Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557321/Gau-4766.inp" -scrdir="/scratch/webmo-13362/557321/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4767. 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; ------------------------------- C7H13(+1) 1-ethylcyclopentylium ------------------------------- Symbolic Z-matrix: Charge = 1 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 6 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 5 D14 0 H 2 B17 1 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53664 B2 1.5384 B3 1.53674 B4 1.5467 B5 1.54433 B6 1.53207 B7 1.11477 B8 1.11448 B9 1.11464 B10 1.11471 B11 1.11474 B12 1.11472 B13 1.11445 B14 1.11625 B15 1.11672 B16 1.11675 B17 1.11601 B18 1.11465 B19 1.11464 A1 105.31066 A2 105.18357 A3 102.30108 A4 122.74672 A5 111.39446 A6 110.89161 A7 111.34262 A8 111.02122 A9 108.94322 A10 108.70448 A11 111.25028 A12 112.56577 A13 112.27025 A14 109.28886 A15 109.43011 A16 112.33719 A17 111.48622 A18 112.38505 D1 39.12556 D2 -30.23516 D3 170.95592 D4 65.85162 D5 177.43062 D6 -62.84488 D7 57.61558 D8 -173.16407 D9 -55.92793 D10 85.91944 D11 -150.06599 D12 161.58125 D13 -78.48744 D14 86.97836 D15 -152.88296 D16 85.6101 D17 -150.45462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 estimate D2E/DX2 ! ! R2 R(1,5) 1.5469 estimate D2E/DX2 ! ! R3 R(1,19) 1.1147 estimate D2E/DX2 ! ! R4 R(1,20) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.5384 estimate D2E/DX2 ! ! R6 R(2,17) 1.1167 estimate D2E/DX2 ! ! R7 R(2,18) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5367 estimate D2E/DX2 ! ! R9 R(3,15) 1.1162 estimate D2E/DX2 ! ! R10 R(3,16) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5467 estimate D2E/DX2 ! ! R12 R(4,13) 1.1147 estimate D2E/DX2 ! ! R13 R(4,14) 1.1145 estimate D2E/DX2 ! ! R14 R(5,6) 1.5443 estimate D2E/DX2 ! ! R15 R(6,7) 1.5321 estimate D2E/DX2 ! ! R16 R(6,11) 1.1147 estimate D2E/DX2 ! ! R17 R(6,12) 1.1147 estimate D2E/DX2 ! ! R18 R(7,8) 1.1148 estimate D2E/DX2 ! ! R19 R(7,9) 1.1145 estimate D2E/DX2 ! ! R20 R(7,10) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.2209 estimate D2E/DX2 ! ! A2 A(2,1,19) 111.4862 estimate D2E/DX2 ! ! A3 A(2,1,20) 112.385 estimate D2E/DX2 ! ! A4 A(5,1,19) 108.6253 estimate D2E/DX2 ! ! A5 A(5,1,20) 111.9495 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.9273 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.3107 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.4301 estimate D2E/DX2 ! ! A9 A(1,2,18) 112.3372 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.182 estimate D2E/DX2 ! ! A11 A(3,2,18) 112.3652 estimate D2E/DX2 ! ! A12 A(17,2,18) 108.1521 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.1836 estimate D2E/DX2 ! ! A14 A(2,3,15) 112.2703 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.2889 estimate D2E/DX2 ! ! A16 A(4,3,15) 112.3351 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.6145 estimate D2E/DX2 ! ! A18 A(15,3,16) 108.0975 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.3011 estimate D2E/DX2 ! ! A20 A(3,4,13) 111.2503 estimate D2E/DX2 ! ! A21 A(3,4,14) 112.5658 estimate D2E/DX2 ! ! A22 A(5,4,13) 108.9155 estimate D2E/DX2 ! ! A23 A(5,4,14) 111.5341 estimate D2E/DX2 ! ! A24 A(13,4,14) 110.0211 estimate D2E/DX2 ! ! A25 A(1,5,4) 110.9064 estimate D2E/DX2 ! ! A26 A(1,5,6) 122.8634 estimate D2E/DX2 ! ! A27 A(4,5,6) 122.7467 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.3945 estimate D2E/DX2 ! ! A29 A(5,6,11) 108.9432 estimate D2E/DX2 ! ! A30 A(5,6,12) 108.7045 estimate D2E/DX2 ! ! A31 A(7,6,11) 109.5693 estimate D2E/DX2 ! ! A32 A(7,6,12) 110.3333 estimate D2E/DX2 ! ! A33 A(11,6,12) 107.8126 estimate D2E/DX2 ! ! A34 A(6,7,8) 110.8916 estimate D2E/DX2 ! ! A35 A(6,7,9) 111.3426 estimate D2E/DX2 ! ! A36 A(6,7,10) 111.0212 estimate D2E/DX2 ! ! A37 A(8,7,9) 107.5586 estimate D2E/DX2 ! ! A38 A(8,7,10) 107.7992 estimate D2E/DX2 ! ! A39 A(9,7,10) 108.0714 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -30.2672 estimate D2E/DX2 ! ! D2 D(5,1,2,17) 86.9784 estimate D2E/DX2 ! ! D3 D(5,1,2,18) -152.883 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 85.6101 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -157.1444 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -37.0057 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -150.4546 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -33.2091 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 86.9296 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 11.5133 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -147.9007 estimate D2E/DX2 ! ! D12 D(19,1,5,4) -106.4224 estimate D2E/DX2 ! ! D13 D(19,1,5,6) 94.1637 estimate D2E/DX2 ! ! D14 D(20,1,5,4) 132.0039 estimate D2E/DX2 ! ! D15 D(20,1,5,6) -27.4101 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 39.1256 estimate D2E/DX2 ! ! D17 D(1,2,3,15) 161.5812 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -78.4874 estimate D2E/DX2 ! ! D19 D(17,2,3,4) -78.2881 estimate D2E/DX2 ! ! D20 D(17,2,3,15) 44.1675 estimate D2E/DX2 ! ! D21 D(17,2,3,16) 164.0988 estimate D2E/DX2 ! ! D22 D(18,2,3,4) 161.7234 estimate D2E/DX2 ! ! D23 D(18,2,3,15) -75.8209 estimate D2E/DX2 ! ! D24 D(18,2,3,16) 44.1104 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -30.2352 estimate D2E/DX2 ! ! D26 D(2,3,4,13) 85.9194 estimate D2E/DX2 ! ! D27 D(2,3,4,14) -150.066 estimate D2E/DX2 ! ! D28 D(15,3,4,5) -152.649 estimate D2E/DX2 ! ! D29 D(15,3,4,13) -36.4944 estimate D2E/DX2 ! ! D30 D(15,3,4,14) 87.5202 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 87.157 estimate D2E/DX2 ! ! D32 D(16,3,4,13) -156.6884 estimate D2E/DX2 ! ! D33 D(16,3,4,14) -32.6739 estimate D2E/DX2 ! ! D34 D(3,4,5,1) 11.5137 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 170.9559 estimate D2E/DX2 ! ! D36 D(13,4,5,1) -106.3168 estimate D2E/DX2 ! ! D37 D(13,4,5,6) 53.1254 estimate D2E/DX2 ! ! D38 D(14,4,5,1) 132.0629 estimate D2E/DX2 ! ! D39 D(14,4,5,6) -68.495 estimate D2E/DX2 ! ! D40 D(1,5,6,7) -137.136 estimate D2E/DX2 ! ! D41 D(1,5,6,11) -16.1517 estimate D2E/DX2 ! ! D42 D(1,5,6,12) 101.0844 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 65.8516 estimate D2E/DX2 ! ! D44 D(4,5,6,11) -173.1641 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -55.9279 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 177.4306 estimate D2E/DX2 ! ! D47 D(5,6,7,9) -62.8449 estimate D2E/DX2 ! ! D48 D(5,6,7,10) 57.6156 estimate D2E/DX2 ! ! D49 D(11,6,7,8) 56.8132 estimate D2E/DX2 ! ! D50 D(11,6,7,9) 176.5377 estimate D2E/DX2 ! ! D51 D(11,6,7,10) -63.0018 estimate D2E/DX2 ! ! D52 D(12,6,7,8) -61.7393 estimate D2E/DX2 ! ! D53 D(12,6,7,9) 57.9852 estimate D2E/DX2 ! ! D54 D(12,6,7,10) 178.4456 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= 120 maximum allowed number of steps= 120. 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 1.536638 3 6 0 1.483803 0.000000 1.942857 4 6 0 2.175808 0.935863 0.939440 5 6 0 1.305720 0.761998 -0.327440 6 6 0 1.464758 1.652914 -1.578813 7 6 0 2.823551 1.433846 -2.251805 8 1 0 2.911155 2.046164 -3.179225 9 1 0 3.661827 1.723791 -1.577049 10 1 0 2.961695 0.364689 -2.535097 11 1 0 0.648416 1.413956 -2.299275 12 1 0 1.350306 2.719400 -1.275246 13 1 0 2.120224 1.998043 1.273017 14 1 0 3.236270 0.650527 0.749692 15 1 0 1.633030 0.326381 2.999841 16 1 0 1.895146 -1.032831 1.837362 17 1 0 -0.482134 0.936302 1.908131 18 1 0 -0.556396 -0.869483 1.960785 19 1 0 0.079390 -1.034147 -0.408272 20 1 0 -0.896630 0.508227 -0.424489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536638 0.000000 3 C 2.444660 1.538403 0.000000 4 C 2.548044 2.442668 1.536737 0.000000 5 C 1.546855 2.400069 2.401375 1.546696 0.000000 6 C 2.714828 3.818858 3.890328 2.713181 1.544332 7 C 3.885741 4.937677 4.630986 3.294177 2.541333 8 H 4.771696 5.907704 5.697354 4.328614 3.515563 9 H 4.343676 5.106416 4.483859 3.026846 2.835104 10 H 3.915526 5.048134 4.729612 3.607805 2.788163 11 H 2.776037 4.139317 4.548937 3.612586 2.178356 12 H 3.293132 4.138255 4.215347 2.960961 2.175258 13 H 3.179324 2.925239 2.201339 1.114715 2.180066 14 H 3.385065 3.393510 2.217650 1.114450 2.213518 15 H 3.431087 2.216816 1.116247 2.216152 3.371601 16 H 2.834470 2.179164 1.116724 2.181924 2.873186 17 H 2.179468 1.116746 2.177791 2.828962 2.867853 18 H 2.215910 1.116010 2.217821 3.430359 3.371228 19 H 1.114652 2.204186 2.927395 3.176828 2.176363 20 H 1.114644 2.215459 3.395451 3.388666 2.219046 6 7 8 9 10 6 C 0.000000 7 C 1.532067 0.000000 8 H 2.192721 1.114772 0.000000 9 H 2.198213 1.114482 1.798444 0.000000 10 H 2.194270 1.114645 1.801337 1.804217 0.000000 11 H 1.114711 2.175744 2.508781 3.114202 2.551045 12 H 1.114740 2.185582 2.552377 2.534847 3.119047 13 H 2.946470 3.638318 4.522206 3.251866 4.228197 14 H 3.092728 3.129362 4.182091 2.597445 3.308614 15 H 4.769914 5.497600 6.540039 5.197759 5.692306 16 H 4.366773 4.864947 5.973159 4.730574 4.712641 17 H 4.057426 5.336682 6.215094 5.471658 5.650573 18 H 4.793360 5.871565 6.851613 6.085618 5.840641 19 H 3.241868 4.125533 5.018505 4.669702 3.845492 20 H 2.866867 4.246835 4.945002 4.856493 4.400220 11 12 13 14 15 11 H 0.000000 12 H 1.801518 0.000000 13 H 3.907512 2.758038 0.000000 14 H 4.071365 3.455064 1.826261 0.000000 15 H 5.498447 4.907427 2.452291 2.781837 0.000000 16 H 4.965166 4.905549 3.091171 2.411499 1.807628 17 H 4.382758 4.083034 2.881481 3.905148 2.457184 18 H 4.981343 5.194949 3.982465 4.261630 2.702464 19 H 3.145297 4.056598 4.023172 3.760970 3.984980 20 H 2.592747 3.265241 3.768619 4.298815 4.261254 16 17 18 19 20 16 H 0.000000 17 H 3.087710 0.000000 18 H 2.460076 1.808078 0.000000 19 H 2.887879 3.092523 2.458408 0.000000 20 H 3.909584 2.407524 2.775496 1.825321 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786707 -1.270174 -0.266806 2 6 0 2.079426 -0.539397 0.128289 3 6 0 1.820566 0.943713 -0.188035 4 6 0 0.360930 1.193969 0.222321 5 6 0 -0.290356 -0.188303 -0.017303 6 6 0 -1.726752 -0.525341 0.438911 7 6 0 -2.764404 0.306394 -0.321829 8 1 0 -3.799511 0.023849 -0.019443 9 1 0 -2.639975 1.395025 -0.118189 10 1 0 -2.675479 0.147973 -1.421569 11 1 0 -1.916784 -1.609783 0.264404 12 1 0 -1.807253 -0.337040 1.534679 13 1 0 0.283391 1.447137 1.305133 14 1 0 -0.125681 1.987255 -0.390792 15 1 0 2.532398 1.620005 0.342939 16 1 0 1.935464 1.112235 -1.285974 17 1 0 2.251551 -0.655942 1.225518 18 1 0 2.973063 -0.938317 -0.408138 19 1 0 0.781725 -1.534399 -1.349677 20 1 0 0.610389 -2.183171 0.347832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2583226 1.6426132 1.3697952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 306.0161291991 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.786707 -1.270174 -0.266806 2 C 2 1.9255 1.100 2.079426 -0.539397 0.128289 3 C 3 1.9255 1.100 1.820566 0.943713 -0.188035 4 C 4 1.9255 1.100 0.360930 1.193969 0.222321 5 C 5 1.9255 1.100 -0.290356 -0.188303 -0.017303 6 C 6 1.9255 1.100 -1.726752 -0.525341 0.438911 7 C 7 1.9255 1.100 -2.764404 0.306394 -0.321829 8 H 8 1.4430 1.100 -3.799511 0.023849 -0.019443 9 H 9 1.4430 1.100 -2.639975 1.395025 -0.118189 10 H 10 1.4430 1.100 -2.675479 0.147973 -1.421569 11 H 11 1.4430 1.100 -1.916784 -1.609783 0.264404 12 H 12 1.4430 1.100 -1.807253 -0.337040 1.534679 13 H 13 1.4430 1.100 0.283391 1.447137 1.305133 14 H 14 1.4430 1.100 -0.125681 1.987255 -0.390792 15 H 15 1.4430 1.100 2.532398 1.620005 0.342939 16 H 16 1.4430 1.100 1.935464 1.112235 -1.285974 17 H 17 1.4430 1.100 2.251551 -0.655942 1.225518 18 H 18 1.4430 1.100 2.973063 -0.938317 -0.408138 19 H 19 1.4430 1.100 0.781725 -1.534399 -1.349677 20 H 20 1.4430 1.100 0.610389 -2.183171 0.347832 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.40D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 6482700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1167 97. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 1467 1466. Error on total polarization charges = 0.01020 SCF Done: E(RB3LYP) = -274.424955874 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0076 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.34108 -10.23133 -10.23124 -10.23053 -10.19871 Alpha occ. eigenvalues -- -10.19650 -10.19573 -0.89861 -0.81604 -0.76448 Alpha occ. eigenvalues -- -0.73063 -0.65504 -0.60621 -0.57708 -0.52115 Alpha occ. eigenvalues -- -0.51350 -0.48621 -0.46436 -0.44078 -0.42712 Alpha occ. eigenvalues -- -0.41908 -0.39715 -0.38320 -0.37847 -0.37278 Alpha occ. eigenvalues -- -0.36532 -0.35279 Alpha virt. eigenvalues -- -0.17228 -0.00408 0.01015 0.01783 0.02211 Alpha virt. eigenvalues -- 0.03485 0.03764 0.04144 0.04826 0.05209 Alpha virt. eigenvalues -- 0.06630 0.07047 0.07960 0.08522 0.08797 Alpha virt. eigenvalues -- 0.09772 0.10400 0.10649 0.10674 0.11787 Alpha virt. eigenvalues -- 0.12000 0.13076 0.13623 0.13902 0.14999 Alpha virt. eigenvalues -- 0.15577 0.16334 0.16661 0.17275 0.17909 Alpha virt. eigenvalues -- 0.18170 0.19016 0.19812 0.20477 0.21026 Alpha virt. eigenvalues -- 0.21876 0.22258 0.23343 0.23642 0.24208 Alpha virt. eigenvalues -- 0.24782 0.25959 0.26198 0.27445 0.27873 Alpha virt. eigenvalues -- 0.29064 0.29377 0.30374 0.31608 0.38158 Alpha virt. eigenvalues -- 0.39218 0.40184 0.41994 0.42380 0.43363 Alpha virt. eigenvalues -- 0.45388 0.45632 0.47274 0.47821 0.48805 Alpha virt. eigenvalues -- 0.49810 0.51043 0.51713 0.53279 0.53769 Alpha virt. eigenvalues -- 0.54974 0.56151 0.57832 0.58338 0.59919 Alpha virt. eigenvalues -- 0.61592 0.62244 0.62416 0.63504 0.63613 Alpha virt. eigenvalues -- 0.64343 0.65077 0.66964 0.67936 0.68124 Alpha virt. eigenvalues -- 0.69128 0.69683 0.70482 0.72113 0.73406 Alpha virt. eigenvalues -- 0.75438 0.80387 0.83367 0.84014 0.85454 Alpha virt. eigenvalues -- 0.89152 0.89816 0.90928 0.94167 0.96020 Alpha virt. eigenvalues -- 0.97258 0.99839 1.01054 1.01320 1.04928 Alpha virt. eigenvalues -- 1.06423 1.07905 1.10926 1.13164 1.13862 Alpha virt. eigenvalues -- 1.18277 1.19263 1.21465 1.21946 1.22418 Alpha virt. eigenvalues -- 1.24058 1.25314 1.27542 1.29424 1.31050 Alpha virt. eigenvalues -- 1.33967 1.34542 1.35637 1.36380 1.38255 Alpha virt. eigenvalues -- 1.40727 1.43543 1.46983 1.48430 1.53009 Alpha virt. eigenvalues -- 1.57930 1.65804 1.68956 1.69738 1.71181 Alpha virt. eigenvalues -- 1.78199 1.78658 1.79421 1.80736 1.82126 Alpha virt. eigenvalues -- 1.84348 1.86463 1.86799 1.94918 1.96134 Alpha virt. eigenvalues -- 2.06226 2.08195 2.09714 2.11754 2.13334 Alpha virt. eigenvalues -- 2.14444 2.16260 2.17901 2.21304 2.22530 Alpha virt. eigenvalues -- 2.25163 2.26626 2.28861 2.29997 2.31439 Alpha virt. eigenvalues -- 2.33081 2.36281 2.36527 2.38143 2.40899 Alpha virt. eigenvalues -- 2.42070 2.45106 2.47977 2.52293 2.61785 Alpha virt. eigenvalues -- 2.66763 2.68818 2.70143 2.71647 2.73208 Alpha virt. eigenvalues -- 2.75317 2.76362 2.77197 2.79094 2.81787 Alpha virt. eigenvalues -- 2.82723 2.84795 2.88693 2.89691 2.94453 Alpha virt. eigenvalues -- 2.97414 3.11210 3.14293 3.16161 3.18483 Alpha virt. eigenvalues -- 3.21209 3.23852 3.25232 3.27957 3.31499 Alpha virt. eigenvalues -- 3.33172 3.34559 3.35237 3.36813 3.38710 Alpha virt. eigenvalues -- 3.42440 3.44129 3.47118 3.48804 3.49222 Alpha virt. eigenvalues -- 3.50112 3.52349 3.55290 3.56349 3.57031 Alpha virt. eigenvalues -- 3.57169 3.58534 3.60055 3.62193 3.63943 Alpha virt. eigenvalues -- 3.64471 3.65766 3.68587 3.72730 3.79279 Alpha virt. eigenvalues -- 3.80049 3.83853 3.87405 3.91503 4.03830 Alpha virt. eigenvalues -- 4.08117 4.11769 4.15662 4.16207 4.20107 Alpha virt. eigenvalues -- 4.22073 4.26182 4.26767 4.38267 4.43491 Alpha virt. eigenvalues -- 4.46191 4.49462 4.50704 23.59061 23.81450 Alpha virt. eigenvalues -- 23.82305 23.87183 23.93043 24.00064 24.01817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754206 0.032616 0.065735 0.018528 0.092707 -0.146150 2 C 0.032616 5.310437 0.014870 0.013217 -0.056591 0.114220 3 C 0.065735 0.014870 5.564151 -0.029343 0.036107 -0.158218 4 C 0.018528 0.013217 -0.029343 5.778492 0.154446 -0.078398 5 C 0.092707 -0.056591 0.036107 0.154446 4.843980 -0.030479 6 C -0.146150 0.114220 -0.158218 -0.078398 -0.030479 5.770043 7 C -0.006239 -0.001185 0.008717 0.010360 0.070623 0.050038 8 H 0.001860 0.000279 -0.000184 0.001347 0.020906 -0.046779 9 H 0.002051 -0.001083 0.003023 -0.005977 -0.009058 -0.038766 10 H -0.005339 0.000335 -0.001699 -0.004084 -0.005739 -0.027506 11 H 0.008676 -0.001094 0.000034 0.015553 -0.070279 0.424085 12 H -0.005257 -0.001550 -0.001533 -0.017554 0.003042 0.430626 13 H -0.007790 0.014537 -0.062057 0.396643 -0.023542 0.026174 14 H 0.012653 0.002133 -0.019205 0.413559 -0.040089 -0.019834 15 H 0.020865 -0.047184 0.426227 -0.028916 -0.004982 -0.002292 16 H -0.029359 -0.035712 0.434819 -0.072309 0.035785 0.008745 17 H -0.090730 0.476060 -0.065918 -0.012644 0.033577 0.007181 18 H -0.023144 0.418798 -0.043252 0.018092 -0.005364 -0.000004 19 H 0.393924 -0.051751 0.015826 -0.010890 -0.005747 0.000813 20 H 0.427807 -0.035154 0.008121 0.004092 -0.045585 -0.009143 7 8 9 10 11 12 1 C -0.006239 0.001860 0.002051 -0.005339 0.008676 -0.005257 2 C -0.001185 0.000279 -0.001083 0.000335 -0.001094 -0.001550 3 C 0.008717 -0.000184 0.003023 -0.001699 0.000034 -0.001533 4 C 0.010360 0.001347 -0.005977 -0.004084 0.015553 -0.017554 5 C 0.070623 0.020906 -0.009058 -0.005739 -0.070279 0.003042 6 C 0.050038 -0.046779 -0.038766 -0.027506 0.424085 0.430626 7 C 5.211093 0.399859 0.422049 0.416837 -0.030141 -0.047706 8 H 0.399859 0.523478 -0.023664 -0.023312 -0.004475 -0.004244 9 H 0.422049 -0.023664 0.531119 -0.028970 0.005681 -0.005711 10 H 0.416837 -0.023312 -0.028970 0.523735 -0.004657 0.004732 11 H -0.030141 -0.004475 0.005681 -0.004657 0.519071 -0.029234 12 H -0.047706 -0.004244 -0.005711 0.004732 -0.029234 0.470431 13 H -0.004191 -0.000073 -0.000032 0.000012 -0.000168 -0.000969 14 H 0.000991 0.000036 -0.000182 0.000538 -0.000172 0.000652 15 H 0.000449 -0.000000 0.000000 0.000001 0.000010 0.000009 16 H -0.000033 -0.000002 0.000010 0.000014 0.000006 0.000000 17 H -0.000227 -0.000000 0.000002 0.000004 0.000021 0.000192 18 H 0.000205 -0.000000 -0.000000 0.000002 -0.000030 0.000014 19 H -0.002787 0.000019 0.000004 0.000191 0.000123 0.000213 20 H 0.000799 -0.000022 0.000020 0.000011 0.002343 -0.000378 13 14 15 16 17 18 1 C -0.007790 0.012653 0.020865 -0.029359 -0.090730 -0.023144 2 C 0.014537 0.002133 -0.047184 -0.035712 0.476060 0.418798 3 C -0.062057 -0.019205 0.426227 0.434819 -0.065918 -0.043252 4 C 0.396643 0.413559 -0.028916 -0.072309 -0.012644 0.018092 5 C -0.023542 -0.040089 -0.004982 0.035785 0.033577 -0.005364 6 C 0.026174 -0.019834 -0.002292 0.008745 0.007181 -0.000004 7 C -0.004191 0.000991 0.000449 -0.000033 -0.000227 0.000205 8 H -0.000073 0.000036 -0.000000 -0.000002 -0.000000 -0.000000 9 H -0.000032 -0.000182 0.000000 0.000010 0.000002 -0.000000 10 H 0.000012 0.000538 0.000001 0.000014 0.000004 0.000002 11 H -0.000168 -0.000172 0.000010 0.000006 0.000021 -0.000030 12 H -0.000969 0.000652 0.000009 0.000000 0.000192 0.000014 13 H 0.467060 -0.017874 -0.007576 0.005239 0.001462 -0.000158 14 H -0.017874 0.478005 0.000636 -0.008094 -0.000218 -0.000171 15 H -0.007576 0.000636 0.542477 -0.031427 -0.007662 0.000305 16 H 0.005239 -0.008094 -0.031427 0.548779 0.006129 -0.007700 17 H 0.001462 -0.000218 -0.007662 0.006129 0.541713 -0.032330 18 H -0.000158 -0.000171 0.000305 -0.007700 -0.032330 0.544008 19 H 0.000080 -0.000449 -0.000205 0.001136 0.004923 -0.008134 20 H -0.000470 0.000044 -0.000162 -0.000231 -0.007630 0.001196 19 20 1 C 0.393924 0.427807 2 C -0.051751 -0.035154 3 C 0.015826 0.008121 4 C -0.010890 0.004092 5 C -0.005747 -0.045585 6 C 0.000813 -0.009143 7 C -0.002787 0.000799 8 H 0.000019 -0.000022 9 H 0.000004 0.000020 10 H 0.000191 0.000011 11 H 0.000123 0.002343 12 H 0.000213 -0.000378 13 H 0.000080 -0.000470 14 H -0.000449 0.000044 15 H -0.000205 -0.000162 16 H 0.001136 -0.000231 17 H 0.004923 -0.007630 18 H -0.008134 0.001196 19 H 0.468405 -0.018675 20 H -0.018675 0.480516 Mulliken charges: 1 1 C -0.517619 2 C -0.166198 3 C -0.196221 4 C -0.564214 5 C 1.006284 6 C -0.274357 7 C -0.499511 8 H 0.154973 9 H 0.149483 10 H 0.154895 11 H 0.164648 12 H 0.204226 13 H 0.213694 14 H 0.197040 15 H 0.139426 16 H 0.144205 17 H 0.146094 18 H 0.137667 19 H 0.212981 20 H 0.192502 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112136 2 C 0.117563 3 C 0.087411 4 C -0.153480 5 C 1.006284 6 C 0.094517 7 C -0.040160 Electronic spatial extent (au): = 939.1062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8313 Y= -0.6335 Z= 0.4174 Tot= 1.1255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5906 YY= -36.4821 ZZ= -38.8779 XY= 0.0860 XZ= -1.1848 YZ= 0.9141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3930 YY= -0.4986 ZZ= -2.8944 XY= 0.0860 XZ= -1.1848 YZ= 0.9141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8630 YYY= -2.1099 ZZZ= 1.7863 XYY= 1.9698 XXY= -2.6974 XXZ= 1.7986 XZZ= -0.2652 YZZ= -0.5971 YYZ= 0.6344 XYZ= 2.3737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.3725 YYYY= -254.6512 ZZZZ= -93.3372 XXXY= 4.9867 XXXZ= -8.4640 YYYX= -1.1941 YYYZ= 0.2549 ZZZX= -4.5060 ZZZY= 5.1311 XXYY= -186.1872 XXZZ= -156.6724 YYZZ= -58.6638 XXYZ= 2.0220 YYXZ= -0.2340 ZZXY= 0.0335 N-N= 3.060161291991D+02 E-N=-1.235608296348D+03 KE= 2.723551762837D+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 0.026034570 0.016493741 -0.002538662 2 6 -0.009178442 -0.002985614 0.017611963 3 6 0.004011824 -0.010995680 0.017296265 4 6 -0.010660699 -0.026138756 -0.022899144 5 6 -0.025443742 0.049096954 0.007604436 6 6 -0.012840021 -0.031453069 0.006407893 7 6 0.023008842 -0.001049341 -0.006571223 8 1 -0.003897560 -0.007601969 0.013132967 9 1 -0.010534529 -0.003829957 -0.009192648 10 1 -0.002145460 0.014439011 0.003216557 11 1 0.009068064 0.004036661 0.011581457 12 1 0.001209247 -0.012413838 0.004177477 13 1 0.001347599 -0.007630741 -0.010887140 14 1 -0.010749312 0.010538091 0.000396284 15 1 -0.001404663 -0.005412090 -0.015615989 16 1 -0.003818678 0.013861021 0.002557730 17 1 0.004324773 -0.012833815 -0.005825676 18 1 0.007399107 0.013171263 -0.006520752 19 1 -0.000830820 0.009008741 0.000256422 20 1 0.015099899 -0.008300614 -0.004188217 ------------------------------------------------------------------- Cartesian Forces: Max 0.049096954 RMS 0.013456444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039876378 RMS 0.008340978 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00271 0.00342 0.00415 0.00462 Eigenvalues --- 0.02436 0.02732 0.04129 0.04404 0.04918 Eigenvalues --- 0.05124 0.05337 0.05462 0.05520 0.05530 Eigenvalues --- 0.05862 0.05963 0.06206 0.07062 0.07093 Eigenvalues --- 0.07893 0.07906 0.08793 0.09069 0.09750 Eigenvalues --- 0.11321 0.12639 0.16000 0.16000 0.16000 Eigenvalues --- 0.20654 0.21217 0.21956 0.22281 0.26624 Eigenvalues --- 0.26799 0.27861 0.28139 0.28267 0.28528 Eigenvalues --- 0.29233 0.31896 0.31898 0.31947 0.31972 Eigenvalues --- 0.32100 0.32103 0.32106 0.32106 0.32112 Eigenvalues --- 0.32113 0.32113 0.32130 0.32133 RFO step: Lambda=-3.23503216D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.05096777 RMS(Int)= 0.00188493 Iteration 2 RMS(Cart)= 0.00289389 RMS(Int)= 0.00075961 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00075960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90383 0.00209 0.00000 0.01060 0.01044 2.91427 R2 2.92313 -0.03553 0.00000 -0.11902 -0.11866 2.80448 R3 2.10639 -0.00851 0.00000 -0.02334 -0.02334 2.08304 R4 2.10637 -0.01434 0.00000 -0.03936 -0.03936 2.06701 R5 2.90716 -0.00724 0.00000 -0.01483 -0.01527 2.89189 R6 2.11034 -0.01457 0.00000 -0.04024 -0.04024 2.07010 R7 2.10895 -0.01643 0.00000 -0.04526 -0.04526 2.06369 R8 2.90401 0.00008 0.00000 0.00493 0.00480 2.90881 R9 2.10940 -0.01656 0.00000 -0.04566 -0.04566 2.06374 R10 2.11030 -0.01447 0.00000 -0.03995 -0.03995 2.07035 R11 2.92283 -0.03170 0.00000 -0.10677 -0.10638 2.81645 R12 2.10651 -0.01059 0.00000 -0.02908 -0.02908 2.07742 R13 2.10601 -0.01300 0.00000 -0.03565 -0.03565 2.07036 R14 2.91836 -0.03988 0.00000 -0.12331 -0.12331 2.79506 R15 2.89519 0.00516 0.00000 0.01541 0.01541 2.91060 R16 2.10650 -0.01499 0.00000 -0.04115 -0.04115 2.06535 R17 2.10655 -0.01086 0.00000 -0.02982 -0.02982 2.07674 R18 2.10661 -0.01541 0.00000 -0.04230 -0.04230 2.06432 R19 2.10607 -0.01448 0.00000 -0.03973 -0.03973 2.06633 R20 2.10637 -0.01494 0.00000 -0.04101 -0.04101 2.06537 A1 1.78409 0.00808 0.00000 0.03208 0.03269 1.81678 A2 1.94580 -0.00072 0.00000 0.00041 0.00053 1.94633 A3 1.96149 0.00500 0.00000 0.05862 0.05884 2.02033 A4 1.89587 -0.00187 0.00000 -0.01533 -0.01607 1.87980 A5 1.95389 -0.00827 0.00000 -0.04579 -0.04755 1.90634 A6 1.91859 -0.00198 0.00000 -0.02878 -0.02997 1.88862 A7 1.83802 -0.00777 0.00000 -0.02956 -0.02957 1.80845 A8 1.90992 -0.00204 0.00000 -0.01008 -0.00981 1.90010 A9 1.96065 0.00539 0.00000 0.01301 0.01306 1.97371 A10 1.90559 0.00502 0.00000 0.02542 0.02520 1.93079 A11 1.96114 0.00116 0.00000 0.00504 0.00506 1.96620 A12 1.88761 -0.00178 0.00000 -0.00371 -0.00386 1.88375 A13 1.83580 -0.00970 0.00000 -0.02851 -0.02865 1.80715 A14 1.95949 0.00194 0.00000 0.01638 0.01645 1.97593 A15 1.90745 0.00500 0.00000 0.00948 0.00926 1.91671 A16 1.96062 0.00603 0.00000 0.01740 0.01761 1.97822 A17 1.91313 -0.00095 0.00000 -0.00923 -0.00920 1.90394 A18 1.88666 -0.00230 0.00000 -0.00602 -0.00611 1.88055 A19 1.78549 0.00964 0.00000 0.04373 0.04408 1.82957 A20 1.94168 0.00363 0.00000 0.03066 0.03141 1.97309 A21 1.96464 0.00029 0.00000 0.02798 0.02728 1.99193 A22 1.90093 -0.00743 0.00000 -0.06541 -0.06634 1.83460 A23 1.94664 -0.00383 0.00000 -0.00343 -0.00551 1.94113 A24 1.92023 -0.00196 0.00000 -0.03164 -0.03299 1.88724 A25 1.93568 -0.00025 0.00000 -0.00491 -0.00725 1.92843 A26 2.14437 -0.00064 0.00000 0.02154 0.01771 2.16208 A27 2.14233 0.00294 0.00000 0.03143 0.02783 2.17017 A28 1.94420 0.00781 0.00000 0.02944 0.02902 1.97322 A29 1.90142 -0.00210 0.00000 0.00196 0.00082 1.90223 A30 1.89725 -0.00823 0.00000 -0.06366 -0.06361 1.83364 A31 1.91235 0.00099 0.00000 0.02870 0.02813 1.94048 A32 1.92568 -0.00019 0.00000 -0.00359 -0.00333 1.92235 A33 1.88169 0.00145 0.00000 0.00591 0.00555 1.88724 A34 1.93542 -0.00459 0.00000 -0.02572 -0.02573 1.90969 A35 1.94330 0.00172 0.00000 0.01066 0.01064 1.95393 A36 1.93769 0.00055 0.00000 0.00341 0.00333 1.94101 A37 1.87725 0.00129 0.00000 0.00535 0.00540 1.88265 A38 1.88145 0.00134 0.00000 0.00299 0.00293 1.88438 A39 1.88620 -0.00020 0.00000 0.00384 0.00376 1.88996 D1 -0.52826 -0.00286 0.00000 -0.02479 -0.02449 -0.55275 D2 1.51806 -0.00217 0.00000 -0.01592 -0.01546 1.50260 D3 -2.66831 -0.00231 0.00000 -0.01905 -0.01864 -2.68695 D4 1.49418 -0.00096 0.00000 -0.02495 -0.02497 1.46921 D5 -2.74269 -0.00026 0.00000 -0.01609 -0.01593 -2.75862 D6 -0.64587 -0.00041 0.00000 -0.01921 -0.01912 -0.66499 D7 -2.62593 -0.00036 0.00000 -0.01848 -0.01902 -2.64495 D8 -0.57961 0.00034 0.00000 -0.00962 -0.00999 -0.58959 D9 1.51721 0.00019 0.00000 -0.01274 -0.01317 1.50404 D10 0.20094 0.00287 0.00000 0.05294 0.05286 0.25381 D11 -2.58135 -0.00357 0.00000 -0.08931 -0.08826 -2.66961 D12 -1.85742 0.00048 0.00000 0.04305 0.04308 -1.81435 D13 1.64347 -0.00596 0.00000 -0.09921 -0.09804 1.54542 D14 2.30390 0.00956 0.00000 0.11905 0.11757 2.42147 D15 -0.47840 0.00312 0.00000 -0.02321 -0.02355 -0.50195 D16 0.68287 -0.00642 0.00000 -0.04097 -0.04108 0.64179 D17 2.82012 -0.00426 0.00000 -0.02883 -0.02903 2.79110 D18 -1.36986 -0.00255 0.00000 -0.01953 -0.01959 -1.38945 D19 -1.36639 -0.00235 0.00000 -0.02585 -0.02569 -1.39208 D20 0.77087 -0.00020 0.00000 -0.01372 -0.01364 0.75723 D21 2.86407 0.00152 0.00000 -0.00441 -0.00420 2.85986 D22 2.82261 -0.00425 0.00000 -0.04160 -0.04163 2.78098 D23 -1.32333 -0.00210 0.00000 -0.02946 -0.02958 -1.35290 D24 0.76987 -0.00038 0.00000 -0.02016 -0.02014 0.74973 D25 -0.52770 0.00003 0.00000 0.04034 0.04029 -0.48742 D26 1.49958 -0.00178 0.00000 0.00158 0.00162 1.50120 D27 -2.61915 -0.00138 0.00000 0.00430 0.00374 -2.61541 D28 -2.66423 0.00053 0.00000 0.02888 0.02902 -2.63521 D29 -0.63695 -0.00129 0.00000 -0.00989 -0.00965 -0.64659 D30 1.52751 -0.00088 0.00000 -0.00717 -0.00753 1.51999 D31 1.52118 0.00015 0.00000 0.03145 0.03164 1.55282 D32 -2.73473 -0.00166 0.00000 -0.00732 -0.00702 -2.74175 D33 -0.57027 -0.00126 0.00000 -0.00460 -0.00490 -0.57517 D34 0.20095 -0.00109 0.00000 -0.05555 -0.05584 0.14511 D35 2.98374 0.00447 0.00000 0.08414 0.08357 3.06731 D36 -1.85558 -0.00690 0.00000 -0.08453 -0.08337 -1.93895 D37 0.92721 -0.00133 0.00000 0.05515 0.05604 0.98325 D38 2.30493 0.00304 0.00000 0.00146 0.00102 2.30595 D39 -1.19546 0.00861 0.00000 0.14115 0.14043 -1.05504 D40 -2.39347 0.00093 0.00000 0.03567 0.03649 -2.35698 D41 -0.28190 0.00574 0.00000 0.09149 0.09224 -0.18966 D42 1.76426 0.00169 0.00000 0.06398 0.06513 1.82939 D43 1.14933 -0.00550 0.00000 -0.11564 -0.11663 1.03270 D44 -3.02228 -0.00069 0.00000 -0.05981 -0.06088 -3.08316 D45 -0.97613 -0.00474 0.00000 -0.08732 -0.08798 -1.06411 D46 3.09675 0.00264 0.00000 0.03414 0.03445 3.13120 D47 -1.09685 0.00234 0.00000 0.03077 0.03101 -1.06584 D48 1.00558 0.00363 0.00000 0.04515 0.04543 1.05101 D49 0.99158 -0.00042 0.00000 -0.00640 -0.00663 0.98495 D50 3.08116 -0.00072 0.00000 -0.00978 -0.01007 3.07110 D51 -1.09959 0.00057 0.00000 0.00460 0.00435 -1.09524 D52 -1.07755 -0.00269 0.00000 -0.02913 -0.02912 -1.10668 D53 1.01203 -0.00299 0.00000 -0.03250 -0.03256 0.97947 D54 3.11446 -0.00170 0.00000 -0.01813 -0.01815 3.09632 Item Value Threshold Converged? Maximum Force 0.039876 0.000450 NO RMS Force 0.008341 0.000300 NO Maximum Displacement 0.181291 0.001800 NO RMS Displacement 0.053182 0.001200 NO Predicted change in Energy=-1.980250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034925 0.053965 0.004418 2 6 0 0.006412 0.005443 1.545555 3 6 0 1.486803 -0.003275 1.933182 4 6 0 2.137083 0.927219 0.893617 5 6 0 1.264665 0.822843 -0.310246 6 6 0 1.446980 1.617619 -1.544251 7 6 0 2.823204 1.403501 -2.201857 8 1 0 2.889874 2.007550 -3.109598 9 1 0 3.642524 1.699478 -1.540979 10 1 0 2.969255 0.357135 -2.481708 11 1 0 0.636543 1.385438 -2.239801 12 1 0 1.337223 2.664493 -1.228461 13 1 0 2.101140 1.987262 1.182638 14 1 0 3.175731 0.674267 0.653757 15 1 0 1.663568 0.309513 2.964477 16 1 0 1.895616 -1.012915 1.815686 17 1 0 -0.485063 0.910251 1.919439 18 1 0 -0.535949 -0.857892 1.936822 19 1 0 0.148766 -0.952820 -0.429734 20 1 0 -0.823361 0.536564 -0.471901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542164 0.000000 3 C 2.414820 1.530323 0.000000 4 C 2.443832 2.411318 1.539278 0.000000 5 C 1.484065 2.386492 2.400997 1.490400 0.000000 6 C 2.614822 3.771108 3.836851 2.626042 1.479080 7 C 3.803077 4.892032 4.567661 3.206176 2.518809 8 H 4.654495 5.830372 5.607286 4.214207 3.446912 9 H 4.255672 5.061399 4.429029 2.964793 2.817340 10 H 3.857853 5.012083 4.671060 3.522829 2.799599 11 H 2.677926 4.078035 4.479425 3.504267 2.105761 12 H 3.167149 4.066543 4.139486 2.856766 2.059140 13 H 3.065141 2.906407 2.214264 1.099326 2.069847 14 H 3.266661 3.359645 2.224515 1.095585 2.145588 15 H 3.388175 2.202718 1.092086 2.212292 3.338629 16 H 2.807329 2.163127 1.095585 2.161628 2.878836 17 H 2.161231 1.095451 2.173241 2.815714 2.835610 18 H 2.211689 1.092059 2.195884 3.379348 3.334126 19 H 1.102299 2.200068 2.876690 3.039606 2.100592 20 H 1.093817 2.245159 3.378270 3.283516 2.113750 6 7 8 9 10 6 C 0.000000 7 C 1.540221 0.000000 8 H 2.164324 1.092389 0.000000 9 H 2.197072 1.093457 1.766906 0.000000 10 H 2.187457 1.092946 1.767602 1.772046 0.000000 11 H 1.092934 2.187064 2.494207 3.102079 2.560756 12 H 1.098961 2.178472 2.526060 2.518598 3.091611 13 H 2.828514 3.509553 4.364151 3.142734 4.103459 14 H 2.951225 2.968263 4.002774 2.466945 3.158218 15 H 4.699647 5.406715 6.425071 5.113453 5.600715 16 H 4.290707 4.779135 5.862609 4.655745 4.636521 17 H 4.028686 5.307824 6.155118 5.443744 5.622129 18 H 4.709357 5.790205 6.738945 6.007902 5.769415 19 H 3.087826 3.980614 4.843463 4.525030 3.725820 20 H 2.733691 4.128166 4.786372 4.737027 4.295981 11 12 13 14 15 11 H 0.000000 12 H 1.774752 0.000000 13 H 3.770985 2.618322 0.000000 14 H 3.914832 3.299069 1.777194 0.000000 15 H 5.412661 4.820079 2.486214 2.785518 0.000000 16 H 4.876919 4.806450 3.073118 2.415648 1.767026 17 H 4.333945 4.038238 2.896769 3.880599 2.463657 18 H 4.883795 5.092641 3.951953 4.215487 2.693841 19 H 2.996952 3.890418 3.880153 3.603315 3.925401 20 H 2.444868 3.125474 3.659881 4.156777 4.247948 16 17 18 19 20 16 H 0.000000 17 H 3.062183 0.000000 18 H 2.439511 1.768960 0.000000 19 H 2.845524 3.064536 2.465448 0.000000 20 H 3.876439 2.443889 2.798046 1.779065 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752928 -1.221697 -0.266193 2 6 0 2.078722 -0.526860 0.104946 3 6 0 1.804676 0.950536 -0.185036 4 6 0 0.334941 1.133554 0.234202 5 6 0 -0.285630 -0.208186 0.044680 6 6 0 -1.680167 -0.541334 0.407937 7 6 0 -2.718582 0.330334 -0.322933 8 1 0 -3.723804 0.028374 -0.020174 9 1 0 -2.601248 1.391286 -0.085737 10 1 0 -2.642704 0.210791 -1.406669 11 1 0 -1.852913 -1.603768 0.218469 12 1 0 -1.740770 -0.373052 1.492245 13 1 0 0.217058 1.355316 1.304456 14 1 0 -0.200564 1.901972 -0.334195 15 1 0 2.489663 1.625135 0.333000 16 1 0 1.897076 1.141477 -1.259889 17 1 0 2.272941 -0.681117 1.171950 18 1 0 2.935080 -0.913025 -0.451938 19 1 0 0.698047 -1.437664 -1.345734 20 1 0 0.530805 -2.143814 0.278598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5102527 1.6946265 1.4170524 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 311.4823427147 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.752928 -1.221697 -0.266193 2 C 2 1.9255 1.100 2.078722 -0.526860 0.104946 3 C 3 1.9255 1.100 1.804676 0.950536 -0.185036 4 C 4 1.9255 1.100 0.334941 1.133554 0.234202 5 C 5 1.9255 1.100 -0.285630 -0.208186 0.044680 6 C 6 1.9255 1.100 -1.680167 -0.541334 0.407937 7 C 7 1.9255 1.100 -2.718582 0.330334 -0.322933 8 H 8 1.4430 1.100 -3.723804 0.028374 -0.020174 9 H 9 1.4430 1.100 -2.601248 1.391286 -0.085737 10 H 10 1.4430 1.100 -2.642704 0.210791 -1.406669 11 H 11 1.4430 1.100 -1.852913 -1.603768 0.218469 12 H 12 1.4430 1.100 -1.740770 -0.373052 1.492245 13 H 13 1.4430 1.100 0.217058 1.355316 1.304456 14 H 14 1.4430 1.100 -0.200564 1.901972 -0.334195 15 H 15 1.4430 1.100 2.489663 1.625135 0.333000 16 H 16 1.4430 1.100 1.897076 1.141477 -1.259889 17 H 17 1.4430 1.100 2.272941 -0.681117 1.171950 18 H 18 1.4430 1.100 2.935080 -0.913025 -0.451938 19 H 19 1.4430 1.100 0.698047 -1.437664 -1.345734 20 H 20 1.4430 1.100 0.530805 -2.143814 0.278598 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.23D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999943 -0.010550 -0.001258 -0.000821 Ang= -1.22 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= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1437. