX = 0.0 ! ! A33 A(3,13,16) 111.8073 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4182 -DE/DX = 0.0 ! ! A35 A(14,13,16) 108.3076 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.1582 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 165.703 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 108.2801 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -71.9738 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -136.7146 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 43.0315 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.9179 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -76.2362 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 166.7034 -DE/DX = 0.0 ! ! D10 D(18,1,6,5) -78.1811 -DE/DX = 0.0 ! ! D11 D(18,1,6,7) 161.6648 -DE/DX = 0.0 ! ! D12 D(18,1,6,8) 44.6043 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 166.1976 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 46.0435 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -71.017 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.3782 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 178.2801 -DE/DX = 0.0 ! ! D18 D(17,2,3,4) 178.8808 -DE/DX = 0.0 ! ! D19 D(17,2,3,13) -1.4608 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -14.0689 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 108.6471 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -137.0127 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 166.2522 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -71.0317 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 43.3084 -DE/DX = 0.0 ! ! D26 D(2,3,13,14) 119.5338 -DE/DX = 0.0 ! ! D27 D(2,3,13,15) -122.3624 -DE/DX = 0.0 ! ! D28 D(2,3,13,16) -1.5608 -DE/DX = 0.0 ! ! D29 D(4,3,13,14) -60.7897 -DE/DX = 0.0 ! ! D30 D(4,3,13,15) 57.3141 -DE/DX = 0.0 ! ! D31 D(4,3,13,16) 178.1157 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 44.2369 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -76.0684 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 167.1061 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -77.7537 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) 161.9411 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 45.1156 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 166.6231 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 46.3179 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -70.5076 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -59.8662 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 60.4187 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 177.638 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 60.5697 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -179.1455 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -61.9262 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) 177.6766 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) -62.0385 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) 55.1808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003275 0.000164 0.003622 2 6 0 0.002864 -0.000709 1.510921 3 6 0 1.103273 -0.000026 2.267916 4 6 0 2.487164 -0.029237 1.657257 5 6 0 2.484835 -0.400197 0.170197 6 6 0 1.378482 0.345927 -0.578123 7 1 0 1.549286 1.424755 -0.487397 8 1 0 1.407050 0.110323 -1.645413 9 1 0 2.322431 -1.479149 0.066504 10 1 0 3.462344 -0.185985 -0.270406 11 1 0 2.957194 0.953491 1.799901 12 1 0 3.111797 -0.732782 2.219459 13 6 0 1.046177 0.037195 3.770830 14 1 0 1.520602 -0.849894 4.204618 15 1 0 1.592705 0.903012 4.161439 16 1 0 0.019071 0.090073 4.136395 17 1 0 -0.969566 0.002327 1.998542 18 1 0 -0.320519 -0.983493 -0.363125 19 1 0 -0.749212 0.707769 -0.360891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507299 0.000000 3 C 2.517345 1.335643 0.000000 4 C 2.984138 2.488770 1.512916 0.000000 5 C 2.519162 2.849089 2.543478 1.532633 0.000000 6 C 1.532702 2.525190 2.880168 2.523261 1.529935 7 H 2.158868 2.901145 3.133797 2.755585 2.153632 8 H 2.168418 3.456372 3.926653 3.477607 2.172254 9 H 2.751510 3.106850 2.918967 2.158675 1.096022 10 H 3.474896 3.895568 3.470285 2.165970 1.093408 11 H 3.586236 3.118024 2.136646 1.098649 2.170606 12 H 3.887166 3.271609 2.138563 1.095999 2.168679 13 C 3.909075 2.489403 1.504458 2.558915 3.902000 14 H 4.546784 3.206345 2.155748 2.845482 4.172352 15 H 4.541901 3.220179 2.154170 2.817814 4.292350 16 H 4.133781 2.627093 2.162134 3.500264 4.695858 17 H 2.219488 1.087843 2.090269 3.473680 3.929091 18 H 1.098603 2.140675 3.149090 3.588263 2.914562 19 H 1.095358 2.138046 3.292917 3.884614 3.459581 6 7 8 9 10 6 C 0.000000 7 H 1.096027 0.000000 8 H 1.093358 1.757545 0.000000 9 H 2.153483 3.055687 2.508984 0.000000 10 H 2.172580 2.510251 2.490518 1.756469 0.000000 11 H 2.918298 2.726908 3.870926 3.053740 2.416557 12 H 3.463302 3.797825 4.307461 2.411510 2.573187 13 C 4.372543 4.506766 5.428744 4.201209 4.713730 14 H 4.932018 5.214389 5.929398 4.261793 4.923105 15 H 4.776996 4.678224 5.863647 4.793296 4.931806 16 H 4.913262 5.049989 5.946108 4.932742 5.599306 17 H 3.502941 3.814159 4.351824 4.094482 4.982510 18 H 2.167991 3.051438 2.413543 2.723130 3.867126 19 H 2.169147 2.411051 2.580001 3.794768 4.306296 11 12 13 14 15 11 H 0.000000 12 H 1.744548 0.000000 13 C 2.894157 2.695627 0.000000 14 H 3.331465 2.546856 1.095526 0.000000 15 H 2.727864 2.958843 1.095859 1.754920 0.000000 16 H 3.851917 3.730508 1.091504 1.772791 1.771390 17 H 4.045196 4.152916 2.684295 3.434237 3.471972 18 H 4.378811 4.302719 4.472051 4.926646 5.262225 19 H 4.297307 4.862179 4.554581 5.331251 5.096486 16 17 18 19 16 H 0.000000 17 H 2.357015 0.000000 18 H 4.638270 2.640185 0.000000 19 H 4.604062 2.472474 1.744749 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194535 1.296355 -0.102945 2 6 0 -0.310717 1.218916 -0.089944 3 6 0 -1.009262 0.084423 0.004413 4 6 0 -0.327395 -1.264078 0.078686 5 6 0 1.155600 -1.214388 -0.305006 6 6 0 1.848994 -0.015312 0.344703 7 1 0 1.772825 -0.104639 1.434425 8 1 0 2.915100 -0.007328 0.102246 9 1 0 1.245156 -1.132765 -1.394310 10 1 0 1.647689 -2.147833 -0.018524 11 1 0 -0.440292 -1.661578 1.096664 12 1 0 -0.859839 -1.970616 -0.568245 13 6 0 -2.512896 0.066657 0.050883 14 1 0 -2.925878 -0.498247 -0.792033 15 1 0 -2.870026 -0.429048 0.960632 16 1 0 -2.931272 1.074489 0.026048 17 1 0 -0.848383 2.162073 -0.159029 18 1 0 1.538851 1.559763 -1.112396 19 1 0 1.522912 2.120295 0.539784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914712 2.2540311 1.6117105 ********************************************************************** 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 -- -10.16981 -10.16426 -10.16397 -10.16077 -10.16033 Alpha occ. eigenvalues -- -10.15975 -10.15617 -0.83656 -0.76570 -0.73945 Alpha occ. eigenvalues -- -0.67882 -0.61880 -0.58690 -0.50515 -0.47606 Alpha occ. eigenvalues -- -0.44573 -0.43011 -0.42839 -0.40819 -0.39331 Alpha occ. eigenvalues -- -0.37379 -0.36986 -0.36289 -0.32644 -0.31685 Alpha occ. eigenvalues -- -0.30451 -0.23652 Alpha virt. eigenvalues -- 0.00194 0.01304 0.02043 0.02595 0.03296 Alpha virt. eigenvalues -- 0.04292 0.04911 0.05308 0.06579 0.06712 Alpha virt. eigenvalues -- 0.07352 0.08050 0.09599 0.09999 0.10549 Alpha virt. eigenvalues -- 0.10930 0.11010 0.12278 0.13544 0.13762 Alpha virt. eigenvalues -- 0.14447 0.15756 0.17186 0.17448 0.17529 Alpha virt. eigenvalues -- 0.18076 0.18902 0.19442 0.19894 0.21087 Alpha virt. eigenvalues -- 0.21476 0.22103 0.22767 0.23229 0.23743 Alpha virt. eigenvalues -- 0.24569 0.25142 0.25455 0.26563 0.27307 Alpha virt. eigenvalues -- 0.27403 0.29091 0.29662 0.30070 0.30627 Alpha virt. eigenvalues -- 0.33323 0.35117 0.39564 0.42192 0.43306 Alpha virt. eigenvalues -- 0.43967 0.45110 0.47140 0.48190 0.49201 Alpha virt. eigenvalues -- 0.51330 0.51989 0.53137 0.54001 0.55007 Alpha virt. eigenvalues -- 0.56113 0.56624 0.58123 0.59292 0.59710 Alpha virt. eigenvalues -- 0.60912 0.62296 0.63089 0.64775 0.65052 Alpha virt. eigenvalues -- 0.66842 0.67313 0.67938 0.68534 0.69593 Alpha virt. eigenvalues -- 0.70986 0.72505 0.72905 0.73985 0.74558 Alpha virt. eigenvalues -- 0.75329 0.76650 0.78126 0.80697 0.82928 Alpha virt. eigenvalues -- 0.84764 0.87723 0.88208 0.92110 0.93001 Alpha virt. eigenvalues -- 0.93655 0.97364 0.99521 1.02890 1.04550 Alpha virt. eigenvalues -- 1.07598 1.10243 1.11391 1.12619 1.14908 Alpha virt. eigenvalues -- 1.16470 1.20210 1.20996 1.22527 1.25810 Alpha virt. eigenvalues -- 1.26813 1.27855 1.28296 1.28429 1.33144 Alpha virt. eigenvalues -- 1.34445 1.35368 1.37611 1.39374 1.40353 Alpha virt. eigenvalues -- 1.40704 1.42968 1.45427 1.47846 1.51144 Alpha virt. eigenvalues -- 1.57551 1.61119 1.67900 1.71766 1.72909 Alpha virt. eigenvalues -- 1.76230 1.78490 1.81295 1.83537 1.84986 Alpha virt. eigenvalues -- 1.88065 1.91743 1.93061 1.96358 1.96919 Alpha virt. eigenvalues -- 1.99622 2.05516 2.14634 2.16076 2.16996 Alpha virt. eigenvalues -- 2.20434 2.23726 2.24478 2.26893 2.29057 Alpha virt. eigenvalues -- 2.30334 2.34127 2.34838 2.35753 2.37020 Alpha virt. eigenvalues -- 2.38426 2.39583 2.41718 2.46713 2.49761 Alpha virt. eigenvalues -- 2.52011 2.54277 2.59529 2.63343 2.65614 Alpha virt. eigenvalues -- 2.71457 2.72913 2.73601 2.76045 2.78510 Alpha virt. eigenvalues -- 2.80133 2.83328 2.86128 2.86930 2.88499 Alpha virt. eigenvalues -- 2.90834 2.94877 2.97288 3.04304 3.05988 Alpha virt. eigenvalues -- 3.12179 3.17193 3.19738 3.21347 3.23978 Alpha virt. eigenvalues -- 3.27926 3.30288 3.31128 3.35246 3.37263 Alpha virt. eigenvalues -- 3.40550 3.42068 3.44903 3.47864 3.49174 Alpha virt. eigenvalues -- 3.50353 3.52505 3.53862 3.54484 3.57293 Alpha virt. eigenvalues -- 3.57406 3.60219 3.60983 3.61865 3.63732 Alpha virt. eigenvalues -- 3.65587 3.66538 3.67556 3.69814 3.75082 Alpha virt. eigenvalues -- 3.77243 3.79709 3.79908 3.81870 3.87475 Alpha