Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556922/Gau-8059.inp" -scrdir="/scratch/webmo-13362/556922/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8060. 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 19-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------------------ C6H11O(+1) S-protonated 2-chlorocyclohexanone in water ------------------------------------------------------ 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 O 2 B14 1 A13 6 D12 0 H 15 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Cl 1 B17 2 A16 3 D15 0 Variables: B1 1.54413 B2 1.54268 B3 1.53169 B4 1.53652 B5 1.53252 B6 1.1167 B7 1.11543 B8 1.11602 B9 1.11686 B10 1.11549 B11 1.11653 B12 1.11466 B13 1.11501 B14 1.50314 B15 1.05009 B16 1.11468 B17 1.79981 A1 117.08534 A2 107.81449 A3 110.98857 A4 108.02938 A5 110.36382 A6 109.19328 A7 109.5465 A8 109.35546 A9 108.72659 A10 109.89741 A11 108.84856 A12 110.11699 A13 120.92226 A14 109.5653 A15 108.66074 A16 112.55958 D1 54.22836 D2 -53.68621 D3 -54.43769 D4 175.46823 D5 -66.13378 D6 62.69699 D7 179.50261 D8 66.53702 D9 -175.9224 D10 -66.01837 D11 175.6183 D12 105.34137 D13 110.34177 D14 65.52365 D15 -177.55465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 estimate D2E/DX2 ! ! R2 R(1,6) 1.5325 estimate D2E/DX2 ! ! R3 R(1,17) 1.1147 estimate D2E/DX2 ! ! R4 R(1,18) 1.7998 estimate D2E/DX2 ! ! R5 R(2,3) 1.5427 estimate D2E/DX2 ! ! R6 R(2,15) 1.5031 estimate D2E/DX2 ! ! R7 R(3,4) 1.5317 estimate D2E/DX2 ! ! R8 R(3,13) 1.1147 estimate D2E/DX2 ! ! R9 R(3,14) 1.115 estimate D2E/DX2 ! ! R10 R(4,5) 1.5365 estimate D2E/DX2 ! ! R11 R(4,11) 1.1155 estimate D2E/DX2 ! ! R12 R(4,12) 1.1165 estimate D2E/DX2 ! ! R13 R(5,6) 1.5373 estimate D2E/DX2 ! ! R14 R(5,9) 1.116 estimate D2E/DX2 ! ! R15 R(5,10) 1.1169 estimate D2E/DX2 ! ! R16 R(6,7) 1.1167 estimate D2E/DX2 ! ! R17 R(6,8) 1.1154 estimate D2E/DX2 ! ! R18 R(15,16) 1.0501 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.0294 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.6607 estimate D2E/DX2 ! ! A3 A(2,1,18) 112.5596 estimate D2E/DX2 ! ! A4 A(6,1,17) 110.5422 estimate D2E/DX2 ! ! A5 A(6,1,18) 111.1635 estimate D2E/DX2 ! ! A6 A(17,1,18) 105.8663 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.0853 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.9223 estimate D2E/DX2 ! ! A9 A(3,2,15) 118.864 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.8145 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.8486 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.117 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.7945 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.1254 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.1221 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.9886 estimate D2E/DX2 ! ! A17 A(3,4,11) 108.7266 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.8974 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.2747 estimate D2E/DX2 ! ! A20 A(5,4,12) 110.2665 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.6073 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.1378 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.4864 estimate D2E/DX2 ! ! A24 A(4,5,10) 109.3099 estimate D2E/DX2 ! ! A25 A(6,5,9) 109.5465 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.3555 estimate D2E/DX2 ! ! A27 A(9,5,10) 106.8622 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.6307 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.3638 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.1933 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.7705 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.9632 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.8596 estimate D2E/DX2 ! ! A34 A(2,15,16) 109.5653 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.4377 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 105.3414 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 65.5237 estimate D2E/DX2 ! ! D4 D(17,1,2,15) -134.6973 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -177.5547 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -17.7756 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 53.7818 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 175.4682 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -66.1338 estimate D2E/DX2 ! ! D10 D(17,1,6,5) -64.9887 estimate D2E/DX2 ! ! D11 D(17,1,6,7) 56.6977 estimate D2E/DX2 ! ! D12 D(17,1,6,8) 175.0957 estimate D2E/DX2 ! ! D13 D(18,1,6,5) 177.7438 estimate D2E/DX2 ! ! D14 D(18,1,6,7) -60.5698 estimate D2E/DX2 ! ! D15 D(18,1,6,8) 57.8282 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 54.2284 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -66.0184 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 175.6183 estimate D2E/DX2 ! ! D19 D(15,2,3,4) -105.9815 estimate D2E/DX2 ! ! D20 D(15,2,3,13) 133.7717 estimate D2E/DX2 ! ! D21 D(15,2,3,14) 15.4084 estimate D2E/DX2 ! ! D22 D(1,2,15,16) 110.3418 estimate D2E/DX2 ! ! D23 D(3,2,15,16) -90.2305 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -53.6862 estimate D2E/DX2 ! ! D25 D(2,3,4,11) 66.537 estimate D2E/DX2 ! ! D26 D(2,3,4,12) -175.9224 estimate D2E/DX2 ! ! D27 D(13,3,4,5) 65.3273 estimate D2E/DX2 ! ! D28 D(13,3,4,11) -174.4495 estimate D2E/DX2 ! ! D29 D(13,3,4,12) -56.9089 estimate D2E/DX2 ! ! D30 D(14,3,4,5) -174.4465 estimate D2E/DX2 ! ! D31 D(14,3,4,11) -54.2233 estimate D2E/DX2 ! ! D32 D(14,3,4,12) 63.3173 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 59.1765 estimate D2E/DX2 ! ! D34 D(3,4,5,9) -62.6333 estimate D2E/DX2 ! ! D35 D(3,4,5,10) -179.3784 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -60.7206 estimate D2E/DX2 ! ! D37 D(11,4,5,9) 177.4696 estimate D2E/DX2 ! ! D38 D(11,4,5,10) 60.7245 estimate D2E/DX2 ! ! D39 D(12,4,5,6) -178.8021 estimate D2E/DX2 ! ! D40 D(12,4,5,9) 59.388 estimate D2E/DX2 ! ! D41 D(12,4,5,10) -57.357 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -59.0784 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 178.8864 estimate D2E/DX2 ! ! D44 D(4,5,6,8) 60.975 estimate D2E/DX2 ! ! D45 D(9,5,6,1) 62.697 estimate D2E/DX2 ! ! D46 D(9,5,6,7) -59.3382 estimate D2E/DX2 ! ! D47 D(9,5,6,8) -177.2496 estimate D2E/DX2 ! ! D48 D(10,5,6,1) 179.5026 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 57.4674 estimate D2E/DX2 ! ! D50 D(10,5,6,8) -60.4439 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= 108 maximum allowed number of steps= 108. 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 1.544135 3 6 0 1.373496 0.000000 2.246545 4 6 0 2.178831 1.183158 1.700963 5 6 0 2.244287 1.143436 0.166354 6 6 0 0.847532 1.185467 -0.474323 7 1 0 0.941866 1.175186 -1.586987 8 1 0 0.343381 2.136715 -0.182528 9 1 0 2.776975 0.218556 -0.159732 10 1 0 2.845896 2.010092 -0.200199 11 1 0 1.686834 2.130696 2.024132 12 1 0 3.208601 1.173104 2.132380 13 1 0 1.889330 -0.963821 2.028780 14 1 0 1.239615 0.079990 3.350595 15 8 0 -1.210016 0.445701 2.316560 16 1 0 -1.647911 -0.381695 2.792336 17 1 0 0.437553 -0.961175 -0.356658 18 17 0 -1.660581 0.070916 -0.690488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544135 0.000000 3 C 2.633146 1.542683 0.000000 4 C 3.006733 2.484303 1.531694 0.000000 5 C 2.524271 2.870984 2.528422 1.536517 0.000000 6 C 1.532523 2.489541 3.014149 2.550339 1.537256 7 H 2.187853 3.474492 4.032782 3.512942 2.184380 8 H 2.171814 2.768542 3.395156 2.797443 2.172962 9 H 2.790138 3.265351 2.794224 2.179545 1.116016 10 H 3.489939 3.896446 3.492132 2.177891 1.116865 11 H 3.388567 2.759651 2.165066 1.115494 2.176413 12 H 4.027200 3.466601 2.181013 1.116534 2.189986 13 H 2.935041 2.175638 1.114656 2.191071 2.834635 14 H 3.573448 2.192337 1.115010 2.195539 3.504236 15 O 2.651271 1.503140 2.622611 3.522370 4.128248 16 H 3.264726 2.102215 3.093942 4.275958 4.936700 17 H 1.114681 2.174470 2.928568 3.444418 2.822625 18 Cl 1.799814 2.784977 4.223365 4.658026 4.139139 6 7 8 9 10 6 C 0.000000 7 H 1.116703 0.000000 8 H 1.115430 1.804225 0.000000 9 H 2.180971 2.513926 3.098747 0.000000 10 H 2.179129 2.499116 2.505778 1.793318 0.000000 11 H 2.800029 3.808957 2.583457 3.100637 2.511099 12 H 3.517058 4.355661 3.807470 2.520167 2.504601 13 H 3.459813 4.306600 4.110129 2.641120 3.837645 14 H 4.000725 5.066341 4.185248 3.834719 4.348973 15 O 3.545390 4.516682 3.393819 4.698906 5.023128 16 H 4.399351 5.320647 4.376921 5.353001 5.905100 17 H 2.188607 2.516361 3.104208 2.627439 3.827926 18 Cl 2.753105 2.965780 2.922569 4.471622 4.930428 11 12 13 14 15 11 H 0.000000 12 H 1.801243 0.000000 13 H 3.101139 2.513495 0.000000 14 H 2.482922 2.560439 1.805233 0.000000 15 O 3.363995 4.481876 3.416946 2.683965 0.000000 16 H 4.245323 5.141853 3.665237 2.977014 1.050094 17 H 4.097380 4.292919 2.792485 3.933325 3.440912 18 Cl 4.776719 5.735184 4.589876 4.974090 3.063627 16 17 18 16 H 0.000000 17 H 3.821141 0.000000 18 Cl 3.512133 2.361953 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.571126 -0.409654 0.464615 2 6 0 0.089837 0.970723 0.259582 3 6 0 1.603076 1.073726 0.541308 4 6 0 2.309250 0.001260 -0.293689 5 6 0 1.702472 -1.386319 -0.034204 6 6 0 0.203250 -1.435086 -0.370524 7 1 0 -0.191730 -2.463395 -0.187231 8 1 0 0.066964 -1.204240 -1.453261 9 1 0 1.854370 -1.664897 1.035756 10 1 0 2.244235 -2.146794 -0.647031 11 1 0 2.196407 0.256376 -1.373740 12 1 0 3.401093 -0.004274 -0.060245 13 1 0 1.778933 0.907538 1.629386 14 1 0 1.972931 2.093131 0.281944 15 8 0 -0.561612 2.019335 -0.598005 16 1 0 -0.904501 2.805692 0.007610 17 1 0 -0.523319 -0.670708 1.547241 18 17 0 -2.319002 -0.408883 0.035358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5181041 1.3118986 0.9467774 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 454.5193774059 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.571126 -0.409654 0.464615 2 C 2 1.9255 1.100 0.089837 0.970723 0.259582 3 C 3 1.9255 1.100 1.603076 1.073726 0.541308 4 C 4 1.9255 1.100 2.309250 0.001260 -0.293689 5 C 5 1.9255 1.100 1.702472 -1.386319 -0.034204 6 C 6 1.9255 1.100 0.203250 -1.435086 -0.370524 7 H 7 1.4430 1.100 -0.191730 -2.463395 -0.187231 8 H 8 1.4430 1.100 0.066964 -1.204240 -1.453261 9 H 9 1.4430 1.100 1.854370 -1.664897 1.035756 10 H 10 1.4430 1.100 2.244235 -2.146794 -0.647031 11 H 11 1.4430 1.100 2.196407 0.256376 -1.373740 12 H 12 1.4430 1.100 3.401093 -0.004274 -0.060245 13 H 13 1.4430 1.100 1.778933 0.907538 1.629386 14 H 14 1.4430 1.100 1.972931 2.093131 0.281944 15 O 15 1.7500 1.100 -0.561612 2.019335 -0.598005 16 H 16 1.4430 1.100 -0.904501 2.805692 0.007610 17 H 17 1.4430 1.100 -0.523319 -0.670708 1.547241 18 Cl 18 1.9735 1.100 -2.319002 -0.408883 0.035358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 4.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 843 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1378 834. Error on total polarization charges = 0.00696 SCF Done: E(RB3LYP) = -769.818215647 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0068 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57069 -19.26361 -10.42739 -10.32287 -10.26343 Alpha occ. eigenvalues -- -10.24176 -10.23524 -10.21925 -9.48711 -7.25163 Alpha occ. eigenvalues -- -7.24092 -7.24082 -1.07993 -0.92114 -0.86265 Alpha occ. eigenvalues -- -0.79293 -0.77450 -0.66616 -0.64786 -0.61150 Alpha occ. eigenvalues -- -0.55305 -0.51957 -0.51153 -0.48259 -0.47205 Alpha occ. eigenvalues -- -0.45993 -0.44764 -0.44269 -0.40483 -0.38094 Alpha occ. eigenvalues -- -0.37309 -0.36158 -0.35468 -0.33387 -0.32982 Alpha virt. eigenvalues -- -0.18866 -0.03119 0.00406 0.06688 0.08100 Alpha virt. eigenvalues -- 0.08778 0.10522 0.11840 0.12645 0.13596 Alpha virt. eigenvalues -- 0.14282 0.14758 0.15805 0.17258 0.18406 Alpha virt. eigenvalues -- 0.21250 0.21412 0.22530 0.24201 0.36211 Alpha virt. eigenvalues -- 0.40500 0.43250 0.43713 0.47633 0.48478 Alpha virt. eigenvalues -- 0.49069 0.50312 0.51144 0.53877 0.55543 Alpha virt. eigenvalues -- 0.56613 0.58982 0.59576 0.62893 0.66896 Alpha virt. eigenvalues -- 0.68805 0.71198 0.72319 0.73356 0.75259 Alpha virt. eigenvalues -- 0.76925 0.80484 0.81113 0.83716 0.84021 Alpha virt. eigenvalues -- 0.85367 0.87066 0.88171 0.88989 0.90455 Alpha virt. eigenvalues -- 0.90969 0.91806 0.94166 0.97667 0.99614 Alpha virt. eigenvalues -- 1.01118 1.03001 1.07821 1.11668 1.19221 Alpha virt. eigenvalues -- 1.24889 1.29127 1.32349 1.33687 1.35472 Alpha virt. eigenvalues -- 1.52337 1.53008 1.54248 1.60229 1.62956 Alpha virt. eigenvalues -- 1.65801 1.67356 1.70706 1.73498 1.78636 Alpha virt. eigenvalues -- 1.84135 1.85675 1.89797 1.91711 1.92107 Alpha virt. eigenvalues -- 1.94872 1.96072 2.01129 2.05157 2.11601 Alpha virt. eigenvalues -- 2.14740 2.22627 2.24869 2.27596 2.28497 Alpha virt. eigenvalues -- 2.31146 2.31941 2.32229 2.34878 2.50614 Alpha virt. eigenvalues -- 2.53891 2.57764 2.64283 2.65983 2.71628 Alpha virt. eigenvalues -- 2.77124 3.67798 4.00610 4.15684 4.17261 Alpha virt. eigenvalues -- 4.26393 4.42340 4.49462 4.50841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365236 0.269552 -0.059348 -0.010795 -0.035471 0.285489 2 C 0.269552 4.806281 0.336741 -0.025750 -0.017608 -0.024422 3 C -0.059348 0.336741 5.193582 0.313257 -0.049207 -0.010909 4 C -0.010795 -0.025750 0.313257 5.062255 0.363071 -0.045320 5 C -0.035471 -0.017608 -0.049207 0.363071 5.068194 0.336403 6 C 0.285489 -0.024422 -0.010909 -0.045320 0.336403 5.134523 7 H -0.029507 0.003656 -0.000036 0.003897 -0.025875 0.376367 8 H -0.041662 -0.007855 0.000012 -0.003885 -0.035692 0.378536 9 H -0.003676 -0.002215 -0.002597 -0.041002 0.377727 -0.040284 10 H 0.003890 0.000728 0.004253 -0.026163 0.366725 -0.025050 11 H -0.000140 -0.006088 -0.041319 0.378025 -0.038237 -0.003908 12 H 0.000059 0.003507 -0.026041 0.373439 -0.025943 0.003975 13 H 0.000423 -0.025482 0.352690 -0.026400 -0.003593 -0.000115 14 H 0.003053 -0.026052 0.361122 -0.024165 0.003930 -0.000064 15 O -0.047831 0.283955 -0.040967 0.000194 0.000009 0.000290 16 H 0.001559 -0.001999 -0.000094 0.000101 -0.000010 0.000055 17 H 0.357320 -0.031253 0.000474 -0.000005 -0.002043 -0.028110 18 Cl 0.242153 -0.051582 0.003495 -0.000181 0.005009 -0.054825 7 8 9 10 11 12 1 C -0.029507 -0.041662 -0.003676 0.003890 -0.000140 0.000059 2 C 0.003656 -0.007855 -0.002215 0.000728 -0.006088 0.003507 3 C -0.000036 0.000012 -0.002597 0.004253 -0.041319 -0.026041 4 C 0.003897 -0.003885 -0.041002 -0.026163 0.378025 0.373439 5 C -0.025875 -0.035692 0.377727 0.366725 -0.038237 -0.025943 6 C 0.376367 0.378536 -0.040284 -0.025050 -0.003908 0.003975 7 H 0.484869 -0.025044 -0.003071 -0.001977 -0.000028 -0.000123 8 H -0.025044 0.516343 0.004523 -0.003219 0.004466 -0.000041 9 H -0.003071 0.004523 0.547474 -0.026044 0.004632 -0.003183 10 H -0.001977 -0.003219 -0.026044 0.515511 -0.003004 -0.001624 11 H -0.000028 0.004466 0.004632 -0.003004 0.531721 -0.025689 12 H -0.000123 -0.000041 -0.003183 -0.001624 -0.025689 0.493776 13 H -0.000028 0.000065 0.003639 0.000055 0.004236 -0.005048 14 H 0.000008 -0.000026 -0.000009 -0.000119 -0.003000 -0.002123 15 O -0.000029 0.000679 -0.000002 -0.000000 0.001065 -0.000029 16 H 0.000000 -0.000021 -0.000000 0.000000 -0.000027 -0.000001 17 H -0.005249 0.004015 0.003476 0.000040 0.000066 -0.000037 18 Cl -0.001386 0.001208 -0.000027 -0.000126 -0.000048 0.000007 13 14 15 16 17 18 1 C 0.000423 0.003053 -0.047831 0.001559 0.357320 0.242153 2 C -0.025482 -0.026052 0.283955 -0.001999 -0.031253 -0.051582 3 C 0.352690 0.361122 -0.040967 -0.000094 0.000474 0.003495 4 C -0.026400 -0.024165 0.000194 0.000101 -0.000005 -0.000181 5 C -0.003593 0.003930 0.000009 -0.000010 -0.002043 0.005009 6 C -0.000115 -0.000064 0.000290 0.000055 -0.028110 -0.054825 7 H -0.000028 0.000008 -0.000029 0.000000 -0.005249 -0.001386 8 H 0.000065 -0.000026 0.000679 -0.000021 0.004015 0.001208 9 H 0.003639 -0.000009 -0.000002 -0.000000 0.003476 -0.000027 10 H 0.000055 -0.000119 -0.000000 0.000000 0.000040 -0.000126 11 H 0.004236 -0.003000 0.001065 -0.000027 0.000066 -0.000048 12 H -0.005048 -0.002123 -0.000029 -0.000001 -0.000037 0.000007 13 H 0.461080 -0.020323 0.001693 -0.000248 0.000267 -0.000074 14 H -0.020323 0.467569 0.000426 0.000371 -0.000069 -0.000085 15 O 0.001693 0.000426 8.125579 0.219909 0.001167 0.003821 16 H -0.000248 0.000371 0.219909 0.275302 -0.000190 0.000146 17 H 0.000267 -0.000069 0.001167 -0.000190 0.437840 -0.038671 18 Cl -0.000074 -0.000085 0.003821 0.000146 -0.038671 16.884261 Mulliken charges: 1 1 C -0.300305 2 C 0.515886 3 C -0.335106 4 C -0.290573 5 C -0.287389 6 C -0.282632 7 H 0.223557 8 H 0.207600 9 H 0.180640 10 H 0.196124 11 H 0.197277 12 H 0.215117 13 H 0.257162 14 H 0.239555 15 O -0.549931 16 H 0.505148 17 H 0.300963 18 Cl 0.006907 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000658 2 C 0.515886 3 C 0.161611 4 C 0.121820 5 C 0.089375 6 C 0.148525 15 O -0.044783 18 Cl 0.006907 Electronic spatial extent (au): = 1218.4310 