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1435 188. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1437. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1359 353. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.445256060 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0055 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 0.008962220 0.013425392 0.002819652 2 6 -0.003774260 -0.003237488 0.003777182 3 6 0.002031865 -0.001211463 0.002697843 4 6 -0.004326844 -0.016708855 -0.010450951 5 6 -0.009609017 0.016986563 0.008940257 6 6 -0.001352364 -0.020403300 0.001038465 7 6 0.007739300 0.002590739 -0.002004402 8 1 -0.001422321 -0.000599921 0.001806936 9 1 -0.002310620 -0.000243634 -0.001101360 10 1 -0.001621259 0.001709111 0.000712336 11 1 0.001668087 0.002514765 0.000398157 12 1 0.000488888 0.000466500 0.000975254 13 1 0.002045910 0.000991928 -0.000086844 14 1 0.000544338 0.006023652 0.000473655 15 1 0.000169583 0.000523276 -0.002795768 16 1 -0.000081405 0.002114648 0.000800365 17 1 0.000740090 -0.001874532 -0.000656036 18 1 0.000315386 0.001676539 -0.002359184 19 1 0.000496266 0.000361797 -0.002374314 20 1 -0.000703844 -0.005105717 -0.002611242 ------------------------------------------------------------------- Cartesian Forces: Max 0.020403300 RMS 0.005499572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825808 RMS 0.002081329 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-02 DEPred=-1.98D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4208D+00 Trust test= 1.03D+00 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00261 0.00342 0.00363 0.00432 Eigenvalues --- 0.02288 0.02814 0.03902 0.04324 0.04603 Eigenvalues --- 0.05144 0.05263 0.05306 0.05397 0.05635 Eigenvalues --- 0.05667 0.06005 0.06177 0.06824 0.06860 Eigenvalues --- 0.08340 0.08478 0.09000 0.09536 0.09893 Eigenvalues --- 0.11369 0.12820 0.15901 0.16000 0.16029 Eigenvalues --- 0.20556 0.21147 0.21931 0.23774 0.24806 Eigenvalues --- 0.26669 0.27783 0.27915 0.28262 0.28489 Eigenvalues --- 0.29222 0.31730 0.31897 0.31923 0.31962 Eigenvalues --- 0.32046 0.32102 0.32104 0.32109 0.32110 Eigenvalues --- 0.32113 0.32124 0.32132 0.33198 RFO step: Lambda=-5.07602172D-03 EMin= 2.29571669D-03 Quartic linear search produced a step of 0.30881. Iteration 1 RMS(Cart)= 0.07466612 RMS(Int)= 0.00645163 Iteration 2 RMS(Cart)= 0.00950644 RMS(Int)= 0.00173772 Iteration 3 RMS(Cart)= 0.00008416 RMS(Int)= 0.00173687 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00173687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91427 0.00009 0.00322 -0.00060 0.00230 2.91657 R2 2.80448 -0.00883 -0.03664 -0.00396 -0.03893 2.76555 R3 2.08304 0.00066 -0.00721 0.01090 0.00369 2.08673 R4 2.06701 -0.00057 -0.01215 0.01176 -0.00039 2.06662 R5 2.89189 0.00119 -0.00472 0.01778 0.01117 2.90306 R6 2.07010 -0.00211 -0.01243 0.00602 -0.00641 2.06369 R7 2.06369 -0.00232 -0.01398 0.00698 -0.00700 2.05669 R8 2.90881 -0.00078 0.00148 -0.00158 -0.00085 2.90797 R9 2.06374 -0.00246 -0.01410 0.00659 -0.00751 2.05623 R10 2.07035 -0.00207 -0.01234 0.00608 -0.00626 2.06409 R11 2.81645 -0.00799 -0.03285 -0.00414 -0.03555 2.78090 R12 2.07742 0.00087 -0.00898 0.01376 0.00478 2.08221 R13 2.07036 -0.00098 -0.01101 0.00884 -0.00217 2.06819 R14 2.79506 -0.00862 -0.03808 0.00613 -0.03195 2.76311 R15 2.91060 0.00189 0.00476 0.00255 0.00730 2.91790 R16 2.06535 -0.00202 -0.01271 0.00675 -0.00596 2.05938 R17 2.07674 0.00067 -0.00921 0.01323 0.00403 2.08076 R18 2.06432 -0.00192 -0.01306 0.00755 -0.00551 2.05880 R19 2.06633 -0.00247 -0.01227 0.00449 -0.00778 2.05856 R20 2.06537 -0.00204 -0.01266 0.00661 -0.00605 2.05932 A1 1.81678 0.00232 0.01009 0.00781 0.01976 1.83653 A2 1.94633 0.00019 0.00016 -0.01506 -0.01492 1.93141 A3 2.02033 0.00127 0.01817 0.01509 0.03084 2.05118 A4 1.87980 -0.00219 -0.00496 -0.03421 -0.03993 1.83987 A5 1.90634 0.00023 -0.01468 0.05463 0.03677 1.94312 A6 1.88862 -0.00191 -0.00926 -0.02814 -0.03667 1.85195 A7 1.80845 -0.00306 -0.00913 0.00045 -0.00902 1.79943 A8 1.90010 -0.00041 -0.00303 -0.00079 -0.00372 1.89638 A9 1.97371 0.00130 0.00403 -0.01020 -0.00591 1.96780 A10 1.93079 0.00156 0.00778 -0.00318 0.00466 1.93545 A11 1.96620 0.00111 0.00156 0.01049 0.01202 1.97822 A12 1.88375 -0.00051 -0.00119 0.00272 0.00134 1.88510 A13 1.80715 -0.00096 -0.00885 0.01300 0.00342 1.81057 A14 1.97593 0.00051 0.00508 0.00103 0.00634 1.98227 A15 1.91671 0.00084 0.00286 0.00178 0.00479 1.92150 A16 1.97822 0.00081 0.00544 -0.01333 -0.00754 1.97069 A17 1.90394 -0.00114 -0.00284 -0.00471 -0.00746 1.89648 A18 1.88055 -0.00012 -0.00189 0.00232 0.00021 1.88076 A19 1.82957 0.00118 0.01361 -0.00206 0.01348 1.84305 A20 1.97309 0.00070 0.00970 -0.01627 -0.00644 1.96665 A21 1.99193 0.00134 0.00843 0.01845 0.02530 2.01723 A22 1.83460 -0.00073 -0.02049 0.01441 -0.00696 1.82764 A23 1.94113 -0.00008 -0.00170 0.01957 0.01569 1.95682 A24 1.88724 -0.00245 -0.01019 -0.03185 -0.04191 1.84533 A25 1.92843 0.00126 -0.00224 0.01021 0.00373 1.93217 A26 2.16208 -0.00162 0.00547 0.01016 0.00415 2.16623 A27 2.17017 0.00095 0.00859 0.01751 0.01460 2.18477 A28 1.97322 0.00454 0.00896 0.01966 0.02799 2.00121 A29 1.90223 0.00009 0.00025 0.02628 0.02547 1.92770 A30 1.83364 -0.00234 -0.01964 -0.00182 -0.02107 1.81257 A31 1.94048 -0.00081 0.00869 -0.00197 0.00549 1.94597 A32 1.92235 -0.00209 -0.00103 -0.02997 -0.03075 1.89160 A33 1.88724 0.00040 0.00171 -0.01335 -0.01167 1.87557 A34 1.90969 -0.00169 -0.00795 -0.00394 -0.01194 1.89775 A35 1.95393 -0.00026 0.00329 -0.00517 -0.00189 1.95204 A36 1.94101 -0.00144 0.00103 -0.01244 -0.01149 1.92953 A37 1.88265 0.00101 0.00167 0.00574 0.00741 1.89006 A38 1.88438 0.00132 0.00090 0.00702 0.00781 1.89219 A39 1.88996 0.00122 0.00116 0.00985 0.01099 1.90095 D1 -0.55275 0.00069 -0.00756 0.03728 0.02986 -0.52289 D2 1.50260 0.00072 -0.00477 0.03350 0.02896 1.53155 D3 -2.68695 0.00063 -0.00576 0.02986 0.02436 -2.66259 D4 1.46921 -0.00049 -0.00771 -0.00555 -0.01296 1.45625 D5 -2.75862 -0.00046 -0.00492 -0.00934 -0.01387 -2.77249 D6 -0.66499 -0.00056 -0.00590 -0.01298 -0.01846 -0.68345 D7 -2.64495 -0.00193 -0.00587 -0.04484 -0.05155 -2.69649 D8 -0.58959 -0.00190 -0.00308 -0.04863 -0.05245 -0.64205 D9 1.50404 -0.00200 -0.00407 -0.05227 -0.05705 1.44699 D10 0.25381 0.00055 0.01632 -0.01657 -0.00085 0.25295 D11 -2.66961 -0.00246 -0.02726 -0.19963 -0.22574 -2.89535 D12 -1.81435 0.00018 0.01330 0.01248 0.02482 -1.78953 D13 1.54542 -0.00283 -0.03028 -0.17058 -0.20007 1.34535 D14 2.42147 0.00355 0.03631 0.03552 0.07160 2.49306 D15 -0.50195 0.00055 -0.00727 -0.14753 -0.15329 -0.65524 D16 0.64179 -0.00243 -0.01269 -0.03847 -0.05134 0.59045 D17 2.79110 -0.00178 -0.00896 -0.04553 -0.05469 2.73640 D18 -1.38945 -0.00099 -0.00605 -0.04061 -0.04668 -1.43613 D19 -1.39208 -0.00100 -0.00793 -0.03633 -0.04426 -1.43634 D20 0.75723 -0.00035 -0.00421 -0.04340 -0.04761 0.70962 D21 2.85986 0.00043 -0.00130 -0.03847 -0.03959 2.82027 D22 2.78098 -0.00222 -0.01286 -0.04478 -0.05782 2.72316 D23 -1.35290 -0.00157 -0.00913 -0.05185 -0.06116 -1.41407 D24 0.74973 -0.00079 -0.00622 -0.04693 -0.05315 0.69658 D25 -0.48742 0.00064 0.01244 0.02702 0.03948 -0.44793 D26 1.50120 0.00080 0.00050 0.03513 0.03593 1.53713 D27 -2.61541 -0.00087 0.00115 -0.00682 -0.00621 -2.62161 D28 -2.63521 0.00019 0.00896 0.02459 0.03371 -2.60150 D29 -0.64659 0.00035 -0.00298 0.03271 0.03016 -0.61644 D30 1.51999 -0.00132 -0.00233 -0.00925 -0.01198 1.50800 D31 1.55282 0.00061 0.00977 0.03360 0.04339 1.59621 D32 -2.74175 0.00077 -0.00217 0.04171 0.03983 -2.70191 D33 -0.57517 -0.00090 -0.00151 -0.00024 -0.00231 -0.57747 D34 0.14511 -0.00041 -0.01724 -0.00523 -0.02238 0.12273 D35 3.06731 0.00222 0.02581 0.17774 0.20381 -3.01206 D36 -1.93895 -0.00142 -0.02575 0.00757 -0.01804 -1.95700 D37 0.98325 0.00122 0.01730 0.19053 0.20815 1.19139 D38 2.30595 0.00194 0.00031 0.02725 0.02776 2.33370 D39 -1.05504 0.00457 0.04337 0.21021 0.25395 -0.80109 D40 -2.35698 -0.00021 0.01127 -0.00514 0.00647 -2.35051 D41 -0.18966 0.00200 0.02848 0.02584 0.05535 -0.13431 D42 1.82939 0.00131 0.02011 0.02168 0.04253 1.87192 D43 1.03270 -0.00360 -0.03602 -0.21223 -0.24930 0.78340 D44 -3.08316 -0.00138 -0.01880 -0.18125 -0.20042 2.99960 D45 -1.06411 -0.00207 -0.02717 -0.18541 -0.21325 -1.27735 D46 3.13120 0.00134 0.01064 0.01511 0.02600 -3.12599 D47 -1.06584 0.00131 0.00958 0.01640 0.02619 -1.03965 D48 1.05101 0.00168 0.01403 0.01665 0.03087 1.08188 D49 0.98495 -0.00152 -0.00205 -0.03244 -0.03456 0.95039 D50 3.07110 -0.00154 -0.00311 -0.03114 -0.03437 3.03673 D51 -1.09524 -0.00117 0.00134 -0.03089 -0.02969 -1.12493 D52 -1.10668 -0.00013 -0.00899 0.00524 -0.00383 -1.11050 D53 0.97947 -0.00015 -0.01006 0.00654 -0.00363 0.97584 D54 3.09632 0.00022 -0.00560 0.00678 0.00105 3.09737 Item Value Threshold Converged? Maximum Force 0.008826 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.289023 0.001800 NO RMS Displacement 0.081344 0.001200 NO Predicted change in Energy=-5.905939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009330 0.153362 0.032014 2 6 0 0.011451 -0.020573 1.565421 3 6 0 1.511841 -0.022481 1.895320 4 6 0 2.114189 0.947028 0.863220 5 6 0 1.191825 0.927668 -0.283271 6 6 0 1.432936 1.579893 -1.569512 7 6 0 2.852199 1.372230 -2.141153 8 1 0 2.930666 1.908475 -3.086263 9 1 0 3.619870 1.751814 -1.467907 10 1 0 3.038183 0.314992 -2.328763 11 1 0 0.666581 1.295462 -2.290219 12 1 0 1.299874 2.650866 -1.351077 13 1 0 2.108720 1.993134 1.209222 14 1 0 3.146418 0.738474 0.565216 15 1 0 1.731984 0.261689 2.922340 16 1 0 1.931713 -1.016756 1.727448 17 1 0 -0.486412 0.837946 2.021130 18 1 0 -0.503449 -0.921450 1.893771 19 1 0 0.127679 -0.819377 -0.472348 20 1 0 -0.900999 0.603245 -0.413534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543381 0.000000 3 C 2.411803 1.536232 0.000000 4 C 2.414569 2.418852 1.538831 0.000000 5 C 1.463464 2.389583 2.398219 1.471588 0.000000 6 C 2.584571 3.796040 3.818232 2.604383 1.462173 7 C 3.794291 4.873238 4.476036 3.122774 2.531048 8 H 4.631160 5.820757 5.527913 4.146014 3.441266 9 H 4.239800 5.036182 4.347781 2.889448 2.824532 10 H 3.858332 4.943520 4.504053 3.382601 2.822844 11 H 2.674699 4.126391 4.468801 3.487285 2.106892 12 H 3.140777 4.159637 4.210797 2.910204 2.030098 13 H 3.042486 2.929238 2.211267 1.101856 2.050232 14 H 3.253522 3.377067 2.240551 1.094439 2.139196 15 H 3.376077 2.209329 1.088110 2.203575 3.318319 16 H 2.830428 2.169341 1.092271 2.153285 2.893304 17 H 2.157046 1.092059 2.179262 2.848821 2.852156 18 H 2.205791 1.088354 2.206704 3.377169 3.321551 19 H 1.104252 2.191826 2.856012 2.974920 2.054342 20 H 1.093609 2.266711 3.397667 3.292362 2.121823 6 7 8 9 10 6 C 0.000000 7 C 1.544087 0.000000 8 H 2.156779 1.089471 0.000000 9 H 2.196033 1.089342 1.765962 0.000000 10 H 2.180196 1.089743 1.767640 1.773102 0.000000 11 H 1.089779 2.192039 2.477004 3.099415 2.566574 12 H 1.101091 2.160751 2.494293 2.490849 3.071465 13 H 2.889432 3.487592 4.374237 3.083639 4.024600 14 H 2.863751 2.795111 3.840410 2.320475 2.926802 15 H 4.690824 5.303503 6.344450 5.005882 5.411385 16 H 4.226265 4.639033 5.720725 4.552487 4.410292 17 H 4.138490 5.362498 6.237621 5.465353 5.622973 18 H 4.690483 5.727299 6.678499 5.953904 5.648163 19 H 2.943460 3.874410 4.704302 4.449444 3.633745 20 H 2.781615 4.202678 4.850646 4.782172 4.389573 11 12 13 14 15 11 H 0.000000 12 H 1.766399 0.000000 13 H 3.848714 2.764412 0.000000 14 H 3.822739 3.277064 1.750923 0.000000 15 H 5.419829 4.914975 2.464672 2.789978 0.000000 16 H 4.805056 4.829906 3.059303 2.430457 1.761273 17 H 4.486251 4.224840 2.954381 3.914976 2.462830 18 H 4.877442 5.151936 3.973265 4.223971 2.730372 19 H 2.840354 3.766801 3.829154 3.551932 3.907225 20 H 2.541342 3.148901 3.691008 4.166272 4.263486 16 17 18 19 20 16 H 0.000000 17 H 3.061617 0.000000 18 H 2.442695 1.764082 0.000000 19 H 2.851771 3.056348 2.450971 0.000000 20 H 3.902879 2.480838 2.793993 1.756556 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767874 -1.216344 -0.217911 2 6 0 2.104804 -0.491905 0.046341 3 6 0 1.755587 0.983852 -0.199013 4 6 0 0.297873 1.099030 0.280367 5 6 0 -0.270561 -0.251739 0.146665 6 6 0 -1.678465 -0.596082 0.339501 7 6 0 -2.676319 0.371387 -0.333177 8 1 0 -3.689734 0.035463 -0.116173 9 1 0 -2.566717 1.389571 0.038245 10 1 0 -2.538209 0.372870 -1.414131 11 1 0 -1.861923 -1.628643 0.043224 12 1 0 -1.817689 -0.535550 1.430077 13 1 0 0.221006 1.329942 1.355010 14 1 0 -0.308962 1.853785 -0.229431 15 1 0 2.423642 1.678869 0.305604 16 1 0 1.790409 1.204988 -1.268098 17 1 0 2.391478 -0.656434 1.087179 18 1 0 2.912411 -0.854939 -0.586503 19 1 0 0.631337 -1.400439 -1.298115 20 1 0 0.608196 -2.178672 0.276467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4944400 1.7250329 1.4319658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7597064870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.767874 -1.216344 -0.217911 2 C 2 1.9255 1.100 2.104804 -0.491905 0.046341 3 C 3 1.9255 1.100 1.755587 0.983852 -0.199013 4 C 4 1.9255 1.100 0.297873 1.099030 0.280367 5 C 5 1.9255 1.100 -0.270561 -0.251739 0.146665 6 C 6 1.9255 1.100 -1.678465 -0.596082 0.339501 7 C 7 1.9255 1.100 -2.676319 0.371387 -0.333177 8 H 8 1.4430 1.100 -3.689734 0.035463 -0.116173 9 H 9 1.4430 1.100 -2.566717 1.389571 0.038245 10 H 10 1.4430 1.100 -2.538209 0.372870 -1.414131 11 H 11 1.4430 1.100 -1.861923 -1.628643 0.043224 12 H 12 1.4430 1.100 -1.817689 -0.535550 1.430077 13 H 13 1.4430 1.100 0.221006 1.329942 1.355010 14 H 14 1.4430 1.100 -0.308962 1.853785 -0.229431 15 H 15 1.4430 1.100 2.423642 1.678869 0.305604 16 H 16 1.4430 1.100 1.790409 1.204988 -1.268098 17 H 17 1.4430 1.100 2.391478 -0.656434 1.087179 18 H 18 1.4430 1.100 2.912411 -0.854939 -0.586503 19 H 19 1.4430 1.100 0.631337 -1.400439 -1.298115 20 H 20 1.4430 1.100 0.608196 -2.178672 0.276467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.20D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999877 -0.014873 -0.000326 -0.005043 Ang= -1.80 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1434. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1176 108. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1434. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1433 283. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -274.449869526 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0051 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 -0.001254255 0.009049716 0.007481436 2 6 -0.001806680 0.000089076 -0.000538962 3 6 -0.000004295 -0.001159197 0.000409440 4 6 -0.001866385 -0.004758703 -0.003054608 5 6 0.004145728 -0.005177806 -0.003453587 6 6 0.002125653 -0.004986631 0.000353965 7 6 0.000789843 0.001741300 -0.000002173 8 1 -0.000346615 -0.000044773 0.000213415 9 1 -0.000255519 0.000278871 -0.000525771 10 1 -0.000225378 -0.000169263 -0.000013069 11 1 -0.000880664 0.001149282 0.000474810 12 1 -0.001238790 0.001850256 -0.000296121 13 1 0.000360368 0.001374138 0.001447115 14 1 -0.000599500 0.002813276 0.000413958 15 1 -0.000225080 0.000852741 -0.000272221 16 1 0.000036888 -0.000120582 0.000573214 17 1 0.000166143 -0.000225337 0.000798111 18 1 0.000172570 -0.000020796 -0.000636371 19 1 0.001867633 0.000330156 -0.002702811 20 1 -0.000961666 -0.002865726 -0.000669770 ------------------------------------------------------------------- Cartesian Forces: Max 0.009049716 RMS 0.002282151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312895 RMS 0.000923005 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.61D-03 DEPred=-5.91D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 8.4853D-01 2.1013D+00 Trust test= 7.81D-01 RLast= 7.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00272 0.00341 0.00401 0.00765 Eigenvalues --- 0.01661 0.02792 0.03493 0.04033 0.04326 Eigenvalues --- 0.05090 0.05196 0.05375 0.05456 0.05635 Eigenvalues --- 0.05783 0.06009 0.06228 0.06785 0.06867 Eigenvalues --- 0.08186 0.08677 0.09241 0.09778 0.10150 Eigenvalues --- 0.11511 0.13087 0.15617 0.16001 0.16027 Eigenvalues --- 0.18982 0.21213 0.22058 0.24351 0.25453 Eigenvalues --- 0.26670 0.27791 0.27931 0.28300 0.28507 Eigenvalues --- 0.29226 0.31636 0.31897 0.31922 0.31962 Eigenvalues --- 0.32042 0.32102 0.32105 0.32110 0.32111 Eigenvalues --- 0.32118 0.32124 0.32193 0.33350 RFO step: Lambda=-3.10200164D-03 EMin= 2.20351091D-03 Quartic linear search produced a step of 0.11975. Iteration 1 RMS(Cart)= 0.06275086 RMS(Int)= 0.00270438 Iteration 2 RMS(Cart)= 0.00425121 RMS(Int)= 0.00082897 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00082895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91657 -0.00119 0.00028 0.00058 0.00086 2.91743 R2 2.76555 -0.00076 -0.00466 -0.04274 -0.04708 2.71846 R3 2.08673 0.00117 0.00044 0.00228 0.00272 2.08946 R4 2.06662 -0.00012 -0.00005 -0.00692 -0.00697 2.05966 R5 2.90306 -0.00002 0.00134 0.00336 0.00439 2.90745 R6 2.06369 0.00008 -0.00077 -0.00966 -0.01042 2.05327 R7 2.05669 -0.00025 -0.00084 -0.01194 -0.01278 2.04391 R8 2.90797 0.00077 -0.00010 0.00227 0.00198 2.90995 R9 2.05623 -0.00009 -0.00090 -0.01170 -0.01260 2.04363 R10 2.06409 0.00004 -0.00075 -0.00967 -0.01042 2.05367 R11 2.78090 -0.00121 -0.00426 -0.04254 -0.04659 2.73430 R12 2.08221 0.00175 0.00057 0.00394 0.00451 2.08672 R13 2.06819 -0.00122 -0.00026 -0.01106 -0.01132 2.05687 R14 2.76311 -0.00028 -0.00383 -0.03813 -0.04196 2.72115 R15 2.91790 -0.00013 0.00087 0.00593 0.00680 2.92470 R16 2.05938 -0.00000 -0.00071 -0.00985 -0.01057 2.04882 R17 2.08076 0.00190 0.00048 0.00390 0.00438 2.08514 R18 2.05880 -0.00024 -0.00066 -0.01059 -0.01125 2.04755 R19 2.05856 -0.00040 -0.00093 -0.01196 -0.01289 2.04567 R20 2.05932 0.00013 -0.00072 -0.00943 -0.01015 2.04916 A1 1.83653 0.00213 0.00237 0.04071 0.04098 1.87752 A2 1.93141 0.00128 -0.00179 -0.00464 -0.00562 1.92579 A3 2.05118 -0.00074 0.00369 0.03061 0.03108 2.08225 A4 1.83987 -0.00293 -0.00478 -0.07188 -0.07620 1.76367 A5 1.94312 0.00064 0.00440 0.03770 0.03853 1.98165 A6 1.85195 -0.00066 -0.00439 -0.04372 -0.04704 1.80491 A7 1.79943 -0.00111 -0.00108 -0.00936 -0.01092 1.78851 A8 1.89638 0.00017 -0.00045 0.00159 0.00149 1.89787 A9 1.96780 0.00066 -0.00071 -0.00322 -0.00392 1.96388 A10 1.93545 0.00055 0.00056 0.00070 0.00123 1.93667 A11 1.97822 -0.00008 0.00144 0.00981 0.01149 1.98971 A12 1.88510 -0.00018 0.00016 0.00005 0.00008 1.88518 A13 1.81057 0.00011 0.00041 -0.00917 -0.00965 1.80093 A14 1.98227 -0.00040 0.00076 -0.00328 -0.00235 1.97992 A15 1.92150 0.00030 0.00057 0.01541 0.01619 1.93769 A16 1.97069 0.00030 -0.00090 -0.00745 -0.00834 1.96235 A17 1.89648 -0.00042 -0.00089 0.00282 0.00241 1.89889 A18 1.88076 0.00010 0.00002 0.00228 0.00213 1.88289 A19 1.84305 0.00050 0.00161 0.01831 0.01925 1.86230 A20 1.96665 -0.00075 -0.00077 -0.01381 -0.01455 1.95210 A21 2.01723 0.00093 0.00303 0.03398 0.03648 2.05371 A22 1.82764 0.00039 -0.00083 -0.00967 -0.01040 1.81724 A23 1.95682 -0.00040 0.00188 0.00939 0.00977 1.96659 A24 1.84533 -0.00073 -0.00502 -0.04178 -0.04643 1.79890 A25 1.93217 -0.00125 0.00045 -0.01005 -0.01164 1.92052 A26 2.16623 -0.00115 0.00050 -0.00595 -0.00831 2.15792 A27 2.18477 0.00241 0.00175 0.01684 0.01549 2.20025 A28 2.00121 0.00331 0.00335 0.04012 0.04261 2.04382 A29 1.92770 -0.00169 0.00305 0.00758 0.00904 1.93674 A30 1.81257 -0.00075 -0.00252 -0.02511 -0.02702 1.78555 A31 1.94597 0.00025 0.00066 0.01571 0.01497 1.96094 A32 1.89160 -0.00097 -0.00368 -0.02383 -0.02693 1.86467 A33 1.87557 -0.00043 -0.00140 -0.02279 -0.02410 1.85147 A34 1.89775 -0.00053 -0.00143 -0.01528 -0.01679 1.88097 A35 1.95204 0.00029 -0.00023 0.00310 0.00287 1.95492 A36 1.92953 -0.00024 -0.00138 -0.00661 -0.00804 1.92149 A37 1.89006 0.00000 0.00089 0.00355 0.00443 1.89449 A38 1.89219 0.00026 0.00093 0.00537 0.00618 1.89836 A39 1.90095 0.00022 0.00132 0.01012 0.01145 1.91240 D1 -0.52289 0.00064 0.00358 0.07986 0.08432 -0.43857 D2 1.53155 0.00079 0.00347 0.07665 0.08090 1.61246 D3 -2.66259 0.00110 0.00292 0.07577 0.07954 -2.58305 D4 1.45625 -0.00105 -0.00155 0.01563 0.01424 1.47049 D5 -2.77249 -0.00091 -0.00166 0.01241 0.01082 -2.76167 D6 -0.68345 -0.00060 -0.00221 0.01153 0.00946 -0.67399 D7 -2.69649 -0.00144 -0.00617 -0.02443 -0.03128 -2.72777 D8 -0.64205 -0.00129 -0.00628 -0.02765 -0.03470 -0.67675 D9 1.44699 -0.00098 -0.00683 -0.02853 -0.03606 1.41094 D10 0.25295 -0.00066 -0.00010 -0.10298 -0.10388 0.14907 D11 -2.89535 0.00047 -0.02703 0.02817 -0.00083 -2.89618 D12 -1.78953 -0.00175 0.00297 -0.08393 -0.08040 -1.86993 D13 1.34535 -0.00062 -0.02396 0.04722 0.02265 1.36800 D14 2.49306 0.00035 0.00857 -0.01070 -0.00061 2.49245 D15 -0.65524 0.00148 -0.01836 0.12045 0.10244 -0.55280 D16 0.59045 -0.00088 -0.00615 -0.04331 -0.04905 0.54140 D17 2.73640 -0.00066 -0.00655 -0.06060 -0.06703 2.66937 D18 -1.43613 -0.00059 -0.00559 -0.04870 -0.05398 -1.49012 D19 -1.43634 -0.00073 -0.00530 -0.04042 -0.04545 -1.48179 D20 0.70962 -0.00051 -0.00570 -0.05772 -0.06343 0.64619 D21 2.82027 -0.00044 -0.00474 -0.04581 -0.05039 2.76988 D22 2.72316 -0.00085 -0.00692 -0.04802 -0.05480 2.66836 D23 -1.41407 -0.00063 -0.00732 -0.06531 -0.07278 -1.48685 D24 0.69658 -0.00056 -0.00636 -0.05341 -0.05974 0.63684 D25 -0.44793 -0.00021 0.00473 -0.03280 -0.02761 -0.47554 D26 1.53713 0.00017 0.00430 -0.04044 -0.03613 1.50100 D27 -2.62161 -0.00070 -0.00074 -0.08183 -0.08308 -2.70469 D28 -2.60150 0.00003 0.00404 -0.01840 -0.01380 -2.61530 D29 -0.61644 0.00041 0.00361 -0.02604 -0.02232 -0.63876 D30 1.50800 -0.00046 -0.00143 -0.06743 -0.06926 1.43874 D31 1.59621 -0.00000 0.00520 -0.01850 -0.01287 1.58334 D32 -2.70191 0.00038 0.00477 -0.02614 -0.02139 -2.72330 D33 -0.57747 -0.00049 -0.00028 -0.06753 -0.06833 -0.64581 D34 0.12273 0.00065 -0.00268 0.08801 0.08501 0.20774 D35 -3.01206 -0.00047 0.02441 -0.04472 -0.02102 -3.03308 D36 -1.95700 0.00109 -0.00216 0.09982 0.09772 -1.85927 D37 1.19139 -0.00004 0.02493 -0.03291 -0.00830 1.18309 D38 2.33370 0.00192 0.00332 0.15004 0.15348 2.48718 D39 -0.80109 0.00079 0.03041 0.01730 0.04745 -0.75364 D40 -2.35051 -0.00162 0.00077 -0.21230 -0.21204 -2.56256 D41 -0.13431 -0.00004 0.00663 -0.15173 -0.14506 -0.27937 D42 1.87192 -0.00169 0.00509 -0.18792 -0.18290 1.68902 D43 0.78340 -0.00034 -0.02985 -0.06233 -0.09234 0.69106 D44 2.99960 0.00124 -0.02400 -0.00176 -0.02536 2.97425 D45 -1.27735 -0.00041 -0.02554 -0.03795 -0.06319 -1.34055 D46 -3.12599 -0.00000 0.00311 0.00922 0.01274 -3.11324 D47 -1.03965 -0.00017 0.00314 0.00556 0.00908 -1.03057 D48 1.08188 0.00015 0.00370 0.01599 0.02002 1.10190 D49 0.95039 -0.00063 -0.00414 -0.04799 -0.05238 0.89801 D50 3.03673 -0.00079 -0.00412 -0.05165 -0.05604 2.98068 D51 -1.12493 -0.00048 -0.00356 -0.04123 -0.04510 -1.17003 D52 -1.11050 0.00036 -0.00046 -0.01444 -0.01496 -1.12546 D53 0.97584 0.00020 -0.00043 -0.01810 -0.01862 0.95721 D54 3.09737 0.00051 0.00013 -0.00767 -0.00768 3.08968 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.237664 0.001800 NO RMS Displacement 0.064126 0.001200 NO Predicted change in Energy=-2.067561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021376 0.221751 0.063400 2 6 0 -0.001001 0.000600 1.591180 3 6 0 1.505486 -0.048243 1.899834 4 6 0 2.112483 0.884752 0.835735 5 6 0 1.215997 0.859302 -0.299728 6 6 0 1.446283 1.485417 -1.575841 7 6 0 2.884015 1.418499 -2.144859 8 1 0 2.892687 1.955922 -3.085662 9 1 0 3.605154 1.876529 -1.480015 10 1 0 3.163950 0.387292 -2.329536 11 1 0 0.701352 1.175547 -2.300080 12 1 0 1.237833 2.546840 -1.358020 13 1 0 2.104573 1.939786 1.161611 14 1 0 3.151172 0.721932 0.554058 15 1 0 1.748504 0.261328 2.907123 16 1 0 1.901028 -1.049899 1.753991 17 1 0 -0.469200 0.854134 2.073720 18 1 0 -0.540027 -0.888799 1.888272 19 1 0 0.074535 -0.744182 -0.466064 20 1 0 -0.897510 0.677130 -0.398066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543838 0.000000 3 C 2.403476 1.538557 0.000000 4 C 2.364197 2.412310 1.539881 0.000000 5 C 1.438549 2.407070 2.396980 1.446932 0.000000 6 C 2.537318 3.785410 3.799465 2.572998 1.439971 7 C 3.840561 4.928665 4.517877 3.124753 2.549411 8 H 4.627710 5.836914 5.549430 4.139260 3.431515 9 H 4.274592 5.094674 4.420037 2.928205 2.852350 10 H 3.987461 5.053559 4.563745 3.372238 2.852619 11 H 2.649169 4.125009 4.447873 3.450969 2.089564 12 H 3.002012 4.088499 4.173692 2.887925 1.992045 13 H 2.945738 2.894549 2.203664 1.104244 2.022999 14 H 3.248998 3.395900 2.261098 1.088451 2.119605 15 H 3.349747 2.204644 1.081444 2.193579 3.305303 16 H 2.858466 2.178938 1.086756 2.151925 2.886534 17 H 2.154494 1.086544 2.178051 2.863326 2.910871 18 H 2.198290 1.081592 2.211513 3.359929 3.305574 19 H 1.105693 2.189214 2.851215 2.915705 1.975288 20 H 1.089923 2.284408 3.403073 3.259668 2.123622 6 7 8 9 10 6 C 0.000000 7 C 1.547686 0.000000 8 H 2.143133 1.083517 0.000000 9 H 2.196104 1.082521 1.758413 0.000000 10 H 2.173548 1.084369 1.762359 1.770360 0.000000 11 H 1.084188 2.201621 2.455214 3.097733 2.585846 12 H 1.103411 2.145270 2.464239 2.463414 3.052444 13 H 2.851919 3.436861 4.319805 3.038739 3.964925 14 H 2.833024 2.800130 3.851897 2.382571 2.902975 15 H 4.656897 5.305747 6.332004 5.030209 5.426044 16 H 4.209798 4.718080 5.782784 4.682608 4.509510 17 H 4.169759 5.418392 6.255833 5.502244 5.727686 18 H 4.645687 5.771813 6.679520 6.014559 5.756540 19 H 2.843309 3.922845 4.700515 4.512371 3.781170 20 H 2.744786 4.230939 4.819137 4.783634 4.506666 11 12 13 14 15 11 H 0.000000 12 H 1.748065 0.000000 13 H 3.812663 2.732818 0.000000 14 H 3.788600 3.263004 1.716875 0.000000 15 H 5.389553 4.865778 2.447615 2.777867 0.000000 16 H 4.777795 4.802184 3.054597 2.478323 1.752795 17 H 4.539122 4.189995 2.938518 3.928606 2.442170 18 H 4.831650 5.050031 3.939902 4.242585 2.756487 19 H 2.727980 3.602731 3.738190 3.557504 3.897641 20 H 2.534253 2.996167 3.611011 4.159372 4.254240 16 17 18 19 20 16 H 0.000000 17 H 3.057049 0.000000 18 H 2.450047 1.754201 0.000000 19 H 2.891052 3.049716 2.437519 0.000000 20 H 3.930114 2.514858 2.794150 1.723260 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781136 -1.199742 -0.168066 2 6 0 2.125720 -0.476162 0.059884 3 6 0 1.758713 0.995756 -0.196870 4 6 0 0.287359 1.074098 0.250581 5 6 0 -0.270610 -0.249810 0.078680 6 6 0 -1.652171 -0.616623 0.252616 7 6 0 -2.716964 0.382915 -0.259702 8 1 0 -3.693169 -0.026379 -0.028376 9 1 0 -2.627563 1.350665 0.217076 10 1 0 -2.632859 0.498384 -1.334621 11 1 0 -1.832455 -1.626695 -0.097692 12 1 0 -1.749520 -0.652164 1.351150 13 1 0 0.197073 1.265853 1.334294 14 1 0 -0.334063 1.851792 -0.189592 15 1 0 2.389450 1.695370 0.334387 16 1 0 1.815762 1.232728 -1.255939 17 1 0 2.432336 -0.626105 1.091427 18 1 0 2.912110 -0.851705 -0.580741 19 1 0 0.632915 -1.405248 -1.244335 20 1 0 0.610883 -2.169095 0.300228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6778066 1.7178994 1.4201633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0140972192 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.781136 -1.199742 -0.168066 2 C 2 1.9255 1.100 2.125720 -0.476162 0.059884 3 C 3 1.9255 1.100 1.758713 0.995756 -0.196870 4 C 4 1.9255 1.100 0.287359 1.074098 0.250581 5 C 5 1.9255 1.100 -0.270610 -0.249810 0.078680 6 C 6 1.9255 1.100 -1.652171 -0.616623 0.252616 7 C 7 1.9255 1.100 -2.716964 0.382915 -0.259702 8 H 8 1.4430 1.100 -3.693169 -0.026379 -0.028376 9 H 9 1.4430 1.100 -2.627563 1.350665 0.217076 10 H 10 1.4430 1.100 -2.632859 0.498384 -1.334621 11 H 11 1.4430 1.100 -1.832455 -1.626695 -0.097692 12 H 12 1.4430 1.100 -1.749520 -0.652164 1.351150 13 H 13 1.4430 1.100 0.197073 1.265853 1.334294 14 H 14 1.4430 1.100 -0.334063 1.851792 -0.189592 15 H 15 1.4430 1.100 2.389450 1.695370 0.334387 16 H 16 1.4430 1.100 1.815762 1.232728 -1.255939 17 H 17 1.4430 1.100 2.432336 -0.626105 1.091427 18 H 18 1.4430 1.100 2.912110 -0.851705 -0.580741 19 H 19 1.4430 1.100 0.632915 -1.405248 -1.244335 20 H 20 1.4430 1.100 0.610883 -2.169095 0.300228 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.19D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999955 -0.008691 -0.001549 -0.003438 Ang= -1.09 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= 6368547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1350 64. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1400 210. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -274.449877564 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0045 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 -0.010383873 -0.007701778 0.003938480 2 6 0.002903528 0.003894220 -0.006531137 3 6 -0.001157364 0.001789411 -0.003116658 4 6 0.012295231 -0.003557527 0.005376047 5 6 -0.004668003 0.009528042 0.005246980 6 6 0.013309541 0.002996238 -0.010192328 7 6 -0.009287066 -0.000371569 0.001088165 8 1 0.001447835 0.001487610 -0.003381808 9 1 0.002698804 0.001582071 0.002623058 10 1 0.001897302 -0.003194970 -0.000802357 11 1 -0.002896548 -0.000907459 -0.002804474 12 1 -0.003277911 0.001509010 0.000652337 13 1 -0.002662423 0.001343819 0.001008270 14 1 0.003124953 -0.002025048 0.001340633 15 1 0.000845528 0.001667064 0.003876605 16 1 0.000368154 -0.003428070 -0.000275259 17 1 -0.001092102 0.002733233 0.002194482 18 1 -0.001286139 -0.003745864 0.000798334 19 1 -0.000029332 -0.004356856 -0.001178185 20 1 -0.002150116 0.000758422 0.000138816 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309541 RMS 0.004401538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013320540 RMS 0.002625899 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.04D-06 DEPred=-2.07D-03 R= 3.89D-03 Trust test= 3.89D-03 RLast= 5.45D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00295 0.00341 0.00392 0.01174 Eigenvalues --- 0.01542 0.03121 0.03266 0.03941 0.04097 Eigenvalues --- 0.05174 0.05217 0.05341 0.05471 0.05749 Eigenvalues --- 0.05918 0.06002 0.06281 0.06711 0.06811 Eigenvalues --- 0.08505 0.08855 0.09449 0.10199 0.10612 Eigenvalues --- 0.11708 0.13437 0.15976 0.16021 0.16049 Eigenvalues --- 0.20481 0.21323 0.22376 0.24573 0.26588 Eigenvalues --- 0.27126 0.27942 0.28220 0.28509 0.29204 Eigenvalues --- 0.30046 0.31669 0.31897 0.31916 0.31958 Eigenvalues --- 0.32014 0.32091 0.32103 0.32105 0.32110 Eigenvalues --- 0.32120 0.32125 0.32270 0.37078 RFO step: Lambda=-1.60408067D-03 EMin= 2.10748232D-03 Quartic linear search produced a step of -0.49235. Iteration 1 RMS(Cart)= 0.05284358 RMS(Int)= 0.00145909 Iteration 2 RMS(Cart)= 0.00186783 RMS(Int)= 0.00033537 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00033537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91743 -0.00227 -0.00043 -0.00780 -0.00825 2.90918 R2 2.71846 0.01275 0.02318 0.01283 0.03597 2.75443 R3 2.08946 0.00437 -0.00134 0.00945 0.00811 2.09756 R4 2.05966 0.00199 0.00343 0.00140 0.00483 2.06449 R5 2.90745 0.00212 -0.00216 0.00360 0.00142 2.90887 R6 2.05327 0.00359 0.00513 0.00422 0.00935 2.06262 R7 2.04391 0.00394 0.00629 0.00351 0.00981 2.05372 R8 2.90995 -0.00009 -0.00098 0.00405 0.00314 2.91310 R9 2.04363 0.00428 0.00620 0.00451 0.01072 2.05435 R10 2.05367 0.00333 0.00513 0.00371 0.00884 2.06252 R11 2.73430 0.01187 0.02294 0.01133 0.03429 2.76859 R12 2.08672 0.00160 -0.00222 0.00704 0.00482 2.09154 R13 2.05687 0.00294 0.00557 -0.00056 0.00502 2.06189 R14 2.72115 0.01332 0.02066 0.01680 0.03745 2.75860 R15 2.92470 -0.00280 -0.00335 -0.00433 -0.00768 2.91703 R16 2.04882 0.00412 0.00520 0.00468 0.00988 2.05870 R17 2.08514 0.00220 -0.00216 0.00833 0.00617 2.09131 R18 2.04755 0.00368 0.00554 0.00330 0.00883 2.05639 R19 2.04567 0.00409 0.00635 0.00340 0.00975 2.05542 R20 2.04916 0.00367 0.00500 0.00442 0.00942 2.05858 A1 1.87752 -0.00278 -0.02018 0.00710 -0.01222 1.86530 A2 1.92579 -0.00003 0.00277 0.00229 0.00472 1.93051 A3 2.08225 -0.00005 -0.01530 0.00648 -0.00730 2.07495 A4 1.76367 0.00148 0.03752 -0.03529 0.00209 1.76576 A5 1.98165 0.00179 -0.01897 0.02631 0.00889 1.99054 A6 1.80491 0.00002 0.02316 -0.01614 0.00652 1.81143 A7 1.78851 0.00382 0.00538 0.00135 0.00657 1.79508 A8 1.89787 0.00004 -0.00073 0.01163 0.01083 1.90870 A9 1.96388 -0.00196 0.00193 -0.00784 -0.00579 1.95809 A10 1.93667 -0.00123 -0.00061 -0.00068 -0.00123 1.93545 A11 1.98971 -0.00150 -0.00566 -0.00550 -0.01120 1.97851 A12 1.88518 0.00089 -0.00004 0.00176 0.00171 1.88689 A13 1.80093 0.00216 0.00475 0.00232 0.00732 1.80825 A14 1.97992 -0.00037 0.00116 -0.00718 -0.00595 1.97397 A15 1.93769 -0.00134 -0.00797 0.00319 -0.00499 1.93270 A16 1.96235 -0.00154 0.00410 -0.00930 -0.00514 1.95721 A17 1.89889 0.00056 -0.00119 0.00944 0.00810 1.90699 A18 1.88289 0.00054 -0.00105 0.00216 0.00115 1.88404 A19 1.86230 -0.00203 -0.00948 0.00361 -0.00556 1.85674 A20 1.95210 -0.00087 0.00716 -0.02374 -0.01660 1.93550 A21 2.05371 -0.00069 -0.01796 0.01593 -0.00190 2.05181 A22 1.81724 -0.00047 0.00512 -0.01117 -0.00638 1.81086 A23 1.96659 0.00305 -0.00481 0.01981 0.01578 1.98237 A24 1.79890 0.00114 0.02286 -0.00909 0.01361 1.81251 A25 1.92052 -0.00105 0.00573 -0.00927 -0.00364 1.91688 A26 2.15792 0.00040 0.00409 -0.00207 0.00212 2.16003 A27 2.20025 0.00079 -0.00762 0.01317 0.00569 2.20594 A28 2.04382 0.00107 -0.02098 0.02335 0.00272 2.04654 A29 1.93674 -0.00035 -0.00445 -0.00533 -0.00905 1.92770 A30 1.78555 -0.00142 0.01330 -0.01194 0.00101 1.78657 A31 1.96094 -0.00048 -0.00737 0.00880 0.00205 1.96299 A32 1.86467 0.00180 0.01326 0.00065 0.01360 1.87827 A33 1.85147 -0.00076 0.01187 -0.02262 -0.01080 1.84067 A34 1.88097 0.00207 0.00826 0.00108 0.00936 1.89032 A35 1.95492 -0.00076 -0.00142 -0.00020 -0.00161 1.95331 A36 1.92149 0.00116 0.00396 0.00238 0.00634 1.92783 A37 1.89449 -0.00069 -0.00218 -0.00276 -0.00494 1.88956 A38 1.89836 -0.00121 -0.00304 -0.00154 -0.00457 1.89379 A39 1.91240 -0.00058 -0.00564 0.00090 -0.00473 1.90766 D1 -0.43857 -0.00053 -0.04152 0.00062 -0.04139 -0.47996 D2 1.61246 -0.00002 -0.03983 0.00547 -0.03475 1.57771 D3 -2.58305 -0.00011 -0.03916 0.01055 -0.02900 -2.61204 D4 1.47049 -0.00022 -0.00701 -0.03580 -0.04296 1.42752 D5 -2.76167 0.00029 -0.00532 -0.03095 -0.03632 -2.79799 D6 -0.67399 0.00020 -0.00466 -0.02587 -0.03057 -0.70456 D7 -2.72777 -0.00027 0.01540 -0.05109 -0.03548 -2.76325 D8 -0.67675 0.00025 0.01708 -0.04624 -0.02883 -0.70558 D9 1.41094 0.00016 0.01775 -0.04116 -0.02308 1.38785 D10 0.14907 0.00118 0.05115 0.00614 0.05753 0.20660 D11 -2.89618 -0.00034 0.00041 -0.01415 -0.01263 -2.90882 D12 -1.86993 0.00158 0.03958 0.01669 0.05586 -1.81407 D13 1.36800 0.00006 -0.01115 -0.00360 -0.01430 1.35370 D14 2.49245 0.00011 0.00030 0.04450 0.04388 2.53633 D15 -0.55280 -0.00141 -0.05044 0.02421 -0.02628 -0.57908 D16 0.54140 0.00174 0.02415 -0.00708 0.01687 0.55827 D17 2.66937 0.00108 0.03300 -0.02081 0.01214 2.68151 D18 -1.49012 0.00052 0.02658 -0.02077 0.00572 -1.48439 D19 -1.48179 0.00019 0.02238 -0.02093 0.00133 -1.48046 D20 0.64619 -0.00047 0.03123 -0.03467 -0.00340 0.64279 D21 2.76988 -0.00103 0.02481 -0.03462 -0.00981 2.76007 D22 2.66836 0.00106 0.02698 -0.01870 0.00814 2.67650 D23 -1.48685 0.00041 0.03583 -0.03243 0.00341 -1.48344 D24 0.63684 -0.00016 0.02941 -0.03239 -0.00300 0.63384 D25 -0.47554 0.00155 0.01359 0.01071 0.02423 -0.45132 D26 1.50100 -0.00059 0.01779 -0.01235 0.00559 1.50659 D27 -2.70469 -0.00028 0.04090 -0.03226 0.00899 -2.69570 D28 -2.61530 0.00145 0.00679 0.02296 0.02954 -2.58575 D29 -0.63876 -0.00069 0.01099 -0.00010 0.01091 -0.62785 D30 1.43874 -0.00038 0.03410 -0.02001 0.01431 1.45305 D31 1.58334 0.00137 0.00633 0.01977 0.02594 1.60928 D32 -2.72330 -0.00077 0.01053 -0.00329 0.00731 -2.71600 D33 -0.64581 -0.00046 0.03364 -0.02320 0.01071 -0.63510 D34 0.20774 -0.00178 -0.04185 -0.01031 -0.05189 0.15585 D35 -3.03308 -0.00024 0.01035 0.00950 0.02030 -3.01278 D36 -1.85927 0.00034 -0.04811 0.02038 -0.02772 -1.88699 D37 1.18309 0.00188 0.00409 0.04019 0.04448 1.22757 D38 2.48718 -0.00204 -0.07557 0.02855 -0.04698 2.44021 D39 -0.75364 -0.00050 -0.02336 0.04836 0.02522 -0.72842 D40 -2.56256 0.00089 0.10440 -0.15418 -0.04947 -2.61202 D41 -0.27937 0.00084 0.07142 -0.12447 -0.05297 -0.33234 D42 1.68902 -0.00089 0.09005 -0.15848 -0.06831 1.62072 D43 0.69106 -0.00078 0.04546 -0.17634 -0.13090 0.56016 D44 2.97425 -0.00083 0.01248 -0.14663 -0.13440 2.83984 D45 -1.34055 -0.00256 0.03111 -0.18063 -0.14974 -1.49029 D46 -3.11324 0.00011 -0.00627 -0.00602 -0.01249 -3.12574 D47 -1.03057 0.00014 -0.00447 -0.00885 -0.01351 -1.04408 D48 1.10190 -0.00031 -0.00986 -0.00614 -0.01619 1.08571 D49 0.89801 0.00008 0.02579 -0.02971 -0.00379 0.89422 D50 2.98068 0.00011 0.02759 -0.03254 -0.00481 2.97587 D51 -1.17003 -0.00033 0.02221 -0.02983 -0.00749 -1.17752 D52 -1.12546 0.00017 0.00737 -0.00753 -0.00010 -1.12557 D53 0.95721 0.00020 0.00917 -0.01035 -0.00112 0.95609 D54 3.08968 -0.00024 0.00378 -0.00765 -0.00380 3.08588 Item Value Threshold Converged? Maximum Force 0.013321 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.228539 0.001800 NO RMS Displacement 0.052947 0.001200 NO Predicted change in Energy=-1.732808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045033 0.222987 0.075234 2 6 0 -0.006123 0.029968 1.602062 3 6 0 1.501619 -0.067336 1.896528 4 6 0 2.139315 0.841724 0.827271 5 6 0 1.205707 0.869749 -0.301464 6 6 0 1.444015 1.476385 -1.607675 7 6 0 2.894018 1.468258 -2.137015 8 1 0 2.907589 1.966613 -3.104290 9 1 0 3.572175 1.997467 -1.471366 10 1 0 3.245055 0.445621 -2.269975 11 1 0 0.731537 1.096920 -2.339256 12 1 0 1.156336 2.530999 -1.435168 13 1 0 2.169183 1.893610 1.170254 14 1 0 3.169877 0.632547 0.536242 15 1 0 1.760047 0.243598 2.905663 16 1 0 1.857147 -1.089939 1.758258 17 1 0 -0.442103 0.904384 2.088553 18 1 0 -0.564602 -0.846695 1.919325 19 1 0 0.052443 -0.752898 -0.444580 20 1 0 -0.932262 0.671678 -0.377548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539472 0.000000 3 C 2.406976 1.539307 0.000000 4 C 2.391604 2.421188 1.541544 0.000000 5 C 1.457584 2.407732 2.407667 1.465077 0.000000 6 C 2.573024 3.807550 3.829600 2.610594 1.459790 7 C 3.883653 4.945724 4.535007 3.122357 2.564733 8 H 4.676278 5.864303 5.578698 4.160864 3.457650 9 H 4.315663 5.110893 4.460193 2.944921 2.870643 10 H 4.046511 5.073026 4.545596 3.312475 2.865983 11 H 2.682644 4.149279 4.459864 3.474745 2.104529 12 H 3.008574 4.102589 4.239194 2.989737 2.011834 13 H 2.982080 2.896821 2.195091 1.106795 2.035321 14 H 3.273517 3.403828 2.263470 1.091105 2.148483 15 H 3.357092 2.205532 1.087115 2.195748 3.314365 16 H 2.859132 2.179533 1.091437 2.162794 2.916711 17 H 2.162272 1.091492 2.181552 2.873756 2.903215 18 H 2.194276 1.086781 2.208436 3.369644 3.318444 19 H 1.109983 2.192044 2.837410 2.918126 1.995867 20 H 1.092479 2.277802 3.411941 3.303799 2.148472 6 7 8 9 10 6 C 0.000000 7 C 1.543624 0.000000 8 H 2.149936 1.088192 0.000000 9 H 2.195261 1.087680 1.763255 0.000000 10 H 2.178270 1.089354 1.767309 1.775671 0.000000 11 H 1.089417 2.203433 2.465125 3.103779 2.597453 12 H 1.106674 2.154424 2.484227 2.474317 3.067320 13 H 2.901178 3.412380 4.338467 2.992880 3.884501 14 H 2.878723 2.814394 3.886129 2.460760 2.813441 15 H 4.689335 5.311711 6.356505 5.051558 5.388254 16 H 4.252788 4.774162 5.838691 4.785799 4.528896 17 H 4.188882 5.413232 6.270118 5.475608 5.727335 18 H 4.676641 5.811622 6.723653 6.057967 5.808080 19 H 2.873842 3.984020 4.756222 4.583373 3.867982 20 H 2.794183 4.286104 4.884305 4.821215 4.591553 11 12 13 14 15 11 H 0.000000 12 H 1.747688 0.000000 13 H 3.875332 2.867114 0.000000 14 H 3.798636 3.397782 1.730213 0.000000 15 H 5.412501 4.943630 2.429316 2.784431 0.000000 16 H 4.779014 4.878555 3.056907 2.486673 1.761899 17 H 4.584757 4.197320 2.939499 3.940807 2.440034 18 H 4.857276 5.061923 3.942583 4.248224 2.750562 19 H 2.733641 3.603308 3.753969 3.549629 3.890122 20 H 2.607174 2.989629 3.675292 4.202867 4.267465 16 17 18 19 20 16 H 0.000000 17 H 3.061530 0.000000 18 H 2.439257 1.763497 0.000000 19 H 2.867586 3.067234 2.444911 0.000000 20 H 3.930110 2.525087 2.777815 1.733076 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805933 -1.209184 -0.175198 2 6 0 2.129036 -0.469011 0.092230 3 6 0 1.763984 0.998833 -0.193490 4 6 0 0.281480 1.090679 0.218947 5 6 0 -0.269593 -0.260028 0.083447 6 6 0 -1.672607 -0.640431 0.216994 7 6 0 -2.730581 0.395125 -0.220142 8 1 0 -3.717150 -0.029236 -0.044748 9 1 0 -2.651712 1.320110 0.346631 10 1 0 -2.632417 0.614411 -1.282671 11 1 0 -1.844298 -1.622202 -0.222865 12 1 0 -1.776134 -0.784345 1.309376 13 1 0 0.185187 1.306942 1.300128 14 1 0 -0.328083 1.860552 -0.256698 15 1 0 2.385055 1.706383 0.350073 16 1 0 1.855793 1.219618 -1.258413 17 1 0 2.413737 -0.602963 1.137389 18 1 0 2.939828 -0.840191 -0.529007 19 1 0 0.673795 -1.393028 -1.261845 20 1 0 0.650487 -2.191954 0.275922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6152337 1.7026402 1.4009435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.3349141618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.805933 -1.209184 -0.175198 2 C 2 1.9255 1.100 2.129036 -0.469011 0.092230 3 C 3 1.9255 1.100 1.763984 0.998833 -0.193490 4 C 4 1.9255 1.100 0.281480 1.090679 0.218947 5 C 5 1.9255 1.100 -0.269593 -0.260028 0.083447 6 C 6 1.9255 1.100 -1.672607 -0.640431 0.216994 7 C 7 1.9255 1.100 -2.730581 0.395125 -0.220142 8 H 8 1.4430 1.100 -3.717150 -0.029236 -0.044748 9 H 9 1.4430 1.100 -2.651712 1.320110 0.346631 10 H 10 1.4430 1.100 -2.632417 0.614411 -1.282671 11 H 11 1.4430 1.100 -1.844298 -1.622202 -0.222865 12 H 12 1.4430 1.100 -1.776134 -0.784345 1.309376 13 H 13 1.4430 1.100 0.185187 1.306942 1.300128 14 H 14 1.4430 1.100 -0.328083 1.860552 -0.256698 15 H 15 1.4430 1.100 2.385055 1.706383 0.350073 16 H 16 1.4430 1.100 1.855793 1.219618 -1.258413 17 H 17 1.4430 1.100 2.413737 -0.602963 1.137389 18 H 18 1.4430 1.100 2.939828 -0.840191 -0.529007 19 H 19 1.4430 1.100 0.673795 -1.393028 -1.261845 20 H 20 1.4430 1.100 0.650487 -2.191954 0.275922 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.25D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004760 0.001275 -0.001197 Ang= -0.58 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= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1377 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1315 375. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.451736939 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0051 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 -0.002773164 0.000570025 0.000189289 2 6 0.000917654 0.000895122 -0.002382768 3 6 0.000031704 0.000232388 -0.000479970 4 6 0.001576218 -0.000432569 -0.000274778 5 6 -0.000108554 0.000878033 0.000091065 6 6 0.008496491 0.000520670 0.000135971 7 6 -0.005617049 -0.000783475 0.000870513 8 1 0.000677325 0.000185317 -0.000671447 9 1 0.000597287 0.000218605 0.000781032 10 1 0.000700886 -0.000362550 -0.000094343 11 1 -0.001445827 -0.000182867 -0.000276561 12 1 -0.002712975 -0.000233627 0.000734519 13 1 -0.001365402 0.000601352 -0.000155145 14 1 0.000352733 -0.000944834 -0.000108713 15 1 0.000320719 0.000221722 0.000448195 16 1 -0.000096618 -0.000261593 -0.000146048 17 1 -0.000034388 0.000282934 0.000022119 18 1 -0.000230116 -0.000620554 0.000300581 19 1 0.000716194 -0.001216503 0.000474338 20 1 -0.000003117 0.000432406 0.000542151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008496491 RMS 0.001551252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706892 RMS 0.000660328 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.86D-03 DEPred=-1.73D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 7.1352D-01 9.8348D-01 Trust test= 1.07D+00 RLast= 3.28D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00292 0.00342 0.00397 0.01245 Eigenvalues --- 0.01562 0.03108 0.03285 0.03959 0.04096 Eigenvalues --- 0.05161 0.05192 0.05245 0.05446 0.05766 Eigenvalues --- 0.05838 0.05986 0.06342 0.06735 0.06843 Eigenvalues --- 0.08393 0.08735 0.09448 0.09748 0.10569 Eigenvalues --- 0.11666 0.13428 0.15787 0.16000 0.16028 Eigenvalues --- 0.20312 0.21257 0.22194 0.24752 0.26595 Eigenvalues --- 0.26870 0.27819 0.28112 0.28453 0.28698 Eigenvalues --- 0.31422 0.31673 0.31898 0.31919 0.31963 Eigenvalues --- 0.32031 0.32046 0.32103 0.32105 0.32112 Eigenvalues --- 0.32124 0.32129 0.32324 0.37957 RFO step: Lambda=-7.02551336D-04 EMin= 1.96872909D-03 Quartic linear search produced a step of 0.16287. Iteration 1 RMS(Cart)= 0.08216831 RMS(Int)= 0.00296019 Iteration 2 RMS(Cart)= 0.00391412 RMS(Int)= 0.00004760 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00004738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90918 -0.00152 -0.00134 -0.00643 -0.00778 2.90140 R2 2.75443 0.00093 0.00586 0.00017 0.00600 2.76044 R3 2.09756 0.00092 0.00132 0.00302 0.00434 2.10190 R4 2.06449 -0.00004 0.00079 -0.00077 0.00002 2.06450 R5 2.90887 0.00025 0.00023 0.00062 0.00085 2.90971 R6 2.06262 0.00024 0.00152 -0.00005 0.00147 2.06409 R7 2.05372 0.00071 0.00160 0.00146 0.00306 2.05678 R8 2.91310 -0.00074 0.00051 -0.00270 -0.00215 2.91094 R9 2.05435 0.00055 0.00175 0.00088 0.00262 2.05697 R10 2.06252 0.00023 0.00144 -0.00007 0.00137 2.06389 R11 2.76859 -0.00057 0.00558 -0.00527 0.00031 2.76891 R12 2.09154 0.00049 0.00078 0.00176 0.00254 2.09408 R13 2.06189 0.00054 0.00082 0.00103 0.00185 2.06374 R14 2.75860 -0.00148 0.00610 -0.00967 -0.00357 2.75504 R15 2.91703 -0.00371 -0.00125 -0.01381 -0.01506 2.90196 R16 2.05870 0.00119 0.00161 0.00326 0.00487 2.06357 R17 2.09131 0.00060 0.00100 0.00209 0.00310 2.09441 R18 2.05639 0.00069 0.00144 0.00147 0.00291 2.05930 R19 2.05542 0.00097 0.00159 0.00236 0.00395 2.05937 R20 2.05858 0.00057 0.00153 0.00111 0.00265 2.06123 A1 1.86530 -0.00099 -0.00199 -0.00579 -0.00791 1.85738 A2 1.93051 -0.00037 0.00077 -0.00641 -0.00566 1.92486 A3 2.07495 0.00002 -0.00119 0.00151 0.00038 2.07534 A4 1.76576 0.00034 0.00034 -0.00220 -0.00190 1.76386 A5 1.99054 0.00060 0.00145 0.00414 0.00562 1.99616 A6 1.81143 0.00049 0.00106 0.00817 0.00922 1.82065 A7 1.79508 0.00081 0.00107 0.00098 0.00193 1.79701 A8 1.90870 -0.00022 0.00176 -0.00045 0.00136 1.91006 A9 1.95809 -0.00025 -0.00094 -0.00023 -0.00116 1.95693 A10 1.93545 -0.00023 -0.00020 0.00096 0.00076 1.93620 A11 1.97851 -0.00031 -0.00182 -0.00193 -0.00370 1.97480 A12 1.88689 0.00019 0.00028 0.00070 0.00095 1.88784 A13 1.80825 -0.00019 0.00119 -0.00230 -0.00117 1.80708 A14 1.97397 0.00020 -0.00097 0.00221 0.00128 1.97525 A15 1.93270 -0.00008 -0.00081 -0.00043 -0.00126 1.93144 A16 1.95721 -0.00016 -0.00084 -0.00179 -0.00263 1.95458 A17 1.90699 0.00022 0.00132 0.00093 0.00229 1.90928 A18 1.88404 0.00001 0.00019 0.00124 0.00142 1.88545 A19 1.85674 -0.00025 -0.00091 -0.00112 -0.00211 1.85463 A20 1.93550 -0.00002 -0.00270 -0.00293 -0.00570 1.92979 A21 2.05181 -0.00021 -0.00031 0.00202 0.00172 2.05353 A22 1.81086 -0.00057 -0.00104 -0.01212 -0.01324 1.79762 A23 1.98237 0.00039 0.00257 0.00349 0.00610 1.98847 A24 1.81251 0.00062 0.00222 0.00869 0.01093 1.82344 A25 1.91688 0.00066 -0.00059 0.00341 0.00258 1.91946 A26 2.16003 0.00041 0.00034 0.00084 0.00109 2.16112 A27 2.20594 -0.00107 0.00093 -0.00472 -0.00388 2.20206 A28 2.04654 0.00020 0.00044 0.00462 0.00505 2.05160 A29 1.92770 -0.00052 -0.00147 -0.00603 -0.00756 1.92014 A30 1.78657 -0.00147 0.00016 -0.01561 -0.01555 1.77101 A31 1.96299 0.00047 0.00033 0.00736 0.00770 1.97069 A32 1.87827 0.00197 0.00222 0.01985 0.02207 1.90034 A33 1.84067 -0.00083 -0.00176 -0.01336 -0.01531 1.82536 A34 1.89032 0.00100 0.00152 0.00730 0.00881 1.89913 A35 1.95331 -0.00047 -0.00026 -0.00408 -0.00434 1.94897 A36 1.92783 0.00062 0.00103 0.00340 0.00441 1.93224 A37 1.88956 -0.00024 -0.00080 -0.00057 -0.00137 1.88819 A38 1.89379 -0.00058 -0.00074 -0.00152 -0.00231 1.89148 A39 1.90766 -0.00036 -0.00077 -0.00444 -0.00521 1.90246 D1 -0.47996 0.00007 -0.00674 -0.01259 -0.01931 -0.49927 D2 1.57771 0.00012 -0.00566 -0.01118 -0.01682 1.56089 D3 -2.61204 0.00006 -0.00472 -0.01076 -0.01545 -2.62750 D4 1.42752 -0.00020 -0.00700 -0.02098 -0.02796 1.39956 D5 -2.79799 -0.00015 -0.00591 -0.01957 -0.02548 -2.82347 D6 -0.70456 -0.00020 -0.00498 -0.01915 -0.02411 -0.72867 D7 -2.76325 0.00016 -0.00578 -0.01413 -0.01991 -2.78316 D8 -0.70558 0.00022 -0.00470 -0.01272 -0.01742 -0.72300 D9 1.38785 0.00016 -0.00376 -0.01230 -0.01605 1.37180 D10 0.20660 0.00005 0.00937 0.01452 0.02386 0.23045 D11 -2.90882 0.00013 -0.00206 0.03330 0.03127 -2.87755 D12 -1.81407 0.00067 0.00910 0.02469 0.03376 -1.78030 D13 1.35370 0.00076 -0.00233 0.04347 0.04117 1.39487 D14 2.53633 -0.00031 0.00715 0.01486 0.02195 2.55829 D15 -0.57908 -0.00022 -0.00428 0.03364 0.02936 -0.54972 D16 0.55827 0.00019 0.00275 0.00728 0.01007 0.56834 D17 2.68151 -0.00002 0.00198 0.00482 0.00681 2.68832 D18 -1.48439 0.00008 0.00093 0.00766 0.00863 -1.47577 D19 -1.48046 0.00010 0.00022 0.00685 0.00710 -1.47336 D20 0.64279 -0.00011 -0.00055 0.00438 0.00384 0.64663 D21 2.76007 -0.00001 -0.00160 0.00723 0.00565 2.76572 D22 2.67650 0.00025 0.00133 0.00661 0.00794 2.68444 D23 -1.48344 0.00004 0.00056 0.00414 0.00468 -1.47875 D24 0.63384 0.00014 -0.00049 0.00699 0.00650 0.64034 D25 -0.45132 0.00032 0.00395 0.00272 0.00670 -0.44462 D26 1.50659 -0.00048 0.00091 -0.01344 -0.01250 1.49409 D27 -2.69570 0.00019 0.00146 -0.00267 -0.00119 -2.69689 D28 -2.58575 0.00028 0.00481 0.00248 0.00731 -2.57845 D29 -0.62785 -0.00052 0.00178 -0.01369 -0.01189 -0.63973 D30 1.45305 0.00015 0.00233 -0.00292 -0.00058 1.45247 D31 1.60928 0.00023 0.00423 0.00144 0.00568 1.61496 D32 -2.71600 -0.00058 0.00119 -0.01472 -0.01352 -2.72951 D33 -0.63510 0.00009 0.00174 -0.00395 -0.00221 -0.63731 D34 0.15585 -0.00010 -0.00845 -0.01017 -0.01861 0.13724 D35 -3.01278 -0.00016 0.00331 -0.02946 -0.02614 -3.03892 D36 -1.88699 0.00028 -0.00451 -0.00089 -0.00543 -1.89242 D37 1.22757 0.00022 0.00724 -0.02017 -0.01296 1.21461 D38 2.44021 -0.00030 -0.00765 -0.00574 -0.01337 2.42683 D39 -0.72842 -0.00036 0.00411 -0.02503 -0.02090 -0.74932 D40 -2.61202 -0.00002 -0.00806 -0.14954 -0.15759 -2.76962 D41 -0.33234 0.00034 -0.00863 -0.14049 -0.14918 -0.48152 D42 1.62072 -0.00153 -0.01113 -0.16563 -0.17665 1.44407 D43 0.56016 0.00005 -0.02132 -0.12773 -0.14908 0.41108 D44 2.83984 0.00041 -0.02189 -0.11868 -0.14067 2.69917 D45 -1.49029 -0.00146 -0.02439 -0.14382 -0.16813 -1.65842 D46 -3.12574 0.00017 -0.00203 0.01047 0.00843 -3.11730 D47 -1.04408 0.00025 -0.00220 0.01201 0.00979 -1.03429 D48 1.08571 -0.00009 -0.00264 0.00591 0.00324 1.08896 D49 0.89422 0.00027 -0.00062 0.00750 0.00690 0.90112 D50 2.97587 0.00035 -0.00078 0.00904 0.00826 2.98414 D51 -1.17752 0.00001 -0.00122 0.00294 0.00171 -1.17581 D52 -1.12557 -0.00018 -0.00002 0.00751 0.00752 -1.11804 D53 0.95609 -0.00010 -0.00018 0.00906 0.00889 0.96498 D54 3.08588 -0.00044 -0.00062 0.00296 0.00234 3.08822 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.284388 0.001800 NO RMS Displacement 0.082303 0.001200 NO Predicted change in Energy=-4.193094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064120 0.234256 0.085600 2 6 0 -0.005807 0.084285 1.612500 3 6 0 1.499831 -0.087222 1.885415 4 6 0 2.164602 0.765548 0.788278 5 6 0 1.208116 0.826450 -0.320037 6 6 0 1.444593 1.423716 -1.628788 7 6 0 2.900742 1.546586 -2.100766 8 1 0 2.914074 2.030790 -3.076925 9 1 0 3.496722 2.147959 -1.414650 10 1 0 3.358704 0.561543 -2.199298 11 1 0 0.793793 0.961252 -2.373797 12 1 0 1.026893 2.440308 -1.485873 13 1 0 2.240924 1.823211 1.109985 14 1 0 3.178953 0.498924 0.483886 15 1 0 1.793310 0.232204 2.883750 16 1 0 1.797169 -1.131028 1.763439 17 1 0 -0.386398 0.994149 2.081918 18 1 0 -0.602831 -0.754686 1.965067 19 1 0 -0.000528 -0.763148 -0.402565 20 1 0 -0.942804 0.700544 -0.366085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535355 0.000000 3 C 2.405955 1.539754 0.000000 4 C 2.396504 2.419533 1.540404 0.000000 5 C 1.460760 2.399816 2.404976 1.465243 0.000000 6 C 2.574910 3.795219 3.825651 2.606494 1.457902 7 C 3.910603 4.937074 4.530068 3.081964 2.560191 8 H 4.700930 5.857073 5.577712 4.135498 3.458491 9 H 4.311914 5.068540 4.458030 2.922070 2.860469 10 H 4.128389 5.106614 4.534444 3.223834 2.868244 11 H 2.704288 4.159206 4.442823 3.451976 2.099468 12 H 2.920018 4.027063 4.240007 3.044827 1.999138 13 H 2.981169 2.885166 2.190950 1.108139 2.026126 14 H 3.278140 3.404172 2.264354 1.092085 2.153547 15 H 3.358525 2.207890 1.088502 2.193927 3.310563 16 H 2.853688 2.179562 1.092162 2.164011 2.918831 17 H 2.160228 1.092271 2.183079 2.869384 2.887903 18 H 2.191030 1.088399 2.207497 3.369663 3.316809 19 H 1.112278 2.186014 2.818298 2.905650 1.998613 20 H 1.092488 2.274321 3.414131 3.315532 2.155094 6 7 8 9 10 6 C 0.000000 7 C 1.535653 0.000000 8 H 2.150584 1.089733 0.000000 9 H 2.186691 1.089769 1.765324 0.000000 10 H 2.175463 1.090755 1.768223 1.775229 0.000000 11 H 1.091994 2.203723 2.476669 3.103878 2.601727 12 H 1.108313 2.165212 2.502120 2.488091 3.078323 13 H 2.880038 3.289499 4.245755 2.838357 3.713838 14 H 2.885591 2.802753 3.885377 2.534705 2.689927 15 H 4.680203 5.272514 6.326189 5.004794 5.328817 16 H 4.261247 4.829034 5.888437 4.872420 4.583281 17 H 4.160096 5.348394 6.211393 5.351250 5.704537 18 H 4.674738 5.839682 6.749014 6.054269 5.896452 19 H 2.893851 4.078741 4.842850 4.661503 4.033298 20 H 2.795902 4.300902 4.898339 4.785802 4.677923 11 12 13 14 15 11 H 0.000000 12 H 1.740790 0.000000 13 H 3.869612 2.931409 0.000000 14 H 3.750878 3.504324 1.739434 0.000000 15 H 5.401143 4.955474 2.424438 2.783970 0.000000 16 H 4.743534 4.889355 3.058013 2.490647 1.764515 17 H 4.609482 4.100963 2.921441 3.938359 2.444304 18 H 4.870395 4.977246 3.932386 4.250567 2.749441 19 H 2.736834 3.534301 3.741813 3.533796 3.874073 20 H 2.667330 2.856644 3.684466 4.213310 4.274001 16 17 18 19 20 16 H 0.000000 17 H 3.063620 0.000000 18 H 2.437681 1.766047 0.000000 19 H 2.838771 3.067514 2.443056 0.000000 20 H 3.923898 2.527550 2.769033 1.741152 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829130 -1.211958 -0.172234 2 6 0 2.122440 -0.450618 0.151843 3 6 0 1.758122 1.007383 -0.183343 4 6 0 0.258475 1.092019 0.158329 5 6 0 -0.267758 -0.269976 0.035916 6 6 0 -1.666713 -0.665061 0.146878 7 6 0 -2.731438 0.404785 -0.135999 8 1 0 -3.718090 -0.033854 0.011077 9 1 0 -2.634332 1.256794 0.536495 10 1 0 -2.661331 0.755784 -1.166354 11 1 0 -1.838243 -1.591823 -0.404611 12 1 0 -1.728666 -0.959495 1.213568 13 1 0 0.116360 1.318362 1.233756 14 1 0 -0.337897 1.845631 -0.360380 15 1 0 2.344967 1.734690 0.374755 16 1 0 1.899166 1.204824 -1.248210 17 1 0 2.352898 -0.561083 1.213795 18 1 0 2.970887 -0.821901 -0.419908 19 1 0 0.751374 -1.391487 -1.267171 20 1 0 0.669363 -2.195890 0.274847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6335910 1.7128264 1.3999014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6287117007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.829130 -1.211958 -0.172234 2 C 2 1.9255 1.100 2.122440 -0.450618 0.151843 3 C 3 1.9255 1.100 1.758122 1.007383 -0.183343 4 C 4 1.9255 1.100 0.258475 1.092019 0.158329 5 C 5 1.9255 1.100 -0.267758 -0.269976 0.035916 6 C 6 1.9255 1.100 -1.666713 -0.665061 0.146878 7 C 7 1.9255 1.100 -2.731438 0.404785 -0.135999 8 H 8 1.4430 1.100 -3.718090 -0.033854 0.011077 9 H 9 1.4430 1.100 -2.634332 1.256794 0.536495 10 H 10 1.4430 1.100 -2.661331 0.755784 -1.166354 11 H 11 1.4430 1.100 -1.838243 -1.591823 -0.404611 12 H 12 1.4430 1.100 -1.728666 -0.959495 1.213568 13 H 13 1.4430 1.100 0.116360 1.318362 1.233756 14 H 14 1.4430 1.100 -0.337897 1.845631 -0.360380 15 H 15 1.4430 1.100 2.344967 1.734690 0.374755 16 H 16 1.4430 1.100 1.899166 1.204824 -1.248210 17 H 17 1.4430 1.100 2.352898 -0.561083 1.213795 18 H 18 1.4430 1.100 2.970887 -0.821901 -0.419908 19 H 19 1.4430 1.100 0.751374 -1.391487 -1.267171 20 H 20 1.4430 1.100 0.669363 -2.195890 0.274847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.17D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.006194 0.001492 -0.003066 Ang= -0.81 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= 6203532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1438. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1438 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1438. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1216 883. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.452281762 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0052 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 -0.001125312 0.000277532 -0.002323139 2 6 0.000094778 -0.000705866 0.000586082 3 6 0.000160962 0.000141940 0.000565309 4 6 -0.000580794 -0.000094003 -0.000173487 5 6 -0.000033088 -0.000678960 -0.000473218 6 6 0.007016405 0.000934445 0.000977427 7 6 -0.003522167 -0.000389145 0.000091926 8 1 0.000576975 -0.000142665 0.000246467 9 1 0.000136199 -0.000097166 -0.000054922 10 1 0.000280710 0.000250845 -0.000173083 11 1 -0.001337515 0.000287835 0.000038742 12 1 -0.002004857 -0.000370529 -0.000437290 13 1 -0.000155942 0.000141702 -0.000111188 14 1 -0.000411039 -0.000058348 -0.000278962 15 1 -0.000101065 -0.000324252 -0.000254792 16 1 -0.000086397 0.000225067 -0.000058631 17 1 0.000189691 -0.000161255 -0.000080166 18 1 0.000069555 0.000369969 0.000161907 19 1 0.000384577 0.000218123 0.001089603 20 1 0.000448326 0.000174731 0.000661413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016405 RMS 0.001171308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459394 RMS 0.000437395 Search for a local minimum. Step number 6 out of a maximum of 120 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 5 6 DE= -5.45D-04 DEPred=-4.19D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.2000D+00 1.2144D+00 Trust test= 1.30D+00 RLast= 4.05D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00144 0.00292 0.00341 0.00398 0.01238 Eigenvalues --- 0.01561 0.03069 0.03273 0.03922 0.04094 Eigenvalues --- 0.04585 0.05177 0.05352 0.05465 0.05772 Eigenvalues --- 0.05909 0.06000 0.06319 0.06729 0.06823 Eigenvalues --- 0.07880 0.08745 0.08874 0.09546 0.10602 Eigenvalues --- 0.11647 0.13551 0.15577 0.16020 0.16025 Eigenvalues --- 0.20735 0.21021 0.22526 0.24541 0.26249 Eigenvalues --- 0.26986 0.27648 0.28253 0.28406 0.28966 Eigenvalues --- 0.31651 0.31761 0.31899 0.31912 0.31955 Eigenvalues --- 0.32019 0.32092 0.32103 0.32109 0.32118 Eigenvalues --- 0.32123 0.32286 0.33227 0.38279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.02827140D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25785 -1.25785 Iteration 1 RMS(Cart)= 0.09854492 RMS(Int)= 0.00545736 Iteration 2 RMS(Cart)= 0.00738372 RMS(Int)= 0.00014207 Iteration 3 RMS(Cart)= 0.00005338 RMS(Int)= 0.00013295 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90140 0.00080 -0.00979 0.01026 0.00045 2.90185 R2 2.76044 0.00015 0.00755 -0.00105 0.00645 2.76688 R3 2.10190 -0.00065 0.00546 -0.00561 -0.00015 2.10175 R4 2.06450 -0.00056 0.00002 -0.00300 -0.00298 2.06153 R5 2.90971 -0.00029 0.00106 -0.00204 -0.00097 2.90874 R6 2.06409 -0.00023 0.00185 -0.00183 0.00002 2.06411 R7 2.05678 -0.00028 0.00385 -0.00345 0.00040 2.05717 R8 2.91094 0.00001 -0.00271 0.00198 -0.00067 2.91027 R9 2.05697 -0.00035 0.00330 -0.00336 -0.00006 2.05691 R10 2.06389 -0.00025 0.00172 -0.00196 -0.00023 2.06366 R11 2.76891 -0.00086 0.00039 -0.00330 -0.00290 2.76601 R12 2.09408 0.00010 0.00320 -0.00061 0.00258 2.09666 R13 2.06374 -0.00029 0.00233 -0.00294 -0.00061 2.06313 R14 2.75504 -0.00024 -0.00449 0.00435 -0.00014 2.75490 R15 2.90196 -0.00246 -0.01895 -0.00398 -0.02293 2.87903 R16 2.06357 0.00066 0.00613 0.00065 0.00678 2.07035 R17 2.09441 0.00035 0.00390 0.00058 0.00447 2.09888 R18 2.05930 -0.00028 0.00366 -0.00336 0.00031 2.05960 R19 2.05937 -0.00002 0.00497 -0.00267 0.00229 2.06166 R20 2.06123 -0.00008 0.00333 -0.00192 0.00141 2.06264 A1 1.85738 -0.00013 -0.00995 0.00301 -0.00716 1.85022 A2 1.92486 -0.00055 -0.00712 -0.00700 -0.01418 1.91068 A3 2.07534 -0.00013 0.00048 -0.00152 -0.00093 2.07441 A4 1.76386 0.00024 -0.00239 0.00153 -0.00104 1.76282 A5 1.99616 0.00012 0.00707 0.00026 0.00741 2.00358 A6 1.82065 0.00050 0.01160 0.00361 0.01518 1.83582 A7 1.79701 -0.00000 0.00242 -0.00263 -0.00036 1.79664 A8 1.91006 -0.00003 0.00171 -0.00040 0.00140 1.91146 A9 1.95693 0.00015 -0.00146 0.00459 0.00314 1.96007 A10 1.93620 -0.00009 0.00095 -0.00347 -0.00251 1.93369 A11 1.97480 0.00002 -0.00466 0.00395 -0.00063 1.97418 A12 1.88784 -0.00005 0.00120 -0.00211 -0.00094 1.88690 A13 1.80708 -0.00027 -0.00147 -0.00274 -0.00430 1.80278 A14 1.97525 0.00004 0.00161 -0.00005 0.00161 1.97687 A15 1.93144 0.00009 -0.00159 0.00065 -0.00093 1.93050 A16 1.95458 0.00020 -0.00331 0.00461 0.00129 1.95587 A17 1.90928 0.00002 0.00288 -0.00127 0.00168 1.91095 A18 1.88545 -0.00008 0.00178 -0.00122 0.00055 1.88600 A19 1.85463 0.00060 -0.00265 0.00567 0.00291 1.85754 A20 1.92979 -0.00003 -0.00717 0.00298 -0.00429 1.92550 A21 2.05353 -0.00004 0.00216 0.00203 0.00422 2.05775 A22 1.79762 -0.00020 -0.01666 0.00532 -0.01141 1.78621 A23 1.98847 -0.00053 0.00767 -0.00843 -0.00073 1.98774 A24 1.82344 0.00016 0.01375 -0.00706 0.00672 1.83016 A25 1.91946 -0.00017 0.00324 -0.00479 -0.00175 1.91770 A26 2.16112 0.00049 0.00137 0.00235 0.00376 2.16488 A27 2.20206 -0.00032 -0.00488 0.00223 -0.00263 2.19943 A28 2.05160 0.00116 0.00636 0.01385 0.01998 2.07158 A29 1.92014 -0.00099 -0.00951 -0.00777 -0.01752 1.90262 A30 1.77101 -0.00080 -0.01956 0.00503 -0.01526 1.75575 A31 1.97069 0.00028 0.00968 0.00040 0.01020 1.98088 A32 1.90034 0.00094 0.02775 0.00444 0.03214 1.93248 A33 1.82536 -0.00086 -0.01926 -0.01919 -0.03897 1.78639 A34 1.89913 0.00075 0.01108 0.00267 0.01369 1.91282 A35 1.94897 -0.00001 -0.00546 0.00254 -0.00290 1.94607 A36 1.93224 0.00040 0.00555 0.00120 0.00669 1.93893 A37 1.88819 -0.00036 -0.00172 -0.00289 -0.00459 1.88360 A38 1.89148 -0.00052 -0.00291 -0.00340 -0.00643 1.88505 A39 1.90246 -0.00029 -0.00655 -0.00040 -0.00693 1.89552 D1 -0.49927 0.00004 -0.02429 0.00095 -0.02330 -0.52257 D2 1.56089 -0.00007 -0.02116 -0.00459 -0.02576 1.53513 D3 -2.62750 -0.00006 -0.01944 -0.00456 -0.02397 -2.65147 D4 1.39956 0.00001 -0.03517 0.00113 -0.03398 1.36558 D5 -2.82347 -0.00011 -0.03205 -0.00441 -0.03644 -2.85991 D6 -0.72867 -0.00009 -0.03033 -0.00438 -0.03465 -0.76332 D7 -2.78316 0.00012 -0.02504 -0.00106 -0.02608 -2.80924 D8 -0.72300 0.00000 -0.02191 -0.00661 -0.02854 -0.75154 D9 1.37180 0.00002 -0.02019 -0.00658 -0.02675 1.34505 D10 0.23045 -0.00012 0.03001 -0.00558 0.02438 0.25484 D11 -2.87755 0.00004 0.03933 0.00070 0.04004 -2.83751 D12 -1.78030 0.00043 0.04247 0.00042 0.04287 -1.73743 D13 1.39487 0.00060 0.05179 0.00670 0.05852 1.45340 D14 2.55829 -0.00033 0.02761 -0.00474 0.02280 2.58109 D15 -0.54972 -0.00016 0.03694 0.00154 0.03846 -0.51126 D16 0.56834 -0.00013 0.01267 0.00090 0.01365 0.58198 D17 2.68832 -0.00004 0.00857 0.00471 0.01330 2.70163 D18 -1.47577 -0.00005 0.01085 0.00357 0.01447 -1.46130 D19 -1.47336 -0.00006 0.00893 0.00437 0.01336 -1.46000 D20 0.64663 0.00003 0.00483 0.00818 0.01302 0.65964 D21 2.76572 0.00003 0.00711 0.00704 0.01418 2.77990 D22 2.68444 0.00006 0.00999 0.00686 0.01688 2.70132 D23 -1.47875 0.00015 0.00589 0.01066 0.01654 -1.46222 D24 0.64034 0.00015 0.00817 0.00953 0.01770 0.65804 D25 -0.44462 -0.00012 0.00842 -0.00724 0.00122 -0.44340 D26 1.49409 -0.00006 -0.01572 0.00322 -0.01248 1.48161 D27 -2.69689 0.00009 -0.00150 -0.00236 -0.00385 -2.70074 D28 -2.57845 -0.00011 0.00919 -0.00794 0.00129 -2.57716 D29 -0.63973 -0.00005 -0.01495 0.00252 -0.01241 -0.65215 D30 1.45247 0.00010 -0.00073 -0.00306 -0.00378 1.44869 D31 1.61496 -0.00015 0.00714 -0.00851 -0.00135 1.61361 D32 -2.72951 -0.00010 -0.01700 0.00195 -0.01505 -2.74456 D33 -0.63731 0.00006 -0.00278 -0.00363 -0.00642 -0.64373 D34 0.13724 0.00009 -0.02341 0.00740 -0.01606 0.12118 D35 -3.03892 -0.00006 -0.03288 0.00093 -0.03194 -3.07086 D36 -1.89242 -0.00002 -0.00683 -0.00054 -0.00745 -1.89986 D37 1.21461 -0.00018 -0.01630 -0.00701 -0.02333 1.19128 D38 2.42683 0.00014 -0.01682 0.00836 -0.00848 2.41835 D39 -0.74932 -0.00001 -0.02629 0.00190 -0.02437 -0.77369 D40 -2.76962 -0.00002 -0.19823 0.00144 -0.19682 -2.96644 D41 -0.48152 0.00047 -0.18765 0.00716 -0.18085 -0.66237 D42 1.44407 -0.00122 -0.22219 -0.01474 -0.23654 1.20753 D43 0.41108 0.00017 -0.18752 0.00889 -0.17867 0.23241 D44 2.69917 0.00066 -0.17694 0.01461 -0.16269 2.53648 D45 -1.65842 -0.00103 -0.21149 -0.00730 -0.21839 -1.87681 D46 -3.11730 -0.00010 0.01061 0.00338 0.01390 -3.10340 D47 -1.03429 -0.00007 0.01232 0.00309 0.01529 -1.01899 D48 1.08896 -0.00017 0.00408 0.00517 0.00910 1.09805 D49 0.90112 -0.00003 0.00868 0.00098 0.00962 0.91074 D50 2.98414 -0.00001 0.01040 0.00069 0.01101 2.99514 D51 -1.17581 -0.00010 0.00216 0.00277 0.00481 -1.17099 D52 -1.11804 0.00027 0.00946 0.02158 0.03128 -1.08677 D53 0.96498 0.00030 0.01118 0.02129 0.03266 0.99764 D54 3.08822 0.00020 0.00294 0.02337 0.02647 3.11469 Item Value Threshold Converged? Maximum Force 0.002459 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.335693 0.001800 NO RMS Displacement 0.102406 0.001200 NO Predicted change in Energy=-3.013330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079683 0.251288 0.095768 2 6 0 -0.002972 0.151177 1.626175 3 6 0 1.491601 -0.115775 1.879653 4 6 0 2.187588 0.667746 0.751183 5 6 0 1.218001 0.770396 -0.340514 6 6 0 1.462556 1.358615 -1.651794 7 6 0 2.899490 1.648121 -2.067140 8 1 0 2.908109 2.118683 -3.050180 9 1 0 3.389528 2.325600 -1.366334 10 1 0 3.483632 0.728118 -2.128347 11 1 0 0.894121 0.801377 -2.404566 12 1 0 0.881210 2.300973 -1.564576 13 1 0 2.325281 1.728303 1.046582 14 1 0 3.177591 0.334800 0.433400 15 1 0 1.824442 0.204467 2.865262 16 1 0 1.715041 -1.179675 1.776000 17 1 0 -0.307777 1.101629 2.069809 18 1 0 -0.649705 -0.629909 2.022041 19 1 0 -0.058529 -0.769997 -0.344136 20 1 0 -0.943586 0.739705 -0.357234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535595 0.000000 3 C 2.405393 1.539241 0.000000 4 C 2.396565 2.414748 1.540048 0.000000 5 C 1.464172 2.396262 2.406096 1.463708 0.000000 6 C 2.580436 3.788239 3.826981 2.603319 1.457828 7 C 3.937612 4.930081 4.546499 3.067717 2.564965 8 H 4.723458 5.849253 5.594868 4.132158 3.466501 9 H 4.298365 5.019192 4.483176 2.945678 2.861206 10 H 4.227442 5.156132 4.554603 3.158333 2.886385 11 H 2.739081 4.180240 4.421841 3.413161 2.089537 12 H 2.807360 3.947695 4.251584 3.120384 1.988574 13 H 2.978166 2.871239 2.188528 1.109505 2.016852 14 H 3.275791 3.401824 2.266545 1.091762 2.151437 15 H 3.361247 2.208533 1.088469 2.194501 3.311351 16 H 2.844621 2.178344 1.092040 2.164836 2.920523 17 H 2.161468 1.092281 2.180825 2.855500 2.871824 18 H 2.193617 1.088609 2.206763 3.368861 3.321272 19 H 1.112199 2.175723 2.788574 2.883032 2.000588 20 H 1.090913 2.272670 3.415501 3.322351 2.161869 6 7 8 9 10 6 C 0.000000 7 C 1.523518 0.000000 8 H 2.150072 1.089895 0.000000 9 H 2.174803 1.090983 1.763495 0.000000 10 H 2.170109 1.091500 1.764844 1.772419 0.000000 11 H 1.095581 2.202802 2.491638 3.102940 2.605231 12 H 1.110680 2.179964 2.519636 2.516261 3.092622 13 H 2.856955 3.167240 4.156385 2.703988 3.524531 14 H 2.887486 2.838107 3.923033 2.692071 2.609772 15 H 4.676197 5.250567 6.311182 4.985490 5.288030 16 H 4.272755 4.916205 5.966120 4.996511 4.691643 17 H 4.129219 5.263037 6.131118 5.193770 5.669110 18 H 4.681125 5.874318 6.777922 6.044132 6.012855 19 H 2.924835 4.191171 4.946523 4.745178 4.239653 20 H 2.801509 4.303282 4.897866 4.723264 4.768357 11 12 13 14 15 11 H 0.000000 12 H 1.718877 0.000000 13 H 3.849393 3.038328 0.000000 14 H 3.672326 3.623688 1.744785 0.000000 15 H 5.384504 4.990841 2.424977 2.786028 0.000000 16 H 4.698469 4.895880 3.059539 2.497050 1.764740 17 H 4.642708 4.007602 2.893563 3.926022 2.446222 18 H 4.901716 4.878278 3.919595 4.254719 2.743831 19 H 2.760821 3.435614 3.722653 3.506795 3.846478 20 H 2.751824 2.687958 3.692359 4.215822 4.281698 16 17 18 19 20 16 H 0.000000 17 H 3.063081 0.000000 18 H 2.440246 1.765623 0.000000 19 H 2.794345 3.064676 2.442929 0.000000 20 H 3.911905 2.534912 2.761006 1.750057 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845581 -1.215362 -0.162552 2 6 0 2.110740 -0.437474 0.227723 3 6 0 1.765086 1.007308 -0.175252 4 6 0 0.248775 1.092985 0.080109 5 6 0 -0.266514 -0.273011 -0.024642 6 6 0 -1.666664 -0.669962 0.060629 7 6 0 -2.739422 0.407966 -0.030846 8 1 0 -3.723650 -0.044777 0.088276 9 1 0 -2.618779 1.159523 0.750724 10 1 0 -2.712897 0.907209 -1.001117 11 1 0 -1.839349 -1.516360 -0.613232 12 1 0 -1.681003 -1.154922 1.059738 13 1 0 0.050433 1.340390 1.143336 14 1 0 -0.324611 1.826738 -0.489784 15 1 0 2.317834 1.755318 0.390182 16 1 0 1.965529 1.168787 -1.236524 17 1 0 2.267069 -0.512370 1.306161 18 1 0 3.000363 -0.818842 -0.270474 19 1 0 0.841384 -1.389349 -1.261049 20 1 0 0.672182 -2.196040 0.282751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6576139 1.7128267 1.3967064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7678156449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.845581 -1.215362 -0.162552 2 C 2 1.9255 1.100 2.110740 -0.437474 0.227723 3 C 3 1.9255 1.100 1.765086 1.007308 -0.175252 4 C 4 1.9255 1.100 0.248775 1.092985 0.080109 5 C 5 1.9255 1.100 -0.266514 -0.273011 -0.024642 6 C 6 1.9255 1.100 -1.666664 -0.669962 0.060629 7 C 7 1.9255 1.100 -2.739422 0.407966 -0.030846 8 H 8 1.4430 1.100 -3.723650 -0.044777 0.088276 9 H 9 1.4430 1.100 -2.618779 1.159523 0.750724 10 H 10 1.4430 1.100 -2.712897 0.907209 -1.001117 11 H 11 1.4430 1.100 -1.839349 -1.516360 -0.613232 12 H 12 1.4430 1.100 -1.681003 -1.154922 1.059738 13 H 13 1.4430 1.100 0.050433 1.340390 1.143336 14 H 14 1.4430 1.100 -0.324611 1.826738 -0.489784 15 H 15 1.4430 1.100 2.317834 1.755318 0.390182 16 H 16 1.4430 1.100 1.965529 1.168787 -1.236524 17 H 17 1.4430 1.100 2.267069 -0.512370 1.306161 18 H 18 1.4430 1.100 3.000363 -0.818842 -0.270474 19 H 19 1.4430 1.100 0.841384 -1.389349 -1.261049 20 H 20 1.4430 1.100 0.672182 -2.196040 0.282751 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.91D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.005407 0.001808 -0.001562 Ang= -0.68 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= 6351075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1232 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-13 for 1093 1070. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.452288894 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0052 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 0.000331063 -0.001062658 -0.002957495 2 6 0.000207682 -0.000677802 0.001825138 3 6 0.000142198 0.000175181 -0.000003244 4 6 -0.001573213 0.000603457 0.000541209 5 6 0.000686365 -0.001022374 -0.000414297 6 6 -0.001220150 0.002807608 0.002909614 7 6 0.000565438 -0.000898696 0.000036339 8 1 -0.000295033 -0.000110940 0.000334522 9 1 0.000100227 -0.000366377 -0.000246321 10 1 -0.000132351 0.000421251 -0.000137563 11 1 -0.000338001 -0.000462327 -0.000103835 12 1 0.000771588 -0.000422706 -0.001732182 13 1 0.000648864 -0.000350118 -0.000099801 14 1 0.000206841 0.000489701 -0.000360269 15 1 -0.000146909 -0.000267856 -0.000278622 16 1 0.000091750 0.000107190 -0.000118208 17 1 -0.000002918 -0.000130079 -0.000165772 18 1 0.000042087 0.000360125 -0.000327132 19 1 -0.000309808 0.000645655 0.000944561 20 1 0.000224281 0.000161766 0.000353358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957495 RMS 0.000870437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606469 RMS 0.000372549 Search for a local minimum. Step number 7 out of a maximum of 120 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 6 7 DE= -7.13D-06 DEPred=-3.01D-04 R= 2.37D-02 Trust test= 2.37D-02 RLast= 5.14D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00257 0.00306 0.00357 0.00402 0.01238 Eigenvalues --- 0.01574 0.02884 0.03255 0.03909 0.04071 Eigenvalues --- 0.04269 0.05191 0.05350 0.05448 0.05671 Eigenvalues --- 0.05926 0.06006 0.06337 0.06740 0.06781 Eigenvalues --- 0.07653 0.08759 0.09169 0.09770 0.10585 Eigenvalues --- 0.11636 0.13792 0.15563 0.16019 0.16082 Eigenvalues --- 0.20779 0.21056 0.22521 0.24400 0.26104 Eigenvalues --- 0.26987 0.27662 0.28264 0.28391 0.28772 Eigenvalues --- 0.31691 0.31759 0.31899 0.31904 0.31953 Eigenvalues --- 0.32021 0.32092 0.32107 0.32115 0.32121 Eigenvalues --- 0.32191 0.32278 0.33143 0.37810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.53026817D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.19985 1.76653 -0.96638 Iteration 1 RMS(Cart)= 0.00838386 RMS(Int)= 0.00007856 Iteration 2 RMS(Cart)= 0.00004452 RMS(Int)= 0.00007130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90185 0.00112 -0.00788 0.00919 0.00130 2.90315 R2 2.76688 -0.00034 0.00064 0.00066 0.00124 2.76812 R3 2.10175 -0.00096 0.00431 -0.00540 -0.00109 2.10066 R4 2.06153 -0.00026 0.00240 -0.00287 -0.00048 2.06105 R5 2.90874 -0.00016 0.00159 -0.00211 -0.00050 2.90825 R6 2.06411 -0.00017 0.00141 -0.00145 -0.00004 2.06407 R7 2.05717 -0.00040 0.00264 -0.00271 -0.00007 2.05710 R8 2.91027 -0.00012 -0.00154 0.00086 -0.00063 2.90964 R9 2.05691 -0.00036 0.00258 -0.00272 -0.00014 2.05677 R10 2.06366 -0.00010 0.00151 -0.00150 0.00001 2.06366 R11 2.76601 -0.00046 0.00263 -0.00299 -0.00038 2.76563 R12 2.09666 -0.00027 0.00039 -0.00057 -0.00018 2.09648 R13 2.06313 0.00013 0.00228 -0.00200 0.00027 2.06340 R14 2.75490 -0.00066 -0.00334 0.00289 -0.00045 2.75445 R15 2.87903 0.00005 0.00379 -0.00680 -0.00300 2.87603 R16 2.07035 0.00049 -0.00072 0.00203 0.00132 2.07167 R17 2.09888 -0.00091 -0.00059 0.00010 -0.00048 2.09840 R18 2.05960 -0.00035 0.00257 -0.00264 -0.00007 2.05953 R19 2.06166 -0.00034 0.00198 -0.00175 0.00023 2.06189 R20 2.06264 -0.00041 0.00143 -0.00147 -0.00004 2.06260 A1 1.85022 -0.00021 -0.00192 0.00045 -0.00166 1.84857 A2 1.91068 -0.00051 0.00588 -0.00906 -0.00323 1.90745 A3 2.07441 0.00005 0.00111 -0.00246 -0.00126 2.07315 A4 1.76282 0.00046 -0.00101 0.00464 0.00351 1.76633 A5 2.00358 0.00007 -0.00050 -0.00018 -0.00060 2.00298 A6 1.83582 0.00018 -0.00324 0.00718 0.00393 1.83976 A7 1.79664 -0.00020 0.00215 -0.00174 0.00028 1.79693 A8 1.91146 0.00006 0.00020 -0.00078 -0.00050 1.91096 A9 1.96007 -0.00015 -0.00363 0.00390 0.00026 1.96032 A10 1.93369 -0.00000 0.00274 -0.00313 -0.00040 1.93329 A11 1.97418 0.00032 -0.00308 0.00355 0.00056 1.97473 A12 1.88690 -0.00004 0.00167 -0.00187 -0.00022 1.88668 A13 1.80278 -0.00001 0.00231 -0.00316 -0.00093 1.80185 A14 1.97687 -0.00005 -0.00005 0.00037 0.00036 1.97723 A15 1.93050 0.00009 -0.00048 0.00038 -0.00010 1.93041 A16 1.95587 0.00008 -0.00358 0.00446 0.00087 1.95674 A17 1.91095 -0.00009 0.00087 -0.00119 -0.00025 1.91071 A18 1.88600 -0.00002 0.00093 -0.00091 0.00001 1.88601 A19 1.85754 0.00016 -0.00437 0.00407 -0.00041 1.85713 A20 1.92550 0.00019 -0.00208 0.00352 0.00132 1.92683 A21 2.05775 0.00023 -0.00171 0.00146 -0.00024 2.05751 A22 1.78621 0.00023 -0.00366 0.00409 0.00034 1.78655 A23 1.98774 -0.00043 0.00648 -0.00848 -0.00195 1.98579 A24 1.83016 -0.00038 0.00519 -0.00408 0.00116 1.83132 A25 1.91770 0.00020 0.00390 -0.00313 0.00058 1.91829 A26 2.16488 0.00015 -0.00195 0.00278 0.00090 2.16578 A27 2.19943 -0.00035 -0.00165 0.00011 -0.00146 2.19797 A28 2.07158 -0.00078 -0.01110 0.01115 0.00008 2.07165 A29 1.90262 -0.00016 0.00672 -0.01117 -0.00455 1.89807 A30 1.75575 0.00161 -0.00282 0.00791 0.00499 1.76074 A31 1.98088 0.00014 -0.00072 -0.00094 -0.00169 1.97919 A32 1.93248 -0.00034 -0.00439 0.01030 0.00598 1.93846 A33 1.78639 -0.00025 0.01638 -0.02048 -0.00447 1.78192 A34 1.91282 -0.00052 -0.00244 0.00367 0.00119 1.91401 A35 1.94607 0.00038 -0.00187 0.00211 0.00025 1.94632 A36 1.93893 0.00023 -0.00109 0.00246 0.00134 1.94027 A37 1.88360 0.00008 0.00236 -0.00286 -0.00049 1.88311 A38 1.88505 0.00006 0.00291 -0.00386 -0.00103 1.88401 A39 1.89552 -0.00024 0.00052 -0.00190 -0.00137 1.89415 D1 -0.52257 0.00005 -0.00001 -0.00057 -0.00052 -0.52309 D2 1.53513 -0.00002 0.00435 -0.00543 -0.00105 1.53407 D3 -2.65147 -0.00013 0.00425 -0.00580 -0.00150 -2.65297 D4 1.36558 0.00026 0.00016 0.00115 0.00136 1.36694 D5 -2.85991 0.00019 0.00453 -0.00372 0.00083 -2.85908 D6 -0.76332 0.00008 0.00442 -0.00408 0.00038 -0.76294 D7 -2.80924 0.00011 0.00163 0.00137 0.00303 -2.80621 D8 -0.75154 0.00004 0.00600 -0.00350 0.00249 -0.74905 D9 1.34505 -0.00007 0.00589 -0.00386 0.00204 1.34710 D10 0.25484 -0.00014 0.00354 -0.00630 -0.00279 0.25205 D11 -2.83751 -0.00022 -0.00182 -0.00135 -0.00316 -2.84067 D12 -1.73743 0.00030 -0.00168 0.00161 -0.00009 -1.73752 D13 1.45340 0.00022 -0.00704 0.00656 -0.00046 1.45294 D14 2.58109 -0.00020 0.00297 -0.00943 -0.00651 2.57458 D15 -0.51126 -0.00028 -0.00239 -0.00448 -0.00688 -0.51814 D16 0.58198 0.00004 -0.00119 0.00473 0.00363 0.58562 D17 2.70163 0.00009 -0.00406 0.00831 0.00428 2.70591 D18 -1.46130 0.00010 -0.00324 0.00766 0.00447 -1.45683 D19 -1.46000 0.00007 -0.00383 0.00800 0.00424 -1.45577 D20 0.65964 0.00013 -0.00671 0.01158 0.00488 0.66452 D21 2.77990 0.00014 -0.00588 0.01093 0.00507 2.78497 D22 2.70132 -0.00010 -0.00583 0.01021 0.00442 2.70574 D23 -1.46222 -0.00004 -0.00870 0.01379 0.00507 -1.45715 D24 0.65804 -0.00003 -0.00788 0.01314 0.00526 0.66330 D25 -0.44340 -0.00027 0.00549 -0.01052 -0.00500 -0.44840 D26 1.48161 0.00017 -0.00209 -0.00214 -0.00421 1.47740 D27 -2.70074 -0.00001 0.00193 -0.00366 -0.00171 -2.70245 D28 -2.57716 -0.00024 0.00603 -0.01137 -0.00531 -2.58247 D29 -0.65215 0.00019 -0.00155 -0.00299 -0.00452 -0.65667 D30 1.44869 0.00001 0.00247 -0.00451 -0.00203 1.44666 D31 1.61361 -0.00021 0.00656 -0.01229 -0.00571 1.60790 D32 -2.74456 0.00022 -0.00102 -0.00391 -0.00492 -2.74948 D33 -0.64373 0.00005 0.00300 -0.00542 -0.00243 -0.64615 D34 0.12118 0.00016 -0.00514 0.00991 0.00475 0.12593 D35 -3.07086 0.00026 0.00030 0.00492 0.00521 -3.06565 D36 -1.89986 -0.00021 0.00071 0.00265 0.00329 -1.89658 D37 1.19128 -0.00011 0.00614 -0.00234 0.00375 1.19503 D38 2.41835 0.00028 -0.00614 0.00867 0.00255 2.42090 D39 -0.77369 0.00038 -0.00070 0.00369 0.00301 -0.77068 D40 -2.96644 0.00077 0.00519 0.01316 0.01831 -2.94813 D41 -0.66237 0.00007 0.00054 0.01073 0.01114 -0.65123 D42 1.20753 0.00043 0.01856 -0.01186 0.00692 1.21444 D43 0.23241 0.00066 -0.00111 0.01898 0.01780 0.25021 D44 2.53648 -0.00004 -0.00576 0.01656 0.01063 2.54711 D45 -1.87681 0.00032 0.01226 -0.00604 0.00641 -1.87039 D46 -3.10340 -0.00071 -0.00298 0.00342 0.00045 -3.10295 D47 -1.01899 -0.00071 -0.00277 0.00357 0.00078 -1.01821 D48 1.09805 -0.00059 -0.00414 0.00432 0.00013 1.09819 D49 0.91074 0.00018 -0.00103 0.01012 0.00914 0.91988 D50 2.99514 0.00018 -0.00082 0.01028 0.00947 3.00462 D51 -1.17099 0.00030 -0.00219 0.01103 0.00882 -1.16217 D52 -1.08677 0.00062 -0.01776 0.02963 0.01190 -1.07487 D53 0.99764 0.00062 -0.01755 0.02978 0.01223 1.00987 D54 3.11469 0.00074 -0.01892 0.03053 0.01158 3.12627 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.034105 0.001800 NO RMS Displacement 0.008383 0.001200 NO Predicted change in Energy=-7.191363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079649 0.249767 0.094251 2 6 0 -0.002395 0.146511 1.625110 3 6 0 1.492901 -0.115115 1.878281 4 6 0 2.184857 0.678205 0.754641 5 6 0 1.217023 0.775919 -0.338793 6 6 0 1.463160 1.365573 -1.648868 7 6 0 2.900160 1.639629 -2.068618 8 1 0 2.911539 2.113796 -3.049855 9 1 0 3.401295 2.308512 -1.367215 10 1 0 3.474549 0.713942 -2.135746 11 1 0 0.888957 0.809496 -2.399131 12 1 0 0.884620 2.309735 -1.565867 13 1 0 2.313897 1.738892 1.053101 14 1 0 3.177362 0.352847 0.436312 15 1 0 1.823689 0.200263 2.866066 16 1 0 1.721270 -1.177293 1.767900 17 1 0 -0.310442 1.095137 2.070357 18 1 0 -0.646671 -0.637242 2.019611 19 1 0 -0.055747 -0.771397 -0.344334 20 1 0 -0.944436 0.738464 -0.356151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536282 0.000000 3 C 2.405996 1.538978 0.000000 4 C 2.397428 2.413397 1.539716 0.000000 5 C 1.464828 2.395841 2.405300 1.463506 0.000000 6 C 2.581423 3.788522 3.825454 2.601956 1.457590 7 C 3.935604 4.929286 4.542854 3.067049 2.563443 8 H 4.723051 5.849489 5.591699 4.130760 3.465711 9 H 4.300149 5.021292 4.477632 2.939371 2.859639 10 H 4.221453 5.153170 4.552656 3.165268 2.886053 11 H 2.732845 4.174754 4.417681 3.412165 2.086563 12 H 2.815896 3.955840 4.255826 3.120459 1.992183 13 H 2.977574 2.868464 2.189132 1.109408 2.016883 14 H 3.276546 3.400981 2.266202 1.091906 2.150048 15 H 3.362753 2.208494 1.088395 2.194763 3.312182 16 H 2.842695 2.178043 1.092043 2.164366 2.916755 17 H 2.161692 1.092259 2.180286 2.851570 2.870375 18 H 2.194382 1.088573 2.206889 3.368694 3.321513 19 H 1.111623 2.173502 2.787299 2.886070 2.003537 20 H 1.090661 2.272277 3.414951 3.321139 2.161853 6 7 8 9 10 6 C 0.000000 7 C 1.521928 0.000000 8 H 2.149512 1.089857 0.000000 9 H 2.173667 1.091103 1.763250 0.000000 10 H 2.169644 1.091478 1.764133 1.771626 0.000000 11 H 1.096278 2.200750 2.493086 3.102216 2.600728 12 H 1.110424 2.182705 2.519725 2.524503 3.095004 13 H 2.857228 3.177843 4.163168 2.713822 3.544908 14 H 2.883067 2.829722 3.914711 2.669735 2.614229 15 H 4.676811 5.251826 6.312143 4.985402 5.292195 16 H 4.266976 4.903438 5.954727 4.980188 4.678590 17 H 4.129338 5.266455 6.134769 5.202516 5.671222 18 H 4.681922 5.871778 6.777061 6.044344 6.006425 19 H 2.928400 4.186118 4.944589 4.741652 4.228283 20 H 2.803730 4.304133 4.900624 4.729976 4.763925 11 12 13 14 15 11 H 0.000000 12 H 1.716120 0.000000 13 H 3.848653 3.037710 0.000000 14 H 3.672201 3.618673 1.745600 0.000000 15 H 5.382118 4.997375 2.427865 2.785573 0.000000 16 H 4.690866 4.896259 3.060438 2.496930 1.764687 17 H 4.636429 4.015662 2.887280 3.922483 2.447134 18 H 4.896579 4.887246 3.917285 4.255625 2.742367 19 H 2.759325 3.445259 3.724189 3.510887 3.844876 20 H 2.745931 2.697730 3.688303 4.214963 4.281922 16 17 18 19 20 16 H 0.000000 17 H 3.063213 0.000000 18 H 2.441753 1.765436 0.000000 19 H 2.789995 3.062606 2.440374 0.000000 20 H 3.909950 2.533201 2.761427 1.752024 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845162 -1.216079 -0.164139 2 6 0 2.111523 -0.436735 0.222015 3 6 0 1.762945 1.007950 -0.177777 4 6 0 0.248899 1.092151 0.089246 5 6 0 -0.266531 -0.273284 -0.019232 6 6 0 -1.666780 -0.668506 0.068358 7 6 0 -2.737906 0.407241 -0.039912 8 1 0 -3.723012 -0.042340 0.083509 9 1 0 -2.618467 1.169918 0.731168 10 1 0 -2.710349 0.894040 -1.016432 11 1 0 -1.835293 -1.519678 -0.601668 12 1 0 -1.686084 -1.151803 1.067904 13 1 0 0.057042 1.334491 1.154727 14 1 0 -0.329082 1.827007 -0.474831 15 1 0 2.320120 1.755974 0.383133 16 1 0 1.954742 1.169480 -1.240641 17 1 0 2.271565 -0.512457 1.299829 18 1 0 2.999857 -0.816906 -0.279306 19 1 0 0.840550 -1.388289 -1.262332 20 1 0 0.674537 -2.195861 0.283583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6577282 1.7136746 1.3975458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.8084880204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.845162 -1.216079 -0.164139 2 C 2 1.9255 1.100 2.111523 -0.436735 0.222015 3 C 3 1.9255 1.100 1.762945 1.007950 -0.177777 4 C 4 1.9255 1.100 0.248899 1.092151 0.089246 5 C 5 1.9255 1.100 -0.266531 -0.273284 -0.019232 6 C 6 1.9255 1.100 -1.666780 -0.668506 0.068358 7 C 7 1.9255 1.100 -2.737906 0.407241 -0.039912 8 H 8 1.4430 1.100 -3.723012 -0.042340 0.083509 9 H 9 1.4430 1.100 -2.618467 1.169918 0.731168 10 H 10 1.4430 1.100 -2.710349 0.894040 -1.016432 11 H 11 1.4430 1.100 -1.835293 -1.519678 -0.601668 12 H 12 1.4430 1.100 -1.686084 -1.151803 1.067904 13 H 13 1.4430 1.100 0.057042 1.334491 1.154727 14 H 14 1.4430 1.100 -0.329082 1.827007 -0.474831 15 H 15 1.4430 1.100 2.320120 1.755974 0.383133 16 H 16 1.4430 1.100 1.954742 1.169480 -1.240641 17 H 17 1.4430 1.100 2.271565 -0.512457 1.299829 18 H 18 1.4430 1.100 2.999857 -0.816906 -0.279306 19 H 19 1.4430 1.100 0.840550 -1.388289 -1.262332 20 H 20 1.4430 1.100 0.674537 -2.195861 0.283583 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.00D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000302 -0.000138 -0.000083 Ang= 0.04 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= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1435 1355. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 8.25D-13 for 1095 1072. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.452358678 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0052 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 0.000877762 -0.000814203 -0.002087558 2 6 0.000012128 -0.000474748 0.001778655 3 6 0.000040010 0.000218129 0.000015395 4 6 -0.001283802 0.000021807 0.000256167 5 6 0.000407178 -0.000618253 -0.000224527 6 6 -0.002509919 0.001335506 0.002079377 7 6 0.001398879 -0.000107249 0.000074216 8 1 -0.000375823 -0.000069186 0.000307099 9 1 0.000093166 -0.000325393 -0.000330255 10 1 -0.000300936 0.000290358 -0.000054058 11 1 -0.000051052 -0.000325859 -0.000084931 12 1 0.001084285 -0.000220077 -0.001325987 13 1 0.000629864 -0.000301584 -0.000051273 14 1 0.000192497 0.000589946 -0.000173649 15 1 -0.000132507 -0.000209458 -0.000252626 16 1 0.000106997 0.000101794 -0.000093006 17 1 -0.000009269 -0.000117568 -0.000100146 18 1 0.000040664 0.000311197 -0.000358037 19 1 -0.000314890 0.000678251 0.000505673 20 1 0.000094769 0.000036591 0.000119474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509919 RMS 0.000728182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439510 RMS 0.000323901 Search for a local minimum. Step number 8 out of a maximum of 120 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 6 7 8 DE= -6.98D-05 DEPred=-7.19D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 1.0091D+00 1.4745D-01 Trust test= 9.70D-01 RLast= 4.91D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00252 0.00306 0.00355 0.00410 0.01257 Eigenvalues --- 0.01661 0.03020 0.03388 0.03905 0.04111 Eigenvalues --- 0.04371 0.05196 0.05268 0.05436 0.05667 Eigenvalues --- 0.05883 0.06002 0.06383 0.06745 0.06798 Eigenvalues --- 0.08121 0.08729 0.09203 0.09609 0.10564 Eigenvalues --- 0.11622 0.13590 0.15706 0.16023 0.16312 Eigenvalues --- 0.20915 0.21115 0.22608 0.24770 0.26267 Eigenvalues --- 0.26952 0.27918 0.28186 0.28395 0.28517 Eigenvalues --- 0.31654 0.31743 0.31850 0.31900 0.31939 Eigenvalues --- 0.31971 0.32066 0.32097 0.32108 0.32120 Eigenvalues --- 0.32155 0.32280 0.33038 0.36853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.42818727D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29351 -1.54126 0.02607 0.22167 Iteration 1 RMS(Cart)= 0.05404879 RMS(Int)= 0.00126823 Iteration 2 RMS(Cart)= 0.00166911 RMS(Int)= 0.00005059 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00005058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90315 0.00101 0.00329 0.00089 0.00419 2.90734 R2 2.76812 -0.00060 -0.00132 -0.00270 -0.00401 2.76411 R3 2.10066 -0.00082 -0.00233 -0.00036 -0.00269 2.09797 R4 2.06105 -0.00011 0.00012 0.00035 0.00047 2.06152 R5 2.90825 -0.00014 -0.00059 0.00029 -0.00030 2.90795 R6 2.06407 -0.00014 -0.00038 -0.00008 -0.00046 2.06361 R7 2.05710 -0.00038 -0.00086 -0.00040 -0.00126 2.05584 R8 2.90964 -0.00005 -0.00017 -0.00021 -0.00039 2.90925 R9 2.05677 -0.00032 -0.00075 -0.00026 -0.00101 2.05576 R10 2.06366 -0.00009 -0.00024 -0.00008 -0.00032 2.06334 R11 2.76563 -0.00026 0.00016 -0.00060 -0.00045 2.76518 R12 2.09648 -0.00021 -0.00144 0.00011 -0.00133 2.09514 R13 2.06340 0.00004 0.00009 -0.00005 0.00005 2.06345 R14 2.75445 -0.00048 0.00024 -0.00157 -0.00132 2.75312 R15 2.87603 0.00074 0.00514 0.00309 0.00823 2.88426 R16 2.07167 0.00026 -0.00105 -0.00002 -0.00107 2.07060 R17 2.09840 -0.00086 -0.00242 -0.00119 -0.00361 2.09479 R18 2.05953 -0.00031 -0.00081 -0.00019 -0.00100 2.05853 R19 2.06189 -0.00037 -0.00115 -0.00052 -0.00167 2.06022 R20 2.06260 -0.00039 -0.00099 -0.00054 -0.00153 2.06107 A1 1.84857 0.00000 0.00139 0.00142 0.00285 1.85142 A2 1.90745 -0.00022 0.00059 0.00181 0.00241 1.90986 A3 2.07315 0.00003 -0.00148 0.00054 -0.00098 2.07217 A4 1.76633 0.00024 0.00522 -0.00158 0.00373 1.77006 A5 2.00298 -0.00004 -0.00386 0.00029 -0.00358 1.99940 A6 1.83976 0.00001 -0.00072 -0.00280 -0.00351 1.83625 A7 1.79693 -0.00031 0.00003 -0.00103 -0.00096 1.79597 A8 1.91096 0.00009 -0.00129 0.00051 -0.00081 1.91015 A9 1.96032 -0.00009 -0.00019 -0.00181 -0.00200 1.95833 A10 1.93329 0.00006 -0.00007 0.00079 0.00072 1.93401 A11 1.97473 0.00031 0.00170 0.00101 0.00268 1.97741 A12 1.88668 -0.00006 -0.00026 0.00049 0.00024 1.88692 A13 1.80185 0.00006 0.00013 0.00062 0.00077 1.80262 A14 1.97723 -0.00008 -0.00022 -0.00001 -0.00025 1.97698 A15 1.93041 0.00009 0.00038 0.00052 0.00090 1.93131 A16 1.95674 0.00008 0.00138 -0.00007 0.00132 1.95805 A17 1.91071 -0.00015 -0.00124 -0.00107 -0.00234 1.90837 A18 1.88601 -0.00000 -0.00044 -0.00001 -0.00044 1.88556 A19 1.85713 0.00009 -0.00078 0.00029 -0.00049 1.85664 A20 1.92683 0.00012 0.00404 -0.00124 0.00283 1.92966 A21 2.05751 0.00024 -0.00174 0.00213 0.00038 2.05789 A22 1.78655 0.00022 0.00621 -0.00038 0.00585 1.79240 A23 1.98579 -0.00028 -0.00369 0.00240 -0.00129 1.98450 A24 1.83132 -0.00039 -0.00259 -0.00371 -0.00630 1.82502 A25 1.91829 0.00012 0.00062 -0.00003 0.00062 1.91891 A26 2.16578 -0.00008 -0.00001 -0.00113 -0.00114 2.16464 A27 2.19797 -0.00004 -0.00038 0.00128 0.00089 2.19886 A28 2.07165 -0.00066 -0.00597 -0.00108 -0.00700 2.06466 A29 1.89807 0.00000 0.00013 0.00166 0.00179 1.89986 A30 1.76074 0.00144 0.01368 0.00350 0.01750 1.77824 A31 1.97919 0.00008 -0.00642 -0.00031 -0.00686 1.97233 A32 1.93846 -0.00065 -0.00511 -0.00571 -0.01077 1.92769 A33 1.78192 -0.00000 0.00726 0.00273 0.01015 1.79207 A34 1.91401 -0.00060 -0.00381 -0.00280 -0.00659 1.90742 A35 1.94632 0.00053 0.00200 0.00304 0.00505 1.95136 A36 1.94027 -0.00010 -0.00091 -0.00262 -0.00352 1.93675 A37 1.88311 0.00006 0.00081 0.00043 0.00124 1.88435 A38 1.88401 0.00024 0.00077 0.00126 0.00206 1.88608 A39 1.89415 -0.00012 0.00110 0.00077 0.00187 1.89602 D1 -0.52309 0.00002 0.00938 0.00132 0.01069 -0.51240 D2 1.53407 -0.00003 0.00875 0.00191 0.01066 1.54473 D3 -2.65297 -0.00011 0.00742 0.00171 0.00912 -2.64385 D4 1.36694 0.00020 0.01638 0.00093 0.01728 1.38422 D5 -2.85908 0.00014 0.01574 0.00153 0.01725 -2.84183 D6 -0.76294 0.00007 0.01442 0.00132 0.01571 -0.74723 D7 -2.80621 0.00005 0.01479 -0.00094 0.01384 -2.79236 D8 -0.74905 -0.00001 0.01415 -0.00035 0.01382 -0.73523 D9 1.34710 -0.00008 0.01283 -0.00055 0.01228 1.35937 D10 0.25205 -0.00006 -0.01493 -0.00006 -0.01498 0.23707 D11 -2.84067 -0.00015 -0.02094 -0.00261 -0.02355 -2.86422 D12 -1.73752 0.00009 -0.01822 -0.00190 -0.02012 -1.75764 D13 1.45294 -0.00000 -0.02422 -0.00445 -0.02869 1.42425 D14 2.57458 -0.00005 -0.01893 0.00219 -0.01671 2.55788 D15 -0.51814 -0.00014 -0.02493 -0.00035 -0.02528 -0.54342 D16 0.58562 -0.00003 -0.00091 -0.00220 -0.00315 0.58247 D17 2.70591 0.00007 0.00073 -0.00190 -0.00118 2.70473 D18 -1.45683 0.00008 0.00028 -0.00153 -0.00126 -1.45810 D19 -1.45577 0.00001 0.00060 -0.00259 -0.00201 -1.45778 D20 0.66452 0.00011 0.00224 -0.00228 -0.00004 0.66448 D21 2.78497 0.00011 0.00179 -0.00192 -0.00013 2.78484 D22 2.70574 -0.00017 -0.00022 -0.00452 -0.00476 2.70099 D23 -1.45715 -0.00008 0.00142 -0.00421 -0.00279 -1.45994 D24 0.66330 -0.00007 0.00097 -0.00385 -0.00287 0.66042 D25 -0.44840 -0.00020 -0.00825 0.00150 -0.00677 -0.45516 D26 1.47740 0.00016 0.00042 0.00065 0.00106 1.47846 D27 -2.70245 -0.00009 -0.00100 -0.00383 -0.00483 -2.70728 D28 -2.58247 -0.00018 -0.00881 0.00117 -0.00766 -2.59013 D29 -0.65667 0.00018 -0.00014 0.00031 0.00016 -0.65651 D30 1.44666 -0.00007 -0.00156 -0.00416 -0.00572 1.44093 D31 1.60790 -0.00013 -0.00831 0.00194 -0.00638 1.60152 D32 -2.74948 0.00023 0.00036 0.00109 0.00145 -2.74804 D33 -0.64615 -0.00002 -0.00106 -0.00339 -0.00444 -0.65060 D34 0.12593 0.00008 0.01425 -0.00092 0.01335 0.13928 D35 -3.06565 0.00017 0.02045 0.00161 0.02206 -3.04359 D36 -1.89658 -0.00019 0.00730 0.00052 0.00784 -1.88873 D37 1.19503 -0.00010 0.01350 0.00304 0.01655 1.21158 D38 2.42090 0.00026 0.00836 0.00407 0.01244 2.43335 D39 -0.77068 0.00035 0.01457 0.00659 0.02115 -0.74952 D40 -2.94813 0.00045 0.10737 -0.00177 0.10561 -2.84253 D41 -0.65123 -0.00004 0.09228 -0.00153 0.09087 -0.56036 D42 1.21444 0.00056 0.10671 0.00343 0.10999 1.32444 D43 0.25021 0.00034 0.10034 -0.00468 0.09567 0.34588 D44 2.54711 -0.00015 0.08524 -0.00443 0.08094 2.62805 D45 -1.87039 0.00044 0.09967 0.00052 0.10006 -1.77034 D46 -3.10295 -0.00051 -0.00473 0.00555 0.00089 -3.10205 D47 -1.01821 -0.00049 -0.00495 0.00618 0.00130 -1.01691 D48 1.09819 -0.00035 -0.00280 0.00744 0.00473 1.10291 D49 0.91988 0.00006 0.00791 0.00444 0.01235 0.93223 D50 3.00462 0.00008 0.00769 0.00506 0.01276 3.01738 D51 -1.16217 0.00022 0.00984 0.00633 0.01619 -1.14598 D52 -1.07487 0.00044 0.00598 0.00491 0.01079 -1.06408 D53 1.00987 0.00046 0.00576 0.00553 0.01120 1.02107 D54 3.12627 0.00059 0.00790 0.00680 0.01462 3.14089 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.190219 0.001800 NO RMS Displacement 0.054143 0.001200 NO Predicted change in Energy=-1.219021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071639 0.242025 0.088488 2 6 0 -0.004000 0.111420 1.619940 3 6 0 1.497437 -0.102435 1.880551 4 6 0 2.170584 0.732489 0.776075 