virt. eigenvalues -- 3.90141 3.96101 4.03427 4.12314 4.14121 Alpha virt. eigenvalues -- 4.20966 4.22908 4.24260 4.28982 4.32071 Alpha virt. eigenvalues -- 4.33000 4.41509 4.46259 4.55636 4.57470 Alpha virt. eigenvalues -- 4.64634 4.94725 23.72600 23.88928 23.95875 Alpha virt. eigenvalues -- 23.97809 24.06772 24.16189 24.29997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268987 0.121121 0.061583 0.056913 -0.032724 0.179733 2 C 0.121121 5.323813 0.472877 -0.139081 -0.035793 0.065108 3 C 0.061583 0.472877 4.998719 0.337400 0.014679 -0.126037 4 C 0.056913 -0.139081 0.337400 5.549214 0.147774 -0.100044 5 C -0.032724 -0.035793 0.014679 0.147774 5.203812 0.216324 6 C 0.179733 0.065108 -0.126037 -0.100044 0.216324 5.193653 7 H -0.068750 0.015595 0.002746 -0.005935 -0.069913 0.459469 8 H -0.037623 0.014006 -0.004966 0.023179 -0.041831 0.407178 9 H -0.002172 0.000886 0.014401 -0.076297 0.459287 -0.064696 10 H 0.019782 -0.006493 0.004918 -0.019577 0.399626 -0.038405 11 H 0.008654 -0.025197 -0.057348 0.436548 -0.035524 -0.008122 12 H -0.009112 0.045364 -0.055663 0.378075 -0.028141 0.020366 13 C -0.072379 0.115260 0.014978 -0.134502 -0.041413 0.020538 14 H -0.002090 0.016440 -0.039000 -0.025088 0.001164 -0.003010 15 H 0.002402 -0.010184 -0.016960 -0.013803 -0.002876 0.003362 16 H 0.007293 -0.016712 -0.066911 0.016989 -0.000569 -0.000259 17 H -0.024213 0.399075 -0.055794 0.006244 -0.001328 0.012671 18 H 0.444933 -0.055315 -0.022419 0.003636 -0.009477 -0.043826 19 H 0.402814 -0.034059 -0.006878 -0.006362 0.014974 -0.023833 7 8 9 10 11 12 1 C -0.068750 -0.037623 -0.002172 0.019782 0.008654 -0.009112 2 C 0.015595 0.014006 0.000886 -0.006493 -0.025197 0.045364 3 C 0.002746 -0.004966 0.014401 0.004918 -0.057348 -0.055663 4 C -0.005935 0.023179 -0.076297 -0.019577 0.436548 0.378075 5 C -0.069913 -0.041831 0.459287 0.399626 -0.035524 -0.028141 6 C 0.459469 0.407178 -0.064696 -0.038405 -0.008122 0.020366 7 H 0.599766 -0.040240 0.008202 -0.005986 0.000616 0.000102 8 H -0.040240 0.604408 -0.005830 -0.005436 -0.000308 -0.000320 9 H 0.008202 -0.005830 0.599002 -0.039959 0.008163 -0.010078 10 H -0.005986 -0.005436 -0.039959 0.603787 -0.009506 -0.003091 11 H 0.000616 -0.000308 0.008163 -0.009506 0.600443 -0.045232 12 H 0.000102 -0.000320 -0.010078 -0.003091 -0.045232 0.608144 13 C 0.004946 -0.001614 0.006126 -0.002334 0.003092 -0.016797 14 H 0.000027 0.000003 -0.000006 -0.000043 -0.000864 0.004665 15 H -0.000073 -0.000007 0.000018 0.000025 0.004384 -0.001265 16 H -0.000001 -0.000003 -0.000008 0.000018 -0.000319 0.000169 17 H -0.000174 -0.000375 -0.000178 0.000106 -0.000418 -0.000295 18 H 0.008216 -0.009478 0.000589 -0.000325 -0.000480 0.000483 19 H -0.010356 -0.002457 0.000074 -0.000331 0.000435 -0.000029 13 14 15 16 17 18 1 C -0.072379 -0.002090 0.002402 0.007293 -0.024213 0.444933 2 C 0.115260 0.016440 -0.010184 -0.016712 0.399075 -0.055315 3 C 0.014978 -0.039000 -0.016960 -0.066911 -0.055794 -0.022419 4 C -0.134502 -0.025088 -0.013803 0.016989 0.006244 0.003636 5 C -0.041413 0.001164 -0.002876 -0.000569 -0.001328 -0.009477 6 C 0.020538 -0.003010 0.003362 -0.000259 0.012671 -0.043826 7 H 0.004946 0.000027 -0.000073 -0.000001 -0.000174 0.008216 8 H -0.001614 0.000003 -0.000007 -0.000003 -0.000375 -0.009478 9 H 0.006126 -0.000006 0.000018 -0.000008 -0.000178 0.000589 10 H -0.002334 -0.000043 0.000025 0.000018 0.000106 -0.000325 11 H 0.003092 -0.000864 0.004384 -0.000319 -0.000418 -0.000480 12 H -0.016797 0.004665 -0.001265 0.000169 -0.000295 0.000483 13 C 5.380767 0.408615 0.395510 0.428731 -0.015548 0.004596 14 H 0.408615 0.575590 -0.040431 -0.026337 0.000275 0.000179 15 H 0.395510 -0.040431 0.579553 -0.027092 0.000204 -0.000070 16 H 0.428731 -0.026337 -0.027092 0.562479 0.005896 -0.000033 17 H -0.015548 0.000275 0.000204 0.005896 0.599647 0.000765 18 H 0.004596 0.000179 -0.000070 -0.000033 0.000765 0.606763 19 H -0.000236 -0.000036 0.000099 -0.000070 -0.006097 -0.045488 19 1 C 0.402814 2 C -0.034059 3 C -0.006878 4 C -0.006362 5 C 0.014974 6 C -0.023833 7 H -0.010356 8 H -0.002457 9 H 0.000074 10 H -0.000331 11 H 0.000435 12 H -0.000029 13 C -0.000236 14 H -0.000036 15 H 0.000099 16 H -0.000070 17 H -0.006097 18 H -0.045488 19 H 0.606779 Mulliken charges: 1 1 C -0.325153 2 C -0.266711 3 C 0.529674 4 C -0.435283 5 C -0.158052 6 C -0.170170 7 H 0.101743 8 H 0.101713 9 H 0.102476 10 H 0.103224 11 H 0.120983 12 H 0.112656 13 C -0.498336 14 H 0.129947 15 H 0.127203 16 H 0.116739 17 H 0.079538 18 H 0.116751 19 H 0.111056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097346 2 C -0.187173 3 C 0.529674 4 C -0.201644 5 C 0.047648 6 C 0.033286 13 C -0.124446 Electronic spatial extent (au): = 826.6065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1363 Y= -0.3941 Z= 0.0394 Tot= 0.4188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6016 YY= -44.5706 ZZ= -46.2955 XY= 0.4738 XZ= -0.1045 YZ= -0.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5543 YY= 0.5853 ZZ= -1.1396 XY= 0.4738 XZ= -0.1045 YZ= -0.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4029 YYY= 1.6189 ZZZ= 0.4384 XYY= -0.5259 XXY= 0.0436 XXZ= -0.6589 XZZ= 0.9831 YZZ= -2.2397 YYZ= 0.3206 XYZ= -0.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.9157 YYYY= -362.1349 ZZZZ= -99.8110 XXXY= -0.7377 XXXZ= -1.7539 YYYX= -3.7902 YYYZ= 0.4223 ZZZX= -1.2742 ZZZY= -0.7433 XXYY= -176.1352 XXZZ= -133.7807 YYZZ= -78.6673 XXYZ= 0.0552 YYXZ= 2.7149 ZZXY= 4.2161 N-N= 3.062699452837D+02 E-N=-1.247146141555D+03 KE= 2.727030050029D+02 B after Tr= 0.000006 0.000500 -0.000051 Rot= 1.000000 -0.000033 -0.000029 0.000054 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 C,3,B12,2,A11,1,D10,0 H,13,B13,3,A12,2,D11,0 H,13,B14,3,A13,2,D12,0 H,13,B15,3,A14,2,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50729904 B2=1.33564277 B3=1.51291605 B4=1.53263284 B5=1.53270165 B6=1.0960269 B7=1.09335846 B8=1.0960222 B9=1.09340827 B10=1.09864896 B11=1.09599872 B12=1.50445771 B13=1.0955263 B14=1.09585944 B15=1.09150399 B16=1.08784341 B17=1.09860291 B18=1.09535832 A1=124.5093124 A2=121.65770504 A3=113.26047942 A4=112.32938812 A5=109.29656682 A6=110.20241578 A7=109.06631729 A8=110.72276941 A9=108.76353741 A10=109.06650028 A11=122.33908532 A12=111.04421427 A13=110.89739933 A14=111.80726764 A15=116.64669068 A16=109.46502434 A17=109.44895307 D1=-1.37823936 D2=-14.06894798 D3=-14.04309217 D4=-76.23619286 D5=166.70335281 D6=60.56966151 D7=177.67661882 D8=108.647148 D9=-137.01272847 D10=178.28013251 D11=119.53384849 D12=-122.36237528 D13=-1.56079176 D14=165.70299654 D15=108.28007837 D16=-136.71463085 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C7H12 1-methylcyclohexene\\0,1\C,0.0032747157,0.00016438 65,0.0036221335\C,0.0028641036,-0.0007089057,1.5109208685\C,1.10327256 94,-0.0000260657,2.2679164792\C,2.4871642208,-0.0292370145,1.657256520 8\C,2.4848345538,-0.400197105,0.1701968035\C,1.3784817781,0.3459273357 ,-0.5781233908\H,1.5492859229,1.4247552506,-0.4873972344\H,1.407049710 3,0.1103226409,-1.6454129616\H,2.3224311075,-1.479149156,0.0665037303\ H,3.4623439224,-0.1859853601,-0.2704055182\H,2.9571939854,0.9534909403 ,1.7999005448\H,3.1117974897,-0.7327815606,2.2194589249\C,1.0461770921 ,0.0371951355,3.7708295438\H,1.5206020036,-0.8498938489,4.2046175253\H ,1.5927047799,0.9030123857,4.1614391752\H,0.019071092,0.0900726961,4.1 363951046\H,-0.9695656412,0.0023267308,1.9985420912\H,-0.3205185498,-0 .9834934866,-0.3631250093\H,-0.7492120473,0.7077685671,-0.3608910171\\ Version=ES64L-G16RevC.01\State=1-A\HF=-274.0501401\RMSD=7.460e-09\RMSF =8.340e-06\Dipole=0.1583579,0.0034597,-0.0453898\Quadrupole=0.4098538, -0.8597849,0.4499311,0.0202083,0.3572605,0.0441869\PG=C01 [X(C7H12)]\\ @ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 38 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 15.1 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 19:27:25 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-13362/557343/Gau-31365.chk" ------------------------- C7H12 1-methylcyclohexene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0032747157,0.0001643865,0.0036221335 C,0,0.0028641036,-0.0007089057,1.5109208685 C,0,1.1032725694,-0.0000260657,2.2679164792 C,0,2.4871642208,-0.0292370145,1.6572565208 C,0,2.4848345538,-0.400197105,0.1701968035 C,0,1.3784817781,0.3459273357,-0.5781233908 H,0,1.5492859229,1.4247552506,-0.4873972344 H,0,1.4070497103,0.1103226409,-1.6454129616 H,0,2.3224311075,-1.479149156,0.0665037303 H,0,3.4623439224,-0.1859853601,-0.2704055182 H,0,2.9571939854,0.9534909403,1.7999005448 H,0,3.1117974897,-0.7327815606,2.2194589249 C,0,1.0461770921,0.0371951355,3.7708295438 H,0,1.5206020036,-0.8498938489,4.2046175253 H,0,1.5927047799,0.9030123857,4.1614391752 H,0,0.019071092,0.0900726961,4.1363951046 H,0,-0.9695656412,0.0023267308,1.9985420912 H,0,-0.3205185498,-0.9834934866,-0.3631250093 H,0,-0.7492120473,0.7077685671,-0.3608910171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5327 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3356 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5129 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.5045 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5326 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.096 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5299 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.096 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0959 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3294 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.465 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.449 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.8602 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.1419 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 105.3578 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5093 