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2955 Y= 3.0481 Z= 2.9622 Tot= 6.0430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5210 YY= -36.3013 ZZ= -49.6268 XY= -2.5326 XZ= -0.3355 YZ= 3.8021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7046 YY= 7.5151 ZZ= -5.8104 XY= -2.5326 XZ= -0.3355 YZ= 3.8021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7365 YYY= 38.8745 ZZZ= 4.3047 XYY= -6.9932 XXY= 8.9627 XXZ= 0.6327 XZZ= 1.5697 YZZ= 0.5403 YYZ= 5.9230 XYZ= 1.1005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.6829 YYYY= -338.8786 ZZZZ= -115.1170 XXXY= -3.6353 XXXZ= 9.5469 YYYX= -38.7706 YYYZ= 12.5394 ZZZX= 2.9117 ZZZY= -2.3600 XXYY= -210.0424 XXZZ= -171.5453 YYZZ= -101.1863 XXYZ= 5.3331 YYXZ= -3.3960 ZZXY= 0.7658 N-N= 4.545193774059D+02 E-N=-2.707752083807D+03 KE= 7.646091803846D+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 -0.020036272 -0.016954937 0.025813926 2 6 -0.034076916 0.037520421 0.037661491 3 6 -0.038671555 -0.025226303 0.014644203 4 6 0.010710561 0.026627548 -0.012065254 5 6 0.013021634 -0.002431151 -0.003927692 6 6 0.015208106 0.026587716 -0.005886851 7 1 -0.006515925 -0.004245910 0.014395523 8 1 0.003347615 -0.011432151 -0.005141314 9 1 -0.004103042 0.010397480 0.002610686 10 1 -0.008425966 -0.009741248 0.003563247 11 1 0.007086528 -0.009981248 -0.001790758 12 1 -0.014827276 -0.003753244 -0.001483637 13 1 -0.005012743 0.009118317 -0.001923459 14 1 -0.001686490 -0.002001629 -0.014705420 15 8 0.061174355 -0.069996810 -0.042301985 16 1 0.024727821 0.036724472 -0.018288460 17 1 -0.001740908 0.009580769 0.008257548 18 17 -0.000179528 -0.000792093 0.000568204 ------------------------------------------------------------------- Cartesian Forces: Max 0.069996810 RMS 0.021161912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110161917 RMS 0.013997488 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00319 0.00327 0.00522 0.00548 0.01088 Eigenvalues --- 0.02256 0.02503 0.04093 0.04344 0.04623 Eigenvalues --- 0.04933 0.04997 0.05547 0.05975 0.06206 Eigenvalues --- 0.06819 0.07929 0.08001 0.08117 0.08199 Eigenvalues --- 0.08595 0.09205 0.10633 0.12065 0.13800 Eigenvalues --- 0.16000 0.16392 0.17778 0.22669 0.23184 Eigenvalues --- 0.26131 0.27178 0.27407 0.28077 0.28542 Eigenvalues --- 0.28579 0.29231 0.31884 0.31901 0.31918 Eigenvalues --- 0.31971 0.32025 0.32032 0.32050 0.32075 Eigenvalues --- 0.32109 0.32112 0.39864 RFO step: Lambda=-5.57179001D-02 EMin= 3.18560211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.04899894 RMS(Int)= 0.00299915 Iteration 2 RMS(Cart)= 0.00362451 RMS(Int)= 0.00013941 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00013937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91799 -0.03437 0.00000 -0.08126 -0.08112 2.83687 R2 2.89605 0.01262 0.00000 0.02846 0.02850 2.92455 R3 2.10644 -0.01159 0.00000 -0.02400 -0.02400 2.08244 R4 3.40116 -0.00008 0.00000 -0.00021 -0.00021 3.40095 R5 2.91525 -0.04042 0.00000 -0.09492 -0.09474 2.82051 R6 2.84052 -0.11016 0.00000 -0.22855 -0.22855 2.61198 R7 2.89448 0.01628 0.00000 0.03646 0.03641 2.93089 R8 2.10639 -0.00982 0.00000 -0.02035 -0.02035 2.08605 R9 2.10706 -0.01450 0.00000 -0.03007 -0.03007 2.07699 R10 2.90360 -0.00576 0.00000 -0.01144 -0.01157 2.89203 R11 2.10798 -0.01212 0.00000 -0.02517 -0.02517 2.08281 R12 2.10994 -0.01421 0.00000 -0.02959 -0.02959 2.08035 R13 2.90499 -0.00360 0.00000 -0.00653 -0.00672 2.89828 R14 2.10897 -0.01134 0.00000 -0.02358 -0.02358 2.08538 R15 2.11057 -0.01326 0.00000 -0.02764 -0.02764 2.08293 R16 2.11026 -0.01486 0.00000 -0.03095 -0.03095 2.07931 R17 2.10786 -0.01260 0.00000 -0.02616 -0.02616 2.08170 R18 1.98439 -0.04753 0.00000 -0.08165 -0.08165 1.90274 A1 1.88547 -0.00095 0.00000 -0.00713 -0.00696 1.87851 A2 1.89649 -0.00336 0.00000 -0.01959 -0.01977 1.87671 A3 1.96454 0.00090 0.00000 0.00555 0.00555 1.97008 A4 1.92933 0.00039 0.00000 -0.00071 -0.00088 1.92845 A5 1.94017 0.00204 0.00000 0.01268 0.01251 1.95268 A6 1.84772 0.00089 0.00000 0.00864 0.00866 1.85638 A7 2.04352 0.01467 0.00000 0.03993 0.04010 2.08363 A8 2.11049 -0.01157 0.00000 -0.02764 -0.02813 2.08236 A9 2.07457 -0.00192 0.00000 -0.00121 -0.00146 2.07311 A10 1.88172 -0.00192 0.00000 -0.01059 -0.01040 1.87132 A11 1.89977 -0.00055 0.00000 -0.00566 -0.00580 1.89397 A12 1.92190 -0.00112 0.00000 -0.00670 -0.00672 1.91518 A13 1.93373 -0.00060 0.00000 -0.00537 -0.00557 1.92816 A14 1.93950 0.00313 0.00000 0.01834 0.01828 1.95778 A15 1.88709 0.00098 0.00000 0.00937 0.00936 1.89645 A16 1.93712 -0.00088 0.00000 -0.00224 -0.00238 1.93473 A17 1.89764 0.00082 0.00000 0.00297 0.00298 1.90061 A18 1.91807 -0.00395 0.00000 -0.02258 -0.02247 1.89560 A19 1.90720 0.00058 0.00000 0.00840 0.00842 1.91562 A20 1.92451 0.00386 0.00000 0.01532 0.01526 1.93977 A21 1.87810 -0.00042 0.00000 -0.00182 -0.00199 1.87611 A22 1.95717 -0.00905 0.00000 -0.01890 -0.01922 1.93796 A23 1.91090 0.00258 0.00000 0.00383 0.00393 1.91483 A24 1.90782 0.00369 0.00000 0.01102 0.01107 1.91889 A25 1.91195 0.00293 0.00000 0.00521 0.00527 1.91721 A26 1.90861 0.00186 0.00000 0.00127 0.00145 1.91006 A27 1.86510 -0.00164 0.00000 -0.00158 -0.00167 1.86342 A28 1.93087 -0.00142 0.00000 -0.00217 -0.00217 1.92870 A29 1.92621 -0.00432 0.00000 -0.02502 -0.02501 1.90120 A30 1.90578 -0.00021 0.00000 -0.00470 -0.00470 1.90108 A31 1.91586 0.00451 0.00000 0.01895 0.01891 1.93477 A32 1.90177 0.00179 0.00000 0.01367 0.01357 1.91534 A33 1.88251 -0.00027 0.00000 -0.00032 -0.00069 1.88181 A34 1.91228 -0.00527 0.00000 -0.01908 -0.01908 1.89320 D1 -0.95012 -0.00039 0.00000 -0.00718 -0.00731 -0.95742 D2 1.83855 0.00310 0.00000 0.02761 0.02735 1.86590 D3 1.14360 -0.00239 0.00000 -0.02332 -0.02319 1.12041 D4 -2.35091 0.00111 0.00000 0.01148 0.01146 -2.33945 D5 -3.09891 -0.00290 0.00000 -0.02188 -0.02191 -3.12082 D6 -0.31024 0.00060 0.00000 0.01292 0.01275 -0.29750 D7 0.93867 -0.00249 0.00000 -0.00968 -0.00977 0.92890 D8 3.06250 -0.00066 0.00000 -0.00405 -0.00410 3.05840 D9 -1.15425 -0.00369 0.00000 -0.02223 -0.02219 -1.17645 D10 -1.13427 0.00194 0.00000 0.01882 0.01873 -1.11554 D11 0.98956 0.00377 0.00000 0.02446 0.02440 1.01396 D12 3.05600 0.00074 0.00000 0.00627 0.00630 3.06230 D13 3.10221 -0.00068 0.00000 0.00069 0.00061 3.10282 D14 -1.05714 0.00115 0.00000 0.00632 0.00627 -1.05087 D15 1.00929 -0.00188 0.00000 -0.01186 -0.01182 0.99747 D16 0.94646 -0.00002 0.00000 0.00900 0.00925 0.95571 D17 -1.15224 0.00212 0.00000 0.02485 0.02506 -1.12718 D18 3.06512 0.00192 0.00000 0.02078 0.02107 3.08619 D19 -1.84973 -0.00132 0.00000 -0.01928 -0.01957 -1.86930 D20 2.33476 0.00082 0.00000 -0.00343 -0.00376 2.33099 D21 0.26893 0.00062 0.00000 -0.00750 -0.00775 0.26118 D22 1.92583 0.00154 0.00000 0.04353 0.04386 1.96969 D23 -1.57482 0.00831 0.00000 0.08690 0.08657 -1.48825 D24 -0.93700 0.00104 0.00000 0.00101 0.00096 -0.93604 D25 1.16129 0.00173 0.00000 0.01191 0.01182 1.17311 D26 -3.07043 -0.00055 0.00000 -0.00144 -0.00151 -3.07193 D27 1.14018 -0.00115 0.00000 -0.01546 -0.01543 1.12475 D28 -3.04472 -0.00046 0.00000 -0.00456 -0.00457 -3.04928 D29 -0.99325 -0.00274 0.00000 -0.01791 -0.01789 -1.01114 D30 -3.04467 0.00176 0.00000 0.00496 0.00498 -3.03968 D31 -0.94637 0.00246 0.00000 0.01586 0.01584 -0.93053 D32 1.10510 0.00017 0.00000 0.00251 0.00251 1.10761 D33 1.03283 0.00085 0.00000 0.00120 0.00118 1.03401 D34 -1.09316 0.00139 0.00000 0.00455 0.00458 -1.08858 D35 -3.13074 -0.00022 0.00000 -0.00204 -0.00211 -3.13285 D36 -1.05977 0.00001 0.00000 -0.00649 -0.00647 -1.06624 D37 3.09743 0.00055 0.00000 -0.00314 -0.00307 3.09436 D38 1.05984 -0.00106 0.00000 -0.00974 -0.00976 1.05009 D39 -3.12069 -0.00211 0.00000 -0.01844 -0.01852 -3.13921 D40 1.03652 -0.00158 0.00000 -0.01509 -0.01513 1.02139 D41 -1.00107 -0.00318 0.00000 -0.02169 -0.02182 -1.02288 D42 -1.03111 -0.00042 0.00000 0.00266 0.00263 -1.02848 D43 3.12216 0.00293 0.00000 0.02283 0.02292 -3.13811 D44 1.06421 -0.00042 0.00000 0.00419 0.00412 1.06833 D45 1.09427 -0.00117 0.00000 -0.00149 -0.00156 1.09271 D46 -1.03565 0.00218 0.00000 0.01868 0.01873 -1.01692 D47 -3.09359 -0.00116 0.00000 0.00004 -0.00007 -3.09366 D48 3.13291 -0.00040 0.00000 0.00031 0.00029 3.13321 D49 1.00300 0.00295 0.00000 0.02049 0.02058 1.02358 D50 -1.05495 -0.00040 0.00000 0.00185 0.00178 -1.05317 Item Value Threshold Converged? Maximum Force 0.110162 0.000450 NO RMS Force 0.013997 0.000300 NO Maximum Displacement 0.317797 0.001800 NO RMS Displacement 0.052099 0.001200 NO Predicted change in Energy=-2.953458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010643 0.008326 0.032648 2 6 0 0.017557 0.019231 1.533552 3 6 0 1.331422 0.001070 2.241459 4 6 0 2.162537 1.192208 1.697481 5 6 0 2.247748 1.144575 0.170201 6 6 0 0.850877 1.195418 -0.460994 7 1 0 0.915462 1.157430 -1.558766 8 1 0 0.351972 2.137996 -0.185063 9 1 0 2.768059 0.223866 -0.145021 10 1 0 2.848366 1.991654 -0.199454 11 1 0 1.686376 2.134189 2.014869 12 1 0 3.164492 1.158250 2.152296 13 1 0 1.836090 -0.955265 2.019411 14 1 0 1.169357 0.069524 3.326386 15 8 0 -1.107309 0.421891 2.228544 16 1 0 -1.479740 -0.373454 2.721031 17 1 0 0.423456 -0.948191 -0.300507 18 17 0 -1.680388 0.067609 -0.636209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501208 0.000000 3 C 2.584577 1.492550 0.000000 4 C 2.982609 2.450243 1.550959 0.000000 5 C 2.531859 2.845853 2.537197 1.530397 0.000000 6 C 1.547606 2.460905 2.993434 2.525763 1.533702 7 H 2.170417 3.415284 3.993983 3.487055 2.182769 8 H 2.171262 2.748570 3.378429 2.777882 2.169577 9 H 2.792706 3.228738 2.794432 2.167754 1.103537 10 H 3.487318 3.860990 3.495940 2.169755 1.102238 11 H 3.365763 2.736727 2.174289 1.102176 2.167319 12 H 3.987068 3.403441 2.169599 1.100874 2.183874 13 H 2.878568 2.119614 1.103889 2.195870 2.828139 14 H 3.499264 2.131531 1.099098 2.213630 3.504307 15 O 2.489110 1.382198 2.474806 3.401075 4.001932 16 H 3.087297 1.950949 2.876263 4.094525 4.765009 17 H 1.101979 2.112920 2.861309 3.405534 2.815897 18 Cl 1.799704 2.755580 4.166102 4.634534 4.152157 6 7 8 9 10 6 C 0.000000 7 H 1.100326 0.000000 8 H 1.101589 1.779351 0.000000 9 H 2.172404 2.510445 3.082689 0.000000 10 H 2.166184 2.505948 2.500721 1.770447 0.000000 11 H 2.776553 3.784076 2.573003 3.079691 2.504748 12 H 3.490484 4.339368 3.785950 2.511552 2.515000 13 H 3.427607 4.256100 4.078060 2.635086 3.825231 14 H 3.964002 5.011258 4.156557 3.824962 4.352608 15 O 3.415619 4.356184 3.301517 4.548791 4.899662 16 H 4.244811 5.137826 4.255341 5.158957 5.731968 17 H 2.191689 2.501784 3.089172 2.625844 3.812228 18 Cl 2.776681 2.962644 2.936073 4.478210 4.939870 11 12 13 14 15 11 H 0.000000 12 H 1.776562 0.000000 13 H 3.093083 2.499851 0.000000 14 H 2.500046 2.558198 1.789667 0.000000 15 O 3.283641 4.335472 3.256362 2.551985 0.000000 16 H 4.100150 4.923258 3.438823 2.753252 1.006887 17 H 4.056722 4.238704 2.716174 3.840112 3.258291 18 Cl 4.757528 5.695448 4.523739 4.880903 2.942915 16 17 18 16 H 0.000000 17 H 3.616928 0.000000 18 Cl 3.392029 2.360234 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.567548 -0.377373 0.456728 2 6 0 0.089797 0.952414 0.226101 3 6 0 1.546861 1.108056 0.509729 4 6 0 2.291366 0.013324 -0.298199 5 6 0 1.716065 -1.372361 0.003497 6 6 0 0.224210 -1.437202 -0.346369 7 1 0 -0.187093 -2.433469 -0.125018 8 1 0 0.085794 -1.246829 -1.422519 9 1 0 1.861290 -1.611308 1.071021 10 1 0 2.261214 -2.139008 -0.570953 11 1 0 2.190378 0.232590 -1.373613 12 1 0 3.362819 0.061045 -0.049935 13 1 0 1.710269 0.967277 1.592342 14 1 0 1.872513 2.120872 0.233739 15 8 0 -0.534362 1.884838 -0.581043 16 1 0 -0.815584 2.664458 -0.009265 17 1 0 -0.513318 -0.591608 1.536321 18 17 0 -2.315171 -0.377875 0.026900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6763771 1.3329905 0.9740371 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0635040741 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.567548 -0.377373 0.456728 2 C 2 1.9255 1.100 0.089797 0.952414 0.226101 3 C 3 1.9255 1.100 1.546861 1.108056 0.509729 4 C 4 1.9255 1.100 2.291366 0.013324 -0.298199 5 C 5 1.9255 1.100 1.716065 -1.372361 0.003497 6 C 6 1.9255 1.100 0.224210 -1.437202 -0.346369 7 H 7 1.4430 1.100 -0.187093 -2.433469 -0.125018 8 H 8 1.4430 1.100 0.085794 -1.246829 -1.422519 9 H 9 1.4430 1.100 1.861290 -1.611308 1.071021 10 H 10 1.4430 1.100 2.261214 -2.139008 -0.570953 11 H 11 1.4430 1.100 2.190378 0.232590 -1.373613 12 H 12 1.4430 1.100 3.362819 0.061045 -0.049935 13 H 13 1.4430 1.100 1.710269 0.967277 1.592342 14 H 14 1.4430 1.100 1.872513 2.120872 0.233739 15 O 15 1.7500 1.100 -0.534362 1.884838 -0.581043 16 H 16 1.4430 1.100 -0.815584 2.664458 -0.009265 17 H 17 1.4430 1.100 -0.513318 -0.591608 1.536321 18 Cl 18 1.9735 1.100 -2.315171 -0.377875 0.026900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.80D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 0.010020 0.002139 -0.001355 Ang= 1.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5655387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1350 1181. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1365 464. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -769.851566789 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0062 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 -0.010944776 -0.008688933 0.012858194 2 6 -0.027044772 0.034528855 0.024493489 3 6 -0.019547189 -0.021158590 0.005777119 4 6 0.007185454 0.014157023 -0.007549512 5 6 0.004151823 -0.003657526 -0.000571659 6 6 0.010244858 0.012866513 -0.005124390 7 1 -0.003321106 -0.002645638 0.004816892 8 1 0.000165099 -0.004519359 -0.001899930 9 1 -0.000955621 0.004226539 0.000459676 10 1 -0.003873366 -0.002478073 0.001597473 11 1 0.002430213 -0.003921996 0.000207241 12 1 -0.005641698 -0.002787040 0.000574363 13 1 0.001271829 0.004879326 -0.001591242 14 1 0.000332087 0.000364699 -0.005098116 15 8 0.035769650 -0.045720454 -0.031047877 16 1 0.007453864 0.020498161 0.000854640 17 1 0.001155937 0.004160874 0.001577241 18 17 0.001167714 -0.000104381 -0.000333602 ------------------------------------------------------------------- Cartesian Forces: Max 0.045720454 RMS 0.013222056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057699736 RMS 0.006851995 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.34D-02 DEPred=-2.95D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8716D-01 Trust test= 1.13D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00312 0.00518 0.00552 0.01047 Eigenvalues --- 0.02260 0.02476 0.04140 0.04370 0.04620 Eigenvalues --- 0.04916 0.04990 0.05586 0.05984 0.06259 Eigenvalues --- 0.06757 0.07869 0.07975 0.08027 0.08122 Eigenvalues --- 0.08561 0.09142 0.10538 0.11987 0.13888 Eigenvalues --- 0.15154 0.16443 0.17781 0.22626 0.23475 Eigenvalues --- 0.25889 0.26300 0.27208 0.28052 0.28125 Eigenvalues --- 0.28534 0.29366 0.29678 0.31889 0.31910 Eigenvalues --- 0.31953 0.31990 0.32028 0.32055 0.32094 Eigenvalues --- 0.32111 0.33133 0.40276 RFO step: Lambda=-1.11632594D-02 EMin= 3.04677581D-03 Quartic linear search produced a step of 0.58370. Iteration 1 RMS(Cart)= 0.03855931 RMS(Int)= 0.03505027 Iteration 2 RMS(Cart)= 0.03119701 RMS(Int)= 0.00708407 Iteration 3 RMS(Cart)= 0.00739456 RMS(Int)= 0.00032569 Iteration 4 RMS(Cart)= 0.00018950 RMS(Int)= 0.00026286 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83687 -0.01096 -0.04735 0.00240 -0.04493 2.79194 R2 2.92455 0.00748 0.01664 0.01701 0.03381 2.95836 R3 2.08244 -0.00364 -0.01401 0.00086 -0.01315 2.06929 R4 3.40095 -0.00096 -0.00012 -0.00528 -0.00540 3.39555 R5 2.82051 -0.01398 -0.05530 -0.00302 -0.05812 2.76239 R6 2.61198 -0.05770 -0.13340 -0.09928 -0.23269 2.37929 R7 2.93089 0.00936 0.02125 0.01883 0.03990 2.97079 R8 2.08605 -0.00332 -0.01188 -0.00036 -0.01224 2.07381 R9 2.07699 -0.00506 -0.01755 -0.00125 -0.01881 2.05819 R10 2.89203 -0.00230 -0.00675 0.00016 -0.00659 2.88544 R11 2.08281 -0.00435 -0.01469 -0.00160 -0.01630 2.06652 R12 2.08035 -0.00481 -0.01727 -0.00050 -0.01777 2.06258 R13 2.89828 -0.00167 -0.00392 0.00002 -0.00410 2.89417 R14 2.08538 -0.00411 -0.01377 -0.00166 -0.01543 2.06995 R15 2.08293 -0.00455 -0.01613 -0.00077 -0.01690 2.06602 R16 2.07931 -0.00491 -0.01806 0.00001 -0.01806 2.06126 R17 2.08170 -0.00441 -0.01527 -0.00117 -0.01644 2.06527 R18 1.90274 -0.01854 -0.04766 -0.01420 -0.06186 1.84088 A1 1.87851 0.00101 -0.00406 0.00701 0.00309 1.88160 A2 1.87671 -0.00048 -0.01154 0.02675 0.01497 1.89169 A3 1.97008 0.00079 0.00324 0.01038 0.01369 1.98377 A4 1.92845 -0.00197 -0.00051 -0.02665 -0.02717 1.90127 A5 1.95268 -0.00039 0.00730 -0.01238 -0.00543 1.94725 A6 1.85638 0.00093 0.00506 -0.00479 -0.00006 1.85632 A7 2.08363 0.00313 0.02341 -0.02005 0.00283 2.08646 A8 2.08236 -0.00424 -0.01642 0.00762 -0.00987 2.07249 A9 2.07311 0.00204 -0.00085 0.02448 0.02305 2.09616 A10 1.87132 -0.00017 -0.00607 -0.00326 -0.00916 1.86216 A11 1.89397 0.00193 -0.00338 0.04336 0.03984 1.93381 A12 1.91518 -0.00043 -0.00392 0.01145 0.00719 1.92237 A13 1.92816 -0.00286 -0.00325 -0.03019 -0.03362 1.89454 A14 1.95778 0.00030 0.01067 -0.02225 -0.01152 1.94626 A15 1.89645 0.00127 0.00546 0.00340 0.00807 1.90452 A16 1.93473 -0.00088 -0.00139 -0.00650 -0.00809 1.92664 A17 1.90061 -0.00010 0.00174 -0.00998 -0.00825 1.89237 A18 1.89560 -0.00230 -0.01311 -0.00496 -0.01779 1.87781 A19 1.91562 0.00127 0.00491 0.00743 0.01240 1.92802 A20 1.93977 0.00212 0.00891 0.00897 0.01764 1.95741 A21 1.87611 -0.00015 -0.00116 0.00489 0.00328 1.87939 A22 1.93796 -0.00238 -0.01122 0.00603 -0.00541 1.93255 A23 1.91483 0.00058 0.00229 0.00069 0.00314 1.91797 A24 1.91889 0.00124 0.00646 -0.00323 0.00319 1.92208 A25 1.91721 0.00077 0.00307 -0.00019 0.00284 1.92006 A26 1.91006 0.00022 0.00085 -0.00341 -0.00235 1.90772 A27 1.86342 -0.00033 -0.00098 -0.00018 -0.00123 1.86220 A28 1.92870 -0.00139 -0.00127 -0.00717 -0.00834 1.92037 A29 1.90120 -0.00178 -0.01460 0.00506 -0.00958 1.89162 A30 1.90108 -0.00087 -0.00274 -0.01320 -0.01586 1.88522 A31 1.93477 0.00231 0.01104 0.00807 0.01908 1.95385 A32 1.91534 0.00185 0.00792 0.00303 0.01061 1.92595 A33 1.88181 -0.00016 -0.00040 0.00412 0.00320 1.88501 A34 1.89320 0.01246 -0.01114 0.13225 0.12111 2.01431 D1 -0.95742 -0.00103 -0.00426 -0.02544 -0.02968 -0.98710 D2 1.86590 0.00257 0.01596 0.02127 0.03663 1.90253 D3 1.12041 -0.00307 -0.01354 -0.03867 -0.05204 1.06837 D4 -2.33945 0.00053 0.00669 0.00804 0.01427 -2.32519 D5 -3.12082 -0.00178 -0.01279 -0.02166 -0.03426 3.12811 D6 -0.29750 0.00181 0.00744 0.02505 0.03204 -0.26545 D7 0.92890 -0.00068 -0.00570 0.00230 -0.00357 0.92533 D8 3.05840 0.00014 -0.00239 0.01108 0.00857 3.06697 D9 -1.17645 -0.00155 -0.01296 0.01142 -0.00159 -1.17804 D10 -1.11554 0.00039 0.01093 -0.01927 -0.00841 -1.12395 D11 1.01396 0.00121 0.01424 -0.01049 0.00373 1.01769 D12 3.06230 -0.00048 0.00368 -0.01015 -0.00643 3.05587 D13 3.10282 0.00077 0.00035 0.01219 0.01234 3.11516 D14 -1.05087 0.00159 0.00366 0.02097 0.02448 -1.02638 D15 0.99747 -0.00010 -0.00690 0.02131 0.01432 1.01179 D16 0.95571 0.00093 0.00540 0.03233 0.03787 0.99358 D17 -1.12718 0.00336 0.01463 0.04638 0.06161 -1.06558 D18 3.08619 0.00094 0.01230 0.01004 0.02246 3.10864 D19 -1.86930 -0.00150 -0.01142 -0.01111 -0.02328 -1.89258 D20 2.33099 0.00093 -0.00220 0.00294 0.00045 2.33144 D21 0.26118 -0.00150 -0.00452 -0.03340 -0.03870 0.22248 D22 1.96969 0.00665 0.02560 0.39864 0.42439 2.39408 D23 -1.48825 0.01043 0.05053 0.43696 0.48734 -1.00091 D24 -0.93604 -0.00067 0.00056 -0.02267 -0.02226 -0.95830 D25 1.17311 0.00029 0.00690 -0.02399 -0.01726 1.15585 D26 -3.07193 -0.00122 -0.00088 -0.02639 -0.02739 -3.09933 D27 1.12475 -0.00002 -0.00900 0.01088 0.00174 1.12649 D28 -3.04928 0.00094 -0.00267 0.00956 0.00675 -3.04254 D29 -1.01114 -0.00057 -0.01044 0.00715 -0.00339 -1.01453 D30 -3.03968 -0.00021 0.00291 -0.02132 -0.01840 -3.05809 D31 -0.93053 0.00075 0.00925 -0.02264 -0.01340 -0.94393 D32 1.10761 -0.00076 0.00147 -0.02505 -0.02353 1.08408 D33 1.03401 0.00029 0.00069 0.00081 0.00136 1.03536 D34 -1.08858 0.00049 0.00267 -0.00338 -0.00076 -1.08934 D35 -3.13285 -0.00017 -0.00123 -0.00167 -0.00302 -3.13587 D36 -1.06624 0.00015 -0.00377 0.01255 0.00880 -1.05744 D37 3.09436 0.00035 -0.00179 0.00836 0.00668 3.10104 D38 1.05009 -0.00031 -0.00570 0.01007 0.00442 1.05451 D39 -3.13921 -0.00179 -0.01081 -0.00383 -0.01490 3.12908 D40 1.02139 -0.00159 -0.00883 -0.00802 -0.01701 1.00438 D41 -1.02288 -0.00225 -0.01273 -0.00631 -0.01927 -1.04216 D42 -1.02848 0.00051 0.00154 0.01246 0.01388 -1.01460 D43 -3.13811 0.00214 0.01338 0.00552 0.01896 -3.11916 D44 1.06833 -0.00026 0.00240 -0.00651 -0.00430 1.06403 D45 1.09271 0.00019 -0.00091 0.01718 0.01616 1.10887 D46 -1.01692 0.00182 0.01093 0.01024 0.02124 -0.99568 D47 -3.09366 -0.00058 -0.00004 -0.00179 -0.00202 -3.09568 D48 3.13321 0.00036 0.00017 0.01486 0.01495 -3.13503 D49 1.02358 0.00199 0.01201 0.00792 0.02003 1.04360 D50 -1.05317 -0.00041 0.00104 -0.00411 -0.00323 -1.05640 Item Value Threshold Converged? Maximum Force 0.057700 0.000450 NO RMS Force 0.006852 0.000300 NO Maximum Displacement 0.397516 0.001800 NO RMS Displacement 0.073415 0.001200 NO Predicted change in Energy=-2.158459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015254 0.003610 0.032867 2 6 0 0.000523 0.020640 1.510118 3 6 0 1.278497 -0.030016 2.217970 4 6 0 2.128760 1.187722 1.702618 5 6 0 2.243611 1.150099 0.180500 6 6 0 0.857652 1.202298 -0.469098 7 1 0 0.915352 1.153833 -1.557263 8 1 0 0.345996 2.129461 -0.198933 9 1 0 2.769690 0.241295 -0.131204 10 1 0 2.840396 1.995293 -0.172746 11 1 0 1.641241 2.111425 2.026590 12 1 0 3.104025 1.138969 2.190253 13 1 0 1.817624 -0.956553 1.983056 14 1 0 1.114083 0.024246 3.293267 15 8 0 -1.048132 0.352086 2.123073 16 1 0 -1.269384 -0.194272 2.898644 17 1 0 0.438772 -0.933241 -0.306607 18 17 0 -1.667764 0.049431 -0.671241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477433 0.000000 3 C 2.539606 1.461793 0.000000 4 C 2.964285 2.434858 1.572075 0.000000 5 C 2.537460 2.841656 2.544681 1.526909 0.000000 6 C 1.565499 2.459326 2.985974 2.516402 1.531530 7 H 2.171993 3.395566 3.973129 3.478553 2.187260 8 H 2.168749 2.736299 3.372584 2.771465 2.168886 9 H 2.799880 3.226595 2.795690 2.160884 1.095373 10 H 3.487666 3.846579 3.500989 2.162311 1.093292 11 H 3.340926 2.707412 2.180362 1.093553 2.166805 12 H 3.958946 3.368230 2.167913 1.091470 2.186216 13 H 2.843341 2.116704 1.097413 2.184804 2.805112 14 H 3.450512 2.102296 1.089147 2.216621 3.497527 15 O 2.357378 1.259066 2.359705 3.311753 3.904611 16 H 3.134433 1.893899 2.642346 3.858467 4.640773 17 H 1.095021 2.098200 2.809706 3.375135 2.799111 18 Cl 1.796846 2.746331 4.127264 4.620012 4.151601 6 7 8 9 10 6 C 0.000000 7 H 1.090770 0.000000 8 H 1.092892 1.766656 0.000000 9 H 2.166469 2.510963 3.073117 0.000000 10 H 2.155908 2.516095 2.498143 1.755913 0.000000 11 H 2.769293 3.779933 2.575061 3.070319 2.507696 12 H 3.481716 4.339859 3.781007 2.511326 2.527163 13 H 3.405179 4.219204 4.055891 2.609859 3.795647 14 H 3.950817 4.984285 4.149380 3.809875 4.344931 15 O 3.327796 4.247698 3.239501 4.435065 4.805368 16 H 4.220945 5.142525 4.195732 5.067920 5.578344 17 H 2.182290 2.479344 3.065997 2.616005 3.789726 18 Cl 2.783467 2.945713 2.933398 4.474310 4.935421 11 12 13 14 15 11 H 0.000000 12 H 1.764141 0.000000 13 H 3.073352 2.467584 0.000000 14 H 2.497735 2.533598 1.781458 0.000000 15 O 3.215168 4.226595 3.153522 2.480324 0.000000 16 H 3.814243 4.626668 3.308926 2.425776 0.974150 17 H 4.019917 4.199041 2.672889 3.785753 3.125107 18 Cl 4.741268 5.669674 4.495022 4.843204 2.878148 16 17 18 16 H 0.000000 17 H 3.706414 0.000000 18 Cl 3.600302 2.352890 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.574221 -0.336057 0.446061 2 6 0 0.095914 0.955381 0.189319 3 6 0 1.515767 1.105582 0.502841 4 6 0 2.276207 -0.011710 -0.300159 5 6 0 1.696293 -1.386840 0.022588 6 6 0 0.208099 -1.444898 -0.334474 7 1 0 -0.232158 -2.412670 -0.090808 8 1 0 0.066710 -1.269110 -1.403829 9 1 0 1.835621 -1.609853 1.085930 10 1 0 2.231862 -2.160937 -0.533493 11 1 0 2.179005 0.203256 -1.367961 12 1 0 3.334487 0.059396 -0.042684 13 1 0 1.696875 0.950206 1.573996 14 1 0 1.858215 2.101136 0.223840 15 8 0 -0.483221 1.803891 -0.538609 16 1 0 -0.443740 2.723859 -0.220695 17 1 0 -0.515795 -0.548249 1.518736 18 17 0 -2.320804 -0.338641 0.024046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7720626 1.3513100 0.9911154 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.7575686536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.574221 -0.336057 0.446061 2 C 2 1.9255 1.100 0.095914 0.955381 0.189319 3 C 3 1.9255 1.100 1.515767 1.105582 0.502841 4 C 4 1.9255 1.100 2.276207 -0.011710 -0.300159 5 C 5 1.9255 1.100 1.696293 -1.386840 0.022588 6 C 6 1.9255 1.100 0.208099 -1.444898 -0.334474 7 H 7 1.4430 1.100 -0.232158 -2.412670 -0.090808 8 H 8 1.4430 1.100 0.066710 -1.269110 -1.403829 9 H 9 1.4430 1.100 1.835621 -1.609853 1.085930 10 H 10 1.4430 1.100 2.231862 -2.160937 -0.533493 11 H 11 1.4430 1.100 2.179005 0.203256 -1.367961 12 H 12 1.4430 1.100 3.334487 0.059396 -0.042684 13 H 13 1.4430 1.100 1.696875 0.950206 1.573996 14 H 14 1.4430 1.100 1.858215 2.101136 0.223840 15 O 15 1.7500 1.100 -0.483221 1.803891 -0.538609 16 H 16 1.4430 1.100 -0.443740 2.723859 -0.220695 17 H 17 1.4430 1.100 -0.515795 -0.548249 1.518736 18 Cl 18 1.9735 1.100 -2.320804 -0.338641 0.024046 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999953 0.005903 0.001506 0.007480 Ang= 1.11 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5435148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 981 627. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 531 384. Error on total polarization charges = 0.00693 SCF Done: E(RB3LYP) = -769.872325877 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0056 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 0.000855967 0.006062785 -0.008893843 2 6 0.024969352 0.006507313 -0.009109284 3 6 0.009341368 -0.015662232 0.003505162 4 6 -0.001426464 0.002219367 -0.003165505 5 6 -0.000124901 -0.001664560 0.000747541 6 6 0.002888094 0.000251917 0.000027694 7 1 -0.000836006 -0.001859357 -0.000895633 8 1 -0.001189359 0.001196349 -0.000541928 9 1 0.001164638 -0.000299132 -0.000740221 10 1 -0.000383010 0.001939407 0.000005226 11 1 0.000347322 0.001426817 0.000744753 12 1 0.000249746 -0.002059233 0.001387080 13 1 0.000636286 0.001452135 -0.000823171 14 1 0.000637369 0.000254275 0.002059821 15 8 -0.044759101 -0.010548286 -0.005254702 16 1 0.006829115 0.010624275 0.018548201 17 1 0.001256728 -0.000130530 0.002156624 18 17 -0.000457144 0.000288690 0.000242185 ------------------------------------------------------------------- Cartesian Forces: Max 0.044759101 RMS 0.008522532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038086618 RMS 0.004951091 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-2.16D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1831D+00 Trust test= 9.62D-01 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00286 0.00520 0.00553 0.01043 Eigenvalues --- 0.02255 0.02478 0.04166 0.04459 0.04601 Eigenvalues --- 0.04917 0.05011 0.05635 0.06091 0.06353 Eigenvalues --- 0.06664 0.07861 0.07930 0.07980 0.08089 Eigenvalues --- 0.08298 0.09096 0.10567 0.11938 0.13912 Eigenvalues --- 0.15539 0.16383 0.17823 0.22690 0.23819 Eigenvalues --- 0.26136 0.27124 0.27795 0.28043 0.28533 Eigenvalues --- 0.28775 0.29362 0.31889 0.31910 0.31951 Eigenvalues --- 0.31990 0.32028 0.32054 0.32086 0.32110 Eigenvalues --- 0.32790 0.39590 0.66548 RFO step: Lambda=-1.78100783D-02 EMin= 1.93999250D-03 Quartic linear search produced a step of 0.16074. Iteration 1 RMS(Cart)= 0.02767540 RMS(Int)= 0.05581342 Iteration 2 RMS(Cart)= 0.02847975 RMS(Int)= 0.02786445 Iteration 3 RMS(Cart)= 0.02834258 RMS(Int)= 0.00278304 Iteration 4 RMS(Cart)= 0.00281773 RMS(Int)= 0.00032604 Iteration 5 RMS(Cart)= 0.00002189 RMS(Int)= 0.00032574 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79194 0.00715 -0.00722 -0.00823 -0.01545 2.77649 R2 2.95836 0.00006 0.00544 0.01025 0.01583 2.97420 R3 2.06929 -0.00005 -0.00211 -0.00706 -0.00918 2.06011 R4 3.39555 0.00034 -0.00087 0.00058 -0.00029 3.39525 R5 2.76239 0.01097 -0.00934 -0.00330 -0.01241 2.74997 R6 2.37929 0.03809 -0.03740 0.01027 -0.02714 2.35215 R7 2.97079 0.00202 0.00641 0.01554 0.02180 2.99259 R8 2.07381 -0.00073 -0.00197 -0.00752 -0.00949 2.06432 R9 2.05819 0.00195 -0.00302 -0.00465 -0.00767 2.05052 R10 2.88544 0.00066 -0.00106 -0.00016 -0.00120 2.88424 R11 2.06652 0.00126 -0.00262 -0.00471 -0.00733 2.05918 R12 2.06258 0.00094 -0.00286 -0.00663 -0.00949 2.05309 R13 2.89417 0.00037 -0.00066 0.00058 -0.00030 2.89387 R14 2.06995 0.00102 -0.00248 -0.00476 -0.00724 2.06271 R15 2.06602 0.00129 -0.00272 -0.00532 -0.00804 2.05798 R16 2.06126 0.00093 -0.00290 -0.00703 -0.00993 2.05133 R17 2.06527 0.00145 -0.00264 -0.00457 -0.00721 2.05805 R18 1.84088 0.00725 -0.00994 -0.01147 -0.02141 1.81947 A1 1.88160 0.00179 0.00050 0.00109 0.00152 1.88312 A2 1.89169 -0.00143 0.00241 -0.02076 -0.01849 1.87320 A3 1.98377 -0.00100 0.00220 0.00239 0.00467 1.98844 A4 1.90127 -0.00044 -0.00437 -0.00286 -0.00706 1.89421 A5 1.94725 -0.00007 -0.00087 0.00716 0.00601 1.95326 A6 1.85632 0.00106 -0.00001 0.01183 0.01180 1.86812 A7 2.08646 -0.00446 0.00046 -0.00428 -0.00464 2.08182 A8 2.07249 -0.00324 -0.00159 -0.01003 -0.01315 2.05935 A9 2.09616 0.00808 0.00371 0.03063 0.03329 2.12945 A10 1.86216 -0.00107 -0.00147 -0.01272 -0.01397 1.84819 A11 1.93381 0.00126 0.00640 0.00270 0.00899 1.94280 A12 1.92237 0.00044 0.00116 0.00371 0.00456 1.92693 A13 1.89454 -0.00090 -0.00540 -0.00997 -0.01566 1.87887 A14 1.94626 0.00003 -0.00185 0.00774 0.00611 1.95236 A15 1.90452 0.00022 0.00130 0.00802 0.00919 1.91371 A16 1.92664 0.00058 -0.00130 0.00177 0.00008 1.92673 A17 1.89237 0.00029 -0.00133 0.00629 0.00492 1.89729 A18 1.87781 -0.00166 -0.00286 -0.02243 -0.02507 1.85274 A19 1.92802 0.00060 0.00199 0.01118 0.01336 1.94137 A20 1.95741 0.00003 0.00284 0.00323 0.00584 1.96325 A21 1.87939 0.00011 0.00053 -0.00074 -0.00040 1.87899 A22 1.93255 0.00244 -0.00087 0.00266 0.00173 1.93427 A23 1.91797 -0.00124 0.00050 -0.00210 -0.00154 1.91643 A24 1.92208 -0.00014 0.00051 0.00300 0.00349 1.92556 A25 1.92006 -0.00065 0.00046 -0.00079 -0.00040 1.91966 A26 1.90772 -0.00103 -0.00038 -0.00341 -0.00368 1.90404 A27 1.86220 0.00052 -0.00020 0.00054 0.00033 1.86253 A28 1.92037 -0.00021 -0.00134 0.00094 -0.00026 1.92011 A29 1.89162 -0.00040 -0.00154 -0.01727 -0.01888 1.87274 A30 1.88522 -0.00070 -0.00255 -0.00412 -0.00668 1.87854 A31 1.95385 0.00010 0.00307 0.00793 0.01098 1.96483 A32 1.92595 0.00116 0.00171 0.01161 0.01312 1.93907 A33 1.88501 -0.00000 0.00051 0.00000 0.00025 1.88526 A34 2.01431 0.00617 0.01947 0.02337 0.04284 2.05714 D1 -0.98710 -0.00081 -0.00477 -0.02186 -0.02641 -1.01351 D2 1.90253 0.00202 0.00589 0.05451 0.05936 1.96189 D3 1.06837 -0.00113 -0.00836 -0.03582 -0.04369 1.02469 D4 -2.32519 0.00171 0.00229 0.04055 0.04209 -2.28310 D5 3.12811 -0.00138 -0.00551 -0.03354 -0.03859 3.08951 D6 -0.26545 0.00146 0.00515 0.04282 0.04718 -0.21827 D7 0.92533 0.00044 -0.00057 -0.00607 -0.00676 0.91856 D8 3.06697 0.00018 0.00138 -0.00684 -0.00550 3.06147 D9 -1.17804 -0.00042 -0.00026 -0.01823 -0.01848 -1.19652 D10 -1.12395 0.00139 -0.00135 0.01952 0.01802 -1.10593 D11 1.01769 0.00113 0.00060 0.01875 0.01928 1.03697 D12 3.05587 0.00053 -0.00103 0.00735 0.00631 3.06217 D13 3.11516 0.00041 0.00198 0.00259 0.00441 3.11957 D14 -1.02638 0.00014 0.00394 0.00182 0.00567 -1.02071 D15 1.01179 -0.00045 0.00230 -0.00958 -0.00730 1.00449 D16 0.99358 0.00045 0.00609 0.02799 0.03420 1.02779 D17 -1.06558 0.00148 0.00990 0.04598 0.05634 -1.00924 D18 3.10864 0.00008 0.00361 0.03171 0.03564 -3.13890 D19 -1.89258 -0.00074 -0.00374 -0.04340 -0.04809 -1.94067 D20 2.33144 0.00029 0.00007 -0.02540 -0.02596 2.30549 D21 0.22248 -0.00110 -0.00622 -0.03967 -0.04666 0.17582 D22 2.39408 0.01694 0.06822 0.49085 0.55872 2.95280 D23 -1.00091 0.01792 0.07834 0.56244 0.64112 -0.35979 D24 -0.95830 -0.00133 -0.00358 -0.01416 -0.01805 -0.97635 D25 1.15585 -0.00006 -0.00277 0.00469 0.00169 1.15754 D26 -3.09933 -0.00066 -0.00440 -0.00475 -0.00936 -3.10869 D27 1.12649 -0.00092 0.00028 -0.02335 -0.02316 1.10333 D28 -3.04254 0.00035 0.00108 -0.00450 -0.00343 -3.04596 D29 -1.01453 -0.00025 -0.00054 -0.01395 -0.01447 -1.02900 D30 -3.05809 -0.00121 -0.00296 -0.01512 -0.01826 -3.07635 D31 -0.94393 0.00006 -0.00215 0.00372 0.00147 -0.94246 D32 1.08408 -0.00054 -0.00378 -0.00572 -0.00958 1.07450 D33 1.03536 0.00050 0.00022 -0.00515 -0.00503 1.03033 D34 -1.08934 0.00053 -0.00012 -0.00451 -0.00464 -1.09398 D35 -3.13587 0.00071 -0.00049 -0.00570 -0.00620 3.14111 D36 -1.05744 -0.00062 0.00141 -0.02132 -0.01999 -1.07743 D37 3.10104 -0.00059 0.00107 -0.02068 -0.01959 3.08145 D38 1.05451 -0.00040 0.00071 -0.02187 -0.02115 1.03336 D39 3.12908 -0.00119 -0.00239 -0.03023 -0.03283 3.09625 D40 1.00438 -0.00116 -0.00273 -0.02959 -0.03244 0.97194 D41 -1.04216 -0.00097 -0.00310 -0.03077 -0.03400 -1.07616 D42 -1.01460 0.00110 0.00223 0.01932 0.02152 -0.99309 D43 -3.11916 0.00168 0.00305 0.03528 0.03836 -3.08080 D44 1.06403 0.00082 -0.00069 0.02206 0.02131 1.08534 D45 1.10887 0.00072 0.00260 0.01791 0.02046 1.12933 D46 -0.99568 0.00131 0.00341 0.03387 0.03730 -0.95838 D47 -3.09568 0.00045 -0.00032 0.02065 0.02025 -3.07543 D48 -3.13503 0.00039 0.00240 0.01612 0.01848 -3.11655 D49 1.04360 0.00097 0.00322 0.03208 0.03532 1.07892 D50 -1.05640 0.00011 -0.00052 0.01886 0.01827 -1.03813 Item Value Threshold Converged? Maximum Force 0.038087 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.570892 0.001800 NO RMS Displacement 0.078571 0.001200 NO Predicted change in Energy=-1.888064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010944 -0.008301 0.018977 2 6 0 -0.007748 0.001821 1.488196 3 6 0 1.260579 -0.073386 2.197679 4 6 0 2.103464 1.176542 1.712866 