5 6 0 1.212021 0.806909 -0.327000 6 6 0 1.456566 1.399956 -1.635060 7 6 0 2.902747 1.586292 -2.086032 8 1 0 2.915947 2.074636 -3.059673 9 1 0 3.466970 2.207853 -1.390405 10 1 0 3.408283 0.624743 -2.183076 11 1 0 0.839164 0.883961 -2.378801 12 1 0 0.951400 2.381946 -1.538574 13 1 0 2.263107 1.791670 1.090393 14 1 0 3.177985 0.449679 0.463871 15 1 0 1.809059 0.205864 2.876185 16 1 0 1.764635 -1.153397 1.753000 17 1 0 -0.349163 1.039923 2.079551 18 1 0 -0.625117 -0.700974 1.991106 19 1 0 -0.026264 -0.767791 -0.370592 20 1 0 -0.943784 0.720870 -0.358894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538498 0.000000 3 C 2.406687 1.538819 0.000000 4 C 2.396016 2.413845 1.539510 0.000000 5 C 1.462705 2.398538 2.404506 1.463269 0.000000 6 C 2.578146 3.793231 3.823398 2.601713 1.456890 7 C 3.922061 4.935448 4.534366 3.075175 2.561286 8 H 4.711162 5.854834 5.581902 4.131573 3.460924 9 H 4.309682 5.050232 4.462695 2.924201 2.859768 10 H 4.173288 5.135183 4.548977 3.209375 2.881279 11 H 2.707242 4.159047 4.421355 3.427662 2.086826 12 H 2.876318 4.005532 4.261540 3.092689 2.004140 13 H 2.975946 2.871138 2.190487 1.108702 2.020778 14 H 3.277818 3.402343 2.266286 1.091930 2.148978 15 H 3.362973 2.207771 1.087862 2.195107 3.313322 16 H 2.844241 2.178426 1.091873 2.162347 2.911114 17 H 2.162867 1.092015 2.180484 2.853540 2.878034 18 H 2.194433 1.087904 2.208100 3.368539 3.320000 19 H 1.110199 2.176172 2.798573 2.896865 2.003729 20 H 1.090908 2.273853 3.413577 3.314752 2.157757 6 7 8 9 10 6 C 0.000000 7 C 1.526282 0.000000 8 H 2.148140 1.089326 0.000000 9 H 2.180431 1.090221 1.762904 0.000000 10 H 2.170363 1.090669 1.764371 1.771442 0.000000 11 H 1.095712 2.199399 2.488839 3.104026 2.589570 12 H 1.108515 2.177277 2.503523 2.525937 3.088595 13 H 2.869155 3.246690 4.210620 2.788701 3.659064 14 H 2.876079 2.805290 3.889025 2.571581 2.662708 15 H 4.679898 5.265485 6.320754 4.996041 5.322509 16 H 4.253643 4.851738 5.908261 4.906826 4.621262 17 H 4.145916 5.312770 6.176018 5.288434 5.697435 18 H 4.679358 5.856660 6.764134 6.053186 5.953960 19 H 2.914926 4.130804 4.895626 4.700761 4.125574 20 H 2.802042 4.304389 4.901470 4.767587 4.719891 11 12 13 14 15 11 H 0.000000 12 H 1.721202 0.000000 13 H 3.858349 2.996744 0.000000 14 H 3.706679 3.563864 1.740825 0.000000 15 H 5.386593 4.996100 2.431048 2.784361 0.000000 16 H 4.698841 4.898415 3.059566 2.495850 1.763834 17 H 4.616638 4.072263 2.892666 3.924230 2.447080 18 H 4.873625 4.944537 3.919999 4.256763 2.744254 19 H 2.740466 3.498693 3.731828 3.527857 3.854605 20 H 2.699171 2.782542 3.678478 4.211825 4.278915 16 17 18 19 20 16 H 0.000000 17 H 3.063565 0.000000 18 H 2.443828 1.764849 0.000000 19 H 2.804578 3.061910 2.437357 0.000000 20 H 3.912610 2.530096 2.765084 1.748740 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836252 -1.214520 -0.169255 2 6 0 2.119501 -0.441928 0.181957 3 6 0 1.758596 1.008358 -0.184624 4 6 0 0.254647 1.089958 0.134078 5 6 0 -0.267082 -0.271838 0.013807 6 6 0 -1.666586 -0.664277 0.113354 7 6 0 -2.734675 0.405845 -0.095359 8 1 0 -3.719746 -0.035706 0.050587 9 1 0 -2.626966 1.228802 0.611552 10 1 0 -2.691171 0.808404 -1.108084 11 1 0 -1.828663 -1.556723 -0.501347 12 1 0 -1.718015 -1.066774 1.144935 13 1 0 0.095874 1.317838 1.207429 14 1 0 -0.340371 1.836414 -0.396080 15 1 0 2.336038 1.747432 0.366532 16 1 0 1.912440 1.185788 -1.250944 17 1 0 2.317803 -0.533802 1.251879 18 1 0 2.986580 -0.818740 -0.356300 19 1 0 0.797769 -1.387724 -1.265184 20 1 0 0.674514 -2.194798 0.281274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6537389 1.7130886 1.3988801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7840970043 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.836252 -1.214520 -0.169255 2 C 2 1.9255 1.100 2.119501 -0.441928 0.181957 3 C 3 1.9255 1.100 1.758596 1.008358 -0.184624 4 C 4 1.9255 1.100 0.254647 1.089958 0.134078 5 C 5 1.9255 1.100 -0.267082 -0.271838 0.013807 6 C 6 1.9255 1.100 -1.666586 -0.664277 0.113354 7 C 7 1.9255 1.100 -2.734675 0.405845 -0.095359 8 H 8 1.4430 1.100 -3.719746 -0.035706 0.050587 9 H 9 1.4430 1.100 -2.626966 1.228802 0.611552 10 H 10 1.4430 1.100 -2.691171 0.808404 -1.108084 11 H 11 1.4430 1.100 -1.828663 -1.556723 -0.501347 12 H 12 1.4430 1.100 -1.718015 -1.066774 1.144935 13 H 13 1.4430 1.100 0.095874 1.317838 1.207429 14 H 14 1.4430 1.100 -0.340371 1.836414 -0.396080 15 H 15 1.4430 1.100 2.336038 1.747432 0.366532 16 H 16 1.4430 1.100 1.912440 1.185788 -1.250944 17 H 17 1.4430 1.100 2.317803 -0.533802 1.251879 18 H 18 1.4430 1.100 2.986580 -0.818740 -0.356300 19 H 19 1.4430 1.100 0.797769 -1.387724 -1.265184 20 H 20 1.4430 1.100 0.674514 -2.194798 0.281274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002696 -0.001035 0.000675 Ang= 0.34 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1363 361. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1422 1373. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.452503111 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0051 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 0.000034961 0.000145379 -0.000006577 2 6 0.000032775 -0.000031550 0.000128823 3 6 -0.000082872 0.000097625 -0.000036683 4 6 -0.000043067 -0.000487937 -0.000137942 5 6 0.000004002 0.000221928 0.000412101 6 6 0.000181490 -0.000481561 -0.000460847 7 6 -0.000097481 0.000316176 0.000083452 8 1 0.000032252 0.000066505 -0.000032755 9 1 0.000003141 0.000060247 -0.000036635 10 1 0.000025288 -0.000181562 -0.000084392 11 1 0.000040540 0.000180020 0.000006022 12 1 -0.000111467 -0.000026546 0.000169808 13 1 -0.000004074 0.000109265 -0.000002167 14 1 -0.000008136 0.000086084 0.000088231 15 1 0.000034124 -0.000007026 0.000016756 16 1 -0.000012312 -0.000052366 -0.000005277 17 1 0.000016787 0.000003124 -0.000006811 18 1 -0.000017793 -0.000026445 -0.000016857 19 1 0.000003879 -0.000003495 -0.000032876 20 1 -0.000032036 0.000012136 -0.000045377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487937 RMS 0.000146994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386214 RMS 0.000080696 Search for a local minimum. Step number 9 out of a maximum of 120 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 6 7 8 9 DE= -1.44D-04 DEPred=-1.22D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.0091D+00 7.6950D-01 Trust test= 1.18D+00 RLast= 2.56D-01 DXMaxT set to 7.69D-01 ITU= 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00248 0.00306 0.00340 0.00408 0.01254 Eigenvalues --- 0.01675 0.03061 0.03486 0.03918 0.04099 Eigenvalues --- 0.04420 0.05195 0.05239 0.05426 0.05711 Eigenvalues --- 0.05874 0.06010 0.06367 0.06738 0.06807 Eigenvalues --- 0.08111 0.08697 0.09179 0.09567 0.10552 Eigenvalues --- 0.11621 0.13640 0.15703 0.16012 0.16309 Eigenvalues --- 0.21034 0.21146 0.22615 0.24982 0.26176 Eigenvalues --- 0.26947 0.27889 0.28202 0.28414 0.28526 Eigenvalues --- 0.31624 0.31783 0.31861 0.31900 0.31937 Eigenvalues --- 0.31965 0.32069 0.32098 0.32116 0.32142 Eigenvalues --- 0.32191 0.32291 0.33011 0.37223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.05822754D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30748 -0.71642 0.61829 -0.24347 0.03412 Iteration 1 RMS(Cart)= 0.00581818 RMS(Int)= 0.00002290 Iteration 2 RMS(Cart)= 0.00002205 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90734 0.00006 0.00112 -0.00079 0.00032 2.90766 R2 2.76411 -0.00003 -0.00060 0.00056 -0.00003 2.76408 R3 2.09797 0.00002 -0.00056 0.00067 0.00011 2.09808 R4 2.06152 0.00005 -0.00029 0.00031 0.00002 2.06154 R5 2.90795 -0.00006 -0.00012 -0.00002 -0.00014 2.90780 R6 2.06361 0.00000 -0.00017 0.00013 -0.00004 2.06357 R7 2.05584 0.00002 -0.00038 0.00040 0.00002 2.05586 R8 2.90925 -0.00001 0.00007 -0.00026 -0.00019 2.90906 R9 2.05576 0.00003 -0.00036 0.00042 0.00007 2.05583 R10 2.06334 0.00003 -0.00020 0.00032 0.00012 2.06346 R11 2.76518 -0.00004 -0.00060 -0.00003 -0.00063 2.76455 R12 2.09514 0.00011 0.00012 0.00039 0.00051 2.09565 R13 2.06345 -0.00006 -0.00029 0.00016 -0.00013 2.06332 R14 2.75312 0.00030 -0.00013 0.00095 0.00082 2.75394 R15 2.88426 0.00002 -0.00053 -0.00012 -0.00064 2.88361 R16 2.07060 -0.00010 0.00039 -0.00044 -0.00005 2.07054 R17 2.09479 0.00003 -0.00008 0.00017 0.00009 2.09488 R18 2.05853 0.00006 -0.00031 0.00048 0.00017 2.05870 R19 2.06022 0.00001 -0.00026 0.00028 0.00002 2.06024 R20 2.06107 0.00019 -0.00025 0.00090 0.00066 2.06172 A1 1.85142 0.00003 0.00032 -0.00034 -0.00002 1.85140 A2 1.90986 0.00002 -0.00071 -0.00021 -0.00092 1.90894 A3 2.07217 0.00000 0.00001 0.00035 0.00036 2.07253 A4 1.77006 -0.00002 -0.00044 0.00013 -0.00033 1.76973 A5 1.99940 -0.00002 0.00050 0.00014 0.00064 2.00004 A6 1.83625 -0.00001 0.00018 -0.00011 0.00006 1.83631 A7 1.79597 -0.00003 -0.00055 0.00035 -0.00021 1.79576 A8 1.91015 -0.00002 0.00020 -0.00039 -0.00019 1.90996 A9 1.95833 0.00002 -0.00002 -0.00029 -0.00031 1.95802 A10 1.93401 0.00001 -0.00016 0.00027 0.00011 1.93412 A11 1.97741 0.00001 0.00059 -0.00029 0.00030 1.97771 A12 1.88692 0.00000 -0.00007 0.00032 0.00026 1.88717 A13 1.80262 0.00001 -0.00025 0.00017 -0.00008 1.80254 A14 1.97698 -0.00001 0.00007 0.00010 0.00017 1.97716 A15 1.93131 0.00000 0.00017 -0.00020 -0.00003 1.93127 A16 1.95805 -0.00000 0.00041 -0.00072 -0.00030 1.95775 A17 1.90837 -0.00001 -0.00034 0.00057 0.00022 1.90860 A18 1.88556 0.00000 -0.00007 0.00009 0.00002 1.88558 A19 1.85664 0.00004 0.00070 -0.00020 0.00050 1.85715 A20 1.92966 -0.00001 -0.00038 -0.00028 -0.00066 1.92900 A21 2.05789 0.00000 0.00104 0.00010 0.00114 2.05903 A22 1.79240 -0.00005 -0.00028 -0.00116 -0.00144 1.79096 A23 1.98450 0.00003 0.00004 0.00122 0.00125 1.98576 A24 1.82502 -0.00002 -0.00138 0.00011 -0.00127 1.82375 A25 1.91891 -0.00004 -0.00050 0.00024 -0.00026 1.91865 A26 2.16464 -0.00024 0.00003 -0.00099 -0.00097 2.16367 A27 2.19886 0.00028 0.00046 0.00073 0.00118 2.20004 A28 2.06466 0.00039 0.00183 0.00096 0.00275 2.06741 A29 1.89986 -0.00003 -0.00100 0.00138 0.00041 1.90026 A30 1.77824 -0.00032 0.00068 -0.00311 -0.00256 1.77568 A31 1.97233 -0.00012 0.00046 -0.00016 0.00035 1.97269 A32 1.92769 0.00000 0.00022 0.00031 0.00047 1.92816 A33 1.79207 0.00002 -0.00268 0.00023 -0.00247 1.78960 A34 1.90742 0.00003 0.00005 -0.00017 -0.00012 1.90730 A35 1.95136 0.00004 0.00099 -0.00073 0.00026 1.95162 A36 1.93675 -0.00006 -0.00038 0.00066 0.00028 1.93704 A37 1.88435 -0.00005 -0.00033 -0.00024 -0.00058 1.88377 A38 1.88608 -0.00001 -0.00021 -0.00029 -0.00051 1.88557 A39 1.89602 0.00005 -0.00014 0.00076 0.00062 1.89664 D1 -0.51240 0.00000 -0.00072 0.00005 -0.00067 -0.51307 D2 1.54473 -0.00001 -0.00111 0.00037 -0.00074 1.54399 D3 -2.64385 -0.00001 -0.00107 0.00033 -0.00074 -2.64459 D4 1.38422 0.00000 -0.00140 -0.00005 -0.00144 1.38278 D5 -2.84183 -0.00001 -0.00179 0.00027 -0.00151 -2.84334 D6 -0.74723 -0.00001 -0.00175 0.00023 -0.00152 -0.74874 D7 -2.79236 0.00000 -0.00176 -0.00011 -0.00187 -2.79424 D8 -0.73523 -0.00001 -0.00215 0.00021 -0.00194 -0.73717 D9 1.35937 -0.00000 -0.00211 0.00017 -0.00195 1.35743 D10 0.23707 0.00002 0.00083 0.00033 0.00115 0.23822 D11 -2.86422 0.00002 0.00137 0.00094 0.00231 -2.86192 D12 -1.75764 -0.00000 0.00167 0.00063 0.00230 -1.75534 D13 1.42425 -0.00000 0.00221 0.00123 0.00346 1.42770 D14 2.55788 0.00003 0.00155 0.00062 0.00216 2.56003 D15 -0.54342 0.00003 0.00209 0.00122 0.00331 -0.54011 D16 0.58247 -0.00004 0.00006 -0.00018 -0.00012 0.58235 D17 2.70473 -0.00003 0.00044 -0.00089 -0.00045 2.70428 D18 -1.45810 -0.00003 0.00052 -0.00084 -0.00032 -1.45842 D19 -1.45778 -0.00000 0.00020 -0.00004 0.00017 -1.45761 D20 0.66448 0.00000 0.00058 -0.00074 -0.00016 0.66432 D21 2.78484 0.00000 0.00066 -0.00070 -0.00004 2.78480 D22 2.70099 -0.00002 -0.00001 -0.00046 -0.00047 2.70052 D23 -1.45994 -0.00002 0.00037 -0.00116 -0.00079 -1.46073 D24 0.66042 -0.00002 0.00045 -0.00112 -0.00067 0.65975 D25 -0.45516 0.00002 -0.00001 0.00063 0.00062 -0.45454 D26 1.47846 -0.00002 -0.00014 -0.00096 -0.00110 1.47737 D27 -2.70728 -0.00006 -0.00155 -0.00097 -0.00252 -2.70980 D28 -2.59013 0.00003 -0.00016 0.00078 0.00062 -2.58951 D29 -0.65651 -0.00002 -0.00029 -0.00080 -0.00109 -0.65760 D30 1.44093 -0.00006 -0.00170 -0.00081 -0.00251 1.43842 D31 1.60152 0.00003 -0.00010 0.00074 0.00064 1.60216 D32 -2.74804 -0.00002 -0.00023 -0.00084 -0.00107 -2.74911 D33 -0.65060 -0.00005 -0.00164 -0.00085 -0.00250 -0.65309 D34 0.13928 -0.00004 -0.00056 -0.00057 -0.00114 0.13814 D35 -3.04359 -0.00006 -0.00114 -0.00124 -0.00238 -3.04597 D36 -1.88873 -0.00001 -0.00031 0.00034 0.00003 -1.88871 D37 1.21158 -0.00003 -0.00089 -0.00034 -0.00122 1.21036 D38 2.43335 0.00002 0.00146 0.00035 0.00180 2.43515 D39 -0.74952 0.00001 0.00088 -0.00033 0.00056 -0.74897 D40 -2.84253 -0.00011 -0.01084 -0.00120 -0.01203 -2.85456 D41 -0.56036 0.00003 -0.00938 0.00083 -0.00858 -0.56894 D42 1.32444 -0.00010 -0.01250 0.00021 -0.01227 1.31217 D43 0.34588 -0.00010 -0.01018 -0.00047 -0.01065 0.33524 D44 2.62805 0.00004 -0.00872 0.00156 -0.00719 2.62086 D45 -1.77034 -0.00008 -0.01184 0.00094 -0.01088 -1.78121 D46 -3.10205 0.00013 0.00271 0.00386 0.00654 -3.09551 D47 -1.01691 0.00010 0.00295 0.00299 0.00590 -1.01101 D48 1.10291 0.00015 0.00319 0.00392 0.00707 1.10999 D49 0.93223 -0.00008 0.00184 0.00102 0.00286 0.93509 D50 3.01738 -0.00010 0.00207 0.00015 0.00222 3.01960 D51 -1.14598 -0.00005 0.00232 0.00108 0.00339 -1.14259 D52 -1.06408 -0.00003 0.00474 0.00063 0.00541 -1.05867 D53 1.02107 -0.00005 0.00498 -0.00024 0.00477 1.02584 D54 3.14089 0.00000 0.00522 0.00069 0.00594 -3.13635 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.019028 0.001800 NO RMS Displacement 0.005821 0.001200 NO Predicted change in Energy=-4.937775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071662 0.242986 0.089177 2 6 0 -0.004541 0.115214 1.621061 3 6 0 1.496034 -0.103917 1.881808 4 6 0 2.172038 0.726019 0.775460 5 6 0 1.213830 0.802898 -0.327315 6 6 0 1.458359 1.394945 -1.636312 7 6 0 2.902928 1.592390 -2.086573 8 1 0 2.912719 2.084705 -3.058352 9 1 0 3.463249 2.215346 -1.389023 10 1 0 3.414935 0.634342 -2.188106 11 1 0 0.844653 0.875411 -2.380604 12 1 0 0.944762 2.372729 -1.541108 13 1 0 2.267402 1.785825 1.087768 14 1 0 3.179148 0.441106 0.464467 15 1 0 1.809312 0.205532 2.876604 16 1 0 1.759057 -1.156281 1.756616 17 1 0 -0.346058 1.046070 2.078582 18 1 0 -0.628972 -0.694039 1.993558 19 1 0 -0.028635 -0.768308 -0.367003 20 1 0 -0.942618 0.722669 -0.359652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538668 0.000000 3 C 2.406562 1.538744 0.000000 4 C 2.395515 2.413632 1.539409 0.000000 5 C 1.462688 2.398646 2.404616 1.462938 0.000000 6 C 2.577845 3.793187 3.824288 2.602584 1.457322 7 C 3.924660 4.937810 4.539257 3.078316 2.563462 8 H 4.712260 5.855443 5.585898 4.134339 3.462343 9 H 4.309394 5.049429 4.466235 2.927509 2.860441 10 H 4.182766 5.145101 4.559760 3.214953 2.887182 11 H 2.709134 4.160811 4.421712 3.427099 2.087473 12 H 2.868231 3.999607 4.260755 3.095860 2.002513 13 H 2.974686 2.870029 2.190122 1.108973 2.019560 14 H 3.278393 3.402909 2.266888 1.091863 2.149486 15 H 3.362918 2.207852 1.087897 2.194830 3.313086 16 H 2.844263 2.178383 1.091936 2.162469 2.911773 17 H 2.162862 1.091995 2.180480 2.853308 2.877625 18 H 2.194375 1.087915 2.208253 3.368380 3.320119 19 H 1.110256 2.175681 2.796995 2.895029 2.003492 20 H 1.090920 2.274250 3.413856 3.315052 2.158182 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 2.147820 1.089416 0.000000 9 H 2.180319 1.090233 1.762615 0.000000 10 H 2.170526 1.091016 1.764398 1.772128 0.000000 11 H 1.095683 2.199320 2.489705 3.104143 2.588729 12 H 1.108560 2.177355 2.501568 2.527979 3.089069 13 H 2.868440 3.243108 4.206671 2.783709 3.657062 14 H 2.878228 2.812393 3.896494 2.581485 2.670034 15 H 4.680201 5.268063 6.322381 4.997042 5.330403 16 H 4.255718 4.861454 5.917672 4.916013 4.637790 17 H 4.144644 5.310640 6.171425 5.282265 5.702563 18 H 4.679398 5.860848 6.766594 6.054143 5.966917 19 H 2.915812 4.138100 4.902510 4.705313 4.140292 20 H 2.801161 4.304287 4.899158 4.764384 4.726448 11 12 13 14 15 11 H 0.000000 12 H 1.719516 0.000000 13 H 3.857807 3.000804 0.000000 14 H 3.705795 3.570151 1.740131 0.000000 15 H 5.386793 4.996035 2.430453 2.783945 0.000000 16 H 4.698988 4.898159 3.059699 2.497590 1.763926 17 H 4.618577 4.065513 2.891215 3.924084 2.447236 18 H 4.875247 4.937162 3.919077 4.257752 2.744855 19 H 2.742085 3.491724 3.729845 3.527591 3.853233 20 H 2.702205 2.771414 3.678254 4.212767 4.279475 16 17 18 19 20 16 H 0.000000 17 H 3.063580 0.000000 18 H 2.443868 1.765006 0.000000 19 H 2.802877 3.061636 2.436836 0.000000 20 H 3.912555 2.530901 2.764604 1.748837 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836387 -1.214393 -0.168362 2 6 0 2.119200 -0.442311 0.186290 3 6 0 1.760697 1.007531 -0.184070 4 6 0 0.255729 1.090594 0.128903 5 6 0 -0.266795 -0.270665 0.010027 6 6 0 -1.666717 -0.663605 0.108026 7 6 0 -2.737467 0.405562 -0.089140 8 1 0 -3.720946 -0.038233 0.061331 9 1 0 -2.626991 1.225480 0.620887 10 1 0 -2.701694 0.812440 -1.100815 11 1 0 -1.829576 -1.552616 -0.511375 12 1 0 -1.714082 -1.074853 1.136392 13 1 0 0.093796 1.319330 1.201879 14 1 0 -0.337383 1.837721 -0.402307 15 1 0 2.336300 1.747302 0.368143 16 1 0 1.918850 1.183079 -1.250134 17 1 0 2.313306 -0.532656 1.257091 18 1 0 2.987716 -0.821086 -0.348283 19 1 0 0.801892 -1.387586 -1.264484 20 1 0 0.672608 -2.194594 0.281626 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579253 1.7114041 1.3976373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7473663190 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.836387 -1.214393 -0.168362 2 C 2 1.9255 1.100 2.119200 -0.442311 0.186290 3 C 3 1.9255 1.100 1.760697 1.007531 -0.184070 4 C 4 1.9255 1.100 0.255729 1.090594 0.128903 5 C 5 1.9255 1.100 -0.266795 -0.270665 0.010027 6 C 6 1.9255 1.100 -1.666717 -0.663605 0.108026 7 C 7 1.9255 1.100 -2.737467 0.405562 -0.089140 8 H 8 1.4430 1.100 -3.720946 -0.038233 0.061331 9 H 9 1.4430 1.100 -2.626991 1.225480 0.620887 10 H 10 1.4430 1.100 -2.701694 0.812440 -1.100815 11 H 11 1.4430 1.100 -1.829576 -1.552616 -0.511375 12 H 12 1.4430 1.100 -1.714082 -1.074853 1.136392 13 H 13 1.4430 1.100 0.093796 1.319330 1.201879 14 H 14 1.4430 1.100 -0.337383 1.837721 -0.402307 15 H 15 1.4430 1.100 2.336300 1.747302 0.368143 16 H 16 1.4430 1.100 1.918850 1.183079 -1.250134 17 H 17 1.4430 1.100 2.313306 -0.532656 1.257091 18 H 18 1.4430 1.100 2.987716 -0.821086 -0.348283 19 H 19 1.4430 1.100 0.801892 -1.387586 -1.264484 20 H 20 1.4430 1.100 0.672608 -2.194594 0.281626 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000158 0.000041 0.000055 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 354. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 970 590. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1325 374. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.452508214 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0051 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 -0.000058495 -0.000028432 -0.000039249 2 6 0.000007913 0.000015052 0.000023317 3 6 -0.000030547 0.000012578 -0.000016731 4 6 0.000048439 -0.000107708 -0.000055280 5 6 0.000075159 0.000113362 -0.000046003 6 6 -0.000021434 -0.000184026 -0.000050309 7 6 -0.000002156 0.000026822 0.000028971 8 1 0.000006134 0.000029659 -0.000004370 9 1 0.000026347 -0.000013472 0.000002728 10 1 -0.000037665 0.000033969 0.000000202 11 1 0.000028525 0.000000494 0.000011572 12 1 -0.000026237 0.000072909 0.000092341 13 1 -0.000034039 0.000047971 0.000027180 14 1 -0.000003423 -0.000010092 0.000009133 15 1 0.000012943 -0.000028689 0.000002333 16 1 -0.000007903 -0.000012821 -0.000010358 17 1 0.000010089 -0.000004747 0.000023334 18 1 0.000004246 -0.000013144 0.000002375 19 1 -0.000004343 0.000024544 -0.000014881 20 1 0.000006447 0.000025769 0.000013695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184026 RMS 0.000043246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093231 RMS 0.000020026 Search for a local minimum. Step number 10 out of a maximum of 120 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 6 7 8 9 10 DE= -5.10D-06 DEPred=-4.94D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.2941D+00 9.5998D-02 Trust test= 1.03D+00 RLast= 3.20D-02 DXMaxT set to 7.69D-01 ITU= 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00229 0.00306 0.00365 0.00408 0.01253 Eigenvalues --- 0.01638 0.03031 0.03401 0.03846 0.04120 Eigenvalues --- 0.04462 0.05179 0.05237 0.05394 0.05706 Eigenvalues --- 0.05878 0.06010 0.06369 0.06734 0.06803 Eigenvalues --- 0.08100 0.08685 0.09198 0.09608 0.10567 Eigenvalues --- 0.11616 0.13436 0.15701 0.16008 0.16257 Eigenvalues --- 0.20339 0.21111 0.22693 0.24148 0.26114 Eigenvalues --- 0.26966 0.27963 0.28175 0.28324 0.28748 Eigenvalues --- 0.31643 0.31764 0.31859 0.31885 0.31932 Eigenvalues --- 0.31940 0.31973 0.32073 0.32116 0.32146 Eigenvalues --- 0.32168 0.32424 0.33102 0.37138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-8.28191204D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19410 -0.01623 -0.31144 0.20646 -0.04914 RFO-DIIS coefs: -0.02375 Iteration 1 RMS(Cart)= 0.00225199 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90766 0.00004 0.00048 -0.00015 0.00033 2.90799 R2 2.76408 0.00004 -0.00027 0.00060 0.00032 2.76440 R3 2.09808 -0.00001 -0.00022 0.00017 -0.00005 2.09803 R4 2.06154 -0.00000 -0.00007 0.00003 -0.00003 2.06151 R5 2.90780 -0.00002 -0.00007 -0.00007 -0.00013 2.90767 R6 2.06357 0.00001 -0.00005 0.00007 0.00003 2.06360 R7 2.05586 0.00001 -0.00011 0.00013 0.00002 2.05588 R8 2.90906 0.00000 -0.00012 0.00001 -0.00011 2.90895 R9 2.05583 0.00001 -0.00009 0.00013 0.00004 2.05587 R10 2.06346 -0.00000 -0.00002 0.00004 0.00003 2.06349 R11 2.76455 -0.00001 -0.00035 0.00022 -0.00013 2.76442 R12 2.09565 0.00006 0.00013 0.00017 0.00031 2.09596 R13 2.06332 -0.00001 -0.00005 0.00002 -0.00003 2.06329 R14 2.75394 -0.00009 -0.00011 -0.00004 -0.00015 2.75379 R15 2.88361 -0.00000 -0.00029 0.00004 -0.00025 2.88336 R16 2.07054 -0.00002 0.00023 -0.00024 -0.00001 2.07053 R17 2.09488 0.00007 -0.00016 0.00042 0.00026 2.09514 R18 2.05870 0.00002 -0.00004 0.00014 0.00009 2.05879 R19 2.06024 0.00000 -0.00006 0.00008 0.00002 2.06027 R20 2.06172 -0.00004 0.00003 -0.00004 -0.00001 2.06171 A1 1.85140 -0.00001 0.00002 -0.00010 -0.00010 1.85131 A2 1.90894 0.00002 -0.00049 0.00035 -0.00014 1.90880 A3 2.07253 -0.00000 0.00001 -0.00008 -0.00007 2.07246 A4 1.76973 -0.00000 0.00001 0.00008 0.00008 1.76981 A5 2.00004 0.00000 0.00024 -0.00024 0.00000 2.00004 A6 1.83631 -0.00000 0.00019 0.00006 0.00024 1.83656 A7 1.79576 -0.00000 -0.00023 0.00022 -0.00001 1.79575 A8 1.90996 0.00001 0.00002 0.00011 0.00014 1.91010 A9 1.95802 0.00001 -0.00025 0.00022 -0.00003 1.95799 A10 1.93412 -0.00001 0.00004 -0.00013 -0.00010 1.93403 A11 1.97771 -0.00000 0.00033 -0.00037 -0.00004 1.97767 A12 1.88717 -0.00000 0.00008 -0.00003 0.00004 1.88721 A13 1.80254 0.00001 -0.00010 0.00001 -0.00009 1.80245 A14 1.97716 -0.00001 0.00009 -0.00002 0.00007 1.97723 A15 1.93127 0.00000 0.00007 -0.00007 0.00000 1.93128 A16 1.95775 -0.00000 0.00009 -0.00011 -0.00002 1.95774 A17 1.90860 -0.00000 -0.00016 0.00026 0.00010 1.90870 A18 1.88558 -0.00000 -0.00000 -0.00005 -0.00006 1.88553 A19 1.85715 0.00001 0.00023 -0.00024 -0.00001 1.85714 A20 1.92900 -0.00002 -0.00025 -0.00014 -0.00039 1.92861 A21 2.05903 -0.00000 0.00067 -0.00031 0.00036 2.05939 A22 1.79096 -0.00001 -0.00043 -0.00017 -0.00061 1.79035 A23 1.98576 0.00001 0.00037 0.00012 0.00049 1.98624 A24 1.82375 0.00002 -0.00077 0.00076 -0.00001 1.82374 A25 1.91865 0.00000 -0.00008 0.00006 -0.00003 1.91862 A26 2.16367 -0.00003 -0.00021 -0.00012 -0.00034 2.16333 A27 2.20004 0.00003 0.00030 0.00004 0.00034 2.20038 A28 2.06741 0.00003 0.00086 -0.00021 0.00063 2.06804 A29 1.90026 0.00001 -0.00045 0.00061 0.00016 1.90043 A30 1.77568 -0.00007 0.00047 -0.00167 -0.00127 1.77441 A31 1.97269 -0.00001 0.00000 0.00018 0.00021 1.97289 A32 1.92816 0.00001 0.00024 -0.00001 0.00021 1.92838 A33 1.78960 0.00003 -0.00128 0.00110 -0.00020 1.78940 A34 1.90730 0.00001 -0.00015 0.00026 0.00011 1.90741 A35 1.95162 0.00003 0.00060 -0.00029 0.00031 1.95193 A36 1.93704 -0.00003 -0.00016 0.00005 -0.00011 1.93692 A37 1.88377 -0.00001 -0.00019 0.00006 -0.00013 1.88364 A38 1.88557 0.00001 -0.00012 -0.00003 -0.00015 1.88542 A39 1.89664 -0.00001 0.00001 -0.00004 -0.00003 1.89661 D1 -0.51307 0.00000 -0.00032 0.00068 0.00036 -0.51271 D2 1.54399 -0.00000 -0.00038 0.00069 0.00031 1.54430 D3 -2.64459 0.00000 -0.00044 0.00087 0.00043 -2.64416 D4 1.38278 -0.00000 -0.00053 0.00087 0.00035 1.38313 D5 -2.84334 -0.00001 -0.00060 0.00089 0.00029 -2.84305 D6 -0.74874 0.00000 -0.00065 0.00106 0.00042 -0.74832 D7 -2.79424 0.00001 -0.00068 0.00119 0.00051 -2.79372 D8 -0.73717 0.00000 -0.00075 0.00120 0.00046 -0.73672 D9 1.35743 0.00001 -0.00080 0.00138 0.00058 1.35801 D10 0.23822 0.00000 0.00028 -0.00135 -0.00108 0.23715 D11 -2.86192 0.00001 0.00034 -0.00075 -0.00041 -2.86233 D12 -1.75534 -0.00001 0.00081 -0.00174 -0.00093 -1.75627 D13 1.42770 -0.00000 0.00087 -0.00114 -0.00026 1.42744 D14 2.56003 -0.00001 0.00050 -0.00176 -0.00126 2.55877 D15 -0.54011 -0.00000 0.00057 -0.00116 -0.00059 -0.54070 D16 0.58235 -0.00000 0.00017 0.00028 0.00045 0.58280 D17 2.70428 0.00000 0.00026 0.00015 0.00041 2.70470 D18 -1.45842 -0.00000 0.00038 0.00001 0.00039 -1.45803 D19 -1.45761 -0.00001 0.00025 0.00009 0.00034 -1.45727 D20 0.66432 -0.00000 0.00035 -0.00005 0.00030 0.66462 D21 2.78480 -0.00001 0.00046 -0.00018 0.00028 2.78508 D22 2.70052 0.00000 -0.00011 0.00050 0.00039 2.70091 D23 -1.46073 0.00000 -0.00001 0.00036 0.00035 -1.46038 D24 0.65975 -0.00000 0.00010 0.00022 0.00033 0.66008 D25 -0.45454 0.00000 -0.00017 -0.00094 -0.00111 -0.45565 D26 1.47737 -0.00002 -0.00067 -0.00133 -0.00200 1.47537 D27 -2.70980 -0.00001 -0.00143 -0.00064 -0.00207 -2.71187 D28 -2.58951 0.00000 -0.00026 -0.00087 -0.00113 -2.59064 D29 -0.65760 -0.00002 -0.00077 -0.00125 -0.00202 -0.65962 D30 1.43842 -0.00001 -0.00152 -0.00056 -0.00209 1.43633 D31 1.60216 0.00001 -0.00021 -0.00090 -0.00111 1.60105 D32 -2.74911 -0.00001 -0.00071 -0.00129 -0.00200 -2.75111 D33 -0.65309 -0.00001 -0.00147 -0.00060 -0.00207 -0.65516 D34 0.13814 -0.00001 -0.00009 0.00143 0.00133 0.13948 D35 -3.04597 -0.00001 -0.00018 0.00081 0.00063 -3.04534 D36 -1.88871 0.00002 0.00029 0.00175 0.00204 -1.88667 D37 1.21036 0.00001 0.00020 0.00114 0.00133 1.21170 D38 2.43515 0.00000 0.00129 0.00091 0.00219 2.43734 D39 -0.74897 -0.00001 0.00120 0.00029 0.00149 -0.74748 D40 -2.85456 -0.00002 -0.00409 -0.00124 -0.00532 -2.85989 D41 -0.56894 -0.00001 -0.00371 -0.00054 -0.00428 -0.57322 D42 1.31217 -0.00001 -0.00518 0.00017 -0.00499 1.30718 D43 0.33524 -0.00002 -0.00399 -0.00054 -0.00454 0.33070 D44 2.62086 -0.00000 -0.00362 0.00015 -0.00349 2.61737 D45 -1.78121 0.00000 -0.00508 0.00086 -0.00420 -1.78541 D46 -3.09551 0.00003 0.00258 0.00146 0.00402 -3.09149 D47 -1.01101 0.00004 0.00262 0.00152 0.00412 -1.00689 D48 1.10999 0.00003 0.00294 0.00130 0.00422 1.11420 D49 0.93509 0.00000 0.00240 0.00055 0.00295 0.93804 D50 3.01960 0.00001 0.00243 0.00061 0.00304 3.02264 D51 -1.14259 0.00001 0.00275 0.00039 0.00314 -1.13945 D52 -1.05867 -0.00003 0.00384 -0.00092 0.00293 -1.05573 D53 1.02584 -0.00002 0.00388 -0.00086 0.00303 1.02887 D54 -3.13635 -0.00002 0.00419 -0.00108 0.00313 -3.13322 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009564 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-3.575420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072114 0.243914 0.089514 2 6 0 -0.004421 0.116468 1.621574 3 6 0 1.495920 -0.104591 1.881629 4 6 0 2.172344 0.724678 0.775117 5 6 0 1.214309 0.801582 -0.327714 6 6 0 1.458956 1.392297 -1.637201 7 6 0 2.903146 1.594153 -2.086267 8 1 0 2.912359 2.088648 -3.056999 9 1 0 3.461945 2.216802 -1.387205 10 1 0 3.417320 0.637488 -2.189803 11 1 0 0.847421 0.870350 -2.381587 12 1 0 0.941842 2.368474 -1.542936 13 1 0 2.267111 1.784791 1.087145 14 1 0 3.179711 0.440114 0.464698 15 1 0 1.810102 0.204324 2.876328 16 1 0 1.757551 -1.157289 1.756216 17 1 0 -0.344396 1.047884 2.079139 18 1 0 -0.629718 -0.691901 1.994571 19 1 0 -0.031019 -0.767625 -0.366238 20 1 0 -0.942431 0.725076 -0.358927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538841 0.000000 3 C 2.406628 1.538674 0.000000 4 C 2.395574 2.413444 1.539352 0.000000 5 C 1.462859 2.398834 2.404506 1.462867 0.000000 6 C 2.577694 3.793261 3.824160 2.602675 1.457242 7 C 3.925473 4.938175 4.539847 3.078567 2.563756 8 H 4.712819 5.855437 5.586290 4.134386 3.462501 9 H 4.308429 5.047756 4.465355 2.926626 2.859587 10 H 4.186447 5.148433 4.562786 3.216880 2.889215 11 H 2.710038 4.161643 4.421093 3.426575 2.087518 12 H 2.864743 3.997633 4.260363 3.096703 2.001538 13 H 2.973473 2.868584 2.189910 1.109136 2.019138 14 H 3.279272 3.403205 2.267057 1.091845 2.149740 15 H 3.363129 2.207854 1.087918 2.194784 3.313242 16 H 2.844106 2.178332 1.091949 2.162501 2.911194 17 H 2.163125 1.092009 2.180360 2.852878 2.878049 18 H 2.194519 1.087926 2.208172 3.368280 3.320230 19 H 1.110230 2.175713 2.797152 2.895594 2.003680 20 H 1.090902 2.274346 3.413794 3.314796 2.158322 6 7 8 9 10 6 C 0.000000 7 C 1.525808 0.000000 8 H 2.147815 1.089464 0.000000 9 H 2.180429 1.090246 1.762578 0.000000 10 H 2.170322 1.091010 1.764335 1.772114 0.000000 11 H 1.095680 2.199343 2.490863 3.104427 2.587545 12 H 1.108699 2.177497 2.500725 2.529462 3.089133 13 H 2.868663 3.242132 4.205068 2.781486 3.657550 14 H 2.878477 2.813488 3.897626 2.581825 2.672412 15 H 4.680441 5.268179 6.322184 4.995635 5.332585 16 H 4.254977 4.862869 5.919183 4.916355 4.641887 17 H 4.145103 5.309947 6.170053 5.279218 5.704629 18 H 4.679338 5.861775 6.767283 6.052988 5.971162 19 H 2.915585 4.140751 4.905299 4.706376 4.146176 20 H 2.801041 4.304353 4.898809 4.762471 4.729398 11 12 13 14 15 11 H 0.000000 12 H 1.719484 0.000000 13 H 3.857956 3.002391 0.000000 14 H 3.704864 3.571726 1.740240 0.000000 15 H 5.386652 4.996731 2.430620 2.783413 0.000000 16 H 4.696921 4.897019 3.059926 2.498450 1.763917 17 H 4.620609 4.064209 2.889127 3.923663 2.447236 18 H 4.875790 4.934536 3.917786 4.258370 2.744711 19 H 2.741578 3.488007 3.729417 3.529572 3.853394 20 H 2.704779 2.766427 3.676313 4.213267 4.279544 16 17 18 19 20 16 H 0.000000 17 H 3.063535 0.000000 18 H 2.443860 1.765053 0.000000 19 H 2.802790 3.061723 2.436718 0.000000 20 H 3.912420 2.531011 2.764880 1.748966 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836635 -1.214613 -0.167377 2 6 0 2.119207 -0.441898 0.187520 3 6 0 1.760770 1.007444 -0.184565 4 6 0 0.255749 1.090641 0.127837 5 6 0 -0.266812 -0.270512 0.008789 6 6 0 -1.666674 -0.663697 0.105460 7 6 0 -2.737950 0.405633 -0.086869 8 1 0 -3.721041 -0.038285 0.066103 9 1 0 -2.625439 1.224810 0.623713 10 1 0 -2.705408 0.813652 -1.098188 11 1 0 -1.829692 -1.550747 -0.516699 12 1 0 -1.712571 -1.078651 1.132553 13 1 0 0.093832 1.318545 1.201161 14 1 0 -0.337238 1.838296 -0.402732 15 1 0 2.336095 1.747933 0.367017 16 1 0 1.919338 1.181831 -1.250773 17 1 0 2.312599 -0.531004 1.258568 18 1 0 2.988168 -0.821062 -0.346076 19 1 0 0.803317 -1.389156 -1.263294 20 1 0 0.672494 -2.194150 0.283881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6586407 1.7112140 1.3974282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7433748434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.836635 -1.214613 -0.167377 2 C 2 1.9255 1.100 2.119207 -0.441898 0.187520 3 C 3 1.9255 1.100 1.760770 1.007444 -0.184565 4 C 4 1.9255 1.100 0.255749 1.090641 0.127837 5 C 5 1.9255 1.100 -0.266812 -0.270512 0.008789 6 C 6 1.9255 1.100 -1.666674 -0.663697 0.105460 7 C 7 1.9255 1.100 -2.737950 0.405633 -0.086869 8 H 8 1.4430 1.100 -3.721041 -0.038285 0.066103 9 H 9 1.4430 1.100 -2.625439 1.224810 0.623713 10 H 10 1.4430 1.100 -2.705408 0.813652 -1.098188 11 H 11 1.4430 1.100 -1.829692 -1.550747 -0.516699 12 H 12 1.4430 1.100 -1.712571 -1.078651 1.132553 13 H 13 1.4430 1.100 0.093832 1.318545 1.201161 14 H 14 1.4430 1.100 -0.337238 1.838296 -0.402732 15 H 15 1.4430 1.100 2.336095 1.747933 0.367017 16 H 16 1.4430 1.100 1.919338 1.181831 -1.250773 17 H 17 1.4430 1.100 2.312599 -0.531004 1.258568 18 H 18 1.4430 1.100 2.988168 -0.821062 -0.346076 19 H 19 1.4430 1.100 0.803317 -1.389156 -1.263294 20 H 20 1.4430 1.100 0.672494 -2.194150 0.283881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.09D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000018 -0.000029 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= 6151872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1384 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1421 1373. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.452508549 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0051 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 0.000021025 -0.000094101 0.000018306 2 6 -0.000013712 0.000027609 -0.000027697 3 6 -0.000016407 0.000001121 0.000019019 4 6 0.000076748 -0.000033717 -0.000058610 5 6 0.000018490 0.000062876 -0.000037197 6 6 -0.000048143 0.000025037 0.000068984 7 6 0.000019979 -0.000024531 -0.000029675 8 1 -0.000003785 0.000010540 0.000016020 9 1 0.000002696 -0.000017479 0.000008165 10 1 -0.000018469 0.000035008 0.000010069 11 1 0.000008190 -0.000007538 0.000003787 12 1 0.000015446 0.000045210 0.000007038 13 1 -0.000038224 -0.000008155 0.000020007 14 1 -0.000015072 -0.000024666 -0.000000332 15 1 0.000005848 -0.000027362 -0.000008316 16 1 -0.000000557 -0.000003893 -0.000020287 17 1 0.000003088 -0.000010734 0.000008086 18 1 0.000003469 -0.000003889 -0.000004174 19 1 -0.000027848 0.000028454 -0.000001514 20 1 0.000007239 0.000020210 0.000008321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094101 RMS 0.000028578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055163 RMS 0.000011837 Search for a local minimum. Step number 11 out of a maximum of 120 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 6 7 8 9 10 11 DE= -3.35D-07 DEPred=-3.58D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.68D-02 DXMaxT set to 7.69D-01 ITU= 0 1 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00231 0.00315 0.00321 0.00415 0.01234 Eigenvalues --- 0.01596 0.03200 0.03293 0.03733 0.04130 Eigenvalues --- 0.04363 0.05153 0.05250 0.05408 0.05699 Eigenvalues --- 0.05921 0.06054 0.06375 0.06738 0.06806 Eigenvalues --- 0.08128 0.08678 0.09264 0.09675 0.10580 Eigenvalues --- 0.11612 0.13323 0.15713 0.15982 0.16195 Eigenvalues --- 0.19893 0.21111 0.22645 0.23906 0.26157 Eigenvalues --- 0.26980 0.27902 0.28285 0.28405 0.28760 Eigenvalues --- 0.31643 0.31740 0.31830 0.31869 0.31906 Eigenvalues --- 0.31943 0.31963 0.32072 0.32116 0.32146 Eigenvalues --- 0.32169 0.32413 0.33154 0.37345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.27497820D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81943 0.37209 -0.21799 0.10673 -0.11507 RFO-DIIS coefs: 0.06081 -0.02599 Iteration 1 RMS(Cart)= 0.00035226 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90799 -0.00003 -0.00022 0.00016 -0.00006 2.90793 R2 2.76440 0.00002 0.00007 0.00001 0.00008 2.76448 R3 2.09803 -0.00002 0.00013 -0.00018 -0.00005 2.09798 R4 2.06151 -0.00000 0.00006 -0.00008 -0.00001 2.06149 R5 2.90767 0.00000 0.00002 -0.00003 -0.00001 2.90767 R6 2.06360 -0.00000 0.00003 -0.00003 0.00000 2.06360 R7 2.05588 -0.00000 0.00009 -0.00009 -0.00000 2.05588 R8 2.90895 0.00000 -0.00009 0.00012 0.00004 2.90899 R9 2.05587 -0.00000 0.00009 -0.00010 -0.00001 2.05586 R10 2.06349 -0.00001 0.00007 -0.00009 -0.00002 2.06346 R11 2.76442 -0.00002 -0.00001 -0.00002 -0.00003 2.76439 R12 2.09596 0.00000 0.00004 0.00000 0.00004 2.09600 R13 2.06329 -0.00001 0.00007 -0.00011 -0.00004 2.06325 R14 2.75379 -0.00006 0.00009 -0.00027 -0.00018 2.75361 R15 2.88336 0.00000 -0.00013 0.00010 -0.00003 2.88332 R16 2.07053 0.00000 0.00002 -0.00001 0.00000 2.07054 R17 2.09514 0.00002 -0.00005 0.00018 0.00013 2.09527 R18 2.05879 -0.00001 0.00010 -0.00012 -0.00002 2.05877 R19 2.06027 -0.00001 0.00009 -0.00010 -0.00001 2.06025 R20 2.06171 -0.00003 0.00018 -0.00029 -0.00010 2.06161 A1 1.85131 0.00000 -0.00015 0.00011 -0.00005 1.85126 A2 1.90880 0.00001 -0.00013 0.00031 0.00019 1.90899 A3 2.07246 -0.00001 0.00005 -0.00017 -0.00011 2.07235 A4 1.76981 0.00001 0.00009 0.00008 0.00017 1.76997 A5 2.00004 -0.00001 0.00006 -0.00020 -0.00015 1.99990 A6 1.83656 -0.00000 0.00009 -0.00007 0.00002 1.83658 A7 1.79575 -0.00000 0.00007 -0.00013 -0.00006 1.79569 A8 1.91010 0.00000 -0.00009 0.00019 0.00010 1.91020 A9 1.95799 -0.00000 -0.00012 0.00016 0.00004 1.95803 A10 1.93403 0.00000 0.00009 -0.00007 0.00002 1.93405 A11 1.97767 -0.00000 -0.00004 -0.00004 -0.00008 1.97760 A12 1.88721 -0.00000 0.00008 -0.00009 -0.00001 1.88720 A13 1.80245 0.00000 0.00003 0.00001 0.00003 1.80248 A14 1.97723 0.00000 0.00003 0.00002 0.00006 1.97728 A15 1.93128 0.00000 -0.00004 0.00002 -0.00002 1.93126 A16 1.95774 0.00000 -0.00013 0.00017 0.00004 1.95777 A17 1.90870 -0.00001 0.00007 -0.00016 -0.00009 1.90860 A18 1.88553 0.00000 0.00004 -0.00006 -0.00002 1.88551 A19 1.85714 0.00000 -0.00008 0.00009 0.00001 1.85715 A20 1.92861 -0.00002 -0.00002 -0.00031 -0.00034 1.92827 A21 2.05939 -0.00000 0.00002 0.00003 0.00005 2.05944 A22 1.79035 -0.00001 -0.00024 -0.00001 -0.00025 1.79010 A23 1.98624 0.00001 0.00021 -0.00007 0.00015 1.98639 A24 1.82374 0.00002 0.00007 0.00024 0.00031 1.82405 A25 1.91862 -0.00000 0.00011 -0.00014 -0.00003 1.91860 A26 2.16333 0.00001 -0.00012 0.00017 0.00004 2.16337 A27 2.20038 -0.00001 0.00001 -0.00004 -0.00002 2.20036 A28 2.06804 -0.00003 0.00004 -0.00011 -0.00007 2.06797 A29 1.90043 0.00000 0.00005 -0.00007 -0.00003 1.90039 A30 1.77441 0.00003 -0.00020 0.00013 -0.00006 1.77435 A31 1.97289 -0.00000 -0.00008 0.00006 -0.00003 1.97286 A32 1.92838 -0.00000 0.00027 -0.00026 0.00002 1.92840 A33 1.78940 0.00001 -0.00011 0.00032 0.00020 1.78961 A34 1.90741 -0.00000 -0.00002 0.00014 0.00012 1.90753 A35 1.95193 -0.00000 -0.00013 0.00012 -0.00001 1.95191 A36 1.93692 -0.00000 0.00016 -0.00025 -0.00009 1.93683 A37 1.88364 0.00001 -0.00003 0.00008 0.00005 1.88369 A38 1.88542 0.00001 -0.00004 0.00011 0.00006 1.88548 A39 1.89661 -0.00001 0.00007 -0.00019 -0.00012 1.89649 D1 -0.51271 -0.00001 -0.00021 -0.00020 -0.00041 -0.51312 D2 1.54430 -0.00001 -0.00010 -0.00027 -0.00037 1.54392 D3 -2.64416 -0.00001 -0.00015 -0.00015 -0.00030 -2.64446 D4 1.38313 0.00001 -0.00023 0.00007 -0.00016 1.38297 D5 -2.84305 0.00001 -0.00013 0.00000 -0.00012 -2.84318 D6 -0.74832 0.00001 -0.00017 0.00012 -0.00005 -0.74837 D7 -2.79372 0.00000 -0.00018 0.00012 -0.00006 -2.79378 D8 -0.73672 0.00001 -0.00008 0.00006 -0.00002 -0.73674 D9 1.35801 0.00001 -0.00012 0.00018 0.00005 1.35806 D10 0.23715 0.00002 0.00036 0.00025 0.00061 0.23775 D11 -2.86233 0.00001 0.00030 0.00043 0.00073 -2.86160 D12 -1.75627 0.00000 0.00052 -0.00017 0.00035 -1.75592 D13 1.42744 -0.00000 0.00046 0.00001 0.00048 1.42792 D14 2.55877 0.00000 0.00034 -0.00005 0.00029 2.55906 D15 -0.54070 -0.00000 0.00028 0.00013 0.00041 -0.54029 D16 0.58280 0.00000 0.00006 0.00003 0.00009 0.58289 D17 2.70470 0.00000 -0.00007 0.00026 0.00019 2.70489 D18 -1.45803 0.00001 -0.00002 0.00021 0.00019 -1.45784 D19 -1.45727 -0.00000 0.00008 -0.00008 0.00000 -1.45727 D20 0.66462 -0.00000 -0.00005 0.00014 0.00010 0.66472 D21 2.78508 0.00000 0.00001 0.00009 0.00010 2.78518 D22 2.70091 -0.00000 -0.00006 0.00012 0.00006 2.70097 D23 -1.46038 0.00000 -0.00019 0.00035 0.00016 -1.46022 D24 0.66008 0.00000 -0.00014 0.00029 0.00016 0.66024 D25 -0.45565 0.00001 0.00023 0.00004 0.00027 -0.45539 D26 1.47537 -0.00001 -0.00011 -0.00007 -0.00017 1.47520 D27 -2.71187 -0.00000 -0.00002 0.00002 0.00001 -2.71186 D28 -2.59064 0.00001 0.00024 -0.00009 0.00016 -2.59048 D29 -0.65962 -0.00001 -0.00009 -0.00019 -0.00028 -0.65990 D30 1.43633 -0.00000 0.00000 -0.00010 -0.00010 1.43623 D31 1.60105 0.00001 0.00023 -0.00001 0.00022 1.60127 D32 -2.75111 -0.00001 -0.00011 -0.00011 -0.00022 -2.75133 D33 -0.65516 0.00000 -0.00001 -0.00002 -0.00004 -0.65520 D34 0.13948 -0.00002 -0.00036 -0.00020 -0.00055 0.13893 D35 -3.04534 -0.00001 -0.00030 -0.00037 -0.00068 -3.04602 D36 -1.88667 0.00001 -0.00019 0.00012 -0.00007 -1.88674 D37 1.21170 0.00002 -0.00014 -0.00006 -0.00020 1.21150 D38 2.43734 -0.00001 -0.00023 -0.00013 -0.00036 2.43698 D39 -0.74748 -0.00000 -0.00017 -0.00031 -0.00048 -0.74796 D40 -2.85989 0.00002 0.00009 -0.00008 -0.00000 -2.85989 D41 -0.57322 -0.00000 0.00004 -0.00018 -0.00014 -0.57336 D42 1.30718 0.00002 -0.00016 0.00021 0.00005 1.30724 D43 0.33070 0.00001 0.00002 0.00012 0.00014 0.33084 D44 2.61737 -0.00001 -0.00003 0.00003 0.00000 2.61737 D45 -1.78541 0.00001 -0.00023 0.00042 0.00019 -1.78522 D46 -3.09149 -0.00001 0.00027 -0.00001 0.00027 -3.09122 D47 -1.00689 -0.00001 0.00014 0.00026 0.00040 -1.00649 D48 1.11420 -0.00002 0.00025 -0.00008 0.00017 1.11438 D49 0.93804 0.00001 0.00027 0.00015 0.00042 0.93846 D50 3.02264 0.00002 0.00013 0.00042 0.00055 3.02319 D51 -1.13945 0.00001 0.00024 0.00008 0.00032 -1.13913 D52 -1.05573 0.00000 0.00028 -0.00011 0.00017 -1.05557 D53 1.02887 0.00001 0.00015 0.00016 0.00030 1.02917 D54 -3.13322 -0.00000 0.00026 -0.00019 0.00007 -3.13316 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-6.167749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4629 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,17) 1.092 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5394 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0879 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4629 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1091 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4572 -DE/DX = -0.0001 ! ! R15 R(6,7) 1.5258 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0957 -DE/DX = 0.0 ! ! R17 R(6,12) 1.1087 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0902 -DE/DX = 0.0 ! ! R20 R(7,10) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.072 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.3664 -DE/DX = 0.0 ! ! A3 A(2,1,20) 118.7433 -DE/DX = 0.0 ! ! A4 A(5,1,19) 101.4024 -DE/DX = 0.0 ! ! A5 A(5,1,20) 114.5941 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.227 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.8888 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4407 -DE/DX = 0.0 ! ! A9 A(1,2,18) 112.1847 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.8116 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.3124 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1294 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.2729 -DE/DX = 0.0 ! ! A14 A(2,3,15) 113.2867 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.654 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.17 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.3602 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.0327 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.4063 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.5012 -DE/DX = 0.0 ! ! A21 A(3,4,14) 117.9943 -DE/DX = 0.0 ! ! A22 A(5,4,13) 102.5796 -DE/DX = 0.0 ! ! A23 A(5,4,14) 113.8033 -DE/DX = 0.0 ! ! A24 A(13,4,14) 104.4928 -DE/DX = 0.0 ! ! A25 A(1,5,4) 109.929 -DE/DX = 0.0 ! ! A26 A(1,5,6) 123.9496 -DE/DX = 0.0 ! ! A27 A(4,5,6) 126.0724 -DE/DX = 0.0 ! ! A28 A(5,6,7) 118.4898 -DE/DX = 0.0 ! ! A29 A(5,6,11) 108.8864 -DE/DX = 0.0 ! ! A30 A(5,6,12) 101.666 -DE/DX = 0.0 ! ! A31 A(7,6,11) 113.0383 -DE/DX = 0.0 ! ! A32 A(7,6,12) 110.4878 -DE/DX = 0.0 ! ! A33 A(11,6,12) 102.5252 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.2864 -DE/DX = 0.0 ! ! A35 A(6,7,9) 111.8371 -DE/DX = 0.0 ! ! A36 A(6,7,10) 110.9774 -DE/DX = 0.0 ! ! A37 A(8,7,9) 107.9245 -DE/DX = 0.0 ! ! A38 A(8,7,10) 108.0264 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.6677 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -29.3762 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 88.4817 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -151.4993 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 79.2473 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -162.8948 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -42.8758 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -160.0686 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -42.2107 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 77.8083 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 13.5874 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -163.9993 -DE/DX = 0.0 ! ! D12 D(19,1,5,4) -100.6268 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) 81.7864 -DE/DX = 0.0 ! ! D14 D(20,1,5,4) 146.6068 -DE/DX = 0.0 ! ! D15 D(20,1,5,6) -30.9799 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 33.3921 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 154.9677 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -83.5389 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -83.4954 -DE/DX = 0.0 ! ! D20 D(17,2,3,15) 38.0802 -DE/DX = 0.0 ! ! D21 D(17,2,3,16) 159.5735 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) 154.7508 -DE/DX = 0.0 ! ! D23 D(18,2,3,15) -83.6736 -DE/DX = 0.0 ! ! D24 D(18,2,3,16) 37.8198 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -26.107 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) 84.5323 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) -155.3785 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -148.4327 -DE/DX = 0.0 ! ! D29 D(15,3,4,13) -37.7933 -DE/DX = 0.0 ! ! D30 D(15,3,4,14) 82.2958 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 91.7335 -DE/DX = 0.0 ! ! D32 D(16,3,4,13) -157.6272 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) -37.5381 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 7.9915 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -174.4852 -DE/DX = 0.0 ! ! D36 D(13,4,5,1) -108.098 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) 69.4252 -DE/DX = 0.0 ! ! D38 D(14,4,5,1) 139.6493 -DE/DX = 0.0 ! ! D39 D(14,4,5,6) -42.8274 -DE/DX = 0.0 ! ! D40 D(1,5,6,7) -163.8594 -DE/DX = 0.0 ! ! D41 D(1,5,6,11) -32.8428 -DE/DX = 0.0 ! ! D42 D(1,5,6,12) 74.8962 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 18.9478 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) 149.9644 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -102.2967 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -177.1292 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) -57.6905 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 63.8392 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 53.7458 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) 173.1845 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -65.2858 -DE/DX = 0.0 ! ! D52 D(12,6,7,8) -60.4889 -DE/DX = 0.0 ! ! D53 D(12,6,7,9) 58.9498 -DE/DX = 0.0 ! ! D54 D(12,6,7,10) -179.5205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072114 0.243914 0.089514 2 6 0 -0.004421 0.116468 1.621574 3 6 0 1.495920 -0.104591 1.881629 4 6 0 2.172344 0.724678 0.775117 5 6 0 1.214309 0.801582 -0.327714 6 6 0 1.458956 1.392297 -1.637201 7 6 0 2.903146 1.594153 -2.086267 8 1 0 2.912359 2.088648 -3.056999 9 1 0 3.461945 2.216802 -1.387205 10 1 0 3.417320 0.637488 -2.189803 11 1 0 0.847421 0.870350 -2.381587 12 1 0 0.941842 2.368474 -1.542936 13 1 0 2.267111 1.784791 1.087145 14 1 0 3.179711 0.440114 0.464698 15 1 0 1.810102 0.204324 2.876328 16 1 0 1.757551 -1.157289 1.756216 17 1 0 -0.344396 1.047884 2.079139 18 1 0 -0.629718 -0.691901 1.994571 19 1 0 -0.031019 -0.767625 -0.366238 20 1 0 -0.942431 0.725076 -0.358927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538841 0.000000 3 C 2.406628 1.538674 0.000000 4 C 2.395574 2.413444 1.539352 0.000000 5 C 1.462859 2.398834 2.404506 1.462867 0.000000 6 C 2.577694 3.793261 3.824160 2.602675 1.457242 7 C 3.925473 4.938175 4.539847 3.078567 2.563756 8 H 4.712819 5.855437 5.586290 4.134386 3.462501 9 H 4.308429 5.047756 4.465355 2.926626 2.859587 10 H 4.186447 5.148433 4.562786 3.216880 2.889215 11 H 2.710038 4.161643 4.421093 3.426575 2.087518 12 H 2.864743 3.997633 4.260363 3.096703 2.001538 13 H 2.973473 2.868584 2.189910 1.109136 2.019138 14 H 3.279272 3.403205 2.267057 1.091845 2.149740 15 H 3.363129 2.207854 1.087918 2.194784 3.313242 16 H 2.844106 2.178332 1.091949 2.162501 2.911194 17 H 2.163125 1.092009 2.180360 2.852878 2.878049 18 H 2.194519 1.087926 2.208172 3.368280 3.320230 19 H 1.110230 2.175713 2.797152 2.895594 2.003680 20 H 1.090902 2.274346 3.413794 3.314796 2.158322 6 7 8 9 10 6 C 0.000000 7 C 1.525808 0.000000 8 H 2.147815 1.089464 0.000000 9 H 2.180429 1.090246 1.762578 0.000000 10 H 2.170322 1.091010 1.764335 1.772114 0.000000 11 H 1.095680 2.199343 2.490863 3.104427 2.587545 12 H 1.108699 2.177497 2.500725 2.529462 3.089133 13 H 2.868663 3.242132 4.205068 2.781486 3.657550 14 H 2.878477 2.813488 3.897626 2.581825 2.672412 15 H 4.680441 5.268179 6.322184 4.995635 5.332585 16 H 4.254977 4.862869 5.919183 4.916355 4.641887 17 H 4.145103 5.309947 6.170053 5.279218 5.704629 18 H 4.679338 5.861775 6.767283 6.052988 5.971162 19 H 2.915585 4.140751 4.905299 4.706376 4.146176 20 H 2.801041 4.304353 4.898809 4.762471 4.729398 11 12 13 14 15 11 H 0.000000 12 H 1.719484 0.000000 13 H 3.857956 3.002391 0.000000 14 H 3.704864 3.571726 1.740240 0.000000 15 H 5.386652 4.996731 2.430620 2.783413 0.000000 16 H 4.696921 4.897019 3.059926 2.498450 1.763917 17 H 4.620609 4.064209 2.889127 3.923663 2.447236 18 H 4.875790 4.934536 3.917786 4.258370 2.744711 19 H 2.741578 3.488007 3.729417 3.529572 3.853394 20 H 2.704779 2.766427 3.676313 4.213267 4.279544 16 17 18 19 20 16 H 0.000000 17 H 3.063535 0.000000 18 H 2.443860 1.765053 0.000000 19 H 2.802790 3.061723 2.436718 0.000000 20 H 3.912420 2.531011 2.764880 1.748966 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836635 -1.214613 -0.167377 2 6 0 2.119207 -0.441898 0.187520 3 6 0 1.760770 1.007444 -0.184565 4 6 0 0.255749 1.090641 0.127837 5 6 0 -0.266812 -0.270512 0.008789 6 6 0 -1.666674 -0.663697 0.105460 7 6 0 -2.737950 0.405633 -0.086869 8 1 0 -3.721041 -0.038285 0.066103 9 1 0 -2.625439 1.224810 0.623713 10 1 0 -2.705408 0.813652 -1.098188 11 1 0 -1.829692 -1.550747 -0.516699 12 1 0 -1.712571 -1.078651 1.132553 13 1 0 0.093832 1.318545 1.201161 14 1 0 -0.337238 1.838296 -0.402732 15 1 0 2.336095 1.747933 0.367017 16 1 0 1.919338 1.181831 -1.250773 17 1 0 2.312599 -0.531004 1.258568 18 1 0 2.988168 -0.821062 -0.346076 19 1 0 0.803317 -1.389156 -1.263294 20 1 0 0.672494 -2.194150 0.283881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6586407 1.7112140 1.3974282 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31335 -10.22338 -10.22007 -10.21951 -10.19418 Alpha occ. eigenvalues -- -10.19377 -10.18369 -0.92107 -0.82683 -0.77168 Alpha occ. eigenvalues -- -0.74181 -0.67208 -0.62139 -0.57452 -0.53336 Alpha occ. eigenvalues -- -0.52228 -0.48954 -0.45800 -0.45220 -0.43259 Alpha occ. eigenvalues -- -0.42469 -0.39679 -0.38785 -0.38301 -0.37890 Alpha occ. eigenvalues -- -0.37504 -0.35745 Alpha virt. eigenvalues -- -0.14218 -0.00450 0.01395 0.01887 0.02310 Alpha virt. eigenvalues -- 0.03596 0.04000 0.04232 0.05023 0.05821 Alpha virt. eigenvalues -- 0.06932 0.07546 0.08641 0.08839 0.09147 Alpha virt. eigenvalues -- 0.09920 0.10839 0.10912 0.11623 0.12025 Alpha virt. eigenvalues -- 0.12613 0.13028 0.13631 0.14684 0.15273 Alpha virt. eigenvalues -- 0.15727 0.17341 0.17914 0.18045 0.18495 Alpha virt. eigenvalues -- 0.19133 0.19437 0.20467 0.21376 0.21648 Alpha virt. eigenvalues -- 0.22247 0.23055 0.23271 0.24215 0.25138 Alpha virt. eigenvalues -- 0.25714 0.25923 0.26397 0.27275 0.28161 Alpha virt. eigenvalues -- 0.28511 0.30426 0.31393 0.32690 0.37483 Alpha virt. eigenvalues -- 0.38018 0.41142 0.42197 0.42955 0.44637 Alpha virt. eigenvalues -- 0.46467 0.46900 0.47792 0.48672 0.50061 Alpha virt. eigenvalues -- 0.50781 0.51522 0.52053 0.54691 0.55757 Alpha virt. eigenvalues -- 0.56815 0.57919 0.58996 0.59490 0.60768 Alpha virt. eigenvalues -- 0.61521 0.62450 0.62820 0.63734 0.63992 Alpha virt. eigenvalues -- 0.64268 0.65110 0.67334 0.68341 0.68976 Alpha virt. eigenvalues -- 0.69730 0.70453 0.71970 0.72771 0.73606 Alpha virt. eigenvalues -- 0.77082 0.80157 0.84154 0.86729 0.88216 Alpha virt. eigenvalues -- 0.89116 0.91206 0.93630 0.94685 0.95230 Alpha virt. eigenvalues -- 0.96525 0.99118 0.99532 1.04364 1.05421 Alpha virt. eigenvalues -- 1.07932 1.11228 1.13519 1.14262 1.15791 Alpha virt. eigenvalues -- 1.18103 1.19941 1.20564 1.21452 1.23220 Alpha virt. eigenvalues -- 1.24012 1.25628 1.27176 1.31169 1.32558 Alpha virt. eigenvalues -- 1.34259 1.35616 1.37392 1.38837 1.40976 Alpha virt. eigenvalues -- 1.41407 1.42661 1.47632 1.54729 1.61832 Alpha virt. eigenvalues -- 1.65761 1.68022 1.69665 1.72209 1.74027 Alpha virt. eigenvalues -- 1.79004 1.81397 1.82182 1.83207 1.84266 Alpha virt. eigenvalues -- 1.87965 1.91571 1.93511 1.99959 2.01016 Alpha virt. eigenvalues -- 2.07930 2.10304 2.12446 2.12907 2.14779 Alpha virt. eigenvalues -- 2.16978 2.18371 2.21013 2.25938 2.27253 Alpha virt. eigenvalues -- 2.28005 2.30607 2.32182 2.33778 2.35036 Alpha virt. eigenvalues -- 2.35974 2.37809 2.38874 2.43082 2.46336 Alpha virt. eigenvalues -- 2.47313 2.49176 2.51533 2.60525 2.64409 Alpha virt. eigenvalues -- 2.67454 2.68343 2.69882 2.72199 2.73542 Alpha virt. eigenvalues -- 2.76757 2.77553 2.79420 2.82953 2.83094 Alpha virt. eigenvalues -- 2.83736 2.86194 2.90579 2.91880 2.98957 Alpha virt. eigenvalues -- 3.01504 3.11656 3.16710 3.19844 3.20957 Alpha virt. eigenvalues -- 3.23499 3.27300 3.27814 3.29239 3.31603 Alpha virt. eigenvalues -- 3.34426 3.36277 3.37804 3.39140 3.43794 Alpha virt. eigenvalues -- 3.45214 3.47098 3.47756 3.49569 3.52303 Alpha virt. eigenvalues -- 3.52614 3.53784 3.54451 3.55561 3.57585 Alpha virt. eigenvalues -- 3.57948 3.58133 3.60158 3.62899 3.65990 Alpha virt. eigenvalues -- 3.68459 3.68903 3.70594 3.72325 3.80909 Alpha virt. eigenvalues -- 3.83605 3.87796 3.91618 4.00456 4.05851 Alpha virt. eigenvalues -- 4.13627 4.17298 4.19252 4.22308 4.24235 Alpha virt. eigenvalues -- 4.26494 4.32103 4.39635 4.44654 4.48396 Alpha virt. eigenvalues -- 4.52724 4.67563 4.73255 23.72157 23.85278 Alpha virt. eigenvalues -- 23.86937 23.91273 24.03816 24.12049 24.14482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818968 0.060880 0.053782 -0.040930 0.015279 -0.054449 2 C 0.060880 5.263449 0.099659 0.079116 0.001771 -0.052990 3 C 0.053782 0.099659 5.330732 0.043934 0.023416 -0.080356 4 C -0.040930 0.079116 0.043934 5.952301 0.023599 0.017878 5 C 0.015279 0.001771 0.023416 0.023599 5.319250 -0.545868 6 C -0.054449 -0.052990 -0.080356 0.017878 -0.545868 6.396117 7 C -0.021266 -0.005672 0.005188 -0.081250 0.187431 -0.095016 8 H -0.000223 0.000332 0.000214 0.004464 0.013412 -0.021632 9 H 0.004056 -0.002026 0.005325 0.000167 -0.024089 -0.021555 10 H -0.000586 0.001293 -0.004428 -0.015599 0.014710 -0.074172 11 H 0.006187 0.003049 0.001550 0.011732 -0.055188 0.415819 12 H -0.027379 -0.003161 0.000671 -0.018777 0.032471 0.357492 13 H -0.025094 0.016758 -0.026935 0.363010 -0.041108 0.060824 14 H 0.013637 0.003952 -0.019419 0.418413 -0.034024 -0.034621 15 H 0.032741 -0.050800 0.422919 -0.010718 -0.018067 -0.006578 16 H -0.026916 -0.042463 0.454408 -0.092743 0.036506 0.021062 17 H -0.085934 0.466135 -0.057503 -0.023554 0.035056 0.017233 18 H -0.011976 0.420571 -0.047371 0.028352 -0.016119 -0.002499 19 H 0.361562 -0.032328 0.012542 -0.035790 0.009179 0.018098 20 H 0.421140 -0.024773 0.008452 0.013433 -0.037829 -0.025693 7 8 9 10 11 12 1 C -0.021266 -0.000223 0.004056 -0.000586 0.006187 -0.027379 2 C -0.005672 0.000332 -0.002026 0.001293 0.003049 -0.003161 3 C 0.005188 0.000214 0.005325 -0.004428 0.001550 0.000671 4 C -0.081250 0.004464 0.000167 -0.015599 0.011732 -0.018777 5 C 0.187431 0.013412 -0.024089 0.014710 -0.055188 0.032471 6 C -0.095016 -0.021632 -0.021555 -0.074172 0.415819 0.357492 7 C 5.301886 0.383259 0.412408 0.451641 -0.045747 -0.013974 8 H 0.383259 0.526122 -0.023023 -0.022197 -0.004833 -0.004656 9 H 0.412408 -0.023023 0.530753 -0.029915 0.005462 -0.004860 10 H 0.451641 -0.022197 -0.029915 0.518882 -0.002884 0.005320 11 H -0.045747 -0.004833 0.005462 -0.002884 0.494899 -0.020159 12 H -0.013974 -0.004656 -0.004860 0.005320 -0.020159 0.476084 13 H -0.015144 -0.000048 0.000885 -0.000162 0.000252 -0.002659 14 H 0.006517 0.000124 -0.002539 0.001595 -0.000635 0.000678 15 H 0.000589 -0.000000 -0.000005 0.000003 0.000007 0.000028 16 H -0.001873 -0.000002 0.000007 0.000016 0.000041 -0.000025 17 H -0.000631 -0.000001 -0.000000 0.000003 -0.000007 0.000271 18 H 0.000275 -0.000001 0.000000 -0.000000 -0.000033 0.000002 19 H -0.003889 0.000002 -0.000027 0.000236 -0.001166 0.001443 20 H 0.002035 -0.000016 0.000024 -0.000011 0.001977 -0.000713 13 14 15 16 17 18 1 C -0.025094 0.013637 0.032741 -0.026916 -0.085934 -0.011976 2 C 0.016758 0.003952 -0.050800 -0.042463 0.466135 0.420571 3 C -0.026935 -0.019419 0.422919 0.454408 -0.057503 -0.047371 4 C 0.363010 0.418413 -0.010718 -0.092743 -0.023554 0.028352 5 C -0.041108 -0.034024 -0.018067 0.036506 0.035056 -0.016119 6 C 0.060824 -0.034621 -0.006578 0.021062 0.017233 -0.002499 7 C -0.015144 0.006517 0.000589 -0.001873 -0.000631 0.000275 8 H -0.000048 0.000124 -0.000000 -0.000002 -0.000001 -0.000001 9 H 0.000885 -0.002539 -0.000005 0.000007 -0.000000 0.000000 10 H -0.000162 0.001595 0.000003 0.000016 0.000003 -0.000000 11 H 0.000252 -0.000635 0.000007 0.000041 -0.000007 -0.000033 12 H -0.002659 0.000678 0.000028 -0.000025 0.000271 0.000002 13 H 0.463296 -0.019255 -0.009517 0.004941 0.001338 -0.000267 14 H -0.019255 0.482013 0.000722 -0.005915 -0.000248 -0.000116 15 H -0.009517 0.000722 0.543689 -0.034457 -0.008201 0.001159 16 H 0.004941 -0.005915 -0.034457 0.544448 0.005824 -0.008479 17 H 0.001338 -0.000248 -0.008201 0.005824 0.541920 -0.034451 18 H -0.000267 -0.000116 0.001159 -0.008479 -0.034451 0.542602 19 H 0.000483 -0.000784 -0.000230 0.001596 0.005031 -0.009154 20 H -0.000725 0.000030 -0.000140 -0.000266 -0.005039 0.000458 19 20 1 C 0.361562 0.421140 2 C -0.032328 -0.024773 3 C 0.012542 0.008452 4 C -0.035790 0.013433 5 C 0.009179 -0.037829 6 C 0.018098 -0.025693 7 C -0.003889 0.002035 8 H 0.000002 -0.000016 9 H -0.000027 0.000024 10 H 0.000236 -0.000011 11 H -0.001166 0.001977 12 H 0.001443 -0.000713 13 H 0.000483 -0.000725 14 H -0.000784 0.000030 15 H -0.000230 -0.000140 16 H 0.001596 -0.000266 17 H 0.005031 -0.005039 18 H -0.009154 0.000458 19 H 0.465879 -0.019457 20 H -0.019457 0.483634 Mulliken charges: 1 1 C -0.493479 2 C -0.202754 3 C -0.226779 4 C -0.637039 5 C 1.060212 6 C -0.289095 7 C -0.466765 8 H 0.148700 9 H 0.148952 10 H 0.156255 11 H 0.189679 12 H 0.221903 13 H 0.229127 14 H 0.189874 15 H 0.136856 16 H 0.144292 17 H 0.142760 18 H 0.137047 19 H 0.226774 20 H 0.183480 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083225 2 C 0.077053 3 C 0.054370 4 C -0.218038 5 C 1.060212 6 C 0.122486 7 C -0.012858 Electronic spatial extent (au): = 909.0106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8786 Y= -1.1189 Z= 0.2644 Tot= 1.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5831 YY= -35.8147 ZZ= -39.2430 XY= 0.8699 XZ= -0.8400 YZ= 0.7896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2972 YY= 0.0656 ZZ= -3.3628 XY= 0.8699 XZ= -0.8400 YZ= 0.7896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0209 YYY= -4.0703 ZZZ= 0.6456 XYY= -0.1544 XXY= -3.7623 XXZ= 0.3064 XZZ= 0.2273 YZZ= -0.8462 YYZ= 0.4866 XYZ= 1.7442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.3754 YYYY= -253.0408 ZZZZ= -79.7426 XXXY= 8.4963 XXXZ= -4.7896 YYYX= 2.0473 YYYZ= 1.7098 ZZZX= -2.2822 ZZZY= 1.9164 XXYY= -177.9309 XXZZ= -150.7514 YYZZ= -53.1915 XXYZ= 1.2916 YYXZ= 0.1971 ZZXY= 0.4608 N-N= 3.127433748434D+02 E-N=-1.249482359970D+03 KE= 2.730495025705D+02 B after Tr= 0.073768 -0.104745 -0.016164 Rot= 0.999713 0.008922 0.006211 -0.021367 Ang= 2.75 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,6,B11,5,A10,4,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,5,D14,0 H,2,B17,1,A16,5,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53884119 B2=1.53867373 B3=1.53935192 B4=1.46286711 B5=1.45724193 B6=1.52580791 B7=1.08946373 B8=1.09024578 B9=1.09101022 B10=1.09567989 B11=1.10869911 B12=1.10913576 B13=1.09184527 B14=1.08791809 B15=1.09194934 B16=1.0920091 B17=1.08792645 B18=1.11023002 B19=1.09090234 A1=102.88880121 A2=103.27287192 A3=106.40625144 A4=126.07240019 A5=118.48982348 A6=109.2863649 A7=111.83713243 A8=110.97738962 A9=108.88641275 A10=101.66603399 A11=110.50117075 A12=117.99429809 A13=113.28674689 A14=110.65400802 A15=109.44066192 A16=112.18474258 A17=109.36640812 A18=118.74326408 D1=33.39210412 D2=-26.10699296 D3=-174.48521117 D4=18.94781197 D5=-177.12923586 D6=-57.69051278 D7=63.83915614 D8=149.96437149 D9=-102.29666199 D10=84.53232814 D11=-155.3785277 D12=154.96768346 D13=-83.53894921 D14=88.48171128 D15=-151.49930471 D16=79.24732899 D17=-160.06861376 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) G eom=Connectivity\\C7H13(+1) 1-ethylcyclopentylium\\1,1\C,-0.0721138104 ,0.2439142601,0.0895142431\C,-0.0044206505,0.1164684432,1.6215740994\C ,1.4959197917,-0.1045905879,1.8816285445\C,2.1723435642,0.7246783335,0 .7751167822\C,1.214308818,0.8015816867,-0.3277138878\C,1.4589559353,1. 3922974153,-1.6372011041\C,2.9031457645,1.5941532443,-2.0862665242\H,2 .9123591048,2.0886478166,-3.0569989593\H,3.4619452401,2.2168021325,-1. 3872047394\H,3.4173203352,0.6374881637,-2.1898026691\H,0.8474210409,0. 8703501043,-2.3815870985\H,0.9418417224,2.3684740175,-1.542936364\H,2. 