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 116.6467 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 118.8435 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6577 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 122.3391 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 116.0024 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.2605 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 108.7635 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 109.0665 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 110.0676 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 110.072 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 105.2935 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.955 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.2865 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 110.0111 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.0663 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.7228 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.6908 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.6811 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.2966 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 110.2024 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.0777 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.6999 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.7884 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0442 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 110.8974 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 111.8073 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4182 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 108.3076 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.1582 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.0431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 165.703 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 108.2801 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) -71.9738 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -136.7146 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 43.0315 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 43.9179 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -76.2362 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) 166.7034 calculate D2E/DX2 analytically ! ! D10 D(18,1,6,5) -78.1811 calculate D2E/DX2 analytically ! ! D11 D(18,1,6,7) 161.6648 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,8) 44.6043 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) 166.1976 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 46.0435 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) -71.017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.3782 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 178.2801 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,4) 178.8808 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,13) -1.4608 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -14.0689 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 108.6471 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -137.0127 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 166.2522 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,11) -71.0317 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,12) 43.3084 calculate D2E/DX2 analytically ! ! D26 D(2,3,13,14) 119.5338 calculate D2E/DX2 analytically ! ! D27 D(2,3,13,15) -122.3624 calculate D2E/DX2 analytically ! ! D28 D(2,3,13,16) -1.5608 calculate D2E/DX2 analytically ! ! D29 D(4,3,13,14) -60.7897 calculate D2E/DX2 analytically ! ! D30 D(4,3,13,15) 57.3141 calculate D2E/DX2 analytically ! ! D31 D(4,3,13,16) 178.1157 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 44.2369 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -76.0684 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,10) 167.1061 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,6) -77.7537 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,9) 161.9411 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 45.1156 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) 166.6231 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,9) 46.3179 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,10) -70.5076 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -59.8662 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 60.4187 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,8) 177.638 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) 60.5697 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,7) -179.1455 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,8) -61.9262 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,1) 177.6766 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,7) -62.0385 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,8) 55.1808 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 0.003275 0.000164 0.003622 2 6 0 0.002864 -0.000709 1.510921 3 6 0 1.103273 -0.000026 2.267916 4 6 0 2.487164 -0.029237 1.657257 5 6 0 2.484835 -0.400197 0.170197 6 6 0 1.378482 0.345927 -0.578123 7 1 0 1.549286 1.424755 -0.487397 8 1 0 1.407050 0.110323 -1.645413 9 1 0 2.322431 -1.479149 0.066504 10 1 0 3.462344 -0.185985 -0.270406 11 1 0 2.957194 0.953491 1.799901 12 1 0 3.111797 -0.732782 2.219459 13 6 0 1.046177 0.037195 3.770830 14 1 0 1.520602 -0.849894 4.204618 15 1 0 1.592705 0.903012 4.161439 16 1 0 0.019071 0.090073 4.136395 17 1 0 -0.969566 0.002327 1.998542 18 1 0 -0.320519 -0.983493 -0.363125 19 1 0 -0.749212 0.707769 -0.360891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507299 0.000000 3 C 2.517345 1.335643 0.000000 4 C 2.984138 2.488770 1.512916 0.000000 5 C 2.519162 2.849089 2.543478 1.532633 0.000000 6 C 1.532702 2.525190 2.880168 2.523261 1.529935 7 H 2.158868 2.901145 3.133797 2.755585 2.153632 8 H 2.168418 3.456372 3.926653 3.477607 2.172254 9 H 2.751510 3.106850 2.918967 2.158675 1.096022 10 H 3.474896 3.895568 3.470285 2.165970 1.093408 11 H 3.586236 3.118024 2.136646 1.098649 2.170606 12 H 3.887166 3.271609 2.138563 1.095999 2.168679 13 C 3.909075 2.489403 1.504458 2.558915 3.902000 14 H 4.546784 3.206345 2.155748 2.845482 4.172352 15 H 4.541901 3.220179 2.154170 2.817814 4.292350 16 H 4.133781 2.627093 2.162134 3.500264 4.695858 17 H 2.219488 1.087843 2.090269 3.473680 3.929091 18 H 1.098603 2.140675 3.149090 3.588263 2.914562 19 H 1.095358 2.138046 3.292917 3.884614 3.459581 6 7 8 9 10 6 C 0.000000 7 H 1.096027 0.000000 8 H 1.093358 1.757545 0.000000 9 H 2.153483 3.055687 2.508984 0.000000 10 H 2.172580 2.510251 2.490518 1.756469 0.000000 11 H 2.918298 2.726908 3.870926 3.053740 2.416557 12 H 3.463302 3.797825 4.307461 2.411510 2.573187 13 C 4.372543 4.506766 5.428744 4.201209 4.713730 14 H 4.932018 5.214389 5.929398 4.261793 4.923105 15 H 4.776996 4.678224 5.863647 4.793296 4.931806 16 H 4.913262 5.049989 5.946108 4.932742 5.599306 17 H 3.502941 3.814159 4.351824 4.094482 4.982510 18 H 2.167991 3.051438 2.413543 2.723130 3.867126 19 H 2.169147 2.411051 2.580001 3.794768 4.306296 11 12 13 14 15 11 H 0.000000 12 H 1.744548 0.000000 13 C 2.894157 2.695627 0.000000 14 H 3.331465 2.546856 1.095526 0.000000 15 H 2.727864 2.958843 1.095859 1.754920 0.000000 16 H 3.851917 3.730508 1.091504 1.772791 1.771390 17 H 4.045196 4.152916 2.684295 3.434237 3.471972 18 H 4.378811 4.302719 4.472051 4.926646 5.262225 19 H 4.297307 4.862179 4.554581 5.331251 5.096486 16 17 18 19 16 H 0.000000 17 H 2.357015 0.000000 18 H 4.638270 2.640185 0.000000 19 H 4.604062 2.472474 1.744749 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194535 1.296355 -0.102945 2 6 0 -0.310717 1.218916 -0.089944 3 6 0 -1.009262 0.084423 0.004413 4 6 0 -0.327395 -1.264078 0.078686 5 6 0 1.155600 -1.214388 -0.305006 6 6 0 1.848994 -0.015312 0.344703 7 1 0 1.772825 -0.104639 1.434425 8 1 0 2.915100 -0.007328 0.102246 9 1 0 1.245156 -1.132765 -1.394310 10 1 0 1.647689 -2.147833 -0.018524 11 1 0 -0.440292 -1.661578 1.096664 12 1 0 -0.859839 -1.970616 -0.568245 13 6 0 -2.512896 0.066657 0.050883 14 1 0 -2.925878 -0.498247 -0.792033 15 1 0 -2.870026 -0.429048 0.960632 16 1 0 -2.931272 1.074489 0.026048 17 1 0 -0.848383 2.162073 -0.159029 18 1 0 1.538851 1.559763 -1.112396 19 1 0 1.522912 2.120295 0.539784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914712 2.2540311 1.6117105 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 275 symmetry adapted cartesian basis functions of A symmetry. There are 261 symmetry adapted basis functions of A symmetry. 261 basis functions, 390 primitive gaussians, 275 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.2699452837 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.194535 1.296355 -0.102945 2 C 2 1.9255 1.100 -0.310717 1.218916 -0.089944 3 C 3 1.9255 1.100 -1.009262 0.084423 0.004413 4 C 4 1.9255 1.100 -0.327395 -1.264078 0.078686 5 C 5 1.9255 1.100 1.155600 -1.214388 -0.305006 6 C 6 1.9255 1.100 1.848994 -0.015312 0.344703 7 H 7 1.4430 1.100 1.772825 -0.104639 1.434425 8 H 8 1.4430 1.100 2.915100 -0.007328 0.102246 9 H 9 1.4430 1.100 1.245156 -1.132765 -1.394310 10 H 10 1.4430 1.100 1.647689 -2.147833 -0.018524 11 H 11 1.4430 1.100 -0.440292 -1.661578 1.096664 12 H 12 1.4430 1.100 -0.859839 -1.970616 -0.568245 13 C 13 1.9255 1.100 -2.512896 0.066657 0.050883 14 H 14 1.4430 1.100 -2.925878 -0.498247 -0.792033 15 H 15 1.4430 1.100 -2.870026 -0.429048 0.960632 16 H 16 1.4430 1.100 -2.931272 1.074489 0.026048 17 H 17 1.4430 1.100 -0.848383 2.162073 -0.159029 18 H 18 1.4430 1.100 1.538851 1.559763 -1.112396 19 H 19 1.4430 1.100 1.522912 2.120295 0.539784 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 261 RedAO= T EigKep= 6.97D-06 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Initial guess from the checkpoint file: "/scratch/webmo-13362/557343/Gau-31365.