5 6 0 2.236611 1.170846 0.192422 6 6 0 0.858761 1.206931 -0.474901 7 1 0 0.917947 1.142914 -1.556910 8 1 0 0.323616 2.120645 -0.220287 9 1 0 2.783021 0.281763 -0.127623 10 1 0 2.815978 2.031051 -0.139815 11 1 0 1.614037 2.085075 2.062745 12 1 0 3.064625 1.105898 2.214417 13 1 0 1.815773 -0.973536 1.924174 14 1 0 1.095676 -0.058167 3.270054 15 8 0 -1.076790 0.255714 2.072986 16 1 0 -1.115886 0.107831 3.023578 17 1 0 0.471657 -0.932186 -0.300381 18 17 0 -1.654684 0.004870 -0.706313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469257 0.000000 3 C 2.523440 1.455224 0.000000 4 C 2.956997 2.426450 1.583609 0.000000 5 C 2.544008 2.843026 2.553782 1.526273 0.000000 6 C 1.573878 2.461073 2.990544 2.517248 1.531370 7 H 2.161378 3.381076 3.961530 3.478220 2.190848 8 H 2.168315 2.741921 3.396797 2.792180 2.175315 9 H 2.812805 3.236916 2.801961 2.156345 1.091540 10 H 3.489365 3.839483 3.508818 2.161086 1.089037 11 H 3.346606 2.701896 2.191368 1.089672 2.172905 12 H 3.939609 3.344527 2.155359 1.086451 2.185929 13 H 2.810400 2.113439 1.092390 2.179508 2.788269 14 H 3.434617 2.096703 1.085087 2.228223 3.504857 15 O 2.329095 1.244705 2.363715 3.330409 3.918241 16 H 3.203437 1.896472 2.522407 3.636526 4.514940 17 H 1.090164 2.073935 2.756853 3.341062 2.789384 18 Cl 1.796691 2.743770 4.115586 4.620489 4.160457 6 7 8 9 10 6 C 0.000000 7 H 1.085515 0.000000 8 H 1.089074 1.759474 0.000000 9 H 2.163172 2.502587 3.072254 0.000000 10 H 2.149920 2.529716 2.495270 1.749641 0.000000 11 H 2.789485 3.804485 2.622725 3.068577 2.509751 12 H 3.479724 4.339643 3.804028 2.498729 2.541681 13 H 3.380218 4.171737 4.049593 2.592531 3.779948 14 H 3.959962 4.977325 4.186381 3.808791 4.353330 15 O 3.338098 4.235828 3.270811 4.443140 4.816841 16 H 4.164927 5.117494 4.079981 5.016154 5.400499 17 H 2.180855 2.466593 3.057468 2.616471 3.781851 18 Cl 2.795695 2.938893 2.937072 4.483835 4.940967 11 12 13 14 15 11 H 0.000000 12 H 1.756701 0.000000 13 H 3.068388 2.442933 0.000000 14 H 2.513917 2.519162 1.779841 0.000000 15 O 3.253800 4.230146 3.146446 2.500220 0.000000 16 H 3.505021 4.373506 3.312502 2.231438 0.962820 17 H 3.999158 4.147467 2.599423 3.728447 3.072730 18 Cl 4.762296 5.658162 4.463273 4.835282 2.849805 16 17 18 16 H 0.000000 17 H 3.827615 0.000000 18 Cl 3.770012 2.358852 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.572365 -0.330062 0.434579 2 6 0 0.096830 0.951623 0.173470 3 6 0 1.501514 1.104944 0.521366 4 6 0 2.274881 -0.009184 -0.296216 5 6 0 1.701662 -1.389618 0.012540 6 6 0 0.212890 -1.452360 -0.340609 7 1 0 -0.238431 -2.403518 -0.076129 8 1 0 0.055412 -1.289400 -1.405844 9 1 0 1.844481 -1.621374 1.069589 10 1 0 2.233920 -2.154856 -0.550589 11 1 0 2.199030 0.221016 -1.358590 12 1 0 3.320191 0.079384 -0.013623 13 1 0 1.670673 0.913757 1.583509 14 1 0 1.846602 2.102706 0.270771 15 8 0 -0.512445 1.802033 -0.500976 16 1 0 -0.147507 2.692211 -0.538752 17 1 0 -0.491847 -0.526440 1.503883 18 17 0 -2.322673 -0.334225 0.028988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7807215 1.3524447 0.9915252 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.4830710209 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.572365 -0.330062 0.434579 2 C 2 1.9255 1.100 0.096830 0.951623 0.173470 3 C 3 1.9255 1.100 1.501514 1.104944 0.521366 4 C 4 1.9255 1.100 2.274881 -0.009184 -0.296216 5 C 5 1.9255 1.100 1.701662 -1.389618 0.012540 6 C 6 1.9255 1.100 0.212890 -1.452360 -0.340609 7 H 7 1.4430 1.100 -0.238431 -2.403518 -0.076129 8 H 8 1.4430 1.100 0.055412 -1.289400 -1.405844 9 H 9 1.4430 1.100 1.844481 -1.621374 1.069589 10 H 10 1.4430 1.100 2.233920 -2.154856 -0.550589 11 H 11 1.4430 1.100 2.199030 0.221016 -1.358590 12 H 12 1.4430 1.100 3.320191 0.079384 -0.013623 13 H 13 1.4430 1.100 1.670673 0.913757 1.583509 14 H 14 1.4430 1.100 1.846602 2.102706 0.270771 15 O 15 1.7500 1.100 -0.512445 1.802033 -0.500976 16 H 16 1.4430 1.100 -0.147507 2.692211 -0.538752 17 H 17 1.4430 1.100 -0.491847 -0.526440 1.503883 18 Cl 18 1.9735 1.100 -2.322673 -0.334225 0.028988 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000045 0.000227 0.000583 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1335 1294. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1302 206. Error on total polarization charges = 0.00687 SCF Done: E(RB3LYP) = -769.887611241 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.003245218 0.005862590 -0.013223738 2 6 0.022114291 -0.002058523 -0.006206983 3 6 0.013253201 0.000697479 -0.001277243 4 6 -0.002608415 -0.004976764 0.001184274 5 6 -0.003212687 -0.001266944 0.001367751 6 6 -0.002034325 -0.005978992 0.004210109 7 1 0.000845139 -0.001135133 -0.004368270 8 1 -0.001362526 0.003752769 0.000626386 9 1 0.002181086 -0.002400267 -0.001503883 10 1 0.001375173 0.004040960 -0.000376511 11 1 -0.001290690 0.003382843 0.000727921 12 1 0.004253861 -0.000265744 0.001358915 13 1 -0.000378400 -0.001718258 -0.000506075 14 1 0.001660485 0.000056053 0.005447248 15 8 -0.045747458 -0.000125049 -0.005152665 16 1 0.006405565 0.004189922 0.019207060 17 1 0.000921977 -0.002596837 -0.001533938 18 17 0.000378506 0.000539896 0.000019644 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747458 RMS 0.008309961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041217634 RMS 0.005294876 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.53D-02 DEPred=-1.89D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 1.4270D+00 2.6300D+00 Trust test= 8.10D-01 RLast= 8.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00515 0.00536 0.00986 0.01595 Eigenvalues --- 0.02261 0.02481 0.04038 0.04496 0.04563 Eigenvalues --- 0.04890 0.04976 0.05583 0.06090 0.06297 Eigenvalues --- 0.06646 0.07692 0.07928 0.07994 0.08086 Eigenvalues --- 0.08170 0.09003 0.10550 0.11937 0.13919 Eigenvalues --- 0.16310 0.17179 0.17868 0.20764 0.22818 Eigenvalues --- 0.26112 0.26674 0.27090 0.27841 0.28138 Eigenvalues --- 0.28561 0.28806 0.29868 0.31889 0.31910 Eigenvalues --- 0.31953 0.31993 0.32028 0.32055 0.32090 Eigenvalues --- 0.32112 0.34464 0.42290 RFO step: Lambda=-1.23055487D-02 EMin= 2.59482056D-03 Quartic linear search produced a step of 0.23652. Iteration 1 RMS(Cart)= 0.04012244 RMS(Int)= 0.00519926 Iteration 2 RMS(Cart)= 0.00471820 RMS(Int)= 0.00048319 Iteration 3 RMS(Cart)= 0.00009750 RMS(Int)= 0.00047353 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77649 0.01313 -0.00365 0.04500 0.04139 2.81788 R2 2.97420 -0.00326 0.00375 -0.00833 -0.00443 2.96977 R3 2.06011 0.00303 -0.00217 0.00494 0.00277 2.06288 R4 3.39525 -0.00034 -0.00007 0.00018 0.00011 3.39536 R5 2.74997 0.01515 -0.00294 0.05904 0.05645 2.80642 R6 2.35215 0.04122 -0.00642 0.17945 0.17303 2.52519 R7 2.99259 -0.00254 0.00516 -0.00033 0.00465 2.99724 R8 2.06432 0.00137 -0.00224 -0.00106 -0.00330 2.06101 R9 2.05052 0.00512 -0.00181 0.01490 0.01308 2.06360 R10 2.88424 0.00154 -0.00028 0.00560 0.00529 2.88953 R11 2.05918 0.00361 -0.00173 0.00953 0.00779 2.06698 R12 2.05309 0.00442 -0.00224 0.01065 0.00841 2.06150 R13 2.89387 0.00141 -0.00007 0.00468 0.00428 2.89815 R14 2.06271 0.00349 -0.00171 0.00908 0.00737 2.07008 R15 2.05798 0.00404 -0.00190 0.01043 0.00853 2.06652 R16 2.05133 0.00446 -0.00235 0.01036 0.00801 2.05934 R17 2.05805 0.00399 -0.00171 0.01091 0.00920 2.06725 R18 1.81947 0.01807 -0.00506 0.04877 0.04371 1.86317 A1 1.88312 -0.00055 0.00036 -0.00579 -0.00561 1.87751 A2 1.87320 0.00100 -0.00437 -0.01838 -0.02284 1.85036 A3 1.98844 -0.00005 0.00110 0.00008 0.00134 1.98979 A4 1.89421 -0.00023 -0.00167 0.00313 0.00165 1.89586 A5 1.95326 -0.00008 0.00142 0.00567 0.00676 1.96002 A6 1.86812 -0.00003 0.00279 0.01459 0.01732 1.88543 A7 2.08182 -0.00511 -0.00110 -0.02197 -0.02364 2.05818 A8 2.05935 -0.00020 -0.00311 -0.01264 -0.01751 2.04184 A9 2.12945 0.00535 0.00787 0.04387 0.05040 2.17985 A10 1.84819 0.00054 -0.00330 -0.00031 -0.00325 1.84493 A11 1.94280 -0.00107 0.00213 -0.02688 -0.02475 1.91805 A12 1.92693 0.00140 0.00108 0.01630 0.01692 1.94385 A13 1.87887 0.00065 -0.00370 -0.00198 -0.00639 1.87249 A14 1.95236 -0.00129 0.00144 0.00805 0.00964 1.96201 A15 1.91371 -0.00026 0.00217 0.00380 0.00616 1.91988 A16 1.92673 -0.00011 0.00002 0.00191 0.00121 1.92794 A17 1.89729 -0.00013 0.00116 0.00844 0.00960 1.90689 A18 1.85274 0.00092 -0.00593 -0.01473 -0.02041 1.83234 A19 1.94137 0.00028 0.00316 0.00942 0.01289 1.95426 A20 1.96325 -0.00100 0.00138 -0.00488 -0.00371 1.95954 A21 1.87899 0.00009 -0.00009 -0.00082 -0.00097 1.87803 A22 1.93427 0.00370 0.00041 0.01416 0.01456 1.94883 A23 1.91643 -0.00077 -0.00036 -0.00227 -0.00264 1.91379 A24 1.92556 -0.00158 0.00082 -0.00467 -0.00379 1.92177 A25 1.91966 -0.00150 -0.00009 -0.00492 -0.00510 1.91456 A26 1.90404 -0.00076 -0.00087 -0.00669 -0.00748 1.89657 A27 1.86253 0.00075 0.00008 0.00385 0.00390 1.86642 A28 1.92011 0.00119 -0.00006 0.00892 0.00900 1.92911 A29 1.87274 -0.00037 -0.00447 -0.02486 -0.02937 1.84337 A30 1.87854 0.00002 -0.00158 0.00166 -0.00019 1.87835 A31 1.96483 -0.00098 0.00260 0.00020 0.00279 1.96762 A32 1.93907 -0.00022 0.00310 0.01159 0.01449 1.95356 A33 1.88526 0.00039 0.00006 0.00123 0.00112 1.88638 A34 2.05714 -0.00839 0.01013 -0.06946 -0.05933 1.99782 D1 -1.01351 0.00006 -0.00625 -0.01163 -0.01740 -1.03091 D2 1.96189 0.00082 0.01404 0.05340 0.06564 2.02753 D3 1.02469 0.00002 -0.01033 -0.02048 -0.02981 0.99488 D4 -2.28310 0.00079 0.00995 0.04456 0.05324 -2.22986 D5 3.08951 0.00062 -0.00913 -0.01463 -0.02283 3.06669 D6 -0.21827 0.00139 0.01116 0.05041 0.06022 -0.15806 D7 0.91856 0.00104 -0.00160 0.00787 0.00623 0.92479 D8 3.06147 0.00032 -0.00130 -0.00224 -0.00350 3.05796 D9 -1.19652 0.00060 -0.00437 -0.01255 -0.01683 -1.21335 D10 -1.10593 0.00028 0.00426 0.03094 0.03508 -1.07085 D11 1.03697 -0.00044 0.00456 0.02083 0.02535 1.06233 D12 3.06217 -0.00016 0.00149 0.01052 0.01203 3.07420 D13 3.11957 0.00051 0.00104 0.00767 0.00850 3.12807 D14 -1.02071 -0.00021 0.00134 -0.00245 -0.00123 -1.02194 D15 1.00449 0.00007 -0.00173 -0.01276 -0.01455 0.98993 D16 1.02779 0.00015 0.00809 0.01055 0.01889 1.04668 D17 -1.00924 -0.00038 0.01332 0.02694 0.04059 -0.96865 D18 -3.13890 -0.00029 0.00843 0.02916 0.03819 -3.10071 D19 -1.94067 -0.00004 -0.01137 -0.05128 -0.06389 -2.00456 D20 2.30549 -0.00057 -0.00614 -0.03489 -0.04219 2.26330 D21 0.17582 -0.00048 -0.01103 -0.03267 -0.04459 0.13124 D22 2.95280 0.00735 0.13215 0.02477 0.15600 3.10880 D23 -0.35979 0.00706 0.15164 0.08486 0.23741 -0.12238 D24 -0.97635 -0.00001 -0.00427 0.00151 -0.00321 -0.97956 D25 1.15754 0.00018 0.00040 0.01992 0.02009 1.17763 D26 -3.10869 0.00069 -0.00221 0.01547 0.01304 -3.09565 D27 1.10333 -0.00065 -0.00548 -0.03095 -0.03663 1.06670 D28 -3.04596 -0.00046 -0.00081 -0.01253 -0.01334 -3.05930 D29 -1.02900 0.00005 -0.00342 -0.01698 -0.02039 -1.04940 D30 -3.07635 -0.00133 -0.00432 -0.02266 -0.02735 -3.10370 D31 -0.94246 -0.00114 0.00035 -0.00425 -0.00405 -0.94651 D32 1.07450 -0.00063 -0.00227 -0.00870 -0.01111 1.06339 D33 1.03033 -0.00077 -0.00119 -0.01360 -0.01485 1.01548 D34 -1.09398 -0.00082 -0.00110 -0.01522 -0.01627 -1.11025 D35 3.14111 -0.00033 -0.00147 -0.01577 -0.01719 3.12392 D36 -1.07743 -0.00072 -0.00473 -0.03178 -0.03663 -1.11406 D37 3.08145 -0.00077 -0.00463 -0.03340 -0.03805 3.04340 D38 1.03336 -0.00028 -0.00500 -0.03395 -0.03897 0.99438 D39 3.09625 -0.00033 -0.00777 -0.03403 -0.04201 3.05424 D40 0.97194 -0.00038 -0.00767 -0.03566 -0.04343 0.92851 D41 -1.07616 0.00011 -0.00804 -0.03620 -0.04435 -1.12050 D42 -0.99309 -0.00023 0.00509 0.00593 0.01109 -0.98200 D43 -3.08080 0.00007 0.00907 0.03116 0.04029 -3.04051 D44 1.08534 0.00041 0.00504 0.02106 0.02619 1.11152 D45 1.12933 0.00025 0.00484 0.00914 0.01396 1.14329 D46 -0.95838 0.00055 0.00882 0.03437 0.04316 -0.91522 D47 -3.07543 0.00089 0.00479 0.02427 0.02906 -3.04637 D48 -3.11655 -0.00014 0.00437 0.00710 0.01147 -3.10507 D49 1.07892 0.00016 0.00835 0.03232 0.04068 1.11960 D50 -1.03813 0.00051 0.00432 0.02223 0.02657 -1.01155 Item Value Threshold Converged? Maximum Force 0.041218 0.000450 NO RMS Force 0.005295 0.000300 NO Maximum Displacement 0.235096 0.001800 NO RMS Displacement 0.041549 0.001200 NO Predicted change in Energy=-8.144202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008671 -0.008067 0.003709 2 6 0 -0.020709 0.012299 1.494681 3 6 0 1.281986 -0.078138 2.202010 4 6 0 2.121694 1.177165 1.717523 5 6 0 2.238750 1.185872 0.192962 6 6 0 0.861035 1.208050 -0.480427 7 1 0 0.920481 1.113113 -1.564410 8 1 0 0.308125 2.123316 -0.249578 9 1 0 2.797624 0.304013 -0.138658 10 1 0 2.803141 2.062937 -0.135788 11 1 0 1.656034 2.091071 2.097427 12 1 0 3.091531 1.073376 2.206096 13 1 0 1.818472 -0.971106 1.879068 14 1 0 1.146255 -0.095311 3.285414 15 8 0 -1.201197 0.209554 2.088950 16 1 0 -1.171199 0.187103 3.074188 17 1 0 0.496383 -0.933058 -0.280835 18 17 0 -1.644044 -0.015861 -0.740466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491159 0.000000 3 C 2.550144 1.485095 0.000000 4 C 2.979998 2.448767 1.586071 0.000000 5 C 2.551903 2.859527 2.559177 1.529073 0.000000 6 C 1.571533 2.471506 3.004488 2.534009 1.533637 7 H 2.139945 3.384622 3.966823 3.495440 2.198064 8 H 2.169633 2.758072 3.435854 2.837908 2.191337 9 H 2.827181 3.270458 2.814591 2.159788 1.095440 10 H 3.494968 3.851970 3.516165 2.164192 1.093553 11 H 3.400189 2.737894 2.203706 1.093797 2.187677 12 H 3.953642 3.364229 2.144867 1.090899 2.189201 13 H 2.789779 2.120714 1.090642 2.175571 2.769863 14 H 3.480094 2.140119 1.092009 2.242534 3.521112 15 O 2.411993 1.336271 2.502349 3.480781 4.047370 16 H 3.288982 1.961894 2.617091 3.696472 4.574577 17 H 1.091629 2.076906 2.740908 3.329882 2.783917 18 Cl 1.796748 2.762588 4.150144 4.652506 4.170317 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 H 1.093944 1.767562 0.000000 9 H 2.164362 2.492203 3.085413 0.000000 10 H 2.149740 2.547064 2.498339 1.758935 0.000000 11 H 2.838500 3.860893 2.706720 3.081701 2.510756 12 H 3.494375 4.351064 3.857468 2.485191 2.558676 13 H 3.351511 4.124063 4.048177 2.579901 3.772882 14 H 3.995205 5.003205 4.256869 3.822401 4.371262 15 O 3.442601 4.320299 3.377759 4.578399 4.941580 16 H 4.219905 5.171964 4.121255 5.107603 5.442250 17 H 2.181090 2.452395 3.062326 2.616538 3.783934 18 Cl 2.800179 2.920661 2.937348 4.493652 4.946159 11 12 13 14 15 11 H 0.000000 12 H 1.762999 0.000000 13 H 3.074248 2.430542 0.000000 14 H 2.539971 2.512938 1.787933 0.000000 15 O 3.421104 4.380346 3.249063 2.652357 0.000000 16 H 3.545759 4.439587 3.421680 2.344134 0.985950 17 H 4.018244 4.116479 2.532696 3.720523 3.131010 18 Cl 4.835631 5.682811 4.445613 4.898958 2.872721 16 17 18 16 H 0.000000 17 H 3.910469 0.000000 18 Cl 3.849203 2.373592 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.564498 -0.352220 0.427316 2 6 0 0.092943 0.959356 0.160677 3 6 0 1.520836 1.111345 0.539530 4 6 0 2.304860 0.010594 -0.290697 5 6 0 1.730015 -1.378771 -0.012699 6 6 0 0.237345 -1.453033 -0.356888 7 1 0 -0.213773 -2.403289 -0.072157 8 1 0 0.055975 -1.297432 -1.424411 9 1 0 1.878898 -1.634797 1.041944 10 1 0 2.262754 -2.130768 -0.601382 11 1 0 2.265385 0.264573 -1.353866 12 1 0 3.343152 0.100559 0.031660 13 1 0 1.651732 0.874625 1.596095 14 1 0 1.881298 2.121794 0.335709 15 8 0 -0.626508 1.876664 -0.492433 16 1 0 -0.166787 2.739031 -0.623111 17 1 0 -0.450718 -0.534120 1.497653 18 17 0 -2.319109 -0.382183 0.041641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6869282 1.3309915 0.9691484 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.8123731557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.564498 -0.352220 0.427316 2 C 2 1.9255 1.100 0.092943 0.959356 0.160677 3 C 3 1.9255 1.100 1.520836 1.111345 0.539530 4 C 4 1.9255 1.100 2.304860 0.010594 -0.290697 5 C 5 1.9255 1.100 1.730015 -1.378771 -0.012699 6 C 6 1.9255 1.100 0.237345 -1.453033 -0.356888 7 H 7 1.4430 1.100 -0.213773 -2.403289 -0.072157 8 H 8 1.4430 1.100 0.055975 -1.297432 -1.424411 9 H 9 1.4430 1.100 1.878898 -1.634797 1.041944 10 H 10 1.4430 1.100 2.262754 -2.130768 -0.601382 11 H 11 1.4430 1.100 2.265385 0.264573 -1.353866 12 H 12 1.4430 1.100 3.343152 0.100559 0.031660 13 H 13 1.4430 1.100 1.651732 0.874625 1.596095 14 H 14 1.4430 1.100 1.881298 2.121794 0.335709 15 O 15 1.7500 1.100 -0.626508 1.876664 -0.492433 16 H 16 1.4430 1.100 -0.166787 2.739031 -0.623111 17 H 17 1.4430 1.100 -0.450718 -0.534120 1.497653 18 Cl 18 1.9735 1.100 -2.319109 -0.382183 0.041641 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.47D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999955 -0.005019 -0.001980 -0.007845 Ang= -1.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1336 1287. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1336 1287. Error on total polarization charges = 0.00683 SCF Done: E(RB3LYP) = -769.887841223 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0061 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 -0.000464448 0.004543590 0.007404293 2 6 -0.043646686 0.001974203 0.024806533 3 6 -0.011422430 0.010939873 -0.003312413 4 6 -0.000987913 -0.004724314 0.003420492 5 6 -0.002064587 -0.000525241 0.000147557 6 6 -0.004285864 -0.004143401 0.001613454 7 1 0.002147231 0.000989936 -0.001867708 8 1 0.001171762 0.001184063 0.000261727 9 1 0.001026402 -0.000072541 -0.000676563 10 1 0.000270022 0.001298823 0.000475255 11 1 -0.000608505 0.000538710 -0.000824488 12 1 0.002257411 0.001180455 -0.000555279 13 1 -0.000932136 -0.003414672 -0.000539955 14 1 0.001254205 0.000447365 -0.000029628 15 8 0.048694972 -0.009563583 -0.024050683 16 1 0.005582389 0.001155726 -0.003405561 17 1 -0.000522054 -0.002066789 -0.003055849 18 17 0.002530229 0.000257798 0.000188816 ------------------------------------------------------------------- Cartesian Forces: Max 0.048694972 RMS 0.010613178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061393837 RMS 0.006395743 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.30D-04 DEPred=-8.14D-03 R= 2.82D-02 Trust test= 2.82D-02 RLast= 4.21D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00516 0.00538 0.00982 0.01451 Eigenvalues --- 0.02271 0.02516 0.04184 0.04463 0.04550 Eigenvalues --- 0.04851 0.04949 0.05531 0.06167 0.06392 Eigenvalues --- 0.06706 0.07951 0.08014 0.08118 0.08126 Eigenvalues --- 0.08211 0.09043 0.10527 0.11992 0.13961 Eigenvalues --- 0.16233 0.16385 0.17872 0.22699 0.24048 Eigenvalues --- 0.26138 0.27056 0.27760 0.28058 0.28557 Eigenvalues --- 0.28765 0.29393 0.31888 0.31910 0.31951 Eigenvalues --- 0.31989 0.32028 0.32052 0.32078 0.32110 Eigenvalues --- 0.33027 0.39964 0.55615 RFO step: Lambda=-3.77215275D-03 EMin= 2.50920770D-03 Quartic linear search produced a step of -0.51233. Iteration 1 RMS(Cart)= 0.05161884 RMS(Int)= 0.00293702 Iteration 2 RMS(Cart)= 0.00353926 RMS(Int)= 0.00061014 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00060989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81788 -0.00390 -0.02121 0.02470 0.00369 2.82157 R2 2.96977 -0.00117 0.00227 -0.00857 -0.00620 2.96356 R3 2.06288 0.00229 -0.00142 0.00905 0.00763 2.07051 R4 3.39536 -0.00238 -0.00005 -0.00590 -0.00595 3.38941 R5 2.80642 -0.01016 -0.02892 0.01592 -0.01266 2.79376 R6 2.52519 -0.06139 -0.08865 -0.02862 -0.11728 2.40791 R7 2.99724 -0.00343 -0.00238 -0.00857 -0.01106 2.98618 R8 2.06101 0.00250 0.00169 0.00558 0.00727 2.06828 R9 2.06360 -0.00020 -0.00670 0.00923 0.00253 2.06613 R10 2.88953 -0.00065 -0.00271 -0.00222 -0.00510 2.88442 R11 2.06698 0.00041 -0.00399 0.00692 0.00292 2.06990 R12 2.06150 0.00165 -0.00431 0.01076 0.00645 2.06795 R13 2.89815 -0.00083 -0.00220 -0.00215 -0.00468 2.89347 R14 2.07008 0.00080 -0.00377 0.00750 0.00372 2.07380 R15 2.06652 0.00103 -0.00437 0.00881 0.00444 2.07095 R16 2.05934 0.00188 -0.00410 0.01108 0.00698 2.06632 R17 2.06725 0.00046 -0.00472 0.00784 0.00312 2.07038 R18 1.86317 -0.00326 -0.02239 0.02386 0.00146 1.86464 A1 1.87751 -0.00103 0.00287 0.00524 0.00817 1.88568 A2 1.85036 0.00129 0.01170 0.02105 0.03265 1.88301 A3 1.98979 0.00138 -0.00069 -0.00106 -0.00179 1.98800 A4 1.89586 0.00016 -0.00085 0.00070 -0.00031 1.89555 A5 1.96002 -0.00079 -0.00346 -0.01274 -0.01645 1.94357 A6 1.88543 -0.00090 -0.00887 -0.01115 -0.02011 1.86532 A7 2.05818 0.00261 0.01211 0.00265 0.01244 2.07062 A8 2.04184 0.00349 0.00897 -0.00393 0.00122 2.04306 A9 2.17985 -0.00620 -0.02582 -0.00752 -0.03657 2.14328 A10 1.84493 0.00179 0.00167 0.02547 0.02751 1.87244 A11 1.91805 -0.00239 0.01268 -0.02080 -0.00830 1.90975 A12 1.94385 0.00077 -0.00867 0.01173 0.00288 1.94673 A13 1.87249 0.00138 0.00327 0.01008 0.01310 1.88558 A14 1.96201 -0.00149 -0.00494 -0.01609 -0.02093 1.94107 A15 1.91988 -0.00005 -0.00316 -0.00978 -0.01294 1.90694 A16 1.92794 -0.00048 -0.00062 -0.00192 -0.00313 1.92481 A17 1.90689 -0.00030 -0.00492 -0.00475 -0.00973 1.89716 A18 1.83234 0.00208 0.01045 0.02051 0.03124 1.86358 A19 1.95426 -0.00046 -0.00660 -0.01028 -0.01664 1.93762 A20 1.95954 -0.00079 0.00190 -0.00392 -0.00218 1.95736 A21 1.87803 0.00011 0.00049 0.00222 0.00261 1.88063 A22 1.94883 -0.00123 -0.00746 0.00023 -0.00735 1.94148 A23 1.91379 0.00107 0.00135 0.00686 0.00822 1.92201 A24 1.92177 -0.00061 0.00194 -0.00985 -0.00786 1.91392 A25 1.91456 0.00023 0.00261 0.00274 0.00530 1.91986 A26 1.89657 0.00082 0.00383 -0.00152 0.00237 1.89893 A27 1.86642 -0.00024 -0.00200 0.00152 -0.00047 1.86596 A28 1.92911 -0.00020 -0.00461 0.00625 0.00158 1.93069 A29 1.84337 0.00136 0.01505 0.00831 0.02346 1.86682 A30 1.87835 0.00106 0.00010 0.00554 0.00569 1.88403 A31 1.96762 -0.00084 -0.00143 -0.00950 -0.01107 1.95655 A32 1.95356 -0.00129 -0.00742 -0.01044 -0.01781 1.93575 A33 1.88638 0.00014 -0.00057 0.00146 0.00063 1.88701 A34 1.99782 -0.01007 0.03040 -0.07596 -0.04556 1.95226 D1 -1.03091 0.00064 0.00892 0.04909 0.05815 -0.97276 D2 2.02753 -0.00090 -0.03363 -0.06113 -0.09573 1.93180 D3 0.99488 0.00097 0.01527 0.06276 0.07863 1.07350 D4 -2.22986 -0.00057 -0.02727 -0.04746 -0.07525 -2.30511 D5 3.06669 0.00150 0.01170 0.06237 0.07452 3.14121 D6 -0.15806 -0.00004 -0.03085 -0.04784 -0.07935 -0.23741 D7 0.92479 -0.00043 -0.00319 -0.00172 -0.00481 0.91998 D8 3.05796 -0.00072 0.00179 -0.00452 -0.00261 3.05536 D9 -1.21335 0.00059 0.00862 0.00371 0.01249 -1.20085 D10 -1.07085 -0.00149 -0.01797 -0.02934 -0.04733 -1.11817 D11 1.06233 -0.00178 -0.01299 -0.03213 -0.04512 1.01720 D12 3.07420 -0.00046 -0.00616 -0.02390 -0.03002 3.04418 D13 3.12807 0.00002 -0.00435 -0.00804 -0.01246 3.11561 D14 -1.02194 -0.00026 0.00063 -0.01083 -0.01026 -1.03220 D15 0.98993 0.00105 0.00746 -0.00260 0.00484 0.99477 D16 1.04668 -0.00047 -0.00968 -0.05174 -0.06135 0.98533 D17 -0.96865 -0.00189 -0.02080 -0.06707 -0.08752 -1.05617 D18 -3.10071 -0.00070 -0.01957 -0.04823 -0.06745 3.11502 D19 -2.00456 0.00064 0.03273 0.06779 0.09971 -1.90485 D20 2.26330 -0.00077 0.02161 0.05246 0.07354 2.33684 D21 0.13124 0.00042 0.02284 0.07130 0.09360 0.22484 D22 3.10880 0.00231 -0.07992 0.29470 0.21388 -2.96050 D23 -0.12238 0.00117 -0.12163 0.17650 0.05577 -0.06661 D24 -0.97956 0.00129 0.00164 0.02178 0.02291 -0.95665 D25 1.17763 0.00018 -0.01029 0.00434 -0.00633 1.17129 D26 -3.09565 0.00124 -0.00668 0.01522 0.00819 -3.08746 D27 1.06670 0.00008 0.01877 0.01525 0.03394 1.10064 D28 -3.05930 -0.00102 0.00683 -0.00219 0.00470 -3.05460 D29 -1.04940 0.00003 0.01045 0.00869 0.01923 -1.03017 D30 -3.10370 0.00004 0.01401 0.00000 0.01383 -3.08987 D31 -0.94651 -0.00107 0.00208 -0.01744 -0.01541 -0.96192 D32 1.06339 -0.00001 0.00569 -0.00656 -0.00089 1.06251 D33 1.01548 -0.00112 0.00761 0.00258 0.01003 1.02551 D34 -1.11025 -0.00133 0.00834 -0.00577 0.00259 -1.10766 D35 3.12392 -0.00132 0.00881 -0.00589 0.00295 3.12687 D36 -1.11406 -0.00007 0.01877 0.01714 0.03573 -1.07833 D37 3.04340 -0.00028 0.01950 0.00878 0.02829 3.07168 D38 0.99438 -0.00027 0.01997 0.00866 0.02864 1.02303 D39 3.05424 0.00068 0.02152 0.02449 0.04574 3.09998 D40 0.92851 0.00047 0.02225 0.01614 0.03830 0.96681 D41 -1.12050 0.00048 0.02272 0.01602 0.03865 -1.08185 D42 -0.98200 -0.00046 -0.00568 -0.02106 -0.02660 -1.00860 D43 -3.04051 -0.00151 -0.02064 -0.02962 -0.05008 -3.09059 D44 1.11152 -0.00011 -0.01342 -0.01672 -0.03010 1.08143 D45 1.14329 0.00023 -0.00715 -0.01033 -0.01747 1.12582 D46 -0.91522 -0.00081 -0.02211 -0.01889 -0.04095 -0.95617 D47 -3.04637 0.00059 -0.01489 -0.00598 -0.02096 -3.06734 D48 -3.10507 0.00054 -0.00588 -0.00784 -0.01370 -3.11877 D49 1.11960 -0.00050 -0.02084 -0.01641 -0.03718 1.08242 D50 -1.01155 0.00090 -0.01361 -0.00350 -0.01719 -1.02875 Item Value Threshold Converged? Maximum Force 0.061394 0.000450 NO RMS Force 0.006396 0.000300 NO Maximum Displacement 0.293212 0.001800 NO RMS Displacement 0.053308 0.001200 NO Predicted change in Energy=-5.137697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011048 -0.034074 -0.008802 2 6 0 -0.023631 -0.063132 1.483975 3 6 0 1.267812 -0.091406 2.203020 4 6 0 2.097486 1.166654 1.727607 5 6 0 2.222740 1.173835 0.206401 6 6 0 0.846063 1.198046 -0.463393 7 1 0 0.918024 1.151799 -1.553490 8 1 0 0.297299 2.107961 -0.196480 9 1 0 2.788415 0.295683 -0.130000 10 1 0 2.786478 2.057697 -0.112952 11 1 0 1.596748 2.072979 2.084838 12 1 0 3.072174 1.107229 2.221540 13 1 0 1.823062 -0.990698 1.918634 14 1 0 1.124046 -0.083994 3.286849 15 8 0 -1.128489 0.204282 2.059642 16 1 0 -1.016038 0.324968 3.032480 17 1 0 0.479076 -0.949251 -0.359114 18 17 0 -1.644525 -0.002254 -0.748889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493113 0.000000 3 C 2.555568 1.478395 0.000000 4 C 2.983752 2.463913 1.580219 0.000000 5 C 2.548561 2.865042 2.549356 1.526371 0.000000 6 C 1.568250 2.477736 2.991708 2.523396 1.531160 7 H 2.157668 3.404257 3.972314 3.486682 2.190886 8 H 2.172237 2.764158 3.396573 2.798007 2.177666 9 H 2.821421 3.262095 2.811593 2.164873 1.097408 10 H 3.494639 3.865851 3.505527 2.157852 1.095901 11 H 3.377574 2.747660 2.192425 1.095344 2.174593 12 H 3.972815 3.390834 2.166285 1.094312 2.187867 13 H 2.827384 2.111772 1.094488 2.183109 2.788671 14 H 3.486007 2.137277 1.093347 2.223273 3.504059 15 O 2.363038 1.274211 2.418728 3.382798 3.950351 16 H 3.223090 1.879724 2.465226 3.479247 4.381436 17 H 1.095668 2.105920 2.814700 3.383890 2.804936 18 Cl 1.793597 2.759834 4.147701 4.637028 4.153493 6 7 8 9 10 6 C 0.000000 7 H 1.093448 0.000000 8 H 1.095596 1.772292 0.000000 9 H 2.167520 2.501524 3.081303 0.000000 10 H 2.151051 2.527236 2.491088 1.762097 0.000000 11 H 2.796876 3.814010 2.625682 3.079669 2.499195 12 H 3.488938 4.346631 3.814213 2.503771 2.536704 13 H 3.379227 4.179118 4.050104 2.604531 3.787905 14 H 3.973061 4.999851 4.197828 3.819573 4.348468 15 O 3.354419 4.259193 3.278254 4.488321 4.845852 16 H 4.055960 5.045331 3.915367 4.947322 5.230222 17 H 2.180926 2.456343 3.066926 2.633515 3.798215 18 Cl 2.779434 2.923334 2.920418 4.485839 4.927637 11 12 13 14 15 11 H 0.000000 12 H 1.768684 0.000000 13 H 3.076517 2.460351 0.000000 14 H 2.514122 2.519741 1.784026 0.000000 15 O 3.304479 4.299662 3.187399 2.581289 0.000000 16 H 3.283325 4.240641 3.321463 2.193607 0.986724 17 H 4.044251 4.196790 2.645024 3.802329 3.124946 18 Cl 4.779378 5.683455 4.485182 4.894778 2.863005 16 17 18 16 H 0.000000 17 H 3.919427 0.000000 18 Cl 3.847184 2.357628 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.585767 -0.332319 0.448050 2 6 0 0.097689 0.974096 0.212354 3 6 0 1.537748 1.087317 0.527098 4 6 0 2.287921 -0.033027 -0.297014 5 6 0 1.683309 -1.402707 0.000023 6 6 0 0.192345 -1.437882 -0.346734 7 1 0 -0.266858 -2.396901 -0.091698 8 1 0 0.035247 -1.258586 -1.416081 9 1 0 1.828915 -1.658450 1.057235 10 1 0 2.200779 -2.169444 -0.587632 11 1 0 2.213675 0.206294 -1.363312 12 1 0 3.344003 0.021588 -0.015541 13 1 0 1.694420 0.887113 1.591653 14 1 0 1.924315 2.081307 0.286357 15 8 0 -0.525219 1.835761 -0.489881 16 1 0 0.052723 2.597041 -0.734952 17 1 0 -0.519223 -0.558747 1.517999 18 17 0 -2.328572 -0.327657 0.024257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7512868 1.3396525 0.9834382 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.9012607705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.585767 -0.332319 0.448050 2 C 2 1.9255 1.100 0.097689 0.974096 0.212354 3 C 3 1.9255 1.100 1.537748 1.087317 0.527098 4 C 4 1.9255 1.100 2.287921 -0.033027 -0.297014 5 C 5 1.9255 1.100 1.683309 -1.402707 0.000023 6 C 6 1.9255 1.100 0.192345 -1.437882 -0.346734 7 H 7 1.4430 1.100 -0.266858 -2.396901 -0.091698 8 H 8 1.4430 1.100 0.035247 -1.258586 -1.416081 9 H 9 1.4430 1.100 1.828915 -1.658450 1.057235 10 H 10 1.4430 1.100 2.200779 -2.169444 -0.587632 11 H 11 1.4430 1.100 2.213675 0.206294 -1.363312 12 H 12 1.4430 1.100 3.344003 0.021588 -0.015541 13 H 13 1.4430 1.100 1.694420 0.887113 1.591653 14 H 14 1.4430 1.100 1.924315 2.081307 0.286357 15 O 15 1.7500 1.100 -0.525219 1.835761 -0.489881 16 H 16 1.4430 1.100 0.052723 2.597041 -0.734952 17 H 17 1.4430 1.100 -0.519223 -0.558747 1.517999 18 Cl 18 1.9735 1.100 -2.328572 -0.327657 0.024257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.56D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999914 0.002834 0.001708 0.012702 Ang= 1.50 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5459403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1338 1166. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1338 1166. Error on total polarization charges = 0.00696 SCF Done: E(RB3LYP) = -769.891390373 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0059 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 0.003027126 -0.007824121 -0.001578033 2 6 0.003494720 0.016636137 -0.004633090 3 6 0.001223999 0.000493303 -0.001551840 4 6 -0.001605753 -0.003133441 0.001428297 5 6 0.001149109 0.000648792 -0.000931671 6 6 -0.001471886 -0.000881961 0.002522808 7 1 -0.000242176 -0.000764027 0.000782088 8 1 0.000461695 -0.000130695 -0.000547057 9 1 0.000347968 0.000800452 -0.000026346 10 1 -0.000534068 -0.000007089 0.000080126 11 1 0.000475906 0.000045043 -0.000088654 12 1 -0.000886065 -0.000580366 -0.000414326 13 1 -0.000272950 -0.000832986 0.000113394 14 1 -0.000211683 -0.000782804 -0.000098970 15 8 0.000465786 -0.001686984 0.006288702 16 1 -0.003843118 -0.002734035 -0.001648523 17 1 -0.000340954 0.000753001 -0.000102833 18 17 -0.001237656 -0.000018219 0.000405927 ------------------------------------------------------------------- Cartesian Forces: Max 0.016636137 RMS 0.003011075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833175 RMS 0.001259772 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.55D-03 DEPred=-5.14D-03 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.2000D+00 1.2512D+00 Trust test= 6.91D-01 RLast= 4.17D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00516 0.00561 0.01223 0.02238 Eigenvalues --- 0.02384 0.03231 0.04144 0.04415 0.04568 Eigenvalues --- 0.04913 0.04982 0.05571 0.06100 0.06312 Eigenvalues --- 0.06702 0.07826 0.07949 0.08052 0.08075 Eigenvalues --- 0.08396 0.09063 0.10582 0.11947 0.13840 Eigenvalues --- 0.16207 0.16614 0.18063 0.22601 0.23430 Eigenvalues --- 0.26148 0.27137 0.27742 0.27935 0.28475 Eigenvalues --- 0.28626 0.28954 0.31882 0.31908 0.31954 Eigenvalues --- 0.31991 0.32027 0.32048 0.32060 0.32116 Eigenvalues --- 0.32333 0.39458 0.53849 RFO step: Lambda=-2.31942610D-03 EMin= 3.06906514D-03 Quartic linear search produced a step of -0.24112. Iteration 1 RMS(Cart)= 0.04466904 RMS(Int)= 0.00266005 Iteration 2 RMS(Cart)= 0.00324155 RMS(Int)= 0.00133499 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00133499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82157 -0.00079 -0.00089 -0.00065 -0.00057 2.82100 R2 2.96356 -0.00165 0.00150 -0.00936 -0.00795 2.95561 R3 2.07051 -0.00077 -0.00184 0.00381 0.00197 2.07248 R4 3.38941 0.00097 0.00144 -0.00127 0.00017 3.38958 R5 2.79376 -0.00087 0.00305 -0.00841 -0.00453 2.78923 R6 2.40791 0.00410 0.02828 -0.03840 -0.01012 2.39779 R7 2.98618 -0.00359 0.00267 -0.01441 -0.01166 2.97452 R8 2.06828 0.00053 -0.00175 0.00548 0.00372 2.07201 R9 2.06613 -0.00008 -0.00061 0.00322 0.00261 2.06874 R10 2.88442 0.00006 0.00123 0.00394 0.00424 2.88866 R11 2.06990 -0.00023 -0.00071 0.00267 0.00197 2.07187 R12 2.06795 -0.00094 -0.00156 0.00353 0.00197 2.06992 R13 2.89347 0.00001 0.00113 0.00374 0.00407 2.89754 R14 2.07380 -0.00045 -0.00090 0.00266 0.00176 2.07556 R15 2.07095 -0.00031 -0.00107 0.00355 0.00248 2.07343 R16 2.06632 -0.00077 -0.00168 0.00414 0.00246 2.06877 R17 2.07038 -0.00046 -0.00075 0.00250 0.00175 2.07212 R18 1.86464 -0.00240 -0.00035 0.00332 0.00297 1.86761 A1 1.88568 -0.00150 -0.00197 -0.01786 -0.01828 1.86740 A2 1.88301 0.00125 -0.00787 0.02385 0.01614 1.89915 A3 1.98800 -0.00094 0.00043 -0.00302 -0.00371 1.98429 A4 1.89555 0.00012 0.00007 0.00405 0.00378 1.89934 A5 1.94357 0.00124 0.00397 -0.00157 0.00196 1.94553 A6 1.86532 -0.00010 0.00485 -0.00374 0.00133 1.86665 A7 2.07062 -0.00004 -0.00300 0.00416 -0.00220 2.06842 A8 2.04306 0.00084 -0.00030 0.02766 0.01878 2.06184 A9 2.14328 0.00003 0.00882 0.00934 0.00954 2.15282 A10 1.87244 -0.00001 -0.00663 0.00261 -0.00273 1.86972 A11 1.90975 -0.00020 0.00200 -0.01349 -0.01138 1.89837 A12 1.94673 -0.00041 -0.00069 0.00868 0.00719 1.95392 A13 1.88558 0.00045 -0.00316 0.00863 0.00535 1.89093 A14 1.94107 0.00053 0.00505 0.00175 0.00620 1.94728 A15 1.90694 -0.00034 0.00312 -0.00822 -0.00494 1.90200 A16 1.92481 0.00016 0.00075 0.00291 0.00338 1.92819 A17 1.89716 -0.00029 0.00235 -0.00353 -0.00123 1.89593 A18 1.86358 0.00010 -0.00753 0.01392 0.00668 1.87026 A19 1.93762 0.00014 0.00401 -0.00964 -0.00515 1.93247 A20 1.95736 -0.00020 0.00053 -0.00408 -0.00382 1.95354 A21 1.88063 0.00007 -0.00063 0.00121 0.00051 1.88114 A22 1.94148 -0.00054 0.00177 0.00798 0.00985 1.95133 A23 1.92201 0.00009 -0.00198 0.00215 -0.00010 1.92191 A24 1.91392 0.00030 0.00189 -0.00696 -0.00487 1.90905 A25 1.91986 -0.00007 -0.00128 0.00124 -0.00026 1.91959 A26 1.89893 0.00042 -0.00057 -0.00236 -0.00276 