267111161,1.7847914465,1.0871447077\H,3.1797111164,0.4401140535,0.4646 979053\H,1.810102122,0.2043238957,2.8763280396\H,1.7575510676,-1.15728 90368,1.7562155813\H,-0.3443958814,1.0478840784,2.0791389937\H,-0.6297 181187,-0.6919006828,1.9945705991\H,-0.0310190076,-0.7676249892,-0.366 2381583\H,-0.9424309748,0.7250759687,-0.3589267775\\Version=ES64L-G16R evC.01\State=1-A\HF=-274.4525085\RMSD=5.349e-09\RMSF=2.858e-05\Dipole= -0.256562,0.2210835,-0.4575632\Quadrupole=-0.3260165,-1.4523903,1.7784 068,1.2647005,-0.09703,-1.7279978\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 2 hours 6 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 37.8 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 14:50:14 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-13362/557321/Gau-4767.chk" ------------------------------- C7H13(+1) 1-ethylcyclopentylium ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0721138104,0.2439142601,0.0895142431 C,0,-0.0044206505,0.1164684432,1.6215740994 C,0,1.4959197917,-0.1045905879,1.8816285445 C,0,2.1723435642,0.7246783335,0.7751167822 C,0,1.214308818,0.8015816867,-0.3277138878 C,0,1.4589559353,1.3922974153,-1.6372011041 C,0,2.9031457645,1.5941532443,-2.0862665242 H,0,2.9123591048,2.0886478166,-3.0569989593 H,0,3.4619452401,2.2168021325,-1.3872047394 H,0,3.4173203352,0.6374881637,-2.1898026691 H,0,0.8474210409,0.8703501043,-2.3815870985 H,0,0.9418417224,2.3684740175,-1.542936364 H,0,2.267111161,1.7847914465,1.0871447077 H,0,3.1797111164,0.4401140535,0.4646979053 H,0,1.810102122,0.2043238957,2.8763280396 H,0,1.7575510676,-1.1572890368,1.7562155813 H,0,-0.3443958814,1.0478840784,2.0791389937 H,0,-0.6297181187,-0.6919006828,1.9945705991 H,0,-0.0310190076,-0.7676249892,-0.3662381583 H,0,-0.9424309748,0.7250759687,-0.3589267775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4629 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1102 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5387 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.092 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5394 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4629 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1091 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4572 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5258 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.072 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.3664 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 118.7433 calculate D2E/DX2 analytically ! ! A4 A(5,1,19) 101.4024 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 114.5941 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 105.227 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.8888 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.4407 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 112.1847 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 110.8116 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 113.3124 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 108.1294 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.2729 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 113.2867 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.654 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 112.17 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.3602 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 108.0327 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 106.4063 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 110.5012 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 117.9943 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 102.5796 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 113.8033 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 104.4928 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 109.929 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 123.9496 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 126.0724 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 118.4898 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 108.8864 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 101.666 calculate D2E/DX2 analytically ! ! A31 A(7,6,11) 113.0383 calculate D2E/DX2 analytically ! ! A32 A(7,6,12) 110.4878 calculate D2E/DX2 analytically ! ! A33 A(11,6,12) 102.5252 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 109.2864 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 111.8371 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 110.9774 calculate D2E/DX2 analytically ! ! A37 A(8,7,9) 107.9245 calculate D2E/DX2 analytically ! ! A38 A(8,7,10) 108.0264 calculate D2E/DX2 analytically ! ! A39 A(9,7,10) 108.6677 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -29.3762 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,17) 88.4817 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,18) -151.4993 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 79.2473 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -162.8948 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -42.8758 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -160.0686 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -42.2107 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 77.8083 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 13.5874 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -163.9993 calculate D2E/DX2 analytically ! ! D12 D(19,1,5,4) -100.6268 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,6) 81.7864 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,4) 146.6068 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,6) -30.9799 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 33.3921 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) 154.9677 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -83.5389 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,4) -83.4954 calculate D2E/DX2 analytically ! ! D20 D(17,2,3,15) 38.0802 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,16) 159.5735 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) 154.7508 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,15) -83.6736 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,16) 37.8198 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -26.107 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) 84.5323 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,14) -155.3785 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,5) -148.4327 calculate D2E/DX2 analytically ! ! D29 D(15,3,4,13) -37.7933 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,14) 82.2958 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 91.7335 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,13) -157.6272 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,14) -37.5381 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,1) 7.9915 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -174.4852 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,1) -108.098 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,6) 69.4252 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,1) 139.6493 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,6) -42.8274 calculate D2E/DX2 analytically ! ! D40 D(1,5,6,7) -163.8594 calculate D2E/DX2 analytically ! ! D41 D(1,5,6,11) -32.8428 calculate D2E/DX2 analytically ! ! D42 D(1,5,6,12) 74.8962 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 18.9478 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,11) 149.9644 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -102.2967 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -177.1292 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,9) -57.6905 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,10) 63.8392 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) 53.7458 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,9) 173.1845 calculate D2E/DX2 analytically ! ! D51 D(11,6,7,10) -65.2858 calculate D2E/DX2 analytically ! ! D52 D(12,6,7,8) -60.4889 calculate D2E/DX2 analytically ! ! D53 D(12,6,7,9) 58.9498 calculate D2E/DX2 analytically ! ! D54 D(12,6,7,10) -179.5205 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 -0.072114 0.243914 0.089514 2 6 0 -0.004421 0.116468 1.621574 3 6 0 1.495920 -0.104591 1.881629 4 6 0 2.172344 0.724678 0.775117 5 6 0 1.214309 0.801582 -0.327714 6 6 0 1.458956 1.392297 -1.637201 7 6 0 2.903146 1.594153 -2.086267 8 1 0 2.912359 2.088648 -3.056999 9 1 0 3.461945 2.216802 -1.387205 10 1 0 3.417320 0.637488 -2.189803 11 1 0 0.847421 0.870350 -2.381587 12 1 0 0.941842 2.368474 -1.542936 13 1 0 2.267111 1.784791 1.087145 14 1 0 3.179711 0.440114 0.464698 15 1 0 1.810102 0.204324 2.876328 16 1 0 1.757551 -1.157289 1.756216 17 1 0 -0.344396 1.047884 2.079139 18 1 0 -0.629718 -0.691901 1.994571 19 1 0 -0.031019 -0.767625 -0.366238 20 1 0 -0.942431 0.725076 -0.358927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538841 0.000000 3 C 2.406628 1.538674 0.000000 4 C 2.395574 2.413444 1.539352 0.000000 5 C 1.462859 2.398834 2.404506 1.462867 0.000000 6 C 2.577694 3.793261 3.824160 2.602675 1.457242 7 C 3.925473 4.938175 4.539847 3.078567 2.563756 8 H 4.712819 5.855437 5.586290 4.134386 3.462501 9 H 4.308429 5.047756 4.465355 2.926626 2.859587 10 H 4.186447 5.148433 4.562786 3.216880 2.889215 11 H 2.710038 4.161643 4.421093 3.426575 2.087518 12 H 2.864743 3.997633 4.260363 3.096703 2.001538 13 H 2.973473 2.868584 2.189910 1.109136 2.019138 14 H 3.279272 3.403205 2.267057 1.091845 2.149740 15 H 3.363129 2.207854 1.087918 2.194784 3.313242 16 H 2.844106 2.178332 1.091949 2.162501 2.911194 17 H 2.163125 1.092009 2.180360 2.852878 2.878049 18 H 2.194519 1.087926 2.208172 3.368280 3.320230 19 H 1.110230 2.175713 2.797152 2.895594 2.003680 20 H 1.090902 2.274346 3.413794 3.314796 2.158322 6 7 8 9 10 6 C 0.000000 7 C 1.525808 0.000000 8 H 2.147815 1.089464 0.000000 9 H 2.180429 1.090246 1.762578 0.000000 10 H 2.170322 1.091010 1.764335 1.772114 0.000000 11 H 1.095680 2.199343 2.490863 3.104427 2.587545 12 H 1.108699 2.177497 2.500725 2.529462 3.089133 13 H 2.868663 3.242132 4.205068 2.781486 3.657550 14 H 2.878477 2.813488 3.897626 2.581825 2.672412 15 H 4.680441 5.268179 6.322184 4.995635 5.332585 16 H 4.254977 4.862869 5.919183 4.916355 4.641887 17 H 4.145103 5.309947 6.170053 5.279218 5.704629 18 H 4.679338 5.861775 6.767283 6.052988 5.971162 19 H 2.915585 4.140751 4.905299 4.706376 4.146176 20 H 2.801041 4.304353 4.898809 4.762471 4.729398 11 12 13 14 15 11 H 0.000000 12 H 1.719484 0.000000 13 H 3.857956 3.002391 0.000000 14 H 3.704864 3.571726 1.740240 0.000000 15 H 5.386652 4.996731 2.430620 2.783413 0.000000 16 H 4.696921 4.897019 3.059926 2.498450 1.763917 17 H 4.620609 4.064209 2.889127 3.923663 2.447236 18 H 4.875790 4.934536 3.917786 4.258370 2.744711 19 H 2.741578 3.488007 3.729417 3.529572 3.853394 20 H 2.704779 2.766427 3.676313 4.213267 4.279544 16 17 18 19 20 16 H 0.000000 17 H 3.063535 0.000000 18 H 2.443860 1.765053 0.000000 19 H 2.802790 3.061723 2.436718 0.000000 20 H 3.912420 2.531011 2.764880 1.748966 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836635 -1.214613 -0.167377 2 6 0 2.119207 -0.441898 0.187520 3 6 0 1.760770 1.007444 -0.184565 4 6 0 0.255749 1.090641 0.127837 5 6 0 -0.266812 -0.270512 0.008789 6 6 0 -1.666674 -0.663697 0.105460 7 6 0 -2.737950 0.405633 -0.086869 8 1 0 -3.721041 -0.038285 0.066103 9 1 0 -2.625439 1.224810 0.623713 10 1 0 -2.705408 0.813652 -1.098188 11 1 0 -1.829692 -1.550747 -0.516699 12 1 0 -1.712571 -1.078651 1.132553 13 1 0 0.093832 1.318545 1.201161 14 1 0 -0.337238 1.838296 -0.402732 15 1 0 2.336095 1.747933 0.367017 16 1 0 1.919338 1.181831 -1.250773 17 1 0 2.312599 -0.531004 1.258568 18 1 0 2.988168 -0.821062 -0.346076 19 1 0 0.803317 -1.389156 -1.263294 20 1 0 0.672494 -2.194150 0.283881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6586407 1.7112140 1.3974282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7433748434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.836635 -1.214613 -0.167377 2 C 2 1.9255 1.100 2.119207 -0.441898 0.187520 3 C 3 1.9255 1.100 1.760770 1.007444 -0.184565 4 C 4 1.9255 1.100 0.255749 1.090641 0.127837 5 C 5 1.9255 1.100 -0.266812 -0.270512 0.008789 6 C 6 1.9255 1.100 -1.666674 -0.663697 0.105460 7 C 7 1.9255 1.100 -2.737950 0.405633 -0.086869 8 H 8 1.4430 1.100 -3.721041 -0.038285 0.066103 9 H 9 1.4430 1.100 -2.625439 1.224810 0.623713 10 H 10 1.4430 1.100 -2.705408 0.813652 -1.098188 11 H 11 1.4430 1.100 -1.829692 -1.550747 -0.516699 12 H 12 1.4430 1.100 -1.712571 -1.078651 1.132553 13 H 13 1.4430 1.100 0.093832 1.318545 1.201161 14 H 14 1.4430 1.100 -0.337238 1.838296 -0.402732 15 H 15 1.4430 1.100 2.336095 1.747933 0.367017 16 H 16 1.4430 1.100 1.919338 1.181831 -1.250773 17 H 17 1.4430 1.100 2.312599 -0.531004 1.258568 18 H 18 1.4430 1.100 2.988168 -0.821062 -0.346076 19 H 19 1.4430 1.100 0.803317 -1.389156 -1.263294 20 H 20 1.4430 1.100 0.672494 -2.194150 0.283881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.09D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557321/Gau-4767.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= 6151872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1413. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1384 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1413. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1138 447. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.452508549 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83607821D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 5.84D+01 3.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 2.34D+00 3.42D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 2.94D-02 3.03D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 4.19D-05 7.14D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 5.92D-08 3.11D-05. 28 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 6.74D-11 8.92D-07. 5 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 6.64D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 333 with 63 vectors. Isotropic polarizability for W= 0.000000 98.66 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31335 -10.22338 -10.22007 -10.21951 -10.19418 Alpha occ. eigenvalues -- -10.19377 -10.18369 -0.92107 -0.82683 -0.77168 Alpha occ. eigenvalues -- -0.74181 -0.67208 -0.62139 -0.57452 -0.53336 Alpha occ. eigenvalues -- -0.52228 -0.48954 -0.45800 -0.45220 -0.43259 Alpha occ. eigenvalues -- -0.42469 -0.39679 -0.38785 -0.38301 -0.37890 Alpha occ. eigenvalues -- -0.37504 -0.35745 Alpha virt. eigenvalues -- -0.14218 -0.00450 0.01395 0.01887 0.02310 Alpha virt. eigenvalues -- 0.03596 0.04000 0.04232 0.05023 0.05821 Alpha virt. eigenvalues -- 0.06932 0.07546 0.08641 0.08839 0.09147 Alpha virt. eigenvalues -- 0.09920 0.10839 0.10912 0.11623 0.12025 Alpha virt. eigenvalues -- 0.12613 0.13028 0.13631 0.14684 0.15273 Alpha virt. eigenvalues -- 0.15727 0.17341 0.17914 0.18045 0.18495 Alpha virt. eigenvalues -- 0.19133 0.19437 0.20467 0.21376 0.21648 Alpha virt. eigenvalues -- 0.22247 0.23055 0.23271 0.24215 0.25138 Alpha virt. eigenvalues -- 0.25714 0.25923 0.26397 0.27275 0.28161 Alpha virt. eigenvalues -- 0.28511 0.30426 0.31393 0.32690 0.37483 Alpha virt. eigenvalues -- 0.38018 0.41142 0.42197 0.42955 0.44637 Alpha virt. eigenvalues -- 0.46467 0.46900 0.47792 0.48672 0.50061 Alpha virt. eigenvalues -- 0.50781 0.51522 0.52053 0.54691 0.55757 Alpha virt. eigenvalues -- 0.56815 0.57919 0.58996 0.59490 0.60768 Alpha virt. eigenvalues -- 0.61521 0.62450 0.62820 0.63734 0.63992 Alpha virt. eigenvalues -- 0.64268 0.65110 0.67334 0.68341 0.68976 Alpha virt. eigenvalues -- 0.69730 0.70453 0.71970 0.72771 0.73606 Alpha virt. eigenvalues -- 0.77082 0.80157 0.84154 0.86729 0.88216 Alpha virt. eigenvalues -- 0.89116 0.91206 0.93630 0.94685 0.95230 Alpha virt. eigenvalues -- 0.96525 0.99118 0.99532 1.04364 1.05421 Alpha virt. eigenvalues -- 1.07932 1.11228 1.13519 1.14262 1.15791 Alpha virt. eigenvalues -- 1.18103 1.19941 1.20564 1.21452 1.23220 Alpha virt. eigenvalues -- 1.24012 1.25628 1.27176 1.31169 1.32558 Alpha virt. eigenvalues -- 1.34259 1.35616 1.37392 1.38837 1.40976 Alpha virt. eigenvalues -- 1.41407 1.42661 1.47632 1.54729 1.61832 Alpha virt. eigenvalues -- 1.65761 1.68022 1.69665 1.72209 1.74027 Alpha virt. eigenvalues -- 1.79004 1.81397 1.82182 1.83207 1.84266 Alpha virt. eigenvalues -- 1.87965 1.91571 1.93511 1.99959 2.01016 Alpha virt. eigenvalues -- 2.07930 2.10304 2.12446 2.12907 2.14779 Alpha virt. eigenvalues -- 2.16978 2.18371 2.21013 2.25938 2.27253 Alpha virt. eigenvalues -- 2.28005 2.30607 2.32182 2.33778 2.35036 Alpha virt. eigenvalues -- 2.35974 2.37809 2.38874 2.43082 2.46336 Alpha virt. eigenvalues -- 2.47313 2.49176 2.51533 2.60525 2.64409 Alpha virt. eigenvalues -- 2.67454 2.68343 2.69882 2.72199 2.73542 Alpha virt. eigenvalues -- 2.76757 2.77553 2.79420 2.82953 2.83094 Alpha virt. eigenvalues -- 2.83736 2.86194 2.90579 2.91880 2.98957 Alpha virt. eigenvalues -- 3.01504 3.11656 3.16710 3.19844 3.20957 Alpha virt. eigenvalues -- 3.23499 3.27300 3.27814 3.29239 3.31603 Alpha virt. eigenvalues -- 3.34426 3.36277 3.37804 3.39140 3.43794 Alpha virt. eigenvalues -- 3.45214 3.47098 3.47756 3.49569 3.52303 Alpha virt. eigenvalues -- 3.52614 3.53784 3.54451 3.55561 3.57585 Alpha virt. eigenvalues -- 3.57948 3.58133 3.60158 3.62899 3.65990 Alpha virt. eigenvalues -- 3.68459 3.68903 3.70594 3.72325 3.80909 Alpha virt. eigenvalues -- 3.83605 3.87796 3.91618 4.00456 4.05851 Alpha virt. eigenvalues -- 4.13627 4.17298 4.19252 4.22308 4.24235 Alpha virt. eigenvalues -- 4.26494 4.32103 4.39635 4.44654 4.48396 Alpha virt. eigenvalues -- 4.52724 4.67563 4.73255 23.72157 23.85278 Alpha virt. eigenvalues -- 23.86937 23.91273 24.03816 24.12049 24.14482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818968 0.060880 0.053782 -0.040930 0.015278 -0.054449 2 C 0.060880 5.263450 0.099659 0.079116 0.001771 -0.052990 3 C 0.053782 0.099659 5.330732 0.043934 0.023416 -0.080356 4 C -0.040930 0.079116 0.043934 5.952300 0.023599 0.017878 5 C 0.015278 0.001771 0.023416 0.023599 5.319249 -0.545868 6 C -0.054449 -0.052990 -0.080356 0.017878 -0.545868 6.396118 7 C -0.021266 -0.005672 0.005188 -0.081250 0.187431 -0.095016 8 H -0.000223 0.000332 0.000214 0.004464 0.013412 -0.021632 9 H 0.004056 -0.002026 0.005325 0.000167 -0.024089 -0.021555 10 H -0.000586 0.001293 -0.004428 -0.015599 0.014710 -0.074172 11 H 0.006187 0.003049 0.001550 0.011732 -0.055188 0.415819 12 H -0.027379 -0.003161 0.000671 -0.018777 0.032471 0.357492 13 H -0.025094 0.016758 -0.026935 0.363010 -0.041108 0.060824 14 H 0.013637 0.003952 -0.019419 0.418413 -0.034024 -0.034621 15 H 0.032741 -0.050800 0.422919 -0.010718 -0.018067 -0.006578 16 H -0.026916 -0.042463 0.454408 -0.092743 0.036506 0.021062 17 H -0.085934 0.466135 -0.057503 -0.023554 0.035056 0.017233 18 H -0.011976 0.420571 -0.047371 0.028352 -0.016119 -0.002499 19 H 0.361562 -0.032328 0.012542 -0.035790 0.009179 0.018098 20 H 0.421140 -0.024773 0.008452 0.013433 -0.037829 -0.025693 7 8 9 10 11 12 1 C -0.021266 -0.000223 0.004056 -0.000586 0.006187 -0.027379 2 C -0.005672 0.000332 -0.002026 0.001293 0.003049 -0.003161 3 C 0.005188 0.000214 0.005325 -0.004428 0.001550 0.000671 4 C -0.081250 0.004464 0.000167 -0.015599 0.011732 -0.018777 5 C 0.187431 0.013412 -0.024089 0.014710 -0.055188 0.032471 6 C -0.095016 -0.021632 -0.021555 -0.074172 0.415819 0.357492 7 C 5.301886 0.383259 0.412408 0.451641 -0.045747 -0.013974 8 H 0.383259 0.526122 -0.023023 -0.022197 -0.004833 -0.004656 9 H 0.412408 -0.023023 0.530753 -0.029915 0.005462 -0.004860 10 H 0.451641 -0.022197 -0.029915 0.518882 -0.002884 0.005320 11 H -0.045747 -0.004833 0.005462 -0.002884 0.494899 -0.020159 12 H -0.013974 -0.004656 -0.004860 0.005320 -0.020159 0.476084 13 H -0.015144 -0.000048 0.000885 -0.000162 0.000252 -0.002659 14 H 0.006517 0.000124 -0.002539 0.001595 -0.000635 0.000678 15 H 0.000589 -0.000000 -0.000005 0.000003 0.000007 0.000028 16 H -0.001873 -0.000002 0.000007 0.000016 0.000041 -0.000025 17 H -0.000631 -0.000001 -0.000000 0.000003 -0.000007 0.000271 18 H 0.000275 -0.000001 0.000000 -0.000000 -0.000033 0.000002 19 H -0.003889 0.000002 -0.000027 0.000236 -0.001166 0.001443 20 H 0.002035 -0.000016 0.000024 -0.000011 0.001977 -0.000713 13 14 15 16 17 18 1 C -0.025094 0.013637 0.032741 -0.026916 -0.085934 -0.011976 2 C 0.016758 0.003952 -0.050800 -0.042463 0.466135 0.420571 3 C -0.026935 -0.019419 0.422919 0.454408 -0.057503 -0.047371 4 C 0.363010 0.418413 -0.010718 -0.092743 -0.023554 0.028352 5 C -0.041108 -0.034024 -0.018067 0.036506 0.035056 -0.016119 6 C 0.060824 -0.034621 -0.006578 0.021062 0.017233 -0.002499 7 C -0.015144 0.006517 0.000589 -0.001873 -0.000631 0.000275 8 H -0.000048 0.000124 -0.000000 -0.000002 -0.000001 -0.000001 9 H 0.000885 -0.002539 -0.000005 0.000007 -0.000000 0.000000 10 H -0.000162 0.001595 0.000003 0.000016 0.000003 -0.000000 11 H 0.000252 -0.000635 0.000007 0.000041 -0.000007 -0.000033 12 H -0.002659 0.000678 0.000028 -0.000025 0.000271 0.000002 13 H 0.463296 -0.019255 -0.009517 0.004941 0.001338 -0.000267 14 H -0.019255 0.482013 0.000722 -0.005915 -0.000248 -0.000116 15 H -0.009517 0.000722 0.543689 -0.034457 -0.008201 0.001159 16 H 0.004941 -0.005915 -0.034457 0.544448 0.005824 -0.008479 17 H 0.001338 -0.000248 -0.008201 0.005824 0.541920 -0.034451 18 H -0.000267 -0.000116 0.001159 -0.008479 -0.034451 0.542602 19 H 0.000483 -0.000784 -0.000230 0.001596 0.005031 -0.009154 20 H -0.000725 0.000030 -0.000140 -0.000266 -0.005039 0.000458 19 20 1 C 0.361562 0.421140 2 C -0.032328 -0.024773 3 C 0.012542 0.008452 4 C -0.035790 0.013433 5 C 0.009179 -0.037829 6 C 0.018098 -0.025693 7 C -0.003889 0.002035 8 H 0.000002 -0.000016 9 H -0.000027 0.000024 10 H 0.000236 -0.000011 11 H -0.001166 0.001977 12 H 0.001443 -0.000713 13 H 0.000483 -0.000725 14 H -0.000784 0.000030 15 H -0.000230 -0.000140 16 H 0.001596 -0.000266 17 H 0.005031 -0.005039 18 H -0.009154 0.000458 19 H 0.465879 -0.019457 20 H -0.019457 0.483634 Mulliken charges: 1 1 C -0.493480 2 C -0.202754 3 C -0.226779 4 C -0.637038 5 C 1.060213 6 C -0.289096 7 C -0.466765 8 H 0.148700 9 H 0.148952 10 H 0.156255 11 H 0.189679 12 H 0.221903 13 H 0.229127 14 H 0.189874 15 H 0.136856 16 H 0.144292 17 H 0.142760 18 H 0.137047 19 H 0.226774 20 H 0.183480 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083226 2 C 0.077053 3 C 0.054370 4 C -0.218038 5 C 1.060213 6 C 0.122486 7 C -0.012858 APT charges: 1 1 C -0.262587 2 C 0.127857 3 C 0.126936 4 C -0.255612 5 C 0.914231 6 C -0.221037 7 C 0.070361 8 H 0.006241 9 H 0.008132 10 H -0.001482 11 H 0.060706 12 H 0.094167 13 H 0.116395 14 H 0.085539 15 H -0.002261 16 H -0.020345 17 H -0.021105 18 H -0.002525 19 H 0.100640 20 H 0.075751 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086196 2 C 0.104227 3 C 0.104330 4 C -0.053678 5 C 0.914231 6 C -0.066165 7 C 0.083252 Electronic spatial extent (au): = 909.0106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8786 Y= -1.1189 Z= 0.2644 Tot= 1.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5831 YY= -35.8147 ZZ= -39.2430 XY= 0.8699 XZ= -0.8400 YZ= 0.7896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2972 YY= 0.0656 ZZ= -3.3628 XY= 0.8699 XZ= -0.8400 YZ= 0.7896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0209 YYY= -4.0703 ZZZ= 0.6456 XYY= -0.1544 XXY= -3.7623 XXZ= 0.3064 XZZ= 0.2273 YZZ= -0.8462 YYZ= 0.4866 XYZ= 1.7442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.3754 YYYY= -253.0408 ZZZZ= -79.7426 XXXY= 8.4963 XXXZ= -4.7896 YYYX= 2.0473 YYYZ= 1.7098 ZZZX= -2.2822 ZZZY= 1.9163 XXYY= -177.9309 XXZZ= -150.7514 YYZZ= -53.1915 XXYZ= 1.2916 YYXZ= 0.1971 ZZXY= 0.4608 N-N= 3.127433748434D+02 E-N=-1.249482361574D+03 KE= 2.730495033895D+02 Exact polarizability: 112.755 0.689 101.032 -1.863 1.754 82.205 Approx polarizability: 112.840 1.166 111.600 -2.858 3.101 97.662 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 --- -10.8708 -0.0007 -0.0003 -0.0003 19.2827 22.0576 Low frequencies --- 95.7450 133.7646 214.6721 Diagonal vibrational polarizability: 9.4430709 9.6248308 15.4691922 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 -- 95.1605 133.4436 214.6574 Red. masses -- 1.9644 1.7166 2.3792 Frc consts -- 0.0105 0.0180 0.0646 IR Inten -- 3.4757 2.1935 1.3275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.01 -0.02 0.11 0.05 -0.04 -0.04 2 6 -0.01 0.02 0.11 0.03 0.04 -0.07 -0.00 0.04 -0.02 3 6 0.00 -0.01 -0.02 -0.06 0.01 -0.10 -0.09 0.05 0.07 4 6 -0.02 -0.01 -0.12 -0.01 -0.03 0.11 -0.12 -0.08 -0.08 5 6 0.00 -0.01 -0.07 -0.00 -0.03 0.08 -0.00 -0.12 0.00 6 6 -0.00 -0.01 -0.13 -0.02 -0.01 -0.06 -0.01 -0.05 0.09 7 6 -0.00 0.04 0.18 0.04 0.05 -0.05 0.18 0.14 -0.00 8 1 0.00 0.01 0.12 0.00 0.05 -0.35 0.07 0.31 -0.17 9 1 0.04 -0.13 0.37 -0.08 -0.11 0.16 0.22 0.08 0.05 10 1 -0.06 0.29 0.28 0.26 0.28 0.05 0.40 0.19 0.02 11 1 -0.01 0.16 -0.40 0.02 0.09 -0.22 -0.13 -0.07 0.16 12 1 -0.01 -0.35 -0.27 -0.16 -0.18 -0.14 -0.05 0.07 0.13 13 1 -0.07 0.04 -0.14 0.16 -0.19 0.18 -0.29 0.09 -0.14 14 1 -0.00 -0.04 -0.18 -0.09 0.03 0.30 -0.13 -0.21 -0.27 15 1 -0.04 0.04 -0.04 -0.00 0.05 -0.22 -0.20 0.04 0.20 16 1 0.07 -0.09 -0.03 -0.22 -0.04 -0.13 0.01 0.16 0.11 17 1 -0.11 0.10 0.14 0.16 0.10 -0.09 0.02 -0.01 -0.03 18 1 0.04 -0.01 0.22 -0.02 0.04 -0.15 0.02 0.14 -0.05 19 1 0.13 -0.06 0.05 -0.06 -0.17 0.14 0.03 0.01 -0.05 20 1 0.01 0.01 0.08 0.06 0.03 0.24 0.13 -0.08 -0.09 4 5 6 A A A Frequencies -- 231.9292 242.1284 370.6731 Red. masses -- 1.2023 1.5471 1.5174 Frc consts -- 0.0381 0.0534 0.1228 IR Inten -- 0.6865 1.5112 8.6355 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.01 0.03 -0.11 -0.04 0.05 0.01 2 6 0.00 0.03 0.02 -0.05 0.03 0.12 -0.01 -0.03 -0.01 3 6 -0.04 0.01 -0.02 -0.03 -0.04 -0.10 0.00 -0.03 -0.02 4 6 -0.02 -0.04 0.05 0.01 -0.01 0.05 -0.00 0.05 0.01 5 6 -0.00 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.17 6 6 -0.01 -0.01 -0.06 0.01 -0.01 0.05 0.00 -0.06 -0.01 7 6 0.04 0.05 0.00 0.04 0.01 -0.01 0.06 -0.02 -0.02 8 1 0.04 0.22 0.53 0.02 0.00 -0.18 0.03 0.07 0.09 9 1 0.40 0.27 -0.31 -0.05 -0.05 0.07 0.17 0.04 -0.10 10 1 -0.30 -0.29 -0.14 0.18 0.08 0.03 0.03 -0.12 -0.06 11 1 -0.05 0.01 -0.07 -0.01 -0.05 0.12 0.15 0.11 -0.29 12 1 -0.01 -0.03 -0.06 0.04 0.08 0.09 -0.19 -0.35 -0.15 13 1 0.05 -0.16 0.09 0.16 -0.12 0.09 -0.06 0.41 -0.09 14 1 -0.05 0.02 0.17 -0.04 0.05 0.19 0.02 -0.12 -0.27 15 1 -0.03 0.05 -0.09 0.03 0.06 -0.30 0.05 -0.03 -0.08 16 1 -0.11 -0.04 -0.04 -0.14 -0.25 -0.15 -0.03 -0.08 -0.03 17 1 -0.02 0.07 0.03 -0.32 0.14 0.18 0.03 -0.05 -0.02 18 1 0.03 0.04 0.05 0.07 -0.03 0.37 -0.05 -0.06 -0.05 19 1 0.06 -0.05 0.01 0.11 0.30 -0.16 -0.16 0.41 -0.06 20 1 0.04 -0.01 0.03 0.01 -0.08 -0.34 -0.01 -0.08 -0.29 7 8 9 A A A Frequencies -- 430.2895 514.5980 583.9491 Red. masses -- 2.7291 1.7220 1.6455 Frc consts -- 0.2977 0.2687 0.3306 IR Inten -- 1.5494 27.7363 2.6311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.01 0.05 -0.06 -0.06 -0.00 0.09 0.10 2 6 -0.15 -0.04 -0.02 -0.00 -0.03 0.00 0.10 -0.04 0.03 3 6 -0.04 0.01 0.01 -0.09 -0.04 0.01 -0.04 -0.07 0.02 4 6 -0.02 0.12 0.02 -0.04 0.03 0.12 -0.05 0.03 -0.01 5 6 -0.01 0.11 -0.09 0.06 -0.01 0.02 -0.04 0.02 -0.08 6 6 0.12 -0.09 -0.02 0.09 0.09 -0.08 -0.02 -0.04 -0.08 7 6 0.21 -0.08 0.02 -0.02 0.01 0.01 0.02 -0.01 0.01 8 1 0.16 0.05 0.01 0.06 -0.15 0.04 -0.01 0.06 0.04 9 1 0.32 -0.11 0.04 -0.10 -0.02 0.06 0.14 -0.11 0.11 10 1 0.28 -0.05 0.03 -0.14 0.08 0.03 -0.01 0.13 0.07 11 1 0.17 -0.13 0.03 0.02 -0.03 0.12 -0.11 -0.23 0.23 12 1 0.25 -0.02 0.02 0.19 0.26 0.01 0.18 0.31 0.09 13 1 0.01 -0.00 0.05 -0.24 0.51 -0.04 -0.06 -0.07 0.01 14 1 0.02 0.20 0.11 -0.02 -0.25 -0.33 0.06 0.11 -0.00 15 1 0.04 -0.07 0.03 0.04 0.01 -0.20 -0.02 0.04 -0.15 16 1 -0.03 0.02 0.01 -0.28 -0.18 -0.04 -0.12 -0.23 -0.02 17 1 -0.19 -0.04 -0.01 -0.02 -0.04 0.00 0.41 -0.14 -0.04 18 1 -0.14 -0.08 0.03 0.05 0.07 0.01 -0.09 -0.01 -0.29 19 1 -0.13 -0.36 0.08 0.07 -0.26 -0.01 0.06 0.41 0.03 20 1 -0.31 0.18 0.32 -0.01 0.02 0.10 -0.06 -0.04 -0.22 10 11 12 A A A Frequencies -- 638.2509 676.5184 835.9354 Red. masses -- 2.1815 1.6723 2.1768 Frc consts -- 0.5236 0.4509 0.8962 IR Inten -- 3.8586 8.9532 36.5523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.06 0.05 0.04 -0.08 -0.12 -0.06 0.07 2 6 -0.04 -0.05 0.01 0.09 -0.03 0.04 -0.06 0.10 0.01 3 6 -0.12 -0.02 0.01 -0.04 -0.07 0.05 0.04 0.10 0.02 4 6 -0.07 -0.04 -0.10 -0.03 0.04 -0.00 0.14 -0.07 0.08 5 6 0.08 0.02 0.01 -0.02 0.06 -0.08 0.00 -0.07 -0.13 6 6 0.16 0.17 0.03 -0.04 -0.01 0.13 -0.01 0.02 0.03 7 6 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 8 1 0.17 -0.30 0.01 -0.06 0.06 -0.12 0.02 -0.07 -0.11 9 1 -0.24 0.09 -0.07 -0.10 0.14 -0.15 -0.13 0.11 -0.10 10 1 -0.08 -0.11 -0.05 0.18 -0.19 -0.07 0.14 -0.18 -0.04 11 1 0.21 0.28 -0.15 0.02 0.23 -0.24 -0.17 0.13 -0.09 12 1 0.09 -0.10 -0.09 -0.10 -0.41 -0.06 0.17 -0.15 -0.04 13 1 -0.01 -0.42 0.02 -0.20 -0.05 0.00 -0.24 0.08 -0.03 14 1 -0.17 0.06 0.19 0.07 0.12 -0.00 0.27 -0.19 -0.24 15 1 -0.19 -0.01 0.07 0.03 0.08 -0.22 0.17 0.18 -0.22 16 1 -0.03 0.01 0.03 -0.18 -0.31 -0.01 -0.23 -0.04 -0.05 17 1 0.11 -0.08 -0.02 0.17 -0.18 0.01 0.19 0.08 -0.04 18 1 -0.10 0.02 -0.13 0.05 0.09 -0.11 -0.21 0.04 -0.19 19 1 -0.05 0.32 -0.01 0.22 -0.26 -0.01 0.08 0.17 0.01 20 1 -0.04 -0.16 -0.21 -0.07 0.16 0.16 -0.19 -0.18 -0.20 13 14 15 A A A Frequencies -- 864.1034 888.6695 899.0773 Red. masses -- 3.2512 1.5563 2.1965 Frc consts -- 1.4303 0.7241 1.0461 IR Inten -- 5.1219 6.0184 2.7730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.29 -0.03 0.05 0.05 0.08 -0.12 -0.02 -0.06 2 6 0.02 0.07 -0.04 0.04 -0.05 -0.06 0.16 -0.08 0.10 3 6 0.04 -0.10 0.03 0.01 -0.05 -0.08 0.08 0.15 -0.08 4 6 0.03 -0.29 -0.00 -0.08 0.02 0.09 -0.09 -0.05 0.02 5 6 -0.06 0.02 0.03 -0.01 0.00 -0.08 -0.02 0.01 0.02 6 6 0.03 0.07 -0.02 -0.00 0.01 0.01 0.00 0.02 -0.01 7 6 0.06 -0.02 0.00 0.00 0.01 0.03 0.03 -0.01 0.00 8 1 0.15 -0.20 0.05 -0.01 -0.01 -0.12 0.05 -0.06 0.01 9 1 -0.05 -0.03 0.03 -0.15 0.15 -0.12 -0.01 -0.01 0.00 10 1 -0.07 -0.01 0.00 0.15 -0.19 -0.05 -0.01 -0.03 -0.00 11 1 0.04 0.06 -0.00 -0.17 0.09 -0.07 -0.00 0.03 -0.02 12 1 -0.02 0.10 -0.01 0.26 -0.13 -0.03 -0.03 0.05 0.00 13 1 -0.23 -0.15 -0.06 -0.14 0.12 0.04 0.11 0.12 0.01 14 1 0.06 -0.35 -0.14 -0.05 -0.05 -0.06 -0.42 -0.26 0.08 15 1 -0.11 0.05 -0.03 0.03 -0.31 0.25 -0.17 0.31 -0.03 16 1 -0.08 -0.11 0.01 0.04 0.38 0.00 0.16 0.13 -0.06 17 1 -0.20 0.03 0.00 -0.15 0.32 0.01 0.22 -0.09 0.08 18 1 0.04 -0.10 0.12 0.10 -0.32 0.23 0.05 -0.24 0.01 19 1 -0.32 -0.09 0.04 0.14 0.15 0.05 0.13 -0.15 -0.03 20 1 -0.00 0.42 0.29 -0.01 -0.00 -0.07 -0.51 0.05 -0.02 16 17 18 A A A Frequencies -- 933.1246 947.5564 976.4303 Red. masses -- 1.3235 1.8842 2.1031 Frc consts -- 0.6790 0.9968 1.1814 IR Inten -- 2.4304 14.7511 13.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.04 -0.08 -0.08 -0.01 -0.01 -0.07 -0.01 2 6 -0.05 0.07 0.05 0.16 0.03 -0.02 0.06 0.07 -0.01 3 6 -0.04 -0.09 -0.04 -0.15 -0.05 0.00 0.06 -0.05 0.02 4 6 0.04 -0.03 0.01 0.11 -0.02 -0.01 -0.06 0.08 -0.00 5 6 -0.04 0.00 0.02 -0.02 0.06 0.00 -0.10 -0.04 0.01 6 6 -0.00 0.02 -0.01 -0.01 0.01 0.01 -0.11 0.10 -0.04 7 6 0.01 -0.01 0.02 -0.00 -0.03 -0.01 0.17 -0.07 0.03 8 1 0.00 -0.01 -0.05 -0.05 0.09 0.03 0.34 -0.46 0.03 9 1 -0.02 0.04 -0.04 0.14 -0.09 0.04 -0.16 -0.03 0.02 10 1 0.09 -0.09 -0.02 0.02 0.06 0.03 -0.04 -0.19 -0.02 11 1 -0.03 0.02 -0.01 0.12 -0.01 -0.00 -0.43 0.15 -0.01 12 1 0.12 -0.02 -0.01 -0.06 0.02 0.01 -0.19 0.12 -0.03 13 1 0.46 0.28 -0.01 0.03 0.03 -0.03 0.07 0.04 0.02 14 1 -0.02 -0.08 0.02 0.37 0.14 -0.08 0.04 0.20 0.05 15 1 -0.21 -0.17 0.25 -0.33 -0.02 0.16 0.13 -0.06 -0.03 16 1 0.28 0.04 0.04 -0.16 0.24 0.05 0.11 -0.14 0.01 17 1 0.29 0.06 -0.02 -0.06 0.29 0.05 -0.02 0.03 0.00 18 1 -0.20 0.17 -0.25 0.37 0.18 0.24 0.16 0.20 0.06 19 1 0.43 -0.08 -0.01 -0.16 0.02 -0.03 -0.19 -0.04 -0.02 20 1 -0.05 0.05 0.01 -0.33 -0.08 -0.08 0.16 -0.10 -0.02 19 20 21 A A A Frequencies -- 993.5653 1020.6078 1051.7246 Red. masses -- 1.1444 2.0065 1.8459 Frc consts -- 0.6656 1.2314 1.2030 IR Inten -- 4.8839 4.7029 41.7551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.09 -0.07 -0.01 0.03 -0.06 -0.02 2 6 0.03 0.00 0.00 0.03 0.15 -0.02 -0.02 -0.02 -0.01 3 6 0.00 0.01 0.02 0.13 -0.11 0.01 0.04 0.03 0.00 4 6 -0.01 -0.00 -0.02 -0.12 -0.00 0.01 -0.01 -0.05 -0.01 5 6 -0.02 -0.01 0.03 0.02 0.02 0.01 -0.10 0.08 0.06 6 6 0.02 -0.00 -0.06 0.07 -0.02 0.01 -0.05 0.15 -0.03 7 6 -0.04 0.01 0.06 -0.06 0.02 -0.02 0.00 -0.13 0.02 8 1 -0.15 0.17 -0.20 -0.12 0.18 0.01 -0.19 0.30 -0.03 9 1 -0.06 0.19 -0.16 0.08 -0.00 -0.00 0.39 -0.16 -0.01 10 1 0.29 -0.22 -0.03 0.01 0.09 0.01 0.32 -0.04 0.06 11 1 -0.12 -0.02 0.01 0.26 -0.05 0.00 0.25 0.04 0.04 12 1 0.53 -0.08 -0.04 0.11 -0.04 0.00 0.16 0.07 -0.04 13 1 0.23 0.05 -0.00 -0.24 -0.14 0.03 -0.27 -0.13 -0.02 14 1 -0.05 -0.01 0.03 -0.27 -0.09 0.05 0.04 0.01 0.00 15 1 -0.11 0.16 -0.05 0.37 -0.30 0.01 0.06 0.06 -0.06 16 1 0.07 -0.15 0.01 0.16 -0.16 0.01 -0.15 0.09 -0.02 17 1 -0.10 -0.17 0.01 0.11 0.29 -0.02 0.05 0.09 -0.01 18 1 0.12 0.13 0.05 0.11 0.36 -0.03 -0.07 -0.18 0.00 19 1 -0.42 0.00 -0.00 -0.05 0.02 -0.03 0.33 0.01 -0.02 20 1 0.14 -0.01 0.04 -0.25 -0.07 -0.06 0.34 -0.10 0.01 22 23 24 A A A Frequencies -- 1124.8368 1156.3012 1186.3980 Red. masses -- 1.6481 1.6239 1.5192 Frc consts -- 1.2286 1.2792 1.2599 IR Inten -- 45.6755 23.9515 10.