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= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1154 652. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1031 462. Error on total polarization charges = 0.01499 SCF Done: E(RB3LYP) = -274.050140141 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 0.11750221D+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= 6.99D+01 3.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.05D-14 1.67D-09 XBig12= 4.37D+00 4.36D-01. 57 vectors produced by pass 2 Test12= 1.05D-14 1.67D-09 XBig12= 5.33D-02 4.23D-02. 57 vectors produced by pass 3 Test12= 1.05D-14 1.67D-09 XBig12= 1.43D-04 2.10D-03. 57 vectors produced by pass 4 Test12= 1.05D-14 1.67D-09 XBig12= 2.14D-07 5.75D-05. 27 vectors produced by pass 5 Test12= 1.05D-14 1.67D-09 XBig12= 2.56D-10 2.10D-06. 8 vectors produced by pass 6 Test12= 1.05D-14 1.67D-09 XBig12= 2.35D-13 5.30D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.67D-09 XBig12= 2.22D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 322 with 60 vectors. Isotropic polarizability for W= 0.000000 109.54 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 -- -10.16981 -10.16426 -10.16397 -10.16077 -10.16033 Alpha occ. eigenvalues -- -10.15975 -10.15617 -0.83656 -0.76570 -0.73945 Alpha occ. eigenvalues -- -0.67882 -0.61880 -0.58690 -0.50515 -0.47606 Alpha occ. eigenvalues -- -0.44573 -0.43011 -0.42839 -0.40819 -0.39331 Alpha occ. eigenvalues -- -0.37379 -0.36986 -0.36289 -0.32644 -0.31685 Alpha occ. eigenvalues -- -0.30451 -0.23652 Alpha virt. eigenvalues -- 0.00194 0.01304 0.02043 0.02595 0.03296 Alpha virt. eigenvalues -- 0.04292 0.04911 0.05308 0.06579 0.06712 Alpha virt. eigenvalues -- 0.07352 0.08050 0.09599 0.09999 0.10549 Alpha virt. eigenvalues -- 0.10930 0.11010 0.12278 0.13544 0.13762 Alpha virt. eigenvalues -- 0.14447 0.15756 0.17186 0.17448 0.17529 Alpha virt. eigenvalues -- 0.18076 0.18902 0.19442 0.19894 0.21087 Alpha virt. eigenvalues -- 0.21476 0.22103 0.22767 0.23229 0.23743 Alpha virt. eigenvalues -- 0.24569 0.25142 0.25455 0.26563 0.27307 Alpha virt. eigenvalues -- 0.27403 0.29091 0.29662 0.30070 0.30627 Alpha virt. eigenvalues -- 0.33323 0.35117 0.39564 0.42192 0.43306 Alpha virt. eigenvalues -- 0.43967 0.45110 0.47140 0.48190 0.49201 Alpha virt. eigenvalues -- 0.51330 0.51989 0.53137 0.54001 0.55007 Alpha virt. eigenvalues -- 0.56113 0.56624 0.58123 0.59292 0.59710 Alpha virt. eigenvalues -- 0.60912 0.62296 0.63089 0.64775 0.65052 Alpha virt. eigenvalues -- 0.66842 0.67313 0.67938 0.68534 0.69593 Alpha virt. eigenvalues -- 0.70986 0.72505 0.72905 0.73985 0.74558 Alpha virt. eigenvalues -- 0.75329 0.76650 0.78126 0.80697 0.82928 Alpha virt. eigenvalues -- 0.84764 0.87723 0.88208 0.92110 0.93001 Alpha virt. eigenvalues -- 0.93655 0.97364 0.99521 1.02890 1.04550 Alpha virt. eigenvalues -- 1.07598 1.10243 1.11391 1.12619 1.14908 Alpha virt. eigenvalues -- 1.16470 1.20210 1.20996 1.22527 1.25810 Alpha virt. eigenvalues -- 1.26813 1.27855 1.28296 1.28429 1.33144 Alpha virt. eigenvalues -- 1.34445 1.35368 1.37611 1.39374 1.40353 Alpha virt. eigenvalues -- 1.40704 1.42968 1.45427 1.47846 1.51144 Alpha virt. eigenvalues -- 1.57551 1.61119 1.67900 1.71766 1.72909 Alpha virt. eigenvalues -- 1.76230 1.78490 1.81295 1.83537 1.84986 Alpha virt. eigenvalues -- 1.88065 1.91743 1.93061 1.96358 1.96919 Alpha virt. eigenvalues -- 1.99622 2.05516 2.14634 2.16076 2.16996 Alpha virt. eigenvalues -- 2.20434 2.23726 2.24478 2.26893 2.29057 Alpha virt. eigenvalues -- 2.30334 2.34127 2.34838 2.35753 2.37020 Alpha virt. eigenvalues -- 2.38426 2.39583 2.41718 2.46713 2.49761 Alpha virt. eigenvalues -- 2.52011 2.54277 2.59529 2.63343 2.65614 Alpha virt. eigenvalues -- 2.71457 2.72913 2.73601 2.76045 2.78510 Alpha virt. eigenvalues -- 2.80133 2.83328 2.86128 2.86930 2.88499 Alpha virt. eigenvalues -- 2.90834 2.94877 2.97288 3.04304 3.05988 Alpha virt. eigenvalues -- 3.12179 3.17193 3.19738 3.21347 3.23978 Alpha virt. eigenvalues -- 3.27926 3.30288 3.31128 3.35246 3.37263 Alpha virt. eigenvalues -- 3.40550 3.42068 3.44903 3.47864 3.49174 Alpha virt. eigenvalues -- 3.50353 3.52505 3.53862 3.54484 3.57293 Alpha virt. eigenvalues -- 3.57406 3.60219 3.60983 3.61865 3.63732 Alpha virt. eigenvalues -- 3.65587 3.66538 3.67556 3.69814 3.75082 Alpha virt. eigenvalues -- 3.77243 3.79709 3.79908 3.81870 3.87475 Alpha virt. eigenvalues -- 3.90141 3.96101 4.03427 4.12314 4.14121 Alpha virt. eigenvalues -- 4.20966 4.22908 4.24260 4.28982 4.32071 Alpha virt. eigenvalues -- 4.33000 4.41509 4.46259 4.55636 4.57470 Alpha virt. eigenvalues -- 4.64634 4.94725 23.72600 23.88928 23.95875 Alpha virt. eigenvalues -- 23.97809 24.06772 24.16189 24.29997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268987 0.121121 0.061583 0.056913 -0.032724 0.179733 2 C 0.121121 5.323813 0.472877 -0.139081 -0.035793 0.065108 3 C 0.061583 0.472877 4.998719 0.337400 0.014679 -0.126037 4 C 0.056913 -0.139081 0.337400 5.549214 0.147774 -0.100044 5 C -0.032724 -0.035793 0.014679 0.147774 5.203812 0.216324 6 C 0.179733 0.065108 -0.126037 -0.100044 0.216324 5.193654 7 H -0.068750 0.015595 0.002746 -0.005935 -0.069913 0.459469 8 H -0.037623 0.014006 -0.004966 0.023179 -0.041831 0.407178 9 H -0.002172 0.000886 0.014401 -0.076297 0.459287 -0.064696 10 H 0.019782 -0.006493 0.004918 -0.019577 0.399626 -0.038405 11 H 0.008654 -0.025197 -0.057348 0.436548 -0.035524 -0.008122 12 H -0.009112 0.045364 -0.055663 0.378075 -0.028141 0.020366 13 C -0.072379 0.115260 0.014978 -0.134502 -0.041413 0.020538 14 H -0.002090 0.016440 -0.039000 -0.025088 0.001164 -0.003010 15 H 0.002402 -0.010184 -0.016960 -0.013803 -0.002876 0.003362 16 H 0.007293 -0.016712 -0.066911 0.016989 -0.000569 -0.000259 17 H -0.024213 0.399075 -0.055794 0.006244 -0.001328 0.012671 18 H 0.444933 -0.055315 -0.022419 0.003636 -0.009477 -0.043826 19 H 0.402814 -0.034059 -0.006878 -0.006362 0.014974 -0.023833 7 8 9 10 11 12 1 C -0.068750 -0.037623 -0.002172 0.019782 0.008654 -0.009112 2 C 0.015595 0.014006 0.000886 -0.006493 -0.025197 0.045364 3 C 0.002746 -0.004966 0.014401 0.004918 -0.057348 -0.055663 4 C -0.005935 0.023179 -0.076297 -0.019577 0.436548 0.378075 5 C -0.069913 -0.041831 0.459287 0.399626 -0.035524 -0.028141 6 C 0.459469 0.407178 -0.064696 -0.038405 -0.008122 0.020366 7 H 0.599766 -0.040240 0.008202 -0.005986 0.000616 0.000102 8 H -0.040240 0.604408 -0.005830 -0.005436 -0.000308 -0.000320 9 H 0.008202 -0.005830 0.599002 -0.039959 0.008163 -0.010078 10 H -0.005986 -0.005436 -0.039959 0.603787 -0.009506 -0.003091 11 H 0.000616 -0.000308 0.008163 -0.009506 0.600443 -0.045232 12 H 0.000102 -0.000320 -0.010078 -0.003091 -0.045232 0.608144 13 C 0.004946 -0.001614 0.006126 -0.002334 0.003092 -0.016797 14 H 0.000027 0.000003 -0.000006 -0.000043 -0.000864 0.004665 15 H -0.000073 -0.000007 0.000018 0.000025 0.004384 -0.001265 16 H -0.000001 -0.000003 -0.000008 0.000018 -0.000319 0.000169 17 H -0.000174 -0.000375 -0.000178 0.000106 -0.000418 -0.000295 18 H 0.008216 -0.009478 0.000589 -0.000325 -0.000480 0.000483 19 H -0.010356 -0.002457 0.000074 -0.000331 0.000435 -0.000029 13 14 15 16 17 18 1 C -0.072379 -0.002090 0.002402 0.007293 -0.024213 0.444933 2 C 0.115260 0.016440 -0.010184 -0.016712 0.399075 -0.055315 3 C 0.014978 -0.039000 -0.016960 -0.066911 -0.055794 -0.022419 4 C -0.134502 -0.025088 -0.013803 0.016989 0.006244 0.003636 5 C -0.041413 0.001164 -0.002876 -0.000569 -0.001328 -0.009477 6 C 0.020538 -0.003010 0.003362 -0.000259 0.012671 -0.043826 7 H 0.004946 0.000027 -0.000073 -0.000001 -0.000174 0.008216 8 H -0.001614 0.000003 -0.000007 -0.000003 -0.000375 -0.009478 9 H 0.006126 -0.000006 0.000018 -0.000008 -0.000178 0.000589 10 H -0.002334 -0.000043 0.000025 0.000018 0.000106 -0.000325 11 H 0.003092 -0.000864 0.004384 -0.000319 -0.000418 -0.000480 12 H -0.016797 0.004665 -0.001265 0.000169 -0.000295 0.000483 13 C 5.380767 0.408615 0.395510 0.428731 -0.015548 0.004596 14 H 0.408615 0.575590 -0.040431 -0.026337 0.000275 0.000179 15 H 0.395510 -0.040431 0.579553 -0.027092 0.000204 -0.000070 16 H 0.428731 -0.026337 -0.027092 0.562479 0.005896 -0.000033 17 H -0.015548 0.000275 0.000204 0.005896 0.599647 0.000765 18 H 0.004596 0.000179 -0.000070 -0.000033 0.000765 0.606763 19 H -0.000236 -0.000036 0.000099 -0.000070 -0.006097 -0.045488 19 1 C 0.402814 2 C -0.034059 3 C -0.006878 4 C -0.006362 5 C 0.014974 6 C -0.023833 7 H -0.010356 8 H -0.002457 9 H 0.000074 10 H -0.000331 11 H 0.000435 12 H -0.000029 13 C -0.000236 14 H -0.000036 15 H 0.000099 16 H -0.000070 17 H -0.006097 18 H -0.045488 19 H 0.606779 Mulliken charges: 1 1 C -0.325153 2 C -0.266711 3 C 0.529674 4 C -0.435283 5 C -0.158052 6 C -0.170170 7 H 0.101743 8 H 0.101713 9 H 0.102477 10 H 0.103224 11 H 0.120983 12 H 0.112656 13 C -0.498336 14 H 0.129947 15 H 0.127203 16 H 0.116739 17 H 0.079538 18 H 0.116751 19 H 0.111056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097345 2 C -0.187173 3 C 0.529674 4 C -0.201644 5 C 0.047648 6 C 0.033286 13 C -0.124446 APT charges: 1 1 C 0.133886 2 C -0.086016 3 C 0.087963 4 C 0.123680 5 C 0.132794 6 C 0.128749 7 H -0.059119 8 H -0.060591 9 H -0.061200 10 H -0.062203 11 H -0.064167 12 H -0.055017 13 C 0.089659 14 H -0.040737 15 H -0.036887 16 H -0.030724 17 H -0.011680 18 H -0.069321 19 H -0.059067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005498 2 C -0.097696 3 C 0.087963 4 C 0.004495 5 C 0.009391 6 C 0.009038 13 C -0.018689 Electronic spatial extent (au): = 826.6065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1363 Y= -0.3941 Z= 0.0394 Tot= 0.4188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6016 YY= -44.5706 ZZ= -46.2955 XY= 0.4738 XZ= -0.1045 YZ= -0.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5543 YY= 0.5853 ZZ= -1.1396 XY= 0.4738 XZ= -0.1045 YZ= -0.