1.89618 A27 1.86596 -0.00018 0.00011 -0.00259 -0.00247 1.86348 A28 1.93069 0.00047 -0.00038 0.00677 0.00571 1.93640 A29 1.86682 -0.00056 -0.00566 0.00613 0.00095 1.86777 A30 1.88403 0.00012 -0.00137 0.00655 0.00516 1.88920 A31 1.95655 -0.00019 0.00267 -0.00993 -0.00757 1.94898 A32 1.93575 0.00004 0.00429 -0.00839 -0.00343 1.93232 A33 1.88701 0.00010 -0.00015 -0.00017 -0.00039 1.88662 A34 1.95226 0.00583 0.01099 -0.01725 -0.00626 1.94599 D1 -0.97276 -0.00190 -0.01402 -0.02651 -0.04072 -1.01348 D2 1.93180 0.00182 0.02308 0.15758 0.18120 2.11300 D3 1.07350 -0.00188 -0.01896 -0.01852 -0.03756 1.03594 D4 -2.30511 0.00183 0.01814 0.16558 0.18435 -2.12076 D5 3.14121 -0.00172 -0.01797 -0.00883 -0.02714 3.11407 D6 -0.23741 0.00199 0.01913 0.17527 0.19478 -0.04263 D7 0.91998 0.00113 0.00116 0.00830 0.01054 0.93053 D8 3.05536 0.00083 0.00063 0.00411 0.00529 3.06065 D9 -1.20085 0.00072 -0.00301 0.01031 0.00792 -1.19293 D10 -1.11817 0.00040 0.01141 -0.01241 -0.00060 -1.11877 D11 1.01720 0.00009 0.01088 -0.01660 -0.00585 1.01135 D12 3.04418 -0.00002 0.00724 -0.01040 -0.00323 3.04095 D13 3.11561 -0.00029 0.00301 -0.00942 -0.00572 3.10989 D14 -1.03220 -0.00059 0.00247 -0.01361 -0.01097 -1.04317 D15 0.99477 -0.00070 -0.00117 -0.00741 -0.00834 0.98643 D16 0.98533 0.00204 0.01479 0.01922 0.03392 1.01925 D17 -1.05617 0.00161 0.02110 0.01467 0.03505 -1.02112 D18 3.11502 0.00244 0.01626 0.02843 0.04425 -3.12392 D19 -1.90485 -0.00201 -0.02404 -0.17861 -0.20155 -2.10640 D20 2.33684 -0.00244 -0.01773 -0.18315 -0.20042 2.13642 D21 0.22484 -0.00161 -0.02257 -0.16939 -0.19122 0.03363 D22 -2.96050 -0.00460 -0.05157 -0.06247 -0.11499 -3.07549 D23 -0.06661 -0.00072 -0.01345 0.12931 0.11682 0.05021 D24 -0.95665 -0.00026 -0.00552 0.01864 0.01232 -0.94433 D25 1.17129 -0.00018 0.00153 0.00626 0.00728 1.17857 D26 -3.08746 -0.00018 -0.00198 0.01319 0.01076 -3.07670 D27 1.10064 -0.00026 -0.00818 0.00871 0.00029 1.10093 D28 -3.05460 -0.00018 -0.00113 -0.00367 -0.00475 -3.05935 D29 -1.03017 -0.00018 -0.00464 0.00326 -0.00127 -1.03144 D30 -3.08987 -0.00008 -0.00333 0.00514 0.00139 -3.08848 D31 -0.96192 0.00001 0.00372 -0.00724 -0.00366 -0.96558 D32 1.06251 0.00000 0.00021 -0.00031 -0.00017 1.06233 D33 1.02551 -0.00087 -0.00242 -0.03265 -0.03546 0.99006 D34 -1.10766 -0.00047 -0.00062 -0.04111 -0.04179 -1.14945 D35 3.12687 -0.00049 -0.00071 -0.03507 -0.03582 3.09105 D36 -1.07833 -0.00070 -0.00862 -0.02383 -0.03277 -1.11110 D37 3.07168 -0.00030 -0.00682 -0.03230 -0.03910 3.03258 D38 1.02303 -0.00032 -0.00691 -0.02625 -0.03314 0.98989 D39 3.09998 -0.00075 -0.01103 -0.01583 -0.02726 3.07273 D40 0.96681 -0.00035 -0.00923 -0.02429 -0.03359 0.93322 D41 -1.08185 -0.00038 -0.00932 -0.01825 -0.02762 -1.10947 D42 -1.00860 0.00007 0.00641 0.01193 0.01875 -0.98985 D43 -3.09059 0.00058 0.01208 0.00614 0.01871 -3.07188 D44 1.08143 0.00055 0.00726 0.01910 0.02674 1.10816 D45 1.12582 -0.00023 0.00421 0.02091 0.02515 1.15097 D46 -0.95617 0.00028 0.00987 0.01511 0.02511 -0.93106 D47 -3.06734 0.00025 0.00505 0.02808 0.03314 -3.03420 D48 -3.11877 -0.00024 0.00330 0.01711 0.02043 -3.09834 D49 1.08242 0.00027 0.00896 0.01132 0.02039 1.10281 D50 -1.02875 0.00024 0.00415 0.02429 0.02842 -1.00033 Item Value Threshold Converged? Maximum Force 0.005833 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.267116 0.001800 NO RMS Displacement 0.044272 0.001200 NO Predicted change in Energy=-2.260466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017013 -0.014649 -0.002492 2 6 0 -0.033571 0.015318 1.489926 3 6 0 1.253119 -0.049094 2.210234 4 6 0 2.118322 1.172560 1.723805 5 6 0 2.232024 1.174088 0.199425 6 6 0 0.854842 1.195079 -0.474356 7 1 0 0.936741 1.125288 -1.563804 8 1 0 0.318416 2.120134 -0.231705 9 1 0 2.801578 0.297589 -0.137785 10 1 0 2.793732 2.059790 -0.122900 11 1 0 1.648883 2.097605 2.078742 12 1 0 3.097678 1.087696 2.206985 13 1 0 1.770508 -0.973162 1.926280 14 1 0 1.115208 -0.037604 3.296180 15 8 0 -1.155844 0.111963 2.074015 16 1 0 -1.049149 0.183616 3.053919 17 1 0 0.460742 -0.945116 -0.332275 18 17 0 -1.650525 0.025225 -0.742329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492811 0.000000 3 C 2.551583 1.475996 0.000000 4 C 2.991525 2.454496 1.574048 0.000000 5 C 2.551869 2.853255 2.549075 1.528616 0.000000 6 C 1.564042 2.457542 2.985567 2.535508 1.533315 7 H 2.155643 3.390988 3.965177 3.493814 2.188405 8 H 2.173097 2.741925 3.397393 2.821626 2.177791 9 H 2.839058 3.281339 2.833920 2.167471 1.098341 10 H 3.495437 3.843788 3.502055 2.157237 1.097213 11 H 3.401229 2.741035 2.186832 1.096385 2.173654 12 H 3.974702 3.386575 2.166726 1.095356 2.187949 13 H 2.798953 2.102902 1.096459 2.183138 2.793870 14 H 3.487648 2.141273 1.094729 2.223308 3.507901 15 O 2.371677 1.268857 2.418181 3.459432 4.014953 16 H 3.232068 1.872378 2.463007 3.574925 4.460412 17 H 1.096711 2.118300 2.809817 3.385201 2.812681 18 Cl 1.793687 2.756374 4.141775 4.647838 4.157039 6 7 8 9 10 6 C 0.000000 7 H 1.094748 0.000000 8 H 1.096521 1.773846 0.000000 9 H 2.169920 2.489224 3.081653 0.000000 10 H 2.151869 2.529410 2.478441 1.762281 0.000000 11 H 2.821943 3.836754 2.666236 3.079246 2.481801 12 H 3.497347 4.346253 3.838936 2.491965 2.542776 13 H 3.361958 4.156843 4.041527 2.634060 3.800647 14 H 3.975455 5.000361 4.211494 3.840353 4.348173 15 O 3.422016 4.317345 3.394486 4.537368 4.921342 16 H 4.134848 5.114085 4.051624 5.002806 5.327283 17 H 2.180811 2.455567 3.070200 2.657378 3.810005 18 Cl 2.777990 2.928977 2.919950 4.501209 4.926922 11 12 13 14 15 11 H 0.000000 12 H 1.770697 0.000000 13 H 3.076954 2.467248 0.000000 14 H 2.515171 2.526427 1.783623 0.000000 15 O 3.436464 4.366026 3.124557 2.583357 0.000000 16 H 3.448725 4.327914 3.249642 2.189081 0.988296 17 H 4.059906 4.187315 2.611004 3.797050 3.085612 18 Cl 4.810332 5.689704 4.452158 4.895180 2.860774 16 17 18 16 H 0.000000 17 H 3.875580 0.000000 18 Cl 3.846848 2.359482 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.577559 -0.337515 0.439070 2 6 0 0.094458 0.960668 0.136421 3 6 0 1.522356 1.111412 0.478398 4 6 0 2.305167 -0.015631 -0.292709 5 6 0 1.709228 -1.388682 0.017538 6 6 0 0.215146 -1.450826 -0.321447 7 1 0 -0.225060 -2.410949 -0.033597 8 1 0 0.055443 -1.311826 -1.397333 9 1 0 1.864676 -1.637560 1.075956 10 1 0 2.233868 -2.154043 -0.567996 11 1 0 2.254581 0.195393 -1.367405 12 1 0 3.354840 0.053211 0.012662 13 1 0 1.646975 0.943459 1.554727 14 1 0 1.900294 2.107716 0.227457 15 8 0 -0.590057 1.873695 -0.418393 16 1 0 -0.036218 2.664989 -0.627786 17 1 0 -0.509452 -0.528185 1.516930 18 17 0 -2.319545 -0.364018 0.012347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7296218 1.3440649 0.9731168 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.4747009303 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.577559 -0.337515 0.439070 2 C 2 1.9255 1.100 0.094458 0.960668 0.136421 3 C 3 1.9255 1.100 1.522356 1.111412 0.478398 4 C 4 1.9255 1.100 2.305167 -0.015631 -0.292709 5 C 5 1.9255 1.100 1.709228 -1.388682 0.017538 6 C 6 1.9255 1.100 0.215146 -1.450826 -0.321447 7 H 7 1.4430 1.100 -0.225060 -2.410949 -0.033597 8 H 8 1.4430 1.100 0.055443 -1.311826 -1.397333 9 H 9 1.4430 1.100 1.864676 -1.637560 1.075956 10 H 10 1.4430 1.100 2.233868 -2.154043 -0.567996 11 H 11 1.4430 1.100 2.254581 0.195393 -1.367405 12 H 12 1.4430 1.100 3.354840 0.053211 0.012662 13 H 13 1.4430 1.100 1.646975 0.943459 1.554727 14 H 14 1.4430 1.100 1.900294 2.107716 0.227457 15 O 15 1.7500 1.100 -0.590057 1.873695 -0.418393 16 H 16 1.4430 1.100 -0.036218 2.664989 -0.627786 17 H 17 1.4430 1.100 -0.509452 -0.528185 1.516930 18 Cl 18 1.9735 1.100 -2.319545 -0.364018 0.012347 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 0.000820 -0.000300 -0.007532 Ang= 0.87 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1047 127. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 1355 1351. Error on total polarization charges = 0.00695 SCF Done: E(RB3LYP) = -769.892281761 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0058 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 0.002818097 0.004939316 0.000102340 2 6 0.003592389 -0.015069369 -0.005112898 3 6 0.002860011 0.008921249 -0.001442631 4 6 0.000044576 -0.002244565 0.002126945 5 6 0.002569022 0.000401989 -0.001168335 6 6 -0.000509634 -0.000174671 -0.001135391 7 1 -0.000192223 0.000262868 0.001479807 8 1 0.000426938 -0.000506983 -0.000705411 9 1 -0.000329152 0.000866588 0.000373700 10 1 -0.001006214 -0.000843821 0.000097858 11 1 0.000944389 -0.000344330 -0.000051792 12 1 -0.001419811 0.000184185 -0.000916403 13 1 -0.001078822 -0.000416048 -0.000423696 14 1 -0.000820671 -0.000428325 -0.001076375 15 8 -0.002037090 0.005957483 0.008345229 16 1 -0.004103479 -0.001803045 -0.003062585 17 1 -0.000576983 0.000725332 0.002559893 18 17 -0.001181344 -0.000427853 0.000009745 ------------------------------------------------------------------- Cartesian Forces: Max 0.015069369 RMS 0.003245355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008186374 RMS 0.001457219 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.91D-04 DEPred=-2.26D-03 R= 3.94D-01 Trust test= 3.94D-01 RLast= 5.26D-01 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00518 0.00584 0.01655 0.02252 Eigenvalues --- 0.02506 0.03474 0.04111 0.04253 0.04740 Eigenvalues --- 0.04954 0.05182 0.05532 0.06097 0.06551 Eigenvalues --- 0.06745 0.07711 0.07977 0.08145 0.08185 Eigenvalues --- 0.08372 0.09215 0.10507 0.11986 0.13765 Eigenvalues --- 0.15898 0.16531 0.17464 0.23282 0.23597 Eigenvalues --- 0.26139 0.27066 0.27113 0.27873 0.28297 Eigenvalues --- 0.28566 0.28935 0.31887 0.31908 0.31947 Eigenvalues --- 0.31981 0.32028 0.32037 0.32069 0.32073 Eigenvalues --- 0.32614 0.39517 0.51035 RFO step: Lambda=-8.31591584D-04 EMin= 4.47658874D-03 Quartic linear search produced a step of -0.32256. Iteration 1 RMS(Cart)= 0.01262522 RMS(Int)= 0.00061223 Iteration 2 RMS(Cart)= 0.00060513 RMS(Int)= 0.00034037 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00034037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 -0.00206 0.00018 -0.00740 -0.00745 2.81356 R2 2.95561 0.00002 0.00257 -0.00227 0.00032 2.95593 R3 2.07248 -0.00166 -0.00064 -0.00308 -0.00371 2.06877 R4 3.38958 0.00107 -0.00005 0.00277 0.00272 3.39230 R5 2.78923 -0.00040 0.00146 -0.00506 -0.00383 2.78540 R6 2.39779 0.00819 0.00326 0.00381 0.00707 2.40486 R7 2.97452 -0.00166 0.00376 -0.00666 -0.00292 2.97160 R8 2.07201 -0.00004 -0.00120 0.00103 -0.00017 2.07184 R9 2.06874 -0.00097 -0.00084 -0.00212 -0.00296 2.06577 R10 2.88866 0.00039 -0.00137 0.00141 0.00026 2.88893 R11 2.07187 -0.00074 -0.00063 -0.00148 -0.00212 2.06975 R12 2.06992 -0.00168 -0.00064 -0.00353 -0.00417 2.06575 R13 2.89754 0.00051 -0.00131 0.00093 -0.00016 2.89738 R14 2.07556 -0.00096 -0.00057 -0.00200 -0.00257 2.07299 R15 2.07343 -0.00123 -0.00080 -0.00232 -0.00312 2.07031 R16 2.06877 -0.00151 -0.00079 -0.00304 -0.00384 2.06494 R17 2.07212 -0.00079 -0.00056 -0.00181 -0.00238 2.06975 R18 1.86761 -0.00359 -0.00096 -0.00827 -0.00923 1.85838 A1 1.86740 0.00233 0.00590 0.00788 0.01344 1.88084 A2 1.89915 -0.00181 -0.00521 -0.01104 -0.01633 1.88282 A3 1.98429 -0.00145 0.00120 -0.00439 -0.00300 1.98129 A4 1.89934 -0.00014 -0.00122 0.00299 0.00192 1.90126 A5 1.94553 0.00053 -0.00063 0.00372 0.00319 1.94872 A6 1.86665 0.00046 -0.00043 0.00060 0.00007 1.86672 A7 2.06842 -0.00188 0.00071 -0.00451 -0.00307 2.06535 A8 2.06184 -0.00022 -0.00606 0.00241 -0.00147 2.06037 A9 2.15282 0.00208 -0.00308 0.00212 0.00125 2.15407 A10 1.86972 0.00259 0.00088 0.01467 0.01520 1.88492 A11 1.89837 -0.00143 0.00367 -0.01266 -0.00907 1.88930 A12 1.95392 -0.00147 -0.00232 -0.00480 -0.00695 1.94697 A13 1.89093 -0.00035 -0.00173 0.00136 -0.00025 1.89068 A14 1.94728 0.00027 -0.00200 0.00464 0.00277 1.95005 A15 1.90200 0.00037 0.00159 -0.00331 -0.00181 1.90020 A16 1.92819 -0.00058 -0.00109 0.00726 0.00627 1.93446 A17 1.89593 0.00024 0.00040 0.00258 0.00299 1.89892 A18 1.87026 0.00046 -0.00216 -0.00231 -0.00456 1.86570 A19 1.93247 0.00034 0.00166 -0.00137 0.00011 1.93258 A20 1.95354 -0.00019 0.00123 -0.00376 -0.00241 1.95113 A21 1.88114 -0.00025 -0.00016 -0.00248 -0.00262 1.87853 A22 1.95133 -0.00024 -0.00318 0.00014 -0.00313 1.94819 A23 1.92191 -0.00026 0.00003 0.00153 0.00166 1.92357 A24 1.90905 0.00056 0.00157 -0.00053 0.00100 1.91005 A25 1.91959 0.00003 0.00009 0.00298 0.00316 1.92276 A26 1.89618 -0.00006 0.00089 -0.00379 -0.00294 1.89324 A27 1.86348 -0.00002 0.00080 -0.00046 0.00033 1.86381 A28 1.93640 -0.00081 -0.00184 0.00474 0.00308 1.93948 A29 1.86777 0.00049 -0.00031 -0.00227 -0.00271 1.86506 A30 1.88920 0.00017 -0.00167 0.00347 0.00180 1.89100 A31 1.94898 -0.00019 0.00244 -0.00358 -0.00104 1.94795 A32 1.93232 0.00068 0.00111 0.00041 0.00132 1.93364 A33 1.88662 -0.00033 0.00012 -0.00282 -0.00265 1.88397 A34 1.94599 0.00682 0.00202 0.03320 0.03522 1.98122 D1 -1.01348 0.00199 0.01313 0.01011 0.02326 -0.99022 D2 2.11300 -0.00027 -0.05845 0.01138 -0.04708 2.06593 D3 1.03594 0.00215 0.01212 0.01216 0.02416 1.06010 D4 -2.12076 -0.00011 -0.05947 0.01343 -0.04618 -2.16694 D5 3.11407 0.00056 0.00875 0.00250 0.01129 3.12536 D6 -0.04263 -0.00170 -0.06283 0.00377 -0.05905 -0.10167 D7 0.93053 0.00022 -0.00340 -0.00090 -0.00462 0.92590 D8 3.06065 -0.00018 -0.00171 -0.00391 -0.00579 3.05486 D9 -1.19293 -0.00023 -0.00255 -0.00663 -0.00938 -1.20232 D10 -1.11877 0.00115 0.00019 0.00626 0.00633 -1.11244 D11 1.01135 0.00075 0.00189 0.00325 0.00516 1.01651 D12 3.04095 0.00071 0.00104 0.00054 0.00157 3.04252 D13 3.10989 0.00037 0.00184 0.00145 0.00314 3.11303 D14 -1.04317 -0.00004 0.00354 -0.00155 0.00197 -1.04120 D15 0.98643 -0.00008 0.00269 -0.00427 -0.00162 0.98481 D16 1.01925 -0.00185 -0.01094 -0.01666 -0.02758 0.99166 D17 -1.02112 -0.00210 -0.01130 -0.01959 -0.03069 -1.05181 D18 -3.12392 -0.00068 -0.01427 -0.00397 -0.01820 3.14107 D19 -2.10640 0.00056 0.06501 -0.01801 0.04683 -2.05957 D20 2.13642 0.00031 0.06465 -0.02093 0.04372 2.18014 D21 0.03363 0.00173 0.06168 -0.00531 0.05621 0.08984 D22 -3.07549 -0.00029 0.03709 -0.06578 -0.02832 -3.10382 D23 0.05021 -0.00270 -0.03768 -0.06450 -0.10255 -0.05234 D24 -0.94433 -0.00005 -0.00397 0.01718 0.01350 -0.93083 D25 1.17857 0.00017 -0.00235 0.02170 0.01955 1.19812 D26 -3.07670 0.00024 -0.00347 0.01889 0.01560 -3.06110 D27 1.10093 -0.00052 -0.00009 0.01081 0.01081 1.11175 D28 -3.05935 -0.00031 0.00153 0.01533 0.01687 -3.04249 D29 -1.03144 -0.00024 0.00041 0.01252 0.01292 -1.01852 D30 -3.08848 -0.00013 -0.00045 0.01044 0.01011 -3.07837 D31 -0.96558 0.00009 0.00118 0.01496 0.01616 -0.94942 D32 1.06233 0.00016 0.00006 0.01215 0.01221 1.07455 D33 0.99006 -0.00036 0.01144 -0.02409 -0.01252 0.97753 D34 -1.14945 -0.00005 0.01348 -0.02908 -0.01558 -1.16503 D35 3.09105 -0.00021 0.01156 -0.02910 -0.01754 3.07350 D36 -1.11110 -0.00050 0.01057 -0.03120 -0.02051 -1.13161 D37 3.03258 -0.00019 0.01261 -0.03619 -0.02357 3.00901 D38 0.98989 -0.00035 0.01069 -0.03621 -0.02553 0.96436 D39 3.07273 -0.00030 0.00879 -0.02458 -0.01565 3.05707 D40 0.93322 0.00002 0.01083 -0.02957 -0.01871 0.91451 D41 -1.10947 -0.00014 0.00891 -0.02960 -0.02067 -1.13014 D42 -0.98985 0.00048 -0.00605 0.01505 0.00889 -0.98096 D43 -3.07188 0.00053 -0.00603 0.01712 0.01093 -3.06095 D44 1.10816 0.00060 -0.00862 0.02282 0.01409 1.12226 D45 1.15097 -0.00000 -0.00811 0.01921 0.01109 1.16206 D46 -0.93106 0.00005 -0.00810 0.02128 0.01313 -0.91793 D47 -3.03420 0.00013 -0.01069 0.02698 0.01629 -3.01791 D48 -3.09834 -0.00004 -0.00659 0.01815 0.01156 -3.08678 D49 1.10281 0.00001 -0.00658 0.02021 0.01360 1.11642 D50 -1.00033 0.00009 -0.00917 0.02592 0.01676 -0.98357 Item Value Threshold Converged? Maximum Force 0.008186 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.071951 0.001800 NO RMS Displacement 0.012768 0.001200 NO Predicted change in Energy=-6.903380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014021 -0.014691 0.002396 2 6 0 -0.033337 -0.003495 1.491099 3 6 0 1.253896 -0.047471 2.207820 4 6 0 2.123373 1.168621 1.720079 5 6 0 2.235835 1.179901 0.195509 6 6 0 0.855969 1.195329 -0.472714 7 1 0 0.934586 1.121541 -1.560101 8 1 0 0.319327 2.120096 -0.235183 9 1 0 2.812881 0.312653 -0.148389 10 1 0 2.785763 2.072342 -0.122905 11 1 0 1.667287 2.096298 2.082025 12 1 0 3.101534 1.071955 2.198447 13 1 0 1.770153 -0.973879 1.929842 14 1 0 1.110827 -0.033880 3.291492 15 8 0 -1.155565 0.139248 2.073966 16 1 0 -1.087224 0.170878 3.054489 17 1 0 0.464602 -0.944809 -0.320508 18 17 0 -1.650193 0.015690 -0.735501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488871 0.000000 3 C 2.544127 1.473971 0.000000 4 C 2.986489 2.465297 1.572502 0.000000 5 C 2.554642 2.868471 2.553438 1.528754 0.000000 6 C 1.564212 2.466700 2.981302 2.532858 1.533228 7 H 2.152272 3.392993 3.958001 3.489271 2.186051 8 H 2.173679 2.759359 3.397061 2.825410 2.177720 9 H 2.849784 3.299823 2.848130 2.167781 1.096981 10 H 3.494309 