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.04 0.01 0.01 -0.03 -0.03 0.00 0.06 2 6 -0.03 -0.02 0.00 -0.02 -0.03 0.01 0.01 0.01 -0.14 3 6 -0.04 0.01 -0.02 -0.02 0.02 0.03 0.01 -0.00 0.14 4 6 0.03 -0.01 0.02 0.06 -0.01 -0.08 -0.03 -0.02 -0.05 5 6 0.13 0.02 -0.07 0.05 0.05 0.11 0.01 -0.00 -0.01 6 6 -0.09 0.07 0.02 -0.04 -0.06 -0.10 -0.00 0.00 0.01 7 6 -0.00 -0.11 0.00 0.01 0.02 0.09 -0.00 -0.00 -0.01 8 1 -0.15 0.22 0.00 0.01 -0.07 -0.18 -0.01 0.01 0.01 9 1 0.27 -0.15 0.01 -0.22 0.24 -0.13 0.03 -0.02 0.01 10 1 0.18 -0.01 0.05 0.16 -0.30 -0.04 -0.00 0.01 -0.00 11 1 -0.23 0.19 -0.10 -0.21 -0.12 0.04 -0.00 0.03 -0.03 12 1 -0.24 0.14 0.02 -0.13 0.25 0.03 -0.01 0.01 0.01 13 1 0.08 0.04 0.01 -0.20 -0.24 -0.04 0.51 0.21 -0.03 14 1 -0.36 -0.32 0.00 -0.11 -0.03 0.07 -0.18 -0.06 0.06 15 1 0.10 -0.16 0.05 0.27 -0.18 -0.03 0.06 0.18 -0.16 16 1 0.13 -0.07 -0.00 -0.28 0.12 0.00 -0.20 -0.23 0.07 17 1 -0.08 -0.15 -0.00 0.09 0.20 0.00 -0.31 0.08 -0.07 18 1 0.10 0.32 -0.02 0.01 0.08 -0.01 0.13 -0.14 0.17 19 1 -0.25 0.06 0.02 0.23 0.00 -0.02 0.50 0.05 0.05 20 1 -0.25 0.04 -0.04 -0.30 0.09 0.04 -0.15 -0.04 -0.08 25 26 27 A A A Frequencies -- 1215.5592 1233.0599 1255.7165 Red. masses -- 1.6202 1.3240 1.4839 Frc consts -- 1.4105 1.1860 1.3786 IR Inten -- 24.1613 14.0087 33.1811 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.00 0.04 -0.04 0.01 -0.06 -0.03 2 6 -0.02 -0.08 -0.01 0.02 -0.02 0.05 -0.01 0.03 0.01 3 6 -0.00 0.05 -0.03 -0.04 0.04 0.03 0.02 -0.07 0.04 4 6 0.05 -0.06 0.00 0.00 0.01 -0.06 0.04 0.01 -0.01 5 6 -0.10 0.12 -0.01 -0.02 -0.08 0.02 0.06 0.12 -0.00 6 6 -0.04 -0.05 0.03 -0.01 0.04 0.03 -0.06 -0.06 0.03 7 6 0.04 0.05 -0.04 -0.00 -0.01 -0.06 0.03 0.01 -0.04 8 1 0.15 -0.16 0.08 0.01 0.01 0.10 0.05 -0.02 0.06 9 1 -0.13 -0.04 0.09 0.11 -0.14 0.07 -0.05 -0.08 0.07 10 1 -0.23 0.08 -0.04 -0.09 0.16 0.01 -0.16 0.08 -0.02 11 1 0.09 -0.03 -0.04 -0.13 0.05 0.04 -0.28 0.12 -0.15 12 1 0.36 -0.11 0.03 0.35 -0.23 -0.04 0.25 0.03 0.07 13 1 -0.09 0.03 -0.03 0.29 0.02 -0.02 -0.04 0.00 -0.01 14 1 -0.21 -0.22 0.05 -0.02 0.02 -0.00 -0.33 -0.21 0.07 15 1 0.14 -0.08 -0.01 0.47 -0.32 -0.02 -0.28 0.19 0.00 16 1 0.02 0.04 -0.03 -0.35 0.18 0.01 -0.14 -0.00 0.03 17 1 -0.10 -0.17 -0.00 0.19 0.18 0.04 0.19 0.37 -0.00 18 1 0.29 0.57 0.03 -0.04 -0.06 -0.02 -0.20 -0.34 -0.03 19 1 0.17 0.11 0.03 -0.18 -0.08 -0.02 -0.22 -0.00 -0.04 20 1 0.13 -0.06 -0.00 -0.07 0.09 0.03 0.22 -0.07 0.02 28 29 30 A A A Frequencies -- 1286.3032 1296.8446 1323.4723 Red. masses -- 1.2256 1.8232 1.2547 Frc consts -- 1.1948 1.8066 1.2949 IR Inten -- 1.0879 67.5676 27.0852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.15 -0.04 0.00 0.05 0.02 -0.00 2 6 0.02 -0.01 0.04 -0.09 -0.04 0.01 -0.01 -0.06 -0.04 3 6 -0.01 0.00 0.02 0.10 0.01 0.01 -0.06 0.06 0.03 4 6 0.01 -0.01 -0.00 -0.11 -0.12 -0.00 0.04 -0.00 0.01 5 6 -0.05 0.03 -0.09 -0.01 0.06 -0.02 -0.04 -0.02 -0.01 6 6 0.03 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 7 6 -0.00 0.02 0.05 0.00 0.01 0.01 0.01 0.01 0.01 8 1 -0.00 -0.02 -0.09 0.01 -0.03 -0.01 0.02 -0.03 -0.01 9 1 -0.07 0.11 -0.04 -0.01 0.02 -0.00 -0.02 0.02 0.00 10 1 0.07 -0.14 -0.01 0.01 -0.02 -0.00 0.01 -0.04 -0.01 11 1 0.42 -0.06 -0.05 0.07 0.05 -0.09 0.18 -0.10 0.09 12 1 -0.39 0.19 0.04 -0.06 0.09 0.04 -0.01 -0.08 -0.04 13 1 0.29 0.15 -0.01 0.19 0.34 -0.06 -0.13 0.04 -0.02 14 1 -0.19 -0.18 -0.01 0.35 0.32 0.09 -0.06 -0.01 0.11 15 1 0.18 -0.14 0.00 -0.07 0.19 -0.05 0.06 0.00 -0.02 16 1 -0.22 0.12 0.01 -0.21 0.12 -0.02 0.47 -0.48 0.03 17 1 0.12 0.06 0.03 0.14 0.22 -0.01 0.16 0.56 -0.02 18 1 -0.01 -0.04 0.00 -0.03 0.19 -0.06 0.02 -0.09 0.03 19 1 -0.24 -0.06 0.00 -0.31 0.09 -0.02 -0.15 -0.14 0.02 20 1 0.41 -0.11 -0.06 -0.42 0.04 -0.02 -0.09 -0.03 -0.16 31 32 33 A A A Frequencies -- 1340.4439 1359.1134 1365.9387 Red. masses -- 1.3593 1.1820 1.1327 Frc consts -- 1.4390 1.2865 1.2451 IR Inten -- 47.5597 23.1541 62.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.06 0.03 0.01 0.03 -0.06 -0.02 2 6 -0.05 -0.10 0.00 0.01 -0.02 0.01 0.01 0.03 -0.00 3 6 0.08 -0.04 0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.01 4 6 0.00 0.06 0.01 0.02 -0.06 -0.03 0.02 -0.02 0.00 5 6 -0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.01 0.04 -0.03 6 6 0.05 0.04 -0.01 0.06 -0.01 0.00 0.01 0.03 -0.02 7 6 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 0.00 0.01 8 1 -0.03 0.03 -0.00 -0.06 0.09 0.03 0.00 0.01 -0.02 9 1 0.05 0.01 -0.04 0.00 0.01 -0.04 -0.03 0.03 -0.02 10 1 0.04 0.04 0.02 0.02 0.09 0.03 -0.02 0.00 0.00 11 1 -0.20 -0.14 0.29 -0.31 0.08 -0.01 -0.08 -0.28 0.43 12 1 -0.20 -0.28 -0.14 -0.09 0.02 0.00 -0.20 -0.39 -0.19 13 1 0.06 -0.15 0.06 -0.29 0.46 -0.18 -0.04 0.18 -0.05 14 1 -0.09 -0.13 -0.14 -0.07 0.30 0.54 -0.14 -0.03 0.16 15 1 -0.29 0.28 -0.03 0.04 -0.06 0.02 0.04 -0.04 -0.01 16 1 -0.20 0.16 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 17 1 0.13 0.35 0.00 -0.01 0.00 0.02 -0.02 -0.08 -0.01 18 1 0.16 0.41 -0.01 0.04 0.09 -0.01 -0.06 -0.14 0.01 19 1 0.05 -0.10 0.03 0.06 -0.15 0.04 -0.06 0.43 -0.09 20 1 0.14 -0.01 -0.07 0.25 -0.09 -0.13 -0.07 0.15 0.39 34 35 36 A A A Frequencies -- 1376.5194 1401.6420 1426.6271 Red. masses -- 1.1812 1.5179 1.2445 Frc consts -- 1.3186 1.7570 1.4924 IR Inten -- 32.0980 3.0769 2.9778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.04 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 2 6 0.00 -0.07 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 3 6 -0.01 0.03 0.01 -0.04 0.06 -0.01 0.01 -0.01 0.00 4 6 -0.02 -0.00 0.01 -0.07 -0.08 0.02 0.00 0.01 0.00 5 6 0.01 -0.04 -0.01 0.01 0.15 0.02 0.01 -0.04 -0.00 6 6 0.03 -0.03 0.01 0.07 -0.03 -0.00 -0.03 0.01 -0.00 7 6 -0.02 -0.01 -0.01 0.01 -0.03 -0.00 0.10 -0.09 0.02 8 1 -0.02 0.01 0.02 -0.07 0.12 -0.03 -0.20 0.49 -0.16 9 1 0.06 -0.02 -0.01 -0.06 0.07 -0.10 -0.46 0.22 -0.22 10 1 0.05 0.03 0.01 -0.11 0.16 0.06 -0.47 0.27 0.14 11 1 -0.09 0.21 -0.27 -0.50 -0.01 0.12 0.19 -0.01 -0.03 12 1 -0.01 0.26 0.12 -0.18 -0.12 -0.05 0.05 0.04 0.02 13 1 0.05 -0.00 0.02 0.25 -0.19 0.09 0.00 0.02 -0.00 14 1 0.11 0.04 -0.07 0.31 -0.05 -0.35 0.00 0.03 0.02 15 1 0.05 0.02 -0.04 0.21 -0.16 0.03 -0.03 0.03 -0.01 16 1 0.15 -0.09 0.01 0.17 -0.17 -0.01 -0.01 0.03 0.00 17 1 0.11 0.27 0.01 0.03 -0.01 0.00 0.00 0.03 0.00 18 1 0.10 0.14 0.01 -0.00 -0.08 0.03 0.01 0.04 -0.01 19 1 0.10 0.45 -0.11 0.03 -0.15 0.02 0.01 0.03 -0.01 20 1 0.22 0.21 0.52 0.19 -0.12 -0.14 -0.02 0.03 0.04 37 38 39 A A A Frequencies -- 1454.1882 1496.4210 1497.6059 Red. masses -- 2.3853 1.0831 1.0511 Frc consts -- 2.9719 1.4290 1.3889 IR Inten -- 42.6252 9.7700 21.5071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 2 6 0.01 -0.03 0.01 -0.04 0.02 -0.02 0.00 -0.00 0.00 3 6 -0.00 0.02 -0.01 0.04 0.04 -0.03 0.01 0.01 -0.00 4 6 -0.09 -0.06 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 5 6 0.24 0.02 -0.01 0.00 -0.01 -0.00 0.02 0.00 -0.00 6 6 -0.18 0.03 -0.01 -0.00 0.00 -0.00 -0.03 -0.00 0.01 7 6 0.04 0.04 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.04 8 1 0.05 -0.05 -0.12 -0.00 0.02 0.04 0.09 -0.39 -0.43 9 1 -0.00 -0.17 0.24 -0.04 -0.01 0.01 0.49 0.27 -0.38 10 1 -0.12 -0.34 -0.14 0.02 -0.01 -0.00 -0.20 0.32 0.15 11 1 0.34 -0.24 0.23 0.02 -0.00 -0.00 0.05 -0.01 -0.00 12 1 0.18 -0.22 -0.09 0.00 0.00 0.00 0.07 -0.03 0.01 13 1 0.07 0.11 -0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.01 14 1 0.28 0.21 -0.01 -0.00 0.01 0.01 -0.02 0.01 0.03 15 1 0.03 -0.04 0.03 -0.18 -0.17 0.46 -0.03 -0.03 0.07 16 1 0.04 -0.05 -0.02 -0.32 -0.40 -0.14 -0.05 -0.06 -0.02 17 1 -0.01 0.11 0.03 0.42 -0.18 -0.11 -0.04 0.02 0.01 18 1 0.02 0.12 -0.06 0.21 -0.06 0.41 -0.02 0.01 -0.04 19 1 0.11 -0.04 -0.00 0.02 0.02 -0.01 0.01 0.00 -0.00 20 1 0.33 -0.02 0.03 0.00 0.02 0.02 0.02 0.00 0.01 40 41 42 A A A Frequencies -- 1498.7842 1505.9080 2910.7494 Red. masses -- 1.0867 1.1040 1.0706 Frc consts -- 1.4382 1.4750 5.3444 IR Inten -- 21.2498 10.9098 84.5784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.07 2 6 0.01 -0.00 0.00 -0.06 0.02 -0.02 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.04 -0.04 0.02 -0.00 0.00 -0.00 4 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 5 6 0.04 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 6 6 -0.06 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.01 7 6 -0.01 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.14 -0.15 0.53 0.02 -0.06 -0.01 0.00 0.00 -0.00 9 1 -0.24 0.25 -0.28 0.04 0.05 -0.07 -0.00 -0.00 -0.00 10 1 0.49 0.40 0.17 0.02 0.07 0.03 0.00 0.00 -0.00 11 1 0.13 -0.08 0.03 0.02 -0.02 0.01 -0.01 -0.03 -0.03 12 1 0.04 -0.02 -0.01 0.02 -0.01 -0.00 -0.02 -0.07 0.17 13 1 0.03 0.01 0.00 -0.01 0.02 -0.00 -0.00 0.01 0.02 14 1 0.02 0.01 -0.01 0.01 0.01 0.03 -0.00 0.01 -0.01 15 1 -0.01 -0.01 0.03 0.14 0.15 -0.41 0.00 -0.00 0.00 16 1 -0.02 -0.02 -0.01 0.30 0.34 0.12 -0.00 -0.00 0.01 17 1 -0.06 0.03 0.02 0.48 -0.18 -0.12 -0.01 0.00 -0.04 18 1 -0.03 0.02 -0.06 0.21 -0.08 0.46 0.01 -0.01 -0.00 19 1 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 0.17 0.96 20 1 0.04 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.06 -0.05 43 44 45 A A A Frequencies -- 2919.3524 2931.2594 3040.3037 Red. masses -- 1.0712 1.0746 1.0812 Frc consts -- 5.3789 5.4400 5.8882 IR Inten -- 89.5027 26.3145 7.8023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.01 -0.02 -0.06 0.01 -0.01 -0.04 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.02 0.04 0.00 0.03 -0.05 -0.01 -0.06 -0.05 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 8 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 9 1 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.11 -0.10 10 1 -0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.01 0.03 11 1 0.00 0.02 0.03 0.00 -0.02 -0.03 0.16 0.79 0.56 12 1 0.05 0.22 -0.55 -0.06 -0.29 0.72 -0.01 -0.04 0.03 13 1 -0.09 0.19 0.76 -0.07 0.14 0.58 0.00 -0.00 -0.01 14 1 -0.03 0.03 -0.05 -0.02 0.02 -0.03 -0.01 0.02 -0.01 15 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 0.01 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 18 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.02 0.10 -0.00 -0.03 -0.16 0.00 0.00 0.03 20 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.03 -0.01 46 47 48 A A A Frequencies -- 3048.5213 3057.1397 3063.5083 Red. masses -- 1.0363 1.0699 1.0641 Frc consts -- 5.6744 5.8913 5.8837 IR Inten -- 17.5720 15.3701 40.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.02 0.01 -0.05 -0.03 0.01 -0.03 3 6 -0.00 -0.00 0.00 -0.01 -0.02 0.04 0.02 0.03 -0.04 4 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.03 0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.44 0.21 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.06 -0.41 -0.36 0.00 0.01 0.01 -0.00 -0.00 -0.00 10 1 -0.03 -0.24 0.62 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.02 -0.09 -0.07 0.00 0.02 0.01 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 13 1 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 14 1 -0.00 0.00 -0.00 0.04 -0.06 0.04 -0.05 0.07 -0.05 15 1 0.00 0.00 0.00 0.08 0.11 0.10 -0.17 -0.21 -0.18 16 1 0.00 0.00 -0.01 0.09 0.09 -0.61 -0.09 -0.10 0.66 17 1 0.00 -0.00 0.02 0.12 -0.05 0.70 0.10 -0.04 0.57 18 1 0.00 -0.00 -0.00 0.16 -0.07 -0.12 0.23 -0.10 -0.16 19 1 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 20 1 0.00 0.00 -0.00 0.01 0.07 -0.03 0.01 0.05 -0.02 49 50 51 A A A Frequencies -- 3087.2354 3099.2966 3113.6867 Red. masses -- 1.0840 1.0858 1.1028 Frc consts -- 6.0871 6.1452 6.2995 IR Inten -- 2.8706 2.3236 17.4594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.07 0.04 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.04 -0.05 0.04 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 7 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.09 8 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.30 -0.14 0.03 9 1 -0.01 -0.05 -0.04 0.00 0.02 0.01 0.07 0.45 0.37 10 1 0.00 0.02 -0.05 -0.00 -0.01 0.01 -0.02 -0.27 0.67 11 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.01 0.05 0.04 12 1 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.02 0.04 13 1 0.02 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.01 14 1 -0.52 0.67 -0.48 0.04 -0.06 0.04 -0.04 0.05 -0.04 15 1 0.04 0.04 0.03 0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.02 0.02 -0.11 -0.00 -0.00 0.03 0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.02 0.01 -0.08 0.00 -0.00 0.00 18 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.01 -0.00 -0.03 -0.06 0.00 0.00 0.00 20 1 0.01 0.07 -0.03 0.14 0.88 -0.42 -0.00 -0.01 0.01 52 53 54 A A A Frequencies -- 3121.8167 3122.3879 3127.6143 Red. masses -- 1.0972 1.1025 1.1028 Frc consts -- 6.3002 6.3331 6.3557 IR Inten -- 18.8575 15.2914 21.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.04 0.02 0.04 0.00 -0.00 -0.00 -0.04 0.02 0.05 3 6 -0.03 -0.04 -0.05 0.00 0.00 0.00 0.02 0.03 0.05 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.06 -0.06 -0.01 -0.00 -0.00 -0.00 8 1 0.03 0.01 -0.00 0.73 0.33 -0.12 0.01 0.01 -0.00 9 1 0.00 0.02 0.02 0.05 0.42 0.38 0.00 0.01 0.01 10 1 -0.00 0.00 -0.00 -0.01 0.03 -0.10 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.06 0.04 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.02 14 1 0.00 -0.00 0.00 -0.02 0.03 -0.02 -0.01 0.01 -0.01 15 1 0.38 0.49 0.37 -0.01 -0.01 -0.01 -0.31 -0.40 -0.30 16 1 -0.03 -0.04 0.20 0.00 0.00 -0.00 0.05 0.05 -0.29 17 1 -0.03 0.01 -0.16 0.00 -0.00 0.01 -0.06 0.03 -0.31 18 1 0.51 -0.22 -0.32 -0.03 0.01 0.02 0.54 -0.23 -0.33 19 1 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 20 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 318.935464 1054.655441 1291.473318 X 0.999988 -0.004895 -0.000557 Y 0.004897 0.999983 0.003037 Z 0.000542 -0.003040 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27157 0.08213 0.06707 Rotational constants (GHZ): 5.65864 1.71121 1.39743 Zero-point vibrational energy 478428.2 (Joules/Mol) 114.34708 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.91 192.00 308.84 333.69 348.37 (Kelvin) 533.32 619.09 740.39 840.17 918.30 973.36 1202.72 1243.25 1278.60 1293.57 1342.56 1363.32 1404.87 1429.52 1468.43 1513.20 1618.39 1663.66 1706.96 1748.92 1774.10 1806.70 1850.70 1865.87 1904.18 1928.60 1955.46 1965.28 1980.50 2016.65 2052.60 2092.25 2153.02 2154.72 2156.42 2166.67 4187.92 4200.30 4217.43 4374.32 4386.14 4398.54 4407.71 4441.84 4459.20 4479.90 4491.60 4492.42 4499.94 Zero-point correction= 0.182224 (Hartree/Particle) Thermal correction to Energy= 0.189974 Thermal correction to Enthalpy= 0.190918 Thermal correction to Gibbs Free Energy= 0.150627 Sum of electronic and zero-point Energies= -274.270285 Sum of electronic and thermal Energies= -274.262534 Sum of electronic and thermal Enthalpies= -274.261590 Sum of electronic and thermal Free Energies= -274.301882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.211 29.568 84.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.565 Vibrational 117.433 23.606 17.606 Vibration 1 0.603 1.953 3.551 Vibration 2 0.613 1.920 2.896 Vibration 3 0.645 1.819 2.004 Vibration 4 0.653 1.792 1.864 Vibration 5 0.658 1.776 1.787 Vibration 6 0.743 1.532 1.077 Vibration 7 0.791 1.404 0.858 Vibration 8 0.870 1.218 0.623 Vibration 9 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.520769D-69 -69.283355 -159.530820 Total V=0 0.341699D+15 14.533643 33.464950 Vib (Bot) 0.586889D-82 -82.231444 -189.344897 Vib (Bot) 1 0.215862D+01 0.334175 0.769467 Vib (Bot) 2 0.152639D+01 0.183666 0.422906 Vib (Bot) 3 0.923526D+00 -0.034551 -0.079556 Vib (Bot) 4 0.848497D+00 -0.071350 -0.164288 Vib (Bot) 5 0.809032D+00 -0.092034 -0.211916 Vib (Bot) 6 0.490931D+00 -0.308979 -0.711451 Vib (Bot) 7 0.404842D+00 -0.392715 -0.904259 Vib (Bot) 8 0.315220D+00 -0.501386 -1.154484 Vib (Bot) 9 0.259918D+00 -0.585164 -1.347390 Vib (V=0) 0.385083D+02 1.585554 3.650873 Vib (V=0) 1 0.271577D+01 0.433892 0.999074 Vib (V=0) 2 0.210620D+01 0.323499 0.744884 Vib (V=0) 3 0.155019D+01 0.190385 0.438378 Vib (V=0) 4 0.148486D+01 0.171685 0.395320 Vib (V=0) 5 0.145107D+01 0.161688 0.372301 Vib (V=0) 6 0.120072D+01 0.079443 0.182924 Vib (V=0) 7 0.114335D+01 0.058178 0.133961 Vib (V=0) 8 0.109107D+01 0.037853 0.087159 Vib (V=0) 9 0.106352D+01 0.026747 0.061586 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.235936D+06 5.372795 12.371318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021039 -0.000094051 0.000018268 2 6 -0.000013708 0.000027642 -0.000027654 3 6 -0.000016343 0.000001158 0.000019029 4 6 0.000076718 -0.000033689 -0.000058676 5 6 0.000018580 0.000062904 -0.000037136 6 6 -0.000048177 0.000025044 0.000069075 7 6 0.000020018 -0.000024537 -0.000029682 8 1 -0.000003786 0.000010546 0.000016004 9 1 0.000002686 -0.000017486 0.000008159 10 1 -0.000018472 0.000035010 0.000010070 11 1 0.000008170 -0.000007553 0.000003745 12 1 0.000015451 0.000045198 0.000007044 13 1 -0.000038238 -0.000008204 0.000019988 14 1 -0.000015103 -0.000024661 -0.000000317 15 1 0.000005834 -0.000027371 -0.000008333 16 1 -0.000000558 -0.000003910 -0.000020284 17 1 0.000003087 -0.000010743 0.000008077 18 1 0.000003441 -0.000003916 -0.000004161 19 1 -0.000027853 0.000028402 -0.000001536 20 1 0.000007212 0.000020220 0.000008321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094051 RMS 0.000028580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055204 RMS 0.000011838 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 --- 0.00177 0.00227 0.00314 0.00372 0.01102 Eigenvalues --- 0.01202 0.02482 0.02657 0.02976 0.03624 Eigenvalues --- 0.03675 0.03888 0.04060 0.04436 0.04502 Eigenvalues --- 0.04541 0.04936 0.05414 0.06047 0.06416 Eigenvalues --- 0.06546 0.06952 0.07867 0.08669 0.08956 Eigenvalues --- 0.09143 0.10693 0.12345 0.14396 0.16310 Eigenvalues --- 0.17883 0.20007 0.20500 0.22386 0.22985 Eigenvalues --- 0.23320 0.28225 0.28981 0.29852 0.30090 Eigenvalues --- 0.30595 0.31272 0.31594 0.33014 0.33282 Eigenvalues --- 0.33406 0.33599 0.33822 0.34036 0.34309 Eigenvalues --- 0.34515 0.34645 0.34695 0.36439 Angle between quadratic step and forces= 65.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106508 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90799 -0.00003 0.00000 -0.00013 -0.00013 2.90786 R2 2.76440 0.00002 0.00000 0.00009 0.00009 2.76450 R3 2.09803 -0.00002 0.00000 -0.00012 -0.00012 2.09791 R4 2.06151 -0.00000 0.00000 0.00002 0.00002 2.06153 R5 2.90767 0.00000 0.00000 -0.00001 -0.00001 2.90766 R6 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R7 2.05588 -0.00000 0.00000 -0.00000 -0.00000 2.05588 R8 2.90895 0.00000 0.00000 0.00007 0.00007 2.90903 R9 2.05587 -0.00000 0.00000 -0.00002 -0.00002 2.05585 R10 2.06349 -0.00001 0.00000 -0.00001 -0.00001 2.06347 R11 2.76442 -0.00002 0.00000 -0.00004 -0.00004 2.76438 R12 2.09596 0.00000 0.00000 0.00007 0.00007 2.09603 R13 2.06329 -0.00001 0.00000 -0.00011 -0.00011 2.06318 R14 2.75379 -0.00006 0.00000 -0.00014 -0.00014 2.75365 R15 2.88336 0.00000 0.00000 0.00013 0.00013 2.88349 R16 2.07053 0.00000 0.00000 -0.00004 -0.00004 2.07050 R17 2.09514 0.00002 0.00000 0.00006 0.00006 2.09520 R18 2.05879 -0.00001 0.00000 -0.00004 -0.00004 2.05875 R19 2.06027 -0.00001 0.00000 -0.00002 -0.00002 2.06024 R20 2.06171 -0.00003 0.00000 -0.00010 -0.00010 2.06161 A1 1.85131 0.00000 0.00000 -0.00000 -0.00000 1.85130 A2 1.90880 0.00001 0.00000 0.00034 0.00034 1.90914 A3 2.07246 -0.00001 0.00000 -0.00018 -0.00018 2.07228 A4 1.76981 0.00001 0.00000 0.00036 0.00036 1.77017 A5 2.00004 -0.00001 0.00000 -0.00032 -0.00032 1.99972 A6 1.83656 -0.00000 0.00000 -0.00007 -0.00007 1.83649 A7 1.79575 -0.00000 0.00000 -0.00002 -0.00002 1.79573 A8 1.91010 0.00000 0.00000 0.00005 0.00005 1.91015 A9 1.95799 -0.00000 0.00000 0.00004 0.00004 1.95803 A10 1.93403 0.00000 0.00000 0.00003 0.00003 1.93406 A11 1.97767 -0.00000 0.00000 -0.00008 -0.00008 1.97760 A12 1.88721 -0.00000 0.00000 -0.00002 -0.00002 1.88720 A13 1.80245 0.00000 0.00000 -0.00003 -0.00003 1.80242 A14 1.97723 0.00000 0.00000 0.00011 0.00011 1.97733 A15 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A16 1.95774 0.00000 0.00000 0.00001 0.00001 1.95775 A17 1.90870 -0.00001 0.00000 -0.00010 -0.00010 1.90859 A18 1.88553 0.00000 0.00000 0.00000 0.00000 1.88553 A19 1.85714 0.00000 0.00000 -0.00004 -0.00004 1.85710 A20 1.92861 -0.00002 0.00000 -0.00056 -0.00056 1.92805 A21 2.05939 -0.00000 0.00000 0.00011 0.00011 2.05949 A22 1.79035 -0.00001 0.00000 -0.00054 -0.00054 1.78982 A23 1.98624 0.00001 0.00000 0.00040 0.00040 1.98664 A24 1.82374 0.00002 0.00000 0.00050 0.00050 1.82425 A25 1.91862 -0.00000 0.00000 -0.00002 -0.00002 1.91860 A26 2.16333 0.00001 0.00000 0.00003 0.00003 2.16336 A27 2.20038 -0.00001 0.00000 -0.00000 -0.00000 2.20037 A28 2.06804 -0.00003 0.00000 -0.00030 -0.00030 2.06774 A29 1.90043 0.00000 0.00000 0.00002 0.00002 1.90044 A30 1.77441 0.00003 0.00000 0.00025 0.00025 1.77466 A31 1.97289 -0.00000 0.00000 -0.00013 -0.00013 1.97276 A32 1.92838 -0.00000 0.00000 -0.00017 -0.00017 1.92820 A33 1.78940 0.00001 0.00000 0.00049 0.00049 1.78990 A34 1.90741 -0.00000 0.00000 0.00003 0.00003 1.90744 A35 1.95193 -0.00000 0.00000 -0.00006 -0.00006 1.95187 A36 1.93692 -0.00000 0.00000 -0.00011 -0.00011 1.93681 A37 1.88364 0.00001 0.00000 0.00009 0.00009 1.88373 A38 1.88542 0.00001 0.00000 0.00015 0.00015 1.88557 A39 1.89661 -0.00001 0.00000 -0.00009 -0.00009 1.89652 D1 -0.51271 -0.00001 0.00000 -0.00013 -0.00013 -0.51284 D2 1.54430 -0.00001 0.00000 -0.00008 -0.00008 1.54422 D3 -2.64416 -0.00001 0.00000 -0.00005 -0.00005 -2.64421 D4 1.38313 0.00001 0.00000 0.00042 0.00042 1.38355 D5 -2.84305 0.00001 0.00000 0.00047 0.00047 -2.84258 D6 -0.74832 0.00001 0.00000 0.00051 0.00051 -0.74782 D7 -2.79372 0.00000 0.00000 0.00049 0.00049 -2.79324 D8 -0.73672 0.00001 0.00000 0.00054 0.00054 -0.73618 D9 1.35801 0.00001 0.00000 0.00057 0.00057 1.35858 D10 0.23715 0.00002 0.00000 0.00004 0.00004 0.23719 D11 -2.86233 0.00001 0.00000 0.00004 0.00004 -2.86229 D12 -1.75627 0.00000 0.00000 -0.00048 -0.00048 -1.75675 D13 1.42744 -0.00000 0.00000 -0.00048 -0.00048 1.42696 D14 2.55877 0.00000 0.00000 -0.00047 -0.00047 2.55830 D15 -0.54070 -0.00000 0.00000 -0.00048 -0.00048 -0.54118 D16 0.58280 0.00000 0.00000 0.00016 0.00016 0.58296 D17 2.70470 0.00000 0.00000 0.00022 0.00022 2.70491 D18 -1.45803 0.00001 0.00000 0.00030 0.00030 -1.45773 D19 -1.45727 -0.00000 0.00000 0.00010 0.00010 -1.45717 D20 0.66462 -0.00000 0.00000 0.00015 0.00015 0.66478 D21 2.78508 0.00000 0.00000 0.00023 0.00023 2.78532 D22 2.70091 -0.00000 0.00000 0.00016 0.00016 2.70107 D23 -1.46038 0.00000 0.00000 0.00021 0.00021 -1.46017 D24 0.66008 0.00000 0.00000 0.00029 0.00029 0.66037 D25 -0.45565 0.00001 0.00000 -0.00013 -0.00013 -0.45578 D26 1.47537 -0.00001 0.00000 -0.00102 -0.00102 1.47434 D27 -2.71187 -0.00000 0.00000 -0.00073 -0.00073 -2.71260 D28 -2.59064 0.00001 0.00000 -0.00024 -0.00024 -2.59088 D29 -0.65962 -0.00001 0.00000 -0.00114 -0.00114 -0.66076 D30 1.43633 -0.00000 0.00000 -0.00085 -0.00085 1.43549 D31 1.60105 0.00001 0.00000 -0.00019 -0.00019 1.60087 D32 -2.75111 -0.00001 0.00000 -0.00108 -0.00108 -2.75220 D33 -0.65516 0.00000 0.00000 -0.00079 -0.00079 -0.65595 D34 0.13948 -0.00002 0.00000 0.00006 0.00006 0.13954 D35 -3.04534 -0.00001 0.00000 0.00006 0.00006 -3.04528 D36 -1.88667 0.00001 0.00000 0.00093 0.00093 -1.88574 D37 1.21170 0.00002 0.00000 0.00094 0.00094 1.21264 D38 2.43734 -0.00001 0.00000 0.00048 0.00048 2.43782 D39 -0.74748 -0.00000 0.00000 0.00049 0.00049 -0.74699 D40 -2.85989 0.00002 0.00000 0.00207 0.00207 -2.85782 D41 -0.57322 -0.00000 0.00000 0.00161 0.00161 -0.57160 D42 1.30718 0.00002 0.00000 0.00227 0.00227 1.30945 D43 0.33070 0.00001 0.00000 0.00206 0.00206 0.33276 D44 2.61737 -0.00001 0.00000 0.00161 0.00161 2.61898 D45 -1.78541 0.00001 0.00000 0.00226 0.00226 -1.78315 D46 -3.09149 -0.00001 0.00000 -0.00029 -0.00029 -3.09178 D47 -1.00689 -0.00001 0.00000 -0.00020 -0.00020 -1.00709 D48 1.11420 -0.00002 0.00000 -0.00043 -0.00043 1.11377 D49 0.93804 0.00001 0.00000 0.00012 0.00012 0.93816 D50 3.02264 0.00002 0.00000 0.00021 0.00021 3.02285 D51 -1.13945 0.00001 0.00000 -0.00002 -0.00002 -1.13948 D52 -1.05573 0.00000 0.00000 -0.00031 -0.00031 -1.05604 D53 1.02887 0.00001 0.00000 -0.00021 -0.00021 1.02866 D54 -3.13322 -0.00000 0.00000 -0.00045 -0.00045 -3.13367 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003779 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-1.571766D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4629 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1102 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5387 -DE/DX = 0.0 ! ! R6 R(2,17) 1.092 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5394 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0879 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4628 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1092 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0918 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4572 -DE/DX = -0.0001 ! ! R15 R(6,7) 1.5259 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0957 -DE/DX = 0.0 ! ! R17 R(6,12) 1.1087 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0894 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0902 -DE/DX = 0.0 ! ! R20 R(7,10) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.072 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.3859 -DE/DX = 0.0 ! ! A3 A(2,1,20) 118.7327 -DE/DX = 0.0 ! ! A4 A(5,1,19) 101.423 -DE/DX = 0.0 ! ! A5 A(5,1,20) 114.5756 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.2231 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.8879 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.4434 -DE/DX = 0.0 ! ! A9 A(1,2,18) 112.1869 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.8134 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.3079 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1283 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.271 -DE/DX = 0.0 ! ! A14 A(2,3,15) 113.2929 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.6542 -DE/DX = 0.0 ! ! A16 A(4,3,15) 112.1708 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.3543 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.0328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.404 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.4691 -DE/DX = 0.0 ! ! A21 A(3,4,14) 118.0003 -DE/DX = 0.0 ! ! A22 A(5,4,13) 102.5489 -DE/DX = 0.0 ! ! A23 A(5,4,14) 113.826 -DE/DX = 0.0 ! ! A24 A(13,4,14) 104.5217 -DE/DX = 0.0 ! ! A25 A(1,5,4) 109.9277 -DE/DX = 0.0 ! ! A26 A(1,5,6) 123.9511 -DE/DX = 0.0 ! ! A27 A(4,5,6) 126.0722 -DE/DX = 0.0 ! ! A28 A(5,6,7) 118.4727 -DE/DX = 0.0 ! ! A29 A(5,6,11) 108.8874 -DE/DX = 0.0 ! ! A30 A(5,6,12) 101.6802 -DE/DX = 0.0 ! ! A31 A(7,6,11) 113.0307 -DE/DX = 0.0 ! ! A32 A(7,6,12) 110.4778 -DE/DX = 0.0 ! ! A33 A(11,6,12) 102.5535 -DE/DX = 0.0 ! ! A34 A(6,7,8) 109.2882 -DE/DX = 0.0 ! ! A35 A(6,7,9) 111.8338 -DE/DX = 0.0 ! ! A36 A(6,7,10) 110.9712 -DE/DX = 0.0 ! ! A37 A(8,7,9) 107.9297 -DE/DX = 0.0 ! ! A38 A(8,7,10) 108.035 -DE/DX = 0.0 ! ! A39 A(9,7,10) 108.6625 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -29.3837 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 88.4772 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -151.502 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 79.2716 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -162.8676 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -42.8467 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -160.0408 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -42.18 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 77.8409 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 13.59 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -163.9971 -DE/DX = 0.0 ! ! D12 D(19,1,5,4) -100.6541 -DE/DX = 0.0 ! ! D13 D(19,1,5,6) 81.7588 -DE/DX = 0.0 ! ! D14 D(20,1,5,4) 146.5797 -DE/DX = 0.0 ! ! D15 D(20,1,5,6) -31.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 33.4014 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 154.9801 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -83.5219 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -83.4897 -DE/DX = 0.0 ! ! D20 D(17,2,3,15) 38.089 -DE/DX = 0.0 ! ! D21 D(17,2,3,16) 159.587 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) 154.7598 -DE/DX = 0.0 ! ! D23 D(18,2,3,15) -83.6615 -DE/DX = 0.0 ! ! D24 D(18,2,3,16) 37.8365 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -26.1142 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) 84.4737 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) -155.4203 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -148.4466 -DE/DX = 0.0 ! ! D29 D(15,3,4,13) -37.8587 -DE/DX = 0.0 ! ! D30 D(15,3,4,14) 82.2473 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 91.7228 -DE/DX = 0.0 ! ! D32 D(16,3,4,13) -157.6892 -DE/DX = 0.0 ! ! D33 D(16,3,4,14) -37.5832 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 7.9949 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -174.4815 -DE/DX = 0.0 ! ! D36 D(13,4,5,1) -108.0447 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) 69.479 -DE/DX = 0.0 ! ! D38 D(14,4,5,1) 139.6767 -DE/DX = 0.0 ! ! D39 D(14,4,5,6) -42.7996 -DE/DX = 0.0 ! ! D40 D(1,5,6,7) -163.741 -DE/DX = 0.0 ! ! D41 D(1,5,6,11) -32.7504 -DE/DX = 0.0 ! ! D42 D(1,5,6,12) 75.0262 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 19.0658 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) 150.0564 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -102.167 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -177.146 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) -57.7018 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 63.8144 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 53.7524 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) 173.1966 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -65.2872 -DE/DX = 0.0 ! ! D52 D(12,6,7,8) -60.5066 -DE/DX = 0.0 ! ! D53 D(12,6,7,9) 58.9376 -DE/DX = 0.0 ! ! D54 D(12,6,7,10) -179.5461 -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 0.569267D+00 0.144693D+01 0.482645D+01 x -0.256561D+00 -0.652112D+00 -0.217521D+01 y 0.221085D+00 0.561943D+00 0.187444D+01 z -0.457562D+00 -0.116301D+01 -0.387937D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.986640D+02 0.146205D+02 0.162675D+02 aniso 0.270866D+02 0.401382D+01 0.446598D+01 xx 0.101423D+03 0.150294D+02 0.167225D+02 yx 0.660687D+01 0.979037D+00 0.108933D+01 yy 0.873423D+02 0.129428D+02 0.144008D+02 zx -0.199586D+01 -0.295756D+00 -0.329073D+00 zy -0.961115D+01 -0.142422D+01 -0.158466D+01 zz 0.107226D+03 0.158893D+02 0.176792D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15243944 -0.47486018 0.10446412 6 -1.36710693 -1.39096762 -2.37378658 6 0.88684059 -1.47413555 -4.20882332 6 3.11560699 -2.22214600 -2.49561246 6 2.46240343 -1.37026485 0.05186307 6 4.09623544 -1.47702893 2.26603190 6 6.93751163 -1.76183595 1.86628929 1 7.87038516 -1.90741627 3.69581428 1 7.39338361 -3.45559932 0.78552930 1 7.71249884 -0.12346982 0.88353730 1 3.60899720 0.08528271 3.53445458 1 3.32779273 -3.14183992 3.27968964 1 3.20317553 -4.30433147 -2.27223933 1 5.01708538 -1.68626773 -3.09090565 1 0.62318992 -2.79671749 -5.76054993 1 1.23935253 0.39289757 -5.01374183 1 -2.15612094 -3.27737756 -2.09566491 1 -2.88159050 -0.15019081 -3.00105642 1 0.11913706 1.60377683 0.01933434 1 -1.14174290 -0.81938471 1.87996156 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.569267D+00 0.144693D+01 0.482645D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.569267D+00 0.144693D+01 0.482645D+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 0.986640D+02 0.146205D+02 0.162675D+02 aniso 0.270866D+02 0.401382D+01 0.446598D+01 xx 0.106044D+03 0.157142D+02 0.174844D+02 yx -0.617368D+01 -0.914845D+00 -0.101790D+01 yy 0.846575D+02 0.125449D+02 0.139581D+02 zx 0.700952D+01 0.103870D+01 0.115571D+01 zy 0.316785D+01 0.469427D+00 0.522308D+00 zz 0.105290D+03 0.156024D+02 0.173600D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) 1-ethylcyclopentylium\\1,1\C,-0.0721138104, 0.2439142601,0.0895142431\C,-0.0044206505,0.1164684432,1.6215740994\C, 1.4959197917,-0.1045905879,1.8816285445\C,2.1723435642,0.7246783335,0. 7751167822\C,1.214308818,0.8015816867,-0.3277138878\C,1.4589559353,1.3 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THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 1 hours 24 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 3.9 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 14:57:18 2021.