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4030 YYY= 1.6189 ZZZ= 0.4384 XYY= -0.5259 XXY= 0.0436 XXZ= -0.6589 XZZ= 0.9831 YZZ= -2.2397 YYZ= 0.3206 XYZ= -0.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.9157 YYYY= -362.1348 ZZZZ= -99.8110 XXXY= -0.7377 XXXZ= -1.7539 YYYX= -3.7902 YYYZ= 0.4223 ZZZX= -1.2742 ZZZY= -0.7433 XXYY= -176.1352 XXZZ= -133.7807 YYZZ= -78.6673 XXYZ= 0.0552 YYXZ= 2.7149 ZZXY= 4.2161 N-N= 3.062699452837D+02 E-N=-1.247146142243D+03 KE= 2.727030048586D+02 Exact polarizability: 118.989 10.581 118.762 -1.331 -2.220 90.859 Approx polarizability: 119.193 14.297 128.608 -1.847 -2.991 102.086 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0004 3.1579 8.5454 15.3026 Low frequencies --- 127.3934 185.1831 252.3813 Diagonal vibrational polarizability: 1.3566897 2.1085086 6.8574007 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 -- 127.3928 185.1831 252.3811 Red. masses -- 2.0948 1.1235 1.7897 Frc consts -- 0.0200 0.0227 0.0672 IR Inten -- 0.1943 1.4632 2.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.09 0.00 0.01 0.06 -0.02 0.00 -0.05 2 6 -0.00 -0.00 0.05 0.00 -0.01 -0.05 -0.02 0.02 0.19 3 6 -0.01 -0.00 0.05 -0.00 -0.01 -0.03 -0.01 0.00 0.05 4 6 0.01 0.02 0.19 0.01 -0.00 -0.00 -0.02 -0.01 -0.06 5 6 -0.05 0.01 -0.06 -0.00 0.02 -0.04 0.03 -0.05 0.08 6 6 0.06 -0.03 -0.12 -0.01 -0.01 0.02 0.05 0.03 -0.08 7 1 0.26 -0.10 -0.12 -0.03 -0.06 0.01 0.21 0.10 -0.06 8 1 0.02 -0.01 -0.32 -0.00 -0.00 0.04 0.02 0.03 -0.23 9 1 -0.25 0.04 -0.07 -0.03 0.08 -0.04 0.13 -0.23 0.08 10 1 -0.01 -0.01 -0.17 0.01 0.00 -0.10 -0.01 -0.01 0.27 11 1 0.20 0.19 0.28 0.04 0.01 0.01 -0.15 -0.13 -0.12 12 1 -0.07 -0.11 0.40 0.00 -0.02 0.02 0.03 0.08 -0.20 13 6 -0.01 -0.01 -0.15 0.00 0.01 0.03 -0.02 0.01 -0.07 14 1 0.12 -0.02 -0.22 -0.04 -0.45 0.36 0.08 -0.23 0.04 15 1 -0.14 -0.02 -0.21 0.05 0.49 0.32 -0.13 0.29 0.03 16 1 -0.02 -0.02 -0.22 -0.00 -0.01 -0.48 -0.01 0.01 -0.42 17 1 -0.00 -0.01 -0.06 0.00 -0.01 -0.10 -0.02 0.02 0.30 18 1 -0.02 0.20 0.13 0.07 0.08 0.10 -0.22 -0.09 -0.14 19 1 -0.02 -0.07 0.21 -0.06 -0.03 0.14 0.12 0.05 -0.19 4 5 6 A A A Frequencies -- 302.0076 335.1873 431.9911 Red. masses -- 1.7160 2.4243 2.9868 Frc consts -- 0.0922 0.1605 0.3284 IR Inten -- 3.5584 1.0797 0.7797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 -0.06 0.00 -0.01 0.03 -0.14 0.00 2 6 -0.02 -0.01 -0.08 -0.03 -0.14 -0.00 -0.03 -0.04 0.04 3 6 -0.02 -0.01 -0.10 -0.01 -0.14 0.04 -0.15 0.01 -0.16 4 6 -0.02 -0.01 -0.04 0.05 -0.13 0.02 0.04 0.11 -0.00 5 6 0.02 -0.07 0.09 0.06 0.04 -0.02 0.08 0.09 0.00 6 6 0.07 0.01 -0.09 0.01 0.06 0.01 0.19 -0.04 0.08 7 1 0.34 0.01 -0.07 -0.01 0.06 0.01 0.32 -0.06 0.08 8 1 0.01 0.04 -0.33 0.01 0.11 0.03 0.16 0.02 -0.08 9 1 0.12 -0.30 0.08 0.01 0.14 -0.02 0.06 0.25 0.01 10 1 -0.02 -0.02 0.32 0.16 0.07 -0.12 -0.03 -0.01 -0.16 11 1 -0.14 0.01 -0.05 0.12 -0.19 0.00 0.11 0.31 0.09 12 1 0.04 -0.02 -0.08 0.12 -0.16 -0.01 0.14 -0.12 0.17 13 6 -0.02 0.03 0.05 -0.03 0.22 -0.02 -0.19 -0.00 0.02 14 1 -0.17 0.13 0.06 -0.18 0.41 -0.06 -0.34 0.02 0.08 15 1 0.10 -0.04 0.06 -0.26 0.33 -0.05 -0.03 -0.01 0.07 16 1 0.02 0.05 0.22 0.33 0.37 -0.01 -0.19 0.00 0.11 17 1 -0.03 -0.02 -0.07 -0.09 -0.18 -0.03 0.10 0.04 0.16 18 1 0.08 0.35 0.22 -0.09 0.01 -0.02 -0.06 -0.35 -0.08 19 1 -0.18 -0.09 0.35 -0.14 0.05 -0.03 0.06 0.01 -0.21 7 8 9 A A A Frequencies -- 444.2016 506.0181 625.0150 Red. masses -- 2.0301 3.3236 2.2022 Frc consts -- 0.2360 0.5014 0.5069 IR Inten -- 5.9238 1.1285 1.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.00 -0.10 -0.10 0.02 -0.17 -0.11 0.04 2 6 0.04 -0.06 -0.11 -0.11 0.09 -0.09 -0.10 0.06 -0.03 3 6 -0.04 0.01 0.18 -0.05 0.10 0.20 0.06 0.01 -0.03 4 6 -0.07 0.00 -0.02 0.15 0.11 -0.02 0.01 0.03 0.00 5 6 -0.05 0.10 0.04 0.19 -0.12 -0.07 -0.03 0.01 0.04 6 6 0.11 0.02 0.02 -0.00 -0.09 -0.01 0.01 -0.05 0.05 7 1 0.29 0.05 0.03 -0.15 -0.19 -0.03 0.43 -0.09 0.08 8 1 0.07 -0.04 -0.17 0.03 0.13 0.16 -0.08 0.11 -0.37 9 1 -0.10 0.24 0.04 0.34 -0.31 -0.07 -0.12 0.27 0.05 10 1 -0.05 0.04 -0.13 0.05 -0.13 0.17 -0.02 -0.06 -0.23 11 1 -0.22 -0.40 -0.20 0.26 -0.04 -0.07 -0.12 -0.05 -0.04 12 1 0.01 0.25 -0.37 0.03 0.21 -0.03 0.02 0.13 -0.11 13 6 -0.06 -0.04 -0.00 -0.09 0.04 0.01 0.19 0.02 -0.01 14 1 0.13 -0.06 -0.08 0.09 0.05 -0.09 0.12 0.04 0.01 15 1 -0.19 -0.07 -0.07 -0.29 0.04 -0.07 0.23 0.03 0.01 16 1 -0.12 -0.07 -0.07 -0.08 0.04 -0.09 0.22 0.04 0.03 17 1 0.08 -0.05 -0.35 -0.03 0.12 -0.31 -0.12 0.04 -0.16 18 1 0.13 0.01 0.03 -0.00 -0.00 0.08 -0.19 -0.33 -0.03 19 1 -0.06 0.02 0.02 -0.10 -0.17 0.12 -0.07 0.01 -0.16 10 11 12 A A A Frequencies -- 764.5391 812.1424 832.8558 Red. masses -- 2.5886 1.2561 1.5683 Frc consts -- 0.8915 0.4881 0.6410 IR Inten -- 3.4843 14.7115 3.4464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 -0.02 -0.01 -0.01 -0.09 0.02 0.09 0.03 2 6 0.04 -0.18 -0.01 -0.04 0.04 -0.06 -0.02 0.02 -0.08 3 6 -0.01 -0.06 0.05 0.00 0.02 0.01 0.00 -0.01 0.06 4 6 -0.01 0.21 -0.07 0.01 -0.02 0.01 -0.05 -0.05 -0.10 5 6 -0.07 0.13 0.00 0.02 -0.03 0.05 -0.03 -0.04 -0.06 6 6 -0.01 0.02 -0.03 0.03 -0.03 0.01 0.03 0.01 0.10 7 1 -0.15 0.03 -0.04 -0.01 0.13 0.03 0.34 -0.09 0.11 8 1 0.01 -0.03 0.08 0.04 -0.04 0.05 -0.04 -0.02 -0.22 9 1 0.18 -0.19 -0.00 -0.13 0.25 0.06 0.25 -0.09 -0.03 10 1 -0.31 0.12 0.38 0.05 -0.12 -0.27 -0.10 -0.02 0.12 11 1 0.14 0.32 -0.00 -0.12 0.03 0.01 0.29 0.24 0.06 12 1 -0.01 0.06 0.10 0.07 -0.03 -0.03 -0.25 -0.24 0.29 13 6 0.11 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.03 14 1 0.22 0.02 -0.06 0.14 0.01 -0.06 0.18 0.00 -0.06 15 1 -0.05 0.01 -0.04 -0.14 -0.00 -0.05 -0.17 -0.01 -0.05 16 1 0.21 0.02 -0.09 -0.00 -0.00 -0.09 0.00 -0.00 -0.09 17 1 0.08 -0.14 0.31 -0.05 0.09 0.70 -0.11 -0.00 0.26 18 1 0.02 0.11 0.06 0.18 0.27 0.06 0.11 -0.22 -0.02 19 1 -0.27 -0.16 0.15 -0.18 -0.16 0.20 -0.01 0.26 -0.19 13 14 15 A A A Frequencies -- 861.9968 896.1025 936.5901 Red. masses -- 2.2129 2.2441 1.3694 Frc consts -- 0.9688 1.0617 0.7078 IR Inten -- 2.7363 4.3420 10.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.03 0.09 0.12 -0.03 0.01 0.01 0.09 2 6 -0.07 -0.04 0.04 -0.11 0.04 0.01 -0.02 0.00 -0.09 3 6 -0.02 -0.03 -0.01 0.03 -0.09 -0.00 -0.00 -0.01 -0.02 4 6 -0.10 0.07 0.02 0.14 0.09 -0.02 -0.00 0.00 0.10 5 6 0.01 -0.11 -0.06 -0.09 0.04 0.06 0.00 0.03 -0.05 6 6 0.22 0.00 0.05 -0.02 -0.13 0.00 0.03 0.01 -0.04 7 1 -0.22 0.02 0.02 0.03 -0.12 0.01 -0.13 -0.34 -0.08 8 1 0.31 0.04 0.47 -0.03 -0.43 -0.07 0.06 0.10 0.13 9 1 -0.10 -0.09 -0.07 -0.06 0.02 0.06 -0.17 -0.31 -0.09 10 1 -0.22 -0.26 -0.16 -0.24 -0.04 0.06 0.06 0.14 0.18 11 1 -0.19 0.06 0.00 0.10 -0.04 -0.07 -0.22 -0.21 -0.02 12 1 -0.20 0.15 0.01 0.26 0.10 -0.12 0.12 0.15 -0.17 13 6 0.07 -0.01 -0.01 -0.03 -0.06 -0.00 0.00 -0.00 -0.00 14 1 -0.01 0.01 0.01 -0.27 0.15 -0.02 -0.02 0.01 -0.00 15 1 0.10 0.02 0.02 -0.22 0.15 0.03 -0.00 0.01 -0.00 16 1 0.15 0.02 0.03 0.38 0.11 -0.00 0.03 0.01 -0.01 17 1 -0.17 -0.12 -0.21 -0.32 -0.08 -0.09 -0.04 0.04 0.50 18 1 -0.18 0.18 -0.06 0.08 0.04 -0.05 0.03 -0.34 -0.00 19 1 -0.15 0.19 -0.06 0.22 0.07 -0.04 0.06 0.20 -0.19 16 17 18 A A A Frequencies -- 971.6824 1014.6284 1048.0434 Red. masses -- 2.5898 1.5371 1.3550 Frc consts -- 1.4407 0.9323 0.8769 IR Inten -- 4.5444 0.3918 3.6231 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.03 0.07 -0.07 0.02 -0.01 0.02 0.04 2 6 -0.17 0.11 0.02 -0.04 0.06 0.00 0.01 -0.01 0.01 3 6 -0.07 0.02 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.08 4 6 -0.07 -0.16 -0.01 -0.09 0.01 -0.01 0.01 0.00 -0.03 5 6 -0.00 0.18 0.01 0.06 -0.00 -0.01 0.01 -0.00 0.04 6 6 0.11 -0.05 -0.04 -0.02 0.07 -0.02 0.00 -0.02 -0.04 7 1 -0.20 -0.08 -0.06 -0.01 0.10 -0.02 -0.11 -0.10 -0.05 8 1 0.18 -0.28 0.24 -0.01 0.25 -0.00 0.03 -0.02 0.08 9 1 0.19 -0.11 0.01 0.01 0.04 -0.01 -0.19 0.01 0.02 10 1 0.03 0.28 0.32 0.19 0.06 -0.04 0.07 0.00 -0.07 11 1 0.16 -0.07 0.04 -0.20 0.17 0.04 -0.19 0.20 0.02 12 1 0.05 -0.34 0.09 -0.26 0.05 0.09 0.19 -0.15 -0.01 13 6 0.09 0.04 -0.00 0.01 -0.11 0.03 0.00 0.02 0.13 14 1 0.19 -0.06 0.01 -0.18 0.18 -0.08 0.54 0.04 -0.16 15 1 0.18 -0.06 -0.02 -0.35 0.17 0.03 -0.48 -0.10 -0.14 16 1 -0.07 -0.03 0.01 0.53 0.11 -0.06 -0.09 -0.03 -0.26 17 1 -0.17 0.10 -0.18 -0.02 0.07 -0.08 0.01 -0.03 -0.24 18 1 0.08 0.10 0.03 0.19 -0.09 0.05 -0.13 -0.07 -0.02 19 1 0.11 -0.22 0.13 0.24 -0.20 0.09 0.05 0.09 -0.08 19 20 21 A A A Frequencies -- 1058.0123 1096.2724 1106.1996 Red. masses -- 2.0685 1.5095 1.9283 Frc consts -- 1.3642 1.0689 1.3902 IR Inten -- 2.4019 10.5153 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.02 0.10 -0.03 0.01 0.01 0.00 0.13 2 6 -0.04 -0.09 0.01 -0.09 -0.03 0.01 -0.01 -0.02 -0.10 3 6 -0.05 -0.03 0.01 -0.04 -0.04 -0.01 -0.02 0.01 0.11 4 6 -0.10 0.08 0.04 0.04 0.04 0.00 0.01 0.01 -0.11 5 6 0.18 0.02 0.01 -0.03 -0.06 -0.02 0.00 -0.03 0.11 6 6 -0.09 -0.10 -0.02 -0.03 0.09 0.01 0.01 0.01 -0.12 7 1 0.08 -0.21 -0.02 0.06 0.18 0.02 -0.26 0.21 -0.11 8 1 -0.12 -0.23 -0.17 -0.04 0.40 -0.04 0.08 -0.06 0.19 9 1 0.24 0.22 0.03 -0.13 -0.06 -0.03 -0.15 0.22 0.11 10 1 0.44 0.14 -0.07 -0.24 -0.18 -0.07 0.05 -0.10 -0.21 11 1 -0.26 0.13 0.04 0.04 -0.04 -0.03 0.06 0.29 0.01 12 1 -0.20 0.16 0.03 0.15 -0.00 -0.05 0.04 -0.22 0.11 13 6 0.04 0.05 -0.01 0.02 0.08 0.00 0.01 0.00 -0.06 14 1 0.12 -0.09 0.04 0.21 -0.10 0.03 -0.17 -0.05 0.07 15 1 0.21 -0.08 -0.01 0.16 -0.11 -0.04 0.22 0.04 0.05 16 1 -0.15 -0.03 0.03 -0.25 -0.04 -0.00 -0.00 0.00 0.13 17 1 -0.30 -0.24 0.03 -0.33 -0.17 -0.03 0.00 0.00 0.14 18 1 0.09 -0.02 -0.03 0.34 -0.15 0.06 -0.40 -0.13 -0.05 19 1 0.14 0.04 -0.01 0.35 -0.21 0.10 0.37 0.03 -0.10 22 23 24 A A A Frequencies -- 1165.7255 1166.7931 1196.5908 Red. masses -- 1.3346 2.1423 1.4372 Frc consts -- 1.0686 1.7184 1.2124 IR Inten -- 5.0589 5.8987 0.