3.855053 3.503213 2.156864 1.095563 11 H 3.407040 2.765944 2.186884 1.095264 2.173010 12 H 3.963599 3.388857 2.160317 1.093150 2.184685 13 H 2.796134 2.094449 1.096369 2.181529 2.804201 14 H 3.476177 2.133413 1.093160 2.222746 3.510559 15 O 2.370279 1.272598 2.420389 3.454892 4.014119 16 H 3.240597 1.893481 2.499073 3.617192 4.498291 17 H 1.094745 2.101413 2.796541 3.373737 2.813882 18 Cl 1.795125 2.751789 4.135319 4.647465 4.162137 6 7 8 9 10 6 C 0.000000 7 H 1.092719 0.000000 8 H 1.095263 1.769481 0.000000 9 H 2.171131 2.485000 3.080941 0.000000 10 H 2.148400 2.529113 2.469453 1.760082 0.000000 11 H 2.827839 3.840844 2.680861 3.077096 2.472505 12 H 3.491831 4.338756 3.842113 2.483445 2.547383 13 H 3.363550 4.155557 4.045356 2.657347 3.811128 14 H 3.968017 4.990392 4.207556 3.853551 4.347378 15 O 3.412793 4.305818 3.381010 4.551648 4.908886 16 H 4.155318 5.126979 4.074282 5.048698 5.358305 17 H 2.180946 2.455051 3.069532 2.669316 3.811828 18 Cl 2.782347 2.929839 2.925381 4.511311 4.927758 11 12 13 14 15 11 H 0.000000 12 H 1.766322 0.000000 13 H 3.075667 2.455639 0.000000 14 H 2.511995 2.525972 1.781123 0.000000 15 O 3.434909 4.359854 3.133632 2.578541 0.000000 16 H 3.498609 4.369261 3.277179 2.220254 0.983410 17 H 4.057948 4.167239 2.601803 3.780733 3.087657 18 Cl 4.824216 5.683543 4.447704 4.882865 2.855351 16 17 18 16 H 0.000000 17 H 3.878598 0.000000 18 Cl 3.834716 2.359478 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.572300 -0.340311 0.437248 2 6 0 0.083443 0.966467 0.156057 3 6 0 1.513308 1.116015 0.481189 4 6 0 2.305826 -0.004809 -0.285903 5 6 0 1.719499 -1.385186 0.010527 6 6 0 0.225059 -1.448468 -0.326274 7 1 0 -0.211869 -2.408007 -0.039197 8 1 0 0.062585 -1.311687 -1.400748 9 1 0 1.881338 -1.647597 1.063293 10 1 0 2.242425 -2.139525 -0.587619 11 1 0 2.269847 0.209267 -1.359440 12 1 0 3.349132 0.069701 0.031804 13 1 0 1.639546 0.952102 1.557860 14 1 0 1.879894 2.114821 0.230187 15 8 0 -0.597355 1.861824 -0.439219 16 1 0 -0.089996 2.684387 -0.621078 17 1 0 -0.499716 -0.528086 1.513324 18 17 0 -2.317256 -0.371307 0.016959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7295270 1.3432829 0.9739536 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.4719456399 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.572300 -0.340311 0.437248 2 C 2 1.9255 1.100 0.083443 0.966467 0.156057 3 C 3 1.9255 1.100 1.513308 1.116015 0.481189 4 C 4 1.9255 1.100 2.305826 -0.004809 -0.285903 5 C 5 1.9255 1.100 1.719499 -1.385186 0.010527 6 C 6 1.9255 1.100 0.225059 -1.448468 -0.326274 7 H 7 1.4430 1.100 -0.211869 -2.408007 -0.039197 8 H 8 1.4430 1.100 0.062585 -1.311687 -1.400748 9 H 9 1.4430 1.100 1.881338 -1.647597 1.063293 10 H 10 1.4430 1.100 2.242425 -2.139525 -0.587619 11 H 11 1.4430 1.100 2.269847 0.209267 -1.359440 12 H 12 1.4430 1.100 3.349132 0.069701 0.031804 13 H 13 1.4430 1.100 1.639546 0.952102 1.557860 14 H 14 1.4430 1.100 1.879894 2.114821 0.230187 15 O 15 1.7500 1.100 -0.597355 1.861824 -0.439219 16 H 16 1.4430 1.100 -0.089996 2.684387 -0.621078 17 H 17 1.4430 1.100 -0.499716 -0.528086 1.513324 18 Cl 18 1.9735 1.100 -2.317256 -0.371307 0.016959 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000072 0.000011 -0.002485 Ang= -0.28 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 911 423. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 934 412. Error on total polarization charges = 0.00692 SCF Done: E(RB3LYP) = -769.892990164 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0058 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 0.000941503 0.002167587 -0.000610230 2 6 0.000177794 -0.001592324 0.000242684 3 6 0.002341309 0.002884106 -0.000662471 4 6 -0.000581470 -0.001528524 0.000995457 5 6 0.000736864 -0.000099938 -0.000227261 6 6 -0.000384192 -0.000735562 -0.000381088 7 1 -0.000102846 0.000004241 0.000106658 8 1 -0.000077102 -0.000168490 -0.000017521 9 1 -0.000255068 0.000056546 0.000146495 10 1 -0.000274470 -0.000027521 0.000019565 11 1 0.000033451 -0.000101681 0.000076569 12 1 -0.000125188 -0.000030195 -0.000140712 13 1 0.000012416 -0.000409131 0.000017560 14 1 -0.000239458 -0.000157659 -0.000047216 15 8 -0.002028614 -0.000197981 0.000372671 16 1 0.000261865 0.000169636 -0.000086224 17 1 0.000119012 -0.000115439 0.000575159 18 17 -0.000555806 -0.000117672 -0.000380095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884106 RMS 0.000789729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823905 RMS 0.000370131 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.08D-04 DEPred=-6.90D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.0182D+00 5.9456D-01 Trust test= 1.03D+00 RLast= 1.98D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00494 0.00556 0.01656 0.02214 Eigenvalues --- 0.02544 0.03440 0.04097 0.04164 0.04690 Eigenvalues --- 0.04938 0.05040 0.05514 0.06064 0.06417 Eigenvalues --- 0.06789 0.07683 0.08029 0.08120 0.08127 Eigenvalues --- 0.08408 0.09148 0.10598 0.11989 0.13824 Eigenvalues --- 0.16543 0.17305 0.18154 0.22408 0.23857 Eigenvalues --- 0.26084 0.26650 0.27145 0.27904 0.28320 Eigenvalues --- 0.28556 0.29243 0.31879 0.31908 0.31953 Eigenvalues --- 0.31964 0.32024 0.32029 0.32059 0.32077 Eigenvalues --- 0.32513 0.39637 0.56161 RFO step: Lambda=-1.08053322D-04 EMin= 4.48131298D-03 Quartic linear search produced a step of 0.03969. Iteration 1 RMS(Cart)= 0.01143002 RMS(Int)= 0.00007622 Iteration 2 RMS(Cart)= 0.00011014 RMS(Int)= 0.00001964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81356 0.00043 -0.00030 0.00208 0.00179 2.81534 R2 2.95593 -0.00097 0.00001 -0.00498 -0.00496 2.95097 R3 2.06877 -0.00003 -0.00015 0.00005 -0.00010 2.06867 R4 3.39230 0.00067 0.00011 0.00277 0.00288 3.39518 R5 2.78540 0.00112 -0.00015 0.00476 0.00460 2.79000 R6 2.40486 0.00169 0.00028 0.00181 0.00209 2.40695 R7 2.97160 -0.00182 -0.00012 -0.00853 -0.00866 2.96294 R8 2.07184 0.00036 -0.00001 0.00183 0.00182 2.07366 R9 2.06577 -0.00002 -0.00012 0.00018 0.00007 2.06584 R10 2.88893 0.00031 0.00001 0.00099 0.00100 2.88993 R11 2.06975 -0.00009 -0.00008 -0.00009 -0.00018 2.06957 R12 2.06575 -0.00016 -0.00017 -0.00040 -0.00056 2.06519 R13 2.89738 0.00039 -0.00001 0.00054 0.00054 2.89792 R14 2.07299 -0.00022 -0.00010 -0.00057 -0.00068 2.07232 R15 2.07031 -0.00017 -0.00012 -0.00032 -0.00045 2.06987 R16 2.06494 -0.00012 -0.00015 -0.00013 -0.00029 2.06465 R17 2.06975 -0.00010 -0.00009 -0.00014 -0.00024 2.06951 R18 1.85838 -0.00005 -0.00037 -0.00005 -0.00042 1.85796 A1 1.88084 0.00054 0.00053 0.00611 0.00663 1.88747 A2 1.88282 -0.00049 -0.00065 -0.00816 -0.00882 1.87400 A3 1.98129 -0.00009 -0.00012 0.00131 0.00117 1.98246 A4 1.90126 -0.00013 0.00008 -0.00091 -0.00081 1.90045 A5 1.94872 0.00004 0.00013 0.00166 0.00176 1.95048 A6 1.86672 0.00010 0.00000 -0.00061 -0.00061 1.86611 A7 2.06535 -0.00074 -0.00012 -0.00170 -0.00194 2.06341 A8 2.06037 -0.00005 -0.00006 -0.00023 -0.00030 2.06007 A9 2.15407 0.00078 0.00005 0.00288 0.00292 2.15699 A10 1.88492 0.00063 0.00060 0.01098 0.01155 1.89647 A11 1.88930 -0.00025 -0.00036 -0.00683 -0.00722 1.88208 A12 1.94697 -0.00039 -0.00028 -0.00321 -0.00351 1.94346 A13 1.89068 -0.00013 -0.00001 0.00060 0.00062 1.89131 A14 1.95005 0.00013 0.00011 0.00173 0.00185 1.95190 A15 1.90020 0.00001 -0.00007 -0.00343 -0.00353 1.89667 A16 1.93446 -0.00020 0.00025 0.00187 0.00209 1.93655 A17 1.89892 -0.00000 0.00012 -0.00053 -0.00040 1.89852 A18 1.86570 0.00009 -0.00018 0.00032 0.00014 1.86584 A19 1.93258 0.00016 0.00000 0.00011 0.00010 1.93268 A20 1.95113 -0.00002 -0.00010 -0.00171 -0.00178 1.94935 A21 1.87853 -0.00002 -0.00010 -0.00009 -0.00020 1.87833 A22 1.94819 0.00038 -0.00012 0.00003 -0.00015 1.94804 A23 1.92357 -0.00023 0.00007 0.00003 0.00012 1.92369 A24 1.91005 0.00003 0.00004 -0.00005 0.00000 1.91005 A25 1.92276 -0.00016 0.00013 -0.00037 -0.00022 1.92254 A26 1.89324 -0.00020 -0.00012 -0.00173 -0.00184 1.89140 A27 1.86381 0.00016 0.00001 0.00216 0.00216 1.86597 A28 1.93948 -0.00030 0.00012 -0.00008 0.00005 1.93953 A29 1.86506 0.00015 -0.00011 -0.00026 -0.00037 1.86469 A30 1.89100 -0.00009 0.00007 -0.00013 -0.00006 1.89095 A31 1.94795 0.00000 -0.00004 -0.00015 -0.00018 1.94777 A32 1.93364 0.00030 0.00005 0.00079 0.00082 1.93446 A33 1.88397 -0.00006 -0.00011 -0.00022 -0.00032 1.88365 A34 1.98122 -0.00047 0.00140 -0.00380 -0.00240 1.97881 D1 -0.99022 0.00043 0.00092 0.01601 0.01693 -0.97329 D2 2.06593 0.00029 -0.00187 0.02805 0.02618 2.09211 D3 1.06010 0.00029 0.00096 0.01386 0.01480 1.07490 D4 -2.16694 0.00015 -0.00183 0.02590 0.02405 -2.14289 D5 3.12536 0.00004 0.00045 0.00843 0.00887 3.13423 D6 -0.10167 -0.00010 -0.00234 0.02048 0.01812 -0.08355 D7 0.92590 -0.00004 -0.00018 0.00079 0.00057 0.92648 D8 3.05486 -0.00012 -0.00023 0.00040 0.00014 3.05500 D9 -1.20232 -0.00016 -0.00037 -0.00005 -0.00045 -1.20277 D10 -1.11244 0.00032 0.00025 0.00760 0.00783 -1.10461 D11 1.01651 0.00024 0.00020 0.00720 0.00740 1.02392 D12 3.04252 0.00020 0.00006 0.00675 0.00681 3.04933 D13 3.11303 0.00026 0.00012 0.00793 0.00804 3.12108 D14 -1.04120 0.00018 0.00008 0.00753 0.00762 -1.03359 D15 0.98481 0.00014 -0.00006 0.00708 0.00702 0.99183 D16 0.99166 -0.00031 -0.00109 -0.02106 -0.02216 0.96950 D17 -1.05181 -0.00036 -0.00122 -0.02401 -0.02520 -1.07701 D18 3.14107 0.00003 -0.00072 -0.01344 -0.01418 3.12689 D19 -2.05957 -0.00011 0.00186 -0.03361 -0.03178 -2.09135 D20 2.18014 -0.00016 0.00174 -0.03657 -0.03481 2.14533 D21 0.08984 0.00023 0.00223 -0.02600 -0.02380 0.06604 D22 -3.10382 0.00029 -0.00112 0.00218 0.00105 -3.10277 D23 -0.05234 0.00006 -0.00407 0.01463 0.01057 -0.04177 D24 -0.93083 -0.00002 0.00054 0.01169 0.01226 -0.91857 D25 1.19812 0.00005 0.00078 0.01267 0.01346 1.21158 D26 -3.06110 0.00006 0.00062 0.01246 0.01310 -3.04800 D27 1.11175 -0.00005 0.00043 0.00984 0.01029 1.12204 D28 -3.04249 0.00002 0.00067 0.01082 0.01149 -3.03099 D29 -1.01852 0.00003 0.00051 0.01062 0.01113 -1.00739 D30 -3.07837 -0.00004 0.00040 0.00705 0.00746 -3.07091 D31 -0.94942 0.00002 0.00064 0.00803 0.00866 -0.94076 D32 1.07455 0.00004 0.00048 0.00782 0.00830 1.08285 D33 0.97753 -0.00005 -0.00050 -0.00435 -0.00484 0.97270 D34 -1.16503 0.00005 -0.00062 -0.00392 -0.00453 -1.16956 D35 3.07350 -0.00004 -0.00070 -0.00653 -0.00723 3.06628 D36 -1.13161 -0.00002 -0.00081 -0.00500 -0.00580 -1.13741 D37 3.00901 0.00008 -0.00094 -0.00457 -0.00549 3.00352 D38 0.96436 -0.00000 -0.00101 -0.00718 -0.00819 0.95617 D39 3.05707 -0.00009 -0.00062 -0.00381 -0.00443 3.05265 D40 0.91451 0.00001 -0.00074 -0.00338 -0.00412 0.91039 D41 -1.13014 -0.00007 -0.00082 -0.00599 -0.00682 -1.13696 D42 -0.98096 0.00019 0.00035 -0.00234 -0.00200 -0.98296 D43 -3.06095 0.00020 0.00043 -0.00187 -0.00144 -3.06239 D44 1.12226 0.00007 0.00056 -0.00203 -0.00148 1.12078 D45 1.16206 0.00005 0.00044 -0.00255 -0.00211 1.15995 D46 -0.91793 0.00006 0.00052 -0.00207 -0.00156 -0.91948 D47 -3.01791 -0.00006 0.00065 -0.00223 -0.00159 -3.01950 D48 -3.08678 0.00004 0.00046 -0.00116 -0.00070 -3.08748 D49 1.11642 0.00005 0.00054 -0.00068 -0.00014 1.11627 D50 -0.98357 -0.00007 0.00067 -0.00085 -0.00018 -0.98374 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.057098 0.001800 NO RMS Displacement 0.011406 0.001200 NO Predicted change in Energy=-5.561922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015142 -0.006487 0.003291 2 6 0 -0.037376 -0.003044 1.492937 3 6 0 1.252519 -0.033528 2.210584 4 6 0 2.129387 1.169169 1.717640 5 6 0 2.238541 1.177448 0.192277 6 6 0 0.856920 1.198245 -0.472820 7 1 0 0.932855 1.123788 -1.560200 8 1 0 0.323928 2.124855 -0.234825 9 1 0 2.810293 0.307108 -0.151511 10 1 0 2.789685 2.067858 -0.128894 11 1 0 1.683897 2.101883 2.079553 12 1 0 3.108285 1.064202 2.192052 13 1 0 1.763992 -0.966784 1.943058 14 1 0 1.105978 -0.012833 3.293716 15 8 0 -1.164733 0.111553 2.074532 16 1 0 -1.096752 0.140662 3.054938 17 1 0 0.463947 -0.938135 -0.314297 18 17 0 -1.650533 0.020367 -0.740166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489816 0.000000 3 C 2.545552 1.476406 0.000000 4 C 2.986664 2.473750 1.567920 0.000000 5 C 2.552745 2.874905 2.551914 1.529286 0.000000 6 C 1.561587 2.471247 2.978997 2.533403 1.533513 7 H 2.149587 3.395989 3.957319 3.489696 2.186062 8 H 2.171241 2.764716 3.391301 2.825798 2.178472 9 H 2.846996 3.302972 2.849945 2.168066 1.096623 10 H 3.491050 3.861508 3.500266 2.157156 1.095326 11 H 3.412158 2.781657 2.182484 1.095170 2.173482 12 H 3.961420 3.394549 2.156206 1.092853 2.183663 13 H 2.801818 2.091969 1.097334 2.178675 2.808587 14 H 3.476183 2.133111 1.093196 2.220025 3.509757 15 O 2.371821 1.273703 2.425421 3.478096 4.032530 16 H 3.241000 1.892822 2.502468 3.640627 4.515964 17 H 1.094694 2.095665 2.795564 3.367965 2.807399 18 Cl 1.796651 2.754917 4.139751 4.652779 4.163314 6 7 8 9 10 6 C 0.000000 7 H 1.092568 0.000000 8 H 1.095138 1.769052 0.000000 9 H 2.170951 2.485185 3.081097 0.000000 10 H 2.147112 2.527394 2.468689 1.761016 0.000000 11 H 2.831088 3.842985 2.684472 3.076952 2.470054 12 H 3.491154 4.337677 3.842833 2.480782 2.548652 13 H 3.368471 4.163424 4.046627 2.665477 3.814981 14 H 3.964282 4.988224 4.199037 3.857025 4.344928 15 O 3.428847 4.316917 3.406263 4.560082 4.931495 16 H 4.168979 5.136665 4.096082 5.057076 5.381009 17 H 2.177998 2.454317 3.067218 2.661290 3.805183 18 Cl 2.783198 2.926412 2.929631 4.508625 4.927617 11 12 13 14 15 11 H 0.000000 12 H 1.765877 0.000000 13 H 3.072745 2.448270 0.000000 14 H 2.506033 2.526440 1.779686 0.000000 15 O 3.475073 4.379502 3.123704 2.580312 0.000000 16 H 3.539741 4.390880 3.262908 2.220945 0.983190 17 H 4.057154 4.157362 2.605108 3.779701 3.075865 18 Cl 4.837556 5.686286 4.453441 4.885863 2.857769 16 17 18 16 H 0.000000 17 H 3.866694 0.000000 18 Cl 3.837181 2.360321 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.569116 -0.340903 0.430370 2 6 0 0.079664 0.970775 0.150838 3 6 0 1.514812 1.120600 0.463372 4 6 0 2.311147 -0.004168 -0.284372 5 6 0 1.724338 -1.383507 0.018606 6 6 0 0.231019 -1.449726 -0.323850 7 1 0 -0.206013 -2.408138 -0.033759 8 1 0 0.071809 -1.318428 -1.399369 9 1 0 1.881775 -1.639008 1.073364 10 1 0 2.248375 -2.140823 -0.574351 11 1 0 2.284735 0.200712 -1.359883 12 1 0 3.351426 0.072666 0.041580 13 1 0 1.640693 0.973580 1.543502 14 1 0 1.877198 2.118153 0.201377 15 8 0 -0.614399 1.871797 -0.422533 16 1 0 -0.109957 2.695766 -0.604955 17 1 0 -0.493444 -0.519995 1.507660 18 17 0 -2.316623 -0.381605 0.015018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7215708 1.3425119 0.9701365 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.1388675053 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.569116 -0.340903 0.430370 2 C 2 1.9255 1.100 0.079664 0.970775 0.150838 3 C 3 1.9255 1.100 1.514812 1.120600 0.463372 4 C 4 1.9255 1.100 2.311147 -0.004168 -0.284372 5 C 5 1.9255 1.100 1.724338 -1.383507 0.018606 6 C 6 1.9255 1.100 0.231019 -1.449726 -0.323850 7 H 7 1.4430 1.100 -0.206013 -2.408138 -0.033759 8 H 8 1.4430 1.100 0.071809 -1.318428 -1.399369 9 H 9 1.4430 1.100 1.881775 -1.639008 1.073364 10 H 10 1.4430 1.100 2.248375 -2.140823 -0.574351 11 H 11 1.4430 1.100 2.284735 0.200712 -1.359883 12 H 12 1.4430 1.100 3.351426 0.072666 0.041580 13 H 13 1.4430 1.100 1.640693 0.973580 1.543502 14 H 14 1.4430 1.100 1.877198 2.118153 0.201377 15 O 15 1.7500 1.100 -0.614399 1.871797 -0.422533 16 H 16 1.4430 1.100 -0.109957 2.695766 -0.604955 17 H 17 1.4430 1.100 -0.493444 -0.519995 1.507660 18 Cl 18 1.9735 1.100 -2.316623 -0.381605 0.015018 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000449 -0.000166 -0.001625 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5524347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1357 1242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1120 752. Error on total polarization charges = 0.00692 SCF Done: E(RB3LYP) = -769.893068131 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0058 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 0.000410591 0.001157661 0.000040820 2 6 -0.000409484 -0.000492423 0.000050718 3 6 0.000807237 0.001403615 -0.000355313 4 6 -0.000404172 -0.000792573 0.000462212 5 6 0.000195885 0.000245584 0.000006581 6 6 -0.000403262 -0.000494132 -0.000338933 7 1 -0.000000276 0.000062584 0.000009836 8 1 0.000024057 0.000022708 -0.000008657 9 1 -0.000079935 -0.000013172 0.000051832 10 1 -0.000003299 -0.000068217 -0.000000267 11 1 0.000028302 0.000000572 -0.000018609 12 1 0.000067737 0.000083941 -0.000042603 13 1 -0.000135765 -0.000278845 0.000053473 14 1 -0.000119460 -0.000157951 0.000060173 15 8 -0.000066032 -0.000244613 -0.000274687 16 1 0.000030794 0.000040129 0.000208690 17 1 0.000076198 -0.000399144 0.000073640 18 17 -0.000019115 -0.000075724 0.000021095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403615 RMS 0.000355777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710014 RMS 0.000133221 Search for a local minimum. Step number 9 out of a maximum of 108 