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.06 -0.07 -0.02 0.01 -0.04 0.07 -0.03 2 6 -0.02 -0.02 -0.04 0.04 0.04 -0.04 0.07 0.00 -0.01 3 6 -0.08 0.01 -0.07 0.25 -0.07 -0.03 -0.06 0.02 0.02 4 6 -0.00 0.00 0.08 -0.05 0.00 0.02 -0.08 -0.02 0.03 5 6 0.00 -0.02 -0.03 0.00 0.07 -0.00 0.06 0.05 0.00 6 6 -0.02 0.01 -0.01 0.04 -0.05 -0.01 -0.03 -0.08 0.00 7 1 0.01 0.42 0.03 -0.05 0.09 -0.00 0.04 -0.20 -0.01 8 1 -0.02 -0.21 -0.04 0.06 0.16 0.08 -0.04 0.51 -0.02 9 1 0.37 0.14 0.01 0.25 0.08 0.02 0.18 0.06 0.01 10 1 -0.10 -0.07 -0.01 -0.23 -0.02 0.08 -0.45 -0.23 -0.02 11 1 0.26 -0.37 -0.05 0.00 -0.03 0.02 -0.00 -0.07 0.02 12 1 -0.13 0.20 -0.05 -0.29 0.17 0.04 0.39 -0.30 -0.04 13 6 0.04 -0.01 0.04 -0.11 0.03 0.02 0.03 -0.03 -0.00 14 1 0.16 0.05 -0.06 -0.05 -0.02 0.02 -0.03 0.03 -0.02 15 1 -0.10 -0.03 -0.03 -0.15 -0.05 -0.04 -0.00 0.04 0.02 16 1 0.10 0.01 -0.10 -0.35 -0.06 -0.02 0.17 0.03 0.01 17 1 0.13 0.08 0.11 -0.39 -0.21 0.09 0.10 0.03 0.02 18 1 -0.37 0.08 -0.06 -0.24 0.06 -0.03 -0.05 0.08 -0.04 19 1 0.23 -0.02 -0.02 0.35 -0.23 0.06 0.24 -0.07 0.02 25 26 27 A A A Frequencies -- 1266.5879 1293.9436 1339.0078 Red. masses -- 1.2739 1.1740 1.2892 Frc consts -- 1.2041 1.1581 1.3619 IR Inten -- 1.1502 3.8619 2.4666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 0.02 -0.04 0.01 0.02 -0.02 2 6 0.01 0.01 0.03 0.01 -0.03 -0.01 -0.07 -0.00 -0.00 3 6 0.00 0.00 -0.04 -0.05 0.02 -0.02 0.01 -0.10 0.01 4 6 -0.03 0.00 -0.01 0.02 0.00 -0.04 0.05 -0.03 -0.00 5 6 0.01 -0.00 0.10 -0.03 -0.00 0.05 0.04 0.03 0.02 6 6 0.01 -0.01 -0.10 0.02 -0.02 0.05 -0.02 0.05 -0.00 7 1 -0.18 -0.16 -0.13 0.09 -0.37 0.03 0.00 -0.37 -0.04 8 1 0.05 0.13 0.09 0.02 0.30 0.06 -0.02 -0.09 -0.02 9 1 0.12 0.26 0.12 -0.36 -0.08 0.02 0.03 0.06 0.02 10 1 -0.12 -0.12 -0.10 0.28 0.16 0.05 -0.33 -0.18 -0.03 11 1 0.44 -0.25 -0.06 0.38 -0.14 -0.06 -0.23 0.12 0.03 12 1 -0.25 0.12 0.05 -0.30 0.17 0.04 -0.31 0.18 0.06 13 6 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.04 -0.00 14 1 0.01 0.02 -0.01 0.04 0.02 -0.02 0.03 -0.08 0.06 15 1 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.03 -0.08 -0.05 16 1 0.01 0.00 -0.04 0.05 0.01 -0.04 -0.09 -0.01 0.01 17 1 -0.02 -0.01 -0.02 -0.00 -0.03 0.05 0.55 0.35 -0.02 18 1 0.44 -0.28 0.09 -0.21 0.21 -0.07 -0.02 0.06 -0.02 19 1 -0.27 0.18 -0.07 0.29 -0.18 0.06 0.14 -0.05 0.01 28 29 30 A A A Frequencies -- 1365.3568 1369.9343 1378.6620 Red. masses -- 1.3805 1.7055 1.5012 Frc consts -- 1.5163 1.8859 1.6811 IR Inten -- 2.5495 4.9159 0.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 0.00 -0.09 0.06 -0.01 -0.09 -0.01 -0.02 2 6 -0.03 0.01 -0.00 0.03 -0.04 0.01 0.05 -0.01 -0.00 3 6 0.02 0.01 0.00 -0.06 0.03 0.01 -0.01 0.04 -0.00 4 6 0.02 0.00 0.01 0.12 -0.05 0.01 -0.02 0.02 0.02 5 6 -0.08 -0.05 0.01 -0.14 -0.02 -0.02 -0.02 -0.06 -0.00 6 6 -0.02 0.03 -0.01 0.06 -0.06 -0.02 0.03 0.16 0.01 7 1 -0.02 -0.41 -0.05 -0.10 0.14 -0.01 -0.06 -0.52 -0.05 8 1 -0.01 0.32 0.01 0.08 0.28 0.07 0.03 -0.53 -0.02 9 1 0.42 0.32 0.08 0.48 0.18 0.05 0.21 0.14 0.03 10 1 0.08 0.05 0.03 0.23 0.20 0.07 -0.01 -0.07 -0.07 11 1 -0.12 0.03 0.01 -0.38 0.20 0.05 0.02 -0.09 -0.02 12 1 0.11 -0.04 -0.00 -0.15 0.16 0.00 0.19 -0.13 -0.00 13 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 14 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.04 0.04 -0.06 15 1 -0.04 0.02 -0.01 0.07 0.00 0.03 0.04 0.04 0.05 16 1 -0.06 -0.02 0.02 0.08 0.03 0.01 0.08 0.02 -0.01 17 1 -0.15 -0.05 0.01 0.08 -0.01 -0.01 -0.19 -0.15 0.02 18 1 -0.36 0.27 -0.08 0.29 -0.15 0.06 0.10 -0.02 0.04 19 1 -0.30 0.16 -0.07 0.27 -0.10 0.02 0.32 -0.24 0.07 31 32 33 A A A Frequencies -- 1394.5741 1408.0549 1467.7434 Red. masses -- 1.6657 1.2782 1.0820 Frc consts -- 1.9087 1.4931 1.3734 IR Inten -- 0.4612 3.1553 4.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.01 2 6 -0.05 0.02 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 3 6 0.07 -0.13 0.01 0.04 -0.02 0.00 -0.01 -0.00 -0.01 4 6 -0.10 0.12 0.01 -0.00 0.00 -0.00 0.04 0.05 -0.02 5 6 -0.06 -0.07 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.01 6 6 0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 7 1 0.04 0.05 0.02 0.01 0.01 0.00 -0.17 0.04 -0.00 8 1 0.04 0.07 0.07 -0.01 0.04 -0.00 -0.03 0.02 -0.16 9 1 0.11 0.12 0.01 -0.01 0.00 -0.00 -0.12 0.11 -0.01 10 1 0.44 0.22 0.05 -0.02 -0.00 0.01 -0.04 0.02 0.15 11 1 0.22 -0.17 -0.07 -0.01 -0.02 -0.01 -0.28 -0.42 -0.21 12 1 0.39 -0.23 -0.01 -0.01 -0.02 0.02 -0.16 -0.27 0.46 13 6 -0.01 0.04 -0.00 -0.15 -0.00 0.00 0.01 -0.00 -0.02 14 1 -0.01 -0.12 0.09 0.53 -0.07 -0.25 0.14 -0.14 0.02 15 1 -0.01 -0.12 -0.08 0.55 -0.05 0.23 -0.14 0.17 0.02 16 1 -0.06 0.01 0.02 0.45 0.23 -0.02 -0.01 -0.00 0.31 17 1 0.44 0.29 -0.03 0.01 0.02 -0.00 -0.04 -0.02 0.01 18 1 0.13 -0.00 0.03 -0.06 0.03 -0.01 0.08 0.18 0.08 19 1 0.14 -0.03 -0.02 -0.08 0.04 -0.01 0.07 0.10 -0.18 34 35 36 A A A Frequencies -- 1470.1717 1473.6731 1481.4287 Red. masses -- 1.0528 1.0831 1.0607 Frc consts -- 1.3408 1.3859 1.3716 IR Inten -- 10.2744 4.8040 15.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.06 0.02 -0.01 -0.01 0.00 2 6 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 4 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.01 -0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.02 6 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.01 7 1 0.10 -0.02 0.00 -0.15 0.02 -0.00 0.17 0.02 0.01 8 1 0.02 -0.01 0.10 -0.03 -0.00 -0.14 0.03 -0.01 0.17 9 1 0.05 -0.05 0.00 -0.03 0.02 -0.00 -0.08 0.16 -0.00 10 1 0.01 -0.01 -0.07 -0.02 -0.01 0.03 -0.03 0.03 0.17 11 1 0.15 0.15 0.09 0.16 0.23 0.12 0.03 0.05 0.03 12 1 0.05 0.13 -0.20 0.06 0.17 -0.25 0.03 0.03 -0.06 13 6 -0.00 -0.00 -0.05 -0.00 0.01 -0.00 0.01 -0.05 0.00 14 1 0.30 -0.33 0.04 0.01 -0.13 0.09 0.10 0.43 -0.35 15 1 -0.29 0.34 0.04 -0.04 -0.09 -0.07 0.12 0.46 0.30 16 1 0.03 0.03 0.64 0.10 0.05 0.04 -0.35 -0.18 0.02 17 1 0.01 0.01 0.00 -0.04 -0.02 0.00 0.09 0.04 -0.00 18 1 -0.05 -0.12 -0.05 0.22 0.49 0.23 0.10 0.12 0.07 19 1 -0.04 -0.07 0.11 0.22 0.26 -0.48 0.09 0.07 -0.13 37 38 39 A A A Frequencies -- 1485.5024 1492.9039 1715.6306 Red. masses -- 1.0896 1.1001 6.3849 Frc consts -- 1.4166 1.4447 11.0726 IR Inten -- 5.9219 3.6103 4.7870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.01 0.03 -0.01 0.03 0.04 -0.00 2 6 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.31 -0.36 0.03 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.28 0.42 -0.04 4 6 0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 5 6 0.02 -0.03 -0.04 0.03 -0.04 -0.03 0.01 0.01 -0.00 6 6 -0.04 0.00 -0.04 0.05 -0.00 0.03 -0.01 -0.01 0.00 7 1 0.46 0.02 0.01 -0.44 0.01 -0.01 -0.01 0.01 0.01 8 1 0.09 -0.07 0.46 -0.07 0.03 -0.43 -0.01 0.06 -0.03 9 1 -0.20 0.41 -0.01 -0.24 0.41 -0.01 -0.01 -0.00 -0.01 10 1 -0.13 0.05 0.44 -0.08 0.06 0.46 -0.06 -0.01 0.02 11 1 -0.05 0.01 -0.00 0.09 0.13 0.07 0.02 -0.17 -0.05 12 1 -0.02 -0.00 0.01 0.05 0.08 -0.15 0.12 -0.22 0.10 13 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.00 14 1 -0.05 -0.17 0.14 0.01 0.01 -0.01 -0.15 -0.08 0.10 15 1 -0.05 -0.19 -0.12 0.00 0.02 0.01 -0.18 -0.08 -0.09 16 1 0.15 0.07 -0.02 -0.00 -0.00 0.01 0.18 0.08 -0.01 17 1 -0.07 -0.04 0.00 0.02 0.02 -0.00 0.42 -0.01 -0.01 18 1 0.03 -0.00 0.01 -0.08 -0.19 -0.08 0.17 0.05 0.05 19 1 -0.00 0.01 -0.02 -0.07 -0.10 0.19 0.24 0.01 -0.07 40 41 42 A A A Frequencies -- 2979.1752 2981.7288 3000.4896 Red. masses -- 1.0722 1.0696 1.0693 Frc consts -- 5.6066 5.6030 5.6720 IR Inten -- 74.5452 41.6972 17.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.06 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.02 0.04 -0.06 0.01 0.02 0.02 5 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.05 6 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.04 7 1 0.01 0.01 -0.14 0.00 0.00 0.02 0.05 0.05 -0.59 8 1 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.15 -0.00 0.05 9 1 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.05 -0.05 0.65 10 1 0.01 -0.01 0.00 -0.03 0.06 -0.01 -0.08 0.15 -0.06 11 1 -0.01 -0.04 0.10 -0.08 -0.33 0.88 0.01 0.01 -0.00 12 1 -0.02 -0.02 -0.02 -0.11 -0.15 -0.16 -0.14 -0.20 -0.18 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.02 0.03 0.05 0.02 0.04 0.06 15 1 -0.00 -0.00 0.00 0.02 0.03 -0.05 0.02 0.03 -0.05 16 1 -0.00 -0.00 -0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 17 1 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 18 1 -0.30 -0.22 0.89 0.03 0.02 -0.10 0.01 0.00 -0.04 19 1 -0.04 -0.13 -0.13 0.00 0.01 0.01 0.07 0.17 0.14 43 44 45 A A A Frequencies -- 3002.0135 3006.7125 3021.4076 Red. masses -- 1.0390 1.0657 1.0851 Frc consts -- 5.5168 5.6761 5.8362 IR Inten -- 73.2964 40.3567 115.4060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.01 0.01 0.02 0.02 -0.03 -0.04 -0.06 5 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.02 6 6 0.00 -0.00 0.01 -0.02 0.00 -0.04 -0.01 0.00 -0.00 7 1 0.01 0.01 -0.12 -0.05 -0.04 0.56 -0.01 -0.00 0.04 8 1 -0.05 -0.00 0.02 0.33 0.00 -0.09 0.15 -0.00 -0.04 9 1 -0.00 -0.00 0.02 -0.03 -0.04 0.47 -0.03 -0.03 0.37 10 1 -0.00 0.01 -0.00 -0.14 0.27 -0.10 -0.12 0.22 -0.08 11 1 -0.01 -0.04 0.09 0.01 0.02 -0.02 -0.03 -0.10 0.21 12 1 0.02 0.02 0.02 -0.17 -0.22 -0.21 0.41 0.54 0.50 13 6 0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.22 -0.32 -0.49 -0.02 -0.03 -0.05 0.00 0.00 0.01 15 1 -0.20 -0.29 0.55 -0.02 -0.03 0.06 0.02 0.03 -0.05 16 1 -0.13 0.35 -0.01 -0.02 0.04 -0.00 0.01 -0.02 0.00 17 1 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 19 1 0.01 0.03 0.02 -0.10 -0.24 -0.19 0.02 0.05 0.04 46 47 48 A A A Frequencies -- 3024.0438 3039.7398 3050.7276 Red. masses -- 1.0864 1.0991 1.0939 Frc consts -- 5.8533 5.9837 5.9985 IR Inten -- 69.5531 40.4020 102.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 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 -0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 5 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.03 -0.06 0.04 6 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 -0.01 7 1 -0.03 -0.03 0.31 0.00 0.00 -0.00 0.00 -0.00 0.03 8 1 0.18 0.00 -0.05 -0.00 -0.00 0.00 -0.45 -0.00 0.11 9 1 0.01 0.00 -0.05 -0.00 -0.00 0.01 0.03 0.01 -0.28 10 1 -0.05 0.08 -0.03 -0.00 0.00 -0.00 -0.37 0.70 -0.22 11 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.04 -0.10 12 1 -0.06 -0.07 -0.07 0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.27 0.38 0.55 0.00 0.00 0.01 15 1 -0.01 -0.01 0.02 -0.23 -0.32 0.57 0.00 0.00 -0.01 16 1 -0.00 0.01 -0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 17 1 0.03 -0.05 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 18 1 -0.07 -0.06 0.17 0.00 0.00 -0.01 -0.01 -0.01 0.04 19 1 0.26 0.67 0.53 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 49 50 51 A A A Frequencies -- 3052.0741 3087.8870 3116.6787 Red. masses -- 1.1027 1.0993 1.0887 Frc consts -- 6.0517 6.1758 6.2308 IR Inten -- 101.9082 41.0938 56.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.08 0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.06 -0.00 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.02 0.03 -0.43 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 1 0.74 0.01 -0.17 0.00 0.00 -0.00 0.01 -0.00 -0.00 9 1 0.03 0.02 -0.32 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.15 0.28 -0.09 0.00 -0.00 0.00 0.01 -0.01 0.00 11 1 0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.01 12 1 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.01 -0.01 13 6 -0.00 0.00 -0.00 0.01 -0.09 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.10 0.13 0.22 0.00 0.00 0.00 15 1 -0.00 -0.00 0.01 0.08 0.10 -0.22 0.00 0.00 -0.01 16 1 0.00 -0.00 -0.00 -0.35 0.85 -0.02 -0.03 0.06 -0.00 17 1 -0.00 -0.00 -0.00 0.03 -0.06 0.00 -0.49 0.86 -0.06 18 1 0.03 0.03 -0.10 -0.00 0.00 0.00 0.01 0.00 -0.02 19 1 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 0.02 0.04 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 401.815153 800.672700 1119.767588 X 0.999985 0.005387 -0.000948 Y -0.005389 0.999984 -0.001774 Z 0.000938 0.001779 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21556 0.10818 0.07735 Rotational constants (GHZ): 4.49147 2.25403 1.61171 Zero-point vibrational energy 454003.2 (Joules/Mol) 108.50937 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.29 266.44 363.12 434.52 482.26 (Kelvin) 621.54 639.11 728.05 899.26 1100.00 1168.49 1198.29 1240.22 1289.29 1347.54 1398.03 1459.82 1507.90 1522.24 1577.29 1591.57 1677.22 1678.76 1721.63 1822.34 1861.70 1926.53 1964.44 1971.03 1983.59 2006.48 2025.88 2111.76 2115.25 2120.29 2131.45 2137.31 2147.96 2468.41 4286.37 4290.04 4317.04 4319.23 4325.99 4347.13 4350.92 4373.51 4389.32 4391.25 4442.78 4484.21 Zero-point correction= 0.172921 (Hartree/Particle) Thermal correction to Energy= 0.179961 Thermal correction to Enthalpy= 0.180905 Thermal correction to Gibbs Free Energy= 0.142315 Sum of electronic and zero-point Energies= -273.877219 Sum of electronic and thermal Energies= -273.870179 Sum of electronic and thermal Enthalpies= -273.869235 Sum of electronic and thermal Free Energies= -273.907825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.927 27.388 81.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.379 Vibrational 111.150 21.427 14.242 Vibration 1 0.611 1.926 2.985 Vibration 2 0.631 1.860 2.276 Vibration 3 0.664 1.759 1.714 Vibration 4 0.694 1.670 1.406 Vibration 5 0.716 1.605 1.235 Vibration 6 0.793 1.401 0.852 Vibration 7 0.804 1.374 0.814 Vibration 8 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.346512D-65 -65.460282 -150.727869 Total V=0 0.119575D+15 14.077640 32.414964 Vib (Bot) 0.435583D-78 -78.360929 -180.432708 Vib (Bot) 1 0.160132D+01 0.204479 0.470831 Vib (Bot) 2 0.108264D+01 0.034484 0.079403 Vib (Bot) 3 0.772445D+00 -0.112133 -0.258195 Vib (Bot) 4 0.628994D+00 -0.201353 -0.463633 Vib (Bot) 5 0.555650D+00 -0.255199 -0.587617 Vib (Bot) 6 0.402711D+00 -0.395007 -0.909536 Vib (Bot) 7 0.387867D+00 -0.411317 -0.947092 Vib (Bot) 8 0.323057D+00 -0.490720 -1.129925 Vib (V=0) 0.150311D+02 1.176992 2.710124 Vib (V=0) 1 0.217757D+01 0.337972 0.778209 Vib (V=0) 2 0.169252D+01 0.228534 0.526220 Vib (V=0) 3 0.142015D+01 0.152333 0.350760 Vib (V=0) 4 0.130351D+01 0.115116 0.265063 Vib (V=0) 5 0.124749D+01 0.096038 0.221136 Vib (V=0) 6 0.114201D+01 0.057670 0.132789 Vib (V=0) 7 0.113280D+01 0.054155 0.124696 Vib (V=0) 8 0.109529D+01 0.039528 0.091016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.214857D+06 5.332150 12.277730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010516 0.000001871 -0.000011023 2 6 0.000022746 -0.000002807 0.000026990 3 6 -0.000028591 0.000001384 -0.000023662 4 6 0.000005819 0.000003591 -0.000011768 5 6 -0.000005949 0.000003782 0.000013112 6 6 -0.000006316 -0.000005810 0.000007028 7 1 -0.000002468 -0.000000791 0.000003451 8 1 0.000002651 -0.000002243 -0.000004898 9 1 -0.000000083 0.000002666 0.000002212 10 1 0.000005731 0.000002527 -0.000003899 11 1 -0.000003420 -0.000002195 0.000003456 12 1 -0.000001710 -0.000006020 0.000006398 13 6 0.000009776 0.000001580 0.000007441 14 1 -0.000004063 -0.000003281 -0.000004436 15 1 -0.000001119 0.000001918 -0.000006031 16 1 -0.000004631 0.000000171 -0.000000920 17 1 0.000001671 -0.000000026 -0.000003833 18 1 0.000003865 -0.000000201 0.000000278 19 1 -0.000004426 0.000003885 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028591 RMS 0.000008334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031256 RMS 0.000004360 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 --- 0.00222 0.00263 0.00417 0.00866 0.01311 Eigenvalues --- 0.01638 0.02708 0.03035 0.03869 0.03882 Eigenvalues --- 0.04028 0.04202 0.04506 0.05549 0.05584 Eigenvalues --- 0.05798 0.05949 0.06913 0.07526 0.07810 Eigenvalues --- 0.08107 0.08987 0.10203 0.10254 0.11911 Eigenvalues --- 0.12183 0.13791 0.14334 0.17656 0.18513 Eigenvalues --- 0.20104 0.21045 0.24988 0.25202 0.25733 Eigenvalues --- 0.28745 0.28992 0.30789 0.31463 0.31542 Eigenvalues --- 0.32107 0.32198 0.32215 0.32812 0.32885 Eigenvalues --- 0.33081 0.33164 0.33546 0.34073 0.34566 Eigenvalues --- 0.56127 Angle between quadratic step and forces= 78.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024091 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84838 0.00000 0.00000 0.00003 0.00003 2.84841 R2 2.89639 -0.00001 0.00000 -0.00005 -0.00005 2.89633 R3 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07605 R4 2.06993 0.00001 0.00000 0.00001 0.00001 2.06994 R5 2.52400 -0.00003 0.00000 -0.00006 -0.00006 2.52394 R6 2.05573 -0.00000 0.00000 -0.00001 -0.00001 2.05572 R7 2.85900 -0.00000 0.00000 0.00000 0.00000 2.85900 R8 2.84301 -0.00000 0.00000 0.00001 0.00001 2.84302 R9 2.89626 -0.00001 0.00000 -0.00004 -0.00004 2.89621 R10 2.07615 -0.00000 0.00000 -0.00001 -0.00001 2.07613 R11 2.07114 0.00001 0.00000 0.00002 0.00002 2.07116 R12 2.89116 -0.00000 0.00000 -0.00000 -0.00000 2.89116 R13 2.07118 -0.00000 0.00000 -0.00001 -0.00001 2.07118 R14 2.06624 0.00001 0.00000 0.00002 0.00002 2.06626 R15 2.07119 -0.00000 0.00000 -0.00000 -0.00000 2.07119 R16 2.06615 0.00001 0.00000 0.00002 0.00002 2.06616 R17 2.07024 -0.00000 0.00000 -0.00000 -0.00000 2.07024 R18 2.07087 -0.00000 0.00000 -0.00001 -0.00001 2.07087 R19 2.06264 0.00000 0.00000 0.00001 0.00001 2.06265 A1 1.96052 -0.00000 0.00000 -0.00005 -0.00005 1.96047 A2 1.91053 0.00000 0.00000 0.00001 0.00001 1.91054 A3 1.91024 -0.00000 0.00000 -0.00002 -0.00002 1.91022 A4 1.91742 -0.00000 0.00000 -0.00001 -0.00001 1.91741 A5 1.92234 0.00000 0.00000 0.00004 0.00004 1.92238 A6 1.83884 0.00000 0.00000 0.00003 0.00003 1.83887 A7 2.17310 -0.00000 0.00000 -0.00003 -0.00003 2.17307 A8 2.03587 -0.00000 0.00000 -0.00000 -0.00000 2.03587 A9 2.07421 0.00000 0.00000 0.00003 0.00003 2.07424 A10 2.12333 0.00001 0.00000 0.00005 0.00005 2.12338 A11 2.13522 0.00000 0.00000 0.00004 0.00004 2.13526 A12 2.02462 -0.00001 0.00000 -0.00009 -0.00009 2.02453 A13 1.97677 -0.00000 0.00000 0.00002 0.00002 1.97679 A14 1.89828 -0.00000 0.00000 -0.00004 -0.00004 1.89824 A15 1.90357 -0.00000 0.00000 -0.00007 -0.00007 1.90349 A16 1.92104 0.00000 0.00000 0.00007 0.00007 1.92111 A17 1.92112 0.00000 0.00000 0.00001 0.00001 1.92113 A18 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 A19 1.93653 -0.00000 0.00000 0.00004 0.00004 1.93657 A20 1.90741 -0.00000 0.00000 -0.00002 -0.00002 1.90739 A21 1.92006 0.00000 0.00000 0.00003 0.00003 1.92009 A22 1.90357 -0.00000 0.00000 -0.00003 -0.00003 1.90354 A23 1.93248 0.00000 0.00000 -0.00002 -0.00002 1.93246 A24 1.86211 0.00000 0.00000 -0.00000 -0.00000 1.86210 A25 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A26 1.90758 -0.00000 0.00000 -0.00004 -0.00004 1.90754 A27 1.92339 0.00000 0.00000 0.00003 0.00003 1.92343 A28 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A29 1.93208 -0.00000 0.00000 -0.00003 -0.00003 1.93205 A30 1.86381 0.00000 0.00000 0.00002 0.00002 1.86383 A31 1.93809 -0.00000 0.00000 -0.00004 -0.00004 1.93805 A32 1.93552 -0.00001 0.00000 -0.00006 -0.00006 1.93547 A33 1.95140 -0.00000 0.00000 -0.00000 -0.00000 1.95140 A34 1.85735 0.00001 0.00000 0.00007 0.00007 1.85742 A35 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A36 1.88772 0.00000 0.00000 0.00003 0.00003 1.88775 D1 -0.24510 0.00000 0.00000 -0.00020 -0.00020 -0.24530 D2 2.89206 0.00000 0.00000 -0.00026 -0.00026 2.89180 D3 1.88984 -0.00000 0.00000 -0.00023 -0.00023 1.88961 D4 -1.25618 -0.00000 0.00000 -0.00030 -0.00030 -1.25648 D5 -2.38612 -0.00000 0.00000 -0.00020 -0.00020 -2.38632 D6 0.75104 -0.00000 0.00000 -0.00026 -0.00026 0.75078 D7 0.76651 -0.00000 0.00000 0.00020 0.00020 0.76671 D8 -1.33057 -0.00000 0.00000 0.00022 0.00022 -1.33036 D9 2.90952 -0.00000 0.00000 0.00019 0.00019 2.90971 D10 -1.36452 0.00000 0.00000 0.00022 0.00022 -1.36430 D11 2.82158 0.00000 0.00000 0.00024 0.00024 2.82182 D12 0.77849 0.00000 0.00000 0.00021 0.00021 0.77871 D13 2.90070 -0.00000 0.00000 0.00016 0.00016 2.90086 D14 0.80361 -0.00000 0.00000 0.00018 0.00018 0.80379 D15 -1.23948 -0.00000 0.00000 0.00016 0.00016 -1.23932 D16 -0.02405 -0.00000 0.00000 -0.00007 -0.00007 -0.02412 D17 3.11158 -0.00000 0.00000 -0.00004 -0.00004 3.11153 D18 3.12206 -0.00000 0.00000 -0.00000 -0.00000 3.12206 D19 -0.02550 -0.00000 0.00000 0.00002 0.00002 -0.02547 D20 -0.24555 0.00000 0.00000 0.00032 0.00032 -0.24523 D21 1.89625 0.00000 0.00000 0.00038 0.00038 1.89664 D22 -2.39132 -0.00000 0.00000 0.00034 0.00034 -2.39098 D23 2.90165 0.00000 0.00000 0.00029 0.00029 2.90194 D24 -1.23974 0.00000 0.00000 0.00036 0.00036 -1.23937 D25 0.75587 -0.00000 0.00000 0.00032 0.00032 0.75619 D26 2.08626 -0.00000 0.00000 -0.00041 -0.00041 2.08585 D27 -2.13563 -0.00000 0.00000 -0.00038 -0.00038 -2.13601 D28 -0.02724 -0.00000 0.00000 -0.00038 -0.00038 -0.02762 D29 -1.06098 -0.00000 0.00000 -0.00039 -0.00039 -1.06137 D30 1.00032 -0.00000 0.00000 -0.00036 -0.00036 0.99996 D31 3.10870 -0.00000 0.00000 -0.00036 -0.00036 3.10834 D32 0.77208 -0.00000 0.00000 -0.00030 -0.00030 0.77178 D33 -1.32764 -0.00000 0.00000 -0.00027 -0.00027 -1.32792 D34 2.91655 -0.00000 0.00000 -0.00027 -0.00027 2.91628 D35 -1.35706 0.00000 0.00000 -0.00031 -0.00031 -1.35736 D36 2.82641 0.00000 0.00000 -0.00028 -0.00028 2.82612 D37 0.78742 0.00000 0.00000 -0.00029 -0.00029 0.78713 D38 2.90812 -0.00000 0.00000 -0.00037 -0.00037 2.90775 D39 0.80840 -0.00000 0.00000 -0.00035 -0.00035 0.80805 D40 -1.23059 -0.00000 0.00000 -0.00035 -0.00035 -1.23094 D41 -1.04486 0.00000 0.00000 0.00002 0.00002 -1.04484 D42 1.05450 -0.00000 0.00000 -0.00002 -0.00002 1.05448 D43 3.10037 0.00000 0.00000 -0.00000 -0.00000 3.10036 D44 1.05714 -0.00000 0.00000 0.00001 0.00001 1.05715 D45 -3.12668 -0.00000 0.00000 -0.00004 -0.00004 -3.12672 D46 -1.08082 -0.00000 0.00000 -0.00002 -0.00002 -1.08083 D47 3.10104 0.00000 0.00000 -0.00003 -0.00003 3.10101 D48 -1.08278 -0.00000 0.00000 -0.00007 -0.00007 -1.08285 D49 0.96309 -0.00000 0.00000 -0.00005 -0.00005 0.96303 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-8.250532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5129 -DE/DX = 0.0 ! ! R8 R(3,13) 1.5045 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5326 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,12) 1.096 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R13 R(5,9) 1.096 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0934 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0959 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3294 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.465 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.449 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.8602 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.1419 -DE/DX = 0.0 ! ! A6 A(18,1,19) 105.3578 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5093 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.6467 -DE/DX = 0.0 ! ! A9 A(3,2,17) 118.8435 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6577 -DE/DX = 0.0 ! ! A11 A(2,3,13) 122.3391 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.0024 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2605 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.7635 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.0665 -DE/DX = 0.0 ! ! A16 A(5,4,11) 110.0676 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.072 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.2935 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.955 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.2865 -DE/DX = 0.0 ! ! A21 A(4,5,10) 110.0111 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.0663 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.7228 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6908 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.6811 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.2966 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.2024 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0777 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6999 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7884 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0442 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.8974 -DE/DX = 0.0 ! ! A33 A(3,13,16) 111.8073 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4182 -DE/DX = 0.0 ! ! A35 A(14,13,16) 108.3076 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.1582 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.0431 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 165.703 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 108.2801 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -71.9738 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -136.7146 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 43.0315 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.9179 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -76.2362 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 166.7034 -DE/DX = 0.0 ! ! D10 D(18,1,6,5) -78.1811 -DE/DX = 0.0 ! ! D11 D(18,1,6,7) 161.6648 -DE/DX = 0.0 ! ! D12 D(18,1,6,8) 44.6043 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) 166.1976 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 46.0435 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -71.017 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.3782 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 178.2801 -DE/DX = 0.0 ! ! D18 D(17,2,3,4) 178.8808 -DE/DX = 0.0 ! ! D19 D(17,2,3,13) -1.4608 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -14.0689 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 108.6471 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -137.0127 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 166.2522 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -71.0317 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 43.3084 -DE/DX = 0.0 ! ! D26 D(2,3,13,14) 119.5338 -DE/DX = 0.0 ! ! D27 D(2,3,13,15) -122.3624 -DE/DX = 0.0 ! ! D28 D(2,3,13,16) -1.5608 -DE/DX = 0.0 ! ! D29 D(4,3,13,14) -60.7897 -DE/DX = 0.0 ! ! D30 D(4,3,13,15) 57.3141 -DE/DX = 0.0 ! ! D31 D(4,3,13,16) 178.1157 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 44.2369 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -76.0684 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 167.1061 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -77.7537 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) 161.9411 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 45.1156 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 166.6231 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 46.3179 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -70.5076 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -59.8662 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 60.4187 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 177.638 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 60.5697 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -179.1455 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) -61.9262 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) 177.6766 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) -62.0385 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) 55.1808 -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 0.164771D+00 0.418806D+00 0.139699D+01 x 0.158358D+00 0.402506D+00 0.134261D+01 y 0.345990D-02 0.879418D-02 0.293342D-01 z -0.453895D-01 -0.115369D+00 -0.384829D+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 0.109537D+03 0.162317D+02 0.180602D+02 aniso 0.337779D+02 0.500537D+01 0.556922D+01 xx 0.117827D+03 0.174602D+02 0.194271D+02 yx -0.817122D-01 -0.121085D-01 -0.134725D-01 yy 0.906793D+02 0.134373D+02 0.149510D+02 zx 0.105924D+02 0.156962D+01 0.174644D+01 zy 0.340490D+00 0.504553D-01 0.561391D-01 zz 0.120103D+03 0.177975D+02 0.198024D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00828036 -0.00035635 0.00406844 6 2.74561552 -0.05852991 -0.78135772 6 4.69398613 -0.05695594 0.82314240 6 4.30710076 0.06383553 3.65326481 6 1.61621279 0.82354440 4.40842374 6 -0.34182951 -0.58932491 2.81824557 1 -0.12028547 -2.62580250 3.12403642 1 -2.25828286 -0.10104527 3.41637376 1 1.37550081 2.86102221 4.12463524 1 1.31909050 0.46559381 6.42161683 1 4.78177191 -1.78421554 4.47166278 1 5.67476623 1.38925025 4.46713039 6 7.39267197 -0.18861362 -0.06143893 1 8.45431072 1.48413429 0.53918625 1 8.36106052 -1.82336406 0.76217176 1 7.51967753 -0.33371959 -2.11504854 1 3.12428441 -0.11268932 -2.80118110 1 -0.79715316 1.86271648 -0.43211483 1 -1.06710706 -1.34510732 -1.14475072 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164771D+00 0.418806D+00 0.139699D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164771D+00 0.418806D+00 0.139699D+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 0.109537D+03 0.162317D+02 0.180602D+02 aniso 0.337779D+02 0.500537D+01 0.556922D+01 xx 0.125529D+03 0.186015D+02 0.206969D+02 yx -0.680063D+00 -0.100775D+00 -0.112127D+00 yy 0.907089D+02 0.134417D+02 0.149559D+02 zx 0.839470D+01 0.124397D+01 0.138410D+01 zy 0.495188D+00 0.733793D-01 0.816454D-01 zz 0.112372D+03 0.166519D+02 0.185277D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H12\BESSELMAN\29-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H12 1-methylcyclohexene\\0,1\C,0.0032747157,0.000164386 5,0.0036221335\C,0.0028641036,-0.0007089057,1.5109208685\C,1.103272569 4,-0.0000260657,2.2679164792\C,2.4871642208,-0.0292370145,1.6572565208 \C,2.4848345538,-0.400197105,0.1701968035\C,1.3784817781,0.3459273357, 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THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 1 hours 19 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 40.5 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 19:34:06 2021.