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 7 8 9 DE= -7.80D-05 DEPred=-5.56D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.0182D+00 2.7905D-01 Trust test= 1.40D+00 RLast= 9.30D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00304 0.00504 0.00548 0.01615 0.02203 Eigenvalues --- 0.02570 0.03453 0.03949 0.04167 0.04634 Eigenvalues --- 0.04876 0.04965 0.05490 0.06050 0.06327 Eigenvalues --- 0.06821 0.07488 0.08041 0.08074 0.08123 Eigenvalues --- 0.08402 0.09161 0.10680 0.11996 0.14052 Eigenvalues --- 0.16559 0.17288 0.18334 0.21051 0.23921 Eigenvalues --- 0.25947 0.26355 0.27161 0.28013 0.28284 Eigenvalues --- 0.28538 0.29291 0.31850 0.31909 0.31932 Eigenvalues --- 0.31964 0.32011 0.32030 0.32059 0.32111 Eigenvalues --- 0.32862 0.40083 0.56622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-5.26954124D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14611 -1.14611 Iteration 1 RMS(Cart)= 0.01415830 RMS(Int)= 0.00011861 Iteration 2 RMS(Cart)= 0.00017273 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 -0.00004 0.00205 -0.00141 0.00062 2.81596 R2 2.95097 -0.00040 -0.00569 0.00097 -0.00470 2.94628 R3 2.06867 0.00034 -0.00011 0.00186 0.00175 2.07042 R4 3.39518 0.00002 0.00330 -0.00220 0.00111 3.39628 R5 2.79000 0.00018 0.00527 -0.00248 0.00278 2.79278 R6 2.40695 -0.00002 0.00239 -0.00329 -0.00090 2.40605 R7 2.96294 -0.00071 -0.00992 0.00149 -0.00845 2.95449 R8 2.07366 0.00017 0.00209 -0.00014 0.00195 2.07561 R9 2.06584 0.00007 0.00008 0.00042 0.00050 2.06634 R10 2.88993 0.00018 0.00115 -0.00014 0.00102 2.89095 R11 2.06957 -0.00003 -0.00020 0.00009 -0.00011 2.06946 R12 2.06519 0.00004 -0.00064 0.00067 0.00002 2.06522 R13 2.89792 0.00024 0.00062 0.00031 0.00095 2.89887 R14 2.07232 -0.00004 -0.00078 0.00042 -0.00036 2.07196 R15 2.06987 -0.00006 -0.00051 0.00013 -0.00038 2.06948 R16 2.06465 -0.00002 -0.00033 0.00022 -0.00011 2.06454 R17 2.06951 0.00001 -0.00027 0.00036 0.00009 2.06960 R18 1.85796 0.00022 -0.00048 0.00110 0.00063 1.85859 A1 1.88747 0.00030 0.00759 0.00081 0.00834 1.89581 A2 1.87400 -0.00020 -0.01011 0.00278 -0.00736 1.86664 A3 1.98246 -0.00017 0.00135 -0.00299 -0.00165 1.98081 A4 1.90045 0.00001 -0.00093 0.00201 0.00115 1.90161 A5 1.95048 0.00003 0.00202 -0.00073 0.00126 1.95174 A6 1.86611 0.00001 -0.00070 -0.00154 -0.00227 1.86384 A7 2.06341 -0.00022 -0.00222 0.00180 -0.00065 2.06276 A8 2.06007 0.00006 -0.00034 0.00063 0.00034 2.06041 A9 2.15699 0.00016 0.00335 -0.00217 0.00123 2.15822 A10 1.89647 0.00025 0.01324 -0.00154 0.01160 1.90807 A11 1.88208 -0.00022 -0.00828 -0.00132 -0.00967 1.87241 A12 1.94346 -0.00016 -0.00402 0.00055 -0.00353 1.93993 A13 1.89131 0.00006 0.00071 0.00222 0.00301 1.89432 A14 1.95190 0.00013 0.00212 0.00099 0.00312 1.95502 A15 1.89667 -0.00006 -0.00405 -0.00092 -0.00504 1.89162 A16 1.93655 -0.00008 0.00240 -0.00021 0.00213 1.93868 A17 1.89852 0.00005 -0.00046 0.00068 0.00025 1.89878 A18 1.86584 0.00008 0.00017 0.00204 0.00222 1.86806 A19 1.93268 0.00001 0.00012 -0.00147 -0.00138 1.93131 A20 1.94935 -0.00004 -0.00204 -0.00029 -0.00229 1.94706 A21 1.87833 -0.00002 -0.00023 -0.00061 -0.00085 1.87747 A22 1.94804 0.00014 -0.00017 0.00010 -0.00020 1.94785 A23 1.92369 -0.00010 0.00014 -0.00090 -0.00072 1.92297 A24 1.91005 0.00002 0.00000 0.00080 0.00083 1.91088 A25 1.92254 -0.00007 -0.00026 -0.00082 -0.00103 1.92151 A26 1.89140 -0.00003 -0.00211 0.00230 0.00022 1.89162 A27 1.86597 0.00003 0.00248 -0.00148 0.00098 1.86695 A28 1.93953 -0.00024 0.00006 -0.00083 -0.00075 1.93878 A29 1.86469 0.00014 -0.00043 0.00183 0.00139 1.86608 A30 1.89095 0.00006 -0.00006 0.00148 0.00142 1.89237 A31 1.94777 0.00005 -0.00020 -0.00013 -0.00030 1.94747 A32 1.93446 0.00006 0.00094 -0.00178 -0.00088 1.93358 A33 1.88365 -0.00006 -0.00037 -0.00039 -0.00076 1.88289 A34 1.97881 -0.00004 -0.00276 0.00320 0.00045 1.97926 D1 -0.97329 0.00010 0.01941 0.00062 0.02004 -0.95325 D2 2.09211 0.00008 0.03001 0.00427 0.03427 2.12639 D3 1.07490 0.00017 0.01696 0.00488 0.02179 1.09669 D4 -2.14289 0.00015 0.02756 0.00852 0.03603 -2.10686 D5 3.13423 -0.00005 0.01017 0.00306 0.01322 -3.13573 D6 -0.08355 -0.00007 0.02077 0.00670 0.02746 -0.05609 D7 0.92648 -0.00002 0.00065 -0.00252 -0.00195 0.92452 D8 3.05500 -0.00002 0.00017 -0.00199 -0.00187 3.05313 D9 -1.20277 0.00002 -0.00052 -0.00076 -0.00132 -1.20409 D10 -1.10461 0.00004 0.00898 -0.00733 0.00161 -1.10300 D11 1.02392 0.00004 0.00849 -0.00680 0.00169 1.02560 D12 3.04933 0.00008 0.00781 -0.00556 0.00224 3.05157 D13 3.12108 0.00000 0.00922 -0.00626 0.00292 3.12400 D14 -1.03359 0.00000 0.00873 -0.00573 0.00300 -1.03058 D15 0.99183 0.00004 0.00805 -0.00450 0.00355 0.99539 D16 0.96950 -0.00014 -0.02540 0.00042 -0.02501 0.94449 D17 -1.07701 -0.00022 -0.02888 -0.00066 -0.02944 -1.10645 D18 3.12689 0.00008 -0.01625 0.00097 -0.01532 3.11158 D19 -2.09135 -0.00012 -0.03642 -0.00358 -0.04006 -2.13141 D20 2.14533 -0.00019 -0.03990 -0.00466 -0.04449 2.10083 D21 0.06604 0.00011 -0.02727 -0.00304 -0.03037 0.03568 D22 -3.10277 0.00006 0.00120 -0.00556 -0.00437 -3.10714 D23 -0.04177 0.00002 0.01211 -0.00151 0.01061 -0.03116 D24 -0.91857 0.00005 0.01405 -0.00137 0.01277 -0.90580 D25 1.21158 0.00005 0.01543 -0.00290 0.01258 1.22417 D26 -3.04800 0.00009 0.01502 -0.00220 0.01288 -3.03512 D27 1.12204 -0.00005 0.01180 -0.00257 0.00928 1.13132 D28 -3.03099 -0.00005 0.01317 -0.00409 0.00909 -3.02190 D29 -1.00739 -0.00001 0.01276 -0.00339 0.00939 -0.99800 D30 -3.07091 -0.00001 0.00855 -0.00165 0.00691 -3.06400 D31 -0.94076 -0.00001 0.00992 -0.00318 0.00672 -0.93404 D32 1.08285 0.00003 0.00951 -0.00247 0.00702 1.08986 D33 0.97270 -0.00003 -0.00554 0.00191 -0.00361 0.96908 D34 -1.16956 0.00003 -0.00519 0.00352 -0.00166 -1.17121 D35 3.06628 0.00003 -0.00828 0.00538 -0.00292 3.06336 D36 -1.13741 -0.00005 -0.00665 0.00218 -0.00443 -1.14185 D37 3.00352 0.00001 -0.00630 0.00380 -0.00248 3.00104 D38 0.95617 0.00002 -0.00939 0.00565 -0.00374 0.95243 D39 3.05265 -0.00001 -0.00507 0.00415 -0.00091 3.05174 D40 0.91039 0.00005 -0.00472 0.00576 0.00105 0.91144 D41 -1.13696 0.00006 -0.00782 0.00762 -0.00021 -1.13717 D42 -0.98296 0.00011 -0.00229 0.00075 -0.00155 -0.98451 D43 -3.06239 0.00007 -0.00165 -0.00093 -0.00261 -3.06500 D44 1.12078 0.00007 -0.00169 0.00087 -0.00085 1.11993 D45 1.15995 0.00003 -0.00242 -0.00091 -0.00333 1.15662 D46 -0.91948 -0.00001 -0.00178 -0.00259 -0.00438 -0.92386 D47 -3.01950 -0.00001 -0.00182 -0.00079 -0.00263 -3.02212 D48 -3.08748 0.00002 -0.00080 -0.00182 -0.00260 -3.09008 D49 1.11627 -0.00003 -0.00016 -0.00349 -0.00366 1.11262 D50 -0.98374 -0.00003 -0.00020 -0.00170 -0.00190 -0.98564 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.080183 0.001800 NO RMS Displacement 0.014137 0.001200 NO Predicted change in Energy=-2.666437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016204 0.003461 0.004694 2 6 0 -0.040682 -0.001907 1.494627 3 6 0 1.250221 -0.017132 2.213969 4 6 0 2.134668 1.171571 1.714862 5 6 0 2.241933 1.174649 0.188805 6 6 0 0.859012 1.201433 -0.474533 7 1 0 0.933352 1.125912 -1.561890 8 1 0 0.332113 2.131771 -0.237295 9 1 0 2.806495 0.298861 -0.152414 10 1 0 2.798200 2.060107 -0.136505 11 1 0 1.699091 2.110182 2.073395 12 1 0 3.114550 1.061367 2.186077 13 1 0 1.754751 -0.958849 1.958968 14 1 0 1.098963 0.010871 3.296554 15 8 0 -1.171128 0.076446 2.075198 16 1 0 -1.105739 0.098231 3.056301 17 1 0 0.458382 -0.932434 -0.310353 18 17 0 -1.652288 0.031784 -0.738597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490144 0.000000 3 C 2.546595 1.477875 0.000000 4 C 2.985868 2.481472 1.563448 0.000000 5 C 2.550442 2.880935 2.550514 1.529825 0.000000 6 C 1.559102 2.476907 2.977581 2.534096 1.534015 7 H 2.148427 3.400444 3.957785 3.490322 2.186250 8 H 2.170158 2.773286 3.386650 2.825263 2.178315 9 H 2.842459 3.302972 2.849843 2.167878 1.096432 10 H 3.488639 3.869334 3.497983 2.158085 1.095124 11 H 3.414679 2.796909 2.178694 1.095109 2.172920 12 H 3.959698 3.400609 2.153986 1.092866 2.182519 13 H 2.807402 2.086847 1.098365 2.177755 2.814718 14 H 3.475629 2.132111 1.093460 2.218482 3.509824 15 O 2.371953 1.273227 2.427127 3.501061 4.051358 16 H 3.241662 1.892934 2.504672 3.667664 4.537413 17 H 1.095621 2.091148 2.799462 3.367235 2.805354 18 Cl 1.797236 2.754215 4.140603 4.653989 4.163072 6 7 8 9 10 6 C 0.000000 7 H 1.092509 0.000000 8 H 1.095186 1.768556 0.000000 9 H 2.170504 2.485820 3.080475 0.000000 10 H 2.147565 2.526282 2.469186 1.761337 0.000000 11 H 2.832578 3.843233 2.684844 3.075948 2.468646 12 H 3.490833 4.336939 3.841933 2.478881 2.547930 13 H 3.375070 4.173412 4.049618 2.673188 3.820195 14 H 3.961833 4.987507 4.192180 3.859273 4.344269 15 O 3.447926 4.331123 3.439726 4.564340 4.958034 16 H 4.188567 5.151865 4.129223 5.063762 5.411443 17 H 2.177349 2.455348 3.067676 2.656063 3.802667 18 Cl 2.782883 2.925828 2.932422 4.505074 4.927825 11 12 13 14 15 11 H 0.000000 12 H 1.765286 0.000000 13 H 3.071668 2.445792 0.000000 14 H 2.502674 2.529682 1.777513 0.000000 15 O 3.517703 4.398794 3.105819 2.578629 0.000000 16 H 3.589028 4.415400 3.240982 2.219475 0.983521 17 H 4.059449 4.154832 2.613635 3.782849 3.060064 18 Cl 4.843426 5.686519 4.457144 4.883878 2.854987 16 17 18 16 H 0.000000 17 H 3.852675 0.000000 18 Cl 3.834629 2.359669 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.564940 -0.342792 0.424529 2 6 0 0.073714 0.974122 0.144552 3 6 0 1.513422 1.128707 0.440286 4 6 0 2.314897 -0.000324 -0.285865 5 6 0 1.731794 -1.379034 0.029594 6 6 0 0.239292 -1.453783 -0.316895 7 1 0 -0.194543 -2.411696 -0.020646 8 1 0 0.083889 -1.333058 -1.394257 9 1 0 1.885456 -1.621558 1.087769 10 1 0 2.260153 -2.141118 -0.552953 11 1 0 2.294573 0.190212 -1.364080 12 1 0 3.353539 0.081486 0.044112 13 1 0 1.639049 1.004207 1.524318 14 1 0 1.868068 2.125556 0.164289 15 8 0 -0.636084 1.880136 -0.399904 16 1 0 -0.139195 2.709245 -0.581545 17 1 0 -0.490785 -0.510557 1.504687 18 17 0 -2.312977 -0.393835 0.010019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7140820 1.3439355 0.9670385 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.9715656017 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.564940 -0.342792 0.424529 2 C 2 1.9255 1.100 0.073714 0.974122 0.144552 3 C 3 1.9255 1.100 1.513422 1.128707 0.440286 4 C 4 1.9255 1.100 2.314897 -0.000324 -0.285865 5 C 5 1.9255 1.100 1.731794 -1.379034 0.029594 6 C 6 1.9255 1.100 0.239292 -1.453783 -0.316895 7 H 7 1.4430 1.100 -0.194543 -2.411696 -0.020646 8 H 8 1.4430 1.100 0.083889 -1.333058 -1.394257 9 H 9 1.4430 1.100 1.885456 -1.621558 1.087769 10 H 10 1.4430 1.100 2.260153 -2.141118 -0.552953 11 H 11 1.4430 1.100 2.294573 0.190212 -1.364080 12 H 12 1.4430 1.100 3.353539 0.081486 0.044112 13 H 13 1.4430 1.100 1.639049 1.004207 1.524318 14 H 14 1.4430 1.100 1.868068 2.125556 0.164289 15 O 15 1.7500 1.100 -0.636084 1.880136 -0.399904 16 H 16 1.4430 1.100 -0.139195 2.709245 -0.581545 17 H 17 1.4430 1.100 -0.490785 -0.510557 1.504687 18 Cl 18 1.9735 1.100 -2.312977 -0.393835 0.010019 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.26D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000900 -0.000176 -0.002461 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5532492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 427. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1185 1138. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1313 1130. Error on total polarization charges = 0.00692 SCF Done: E(RB3LYP) = -769.893101685 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0058 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 -0.000051364 0.000251019 -0.000001546 2 6 0.000204357 0.000065256 -0.000059123 3 6 -0.000147570 0.000013222 0.000139668 4 6 0.000015964 -0.000008241 -0.000068185 5 6 -0.000147234 0.000106305 0.000084296 6 6 -0.000089384 -0.000151398 -0.000126705 7 1 0.000036452 0.000001465 -0.000003071 8 1 -0.000022036 -0.000002049 0.000002105 9 1 0.000089168 -0.000040651 -0.000033820 10 1 0.000071613 -0.000037591 0.000009961 11 1 -0.000033187 0.000026088 0.000019219 12 1 0.000032188 0.000069108 0.000019636 13 1 0.000024097 -0.000066104 0.000041781 14 1 0.000083938 -0.000015382 0.000052449 15 8 -0.000024776 -0.000040966 0.000050718 16 1 -0.000072371 -0.000054973 -0.000035994 17 1 0.000045709 -0.000063072 -0.000026240 18 17 -0.000015564 -0.000052036 -0.000065147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251019 RMS 0.000077138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124408 RMS 0.000042202 Search for a local minimum. Step number 10 out of a maximum of 108 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 7 8 9 10 DE= -3.36D-05 DEPred=-2.67D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.0182D+00 3.3241D-01 Trust test= 1.26D+00 RLast= 1.11D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00247 0.00509 0.00546 0.01599 0.02184 Eigenvalues --- 0.02507 0.03440 0.03922 0.04145 0.04607 Eigenvalues --- 0.04822 0.04967 0.05509 0.06014 0.06334 Eigenvalues --- 0.06848 0.07606 0.08044 0.08119 0.08197 Eigenvalues --- 0.08460 0.09210 0.10733 0.12005 0.14166 Eigenvalues --- 0.16624 0.17613 0.18085 0.21351 0.23953 Eigenvalues --- 0.26040 0.26359 0.27210 0.28068 0.28304 Eigenvalues --- 0.28550 0.29304 0.31857 0.31911 0.31936 Eigenvalues --- 0.31993 0.32010 0.32031 0.32062 0.32156 Eigenvalues --- 0.32763 0.39814 0.55032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-4.03668794D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48283 -0.69430 0.21148 Iteration 1 RMS(Cart)= 0.00528001 RMS(Int)= 0.00001353 Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81596 0.00011 -0.00008 0.00093 0.00085 2.81682 R2 2.94628 -0.00012 -0.00122 -0.00002 -0.00124 2.94504 R3 2.07042 0.00007 0.00087 -0.00047 0.00040 2.07082 R4 3.39628 0.00005 -0.00008 0.00062 0.00054 3.39683 R5 2.79278 0.00006 0.00037 0.00057 0.00094 2.79372 R6 2.40605 0.00009 -0.00088 0.00097 0.00010 2.40615 R7 2.95449 0.00009 -0.00225 0.00125 -0.00100 2.95349 R8 2.07561 0.00007 0.00056 0.00003 0.00058 2.07619 R9 2.06634 0.00004 0.00023 -0.00008 0.00015 2.06649 R10 2.89095 0.00004 0.00028 -0.00021 0.00007 2.89102 R11 2.06946 0.00003 -0.00002 0.00008 0.00006 2.06952 R12 2.06522 0.00004 0.00013 -0.00005 0.00008 2.06530 R13 2.89887 0.00006 0.00034 -0.00011 0.00023 2.89910 R14 2.07196 0.00010 -0.00003 0.00034 0.00031 2.07227 R15 2.06948 -0.00000 -0.00009 -0.00003 -0.00012 2.06937 R16 2.06454 0.00000 0.00001 -0.00007 -0.00006 2.06448 R17 2.06960 0.00002 0.00009 -0.00006 0.00004 2.06964 R18 1.85859 -0.00003 0.00039 -0.00060 -0.00021 1.85837 A1 1.89581 0.00003 0.00263 0.00040 0.00302 1.89883 A2 1.86664 -0.00004 -0.00169 -0.00070 -0.00239 1.86426 A3 1.98081 0.00004 -0.00105 0.00150 0.00046 1.98126 A4 1.90161 -0.00001 0.00073 -0.00151 -0.00079 1.90082 A5 1.95174 -0.00002 0.00023 0.00021 0.00045 1.95218 A6 1.86384 -0.00001 -0.00097 -0.00009 -0.00106 1.86278 A7 2.06276 0.00006 0.00009 0.00093 0.00102 2.06378 A8 2.06041 -0.00010 0.00023 -0.00107 -0.00085 2.05956 A9 2.15822 0.00003 -0.00002 0.00017 0.00013 2.15836 A10 1.90807 -0.00009 0.00316 -0.00134 0.00181 1.90988 A11 1.87241 0.00000 -0.00314 0.00140 -0.00174 1.87067 A12 1.93993 0.00010 -0.00096 0.00154 0.00058 1.94051 A13 1.89432 0.00002 0.00132 -0.00086 0.00047 1.89478 A14 1.95502 0.00001 0.00112 -0.00087 0.00024 1.95527 A15 1.89162 -0.00004 -0.00169 0.00019 -0.00150 1.89013 A16 1.93868 0.00002 0.00058 -0.00011 0.00047 1.93915 A17 1.89878 -0.00000 0.00021 -0.00036 -0.00016 1.89862 A18 1.86806 0.00001 0.00104 -0.00025 0.00079 1.86885 A19 1.93131 0.00000 -0.00069 0.00049 -0.00019 1.93112 A20 1.94706 -0.00002 -0.00073 0.00028 -0.00045 1.94661 A21 1.87747 -0.00001 -0.00037 -0.00009 -0.00046 1.87702 A22 1.94785 0.00005 -0.00006 0.00008 0.00002 1.94787 A23 1.92297 -0.00001 -0.00037 0.00033 -0.00004 1.92293 A24 1.91088 -0.00002 0.00040 -0.00038 0.00002 1.91090 A25 1.92151 0.00000 -0.00045 0.00047 0.00002 1.92152 A26 1.89162 0.00001 0.00049 0.00012 0.00061 1.89223 A27 1.86695 -0.00003 0.00001 -0.00066 -0.00065 1.86630 A28 1.93878 -0.00002 -0.00037 -0.00017 -0.00055 1.93823 A29 1.86608 0.00003 0.00075 -0.00016 0.00059 1.86667 A30 1.89237 -0.00001 0.00070 -0.00060 0.00010 1.89247 A31 1.94747 0.00000 -0.00011 -0.00003 -0.00013 1.94734 A32 1.93358 -0.00000 -0.00060 0.00061 0.00001 1.93359 A33 1.88289 -0.00000 -0.00030 0.00032 0.00002 1.88291 A34 1.97926 0.00011 0.00072 0.00029 0.00102 1.98027 D1 -0.95325 -0.00001 0.00609 0.00123 0.00733 -0.94592 D2 2.12639 0.00002 0.01101 0.00178 0.01279 2.13918 D3 1.09669 -0.00003 0.00739 -0.00071 0.00668 1.10337 D4 -2.10686 0.00001 0.01231 -0.00017 0.01215 -2.09471 D5 -3.13573 -0.00004 0.00451 -0.00042 0.00409 -3.13164 D6 -0.05609 -0.00001 0.00942 0.00013 0.00956 -0.04654 D7 0.92452 -0.00006 -0.00106 -0.00154 -0.00260 0.92193 D8 3.05313 -0.00005 -0.00093 -0.00178 -0.00271 3.05042 D9 -1.20409 -0.00004 -0.00054 -0.00179 -0.00233 -1.20642 D10 -1.10300 -0.00003 -0.00088 -0.00010 -0.00098 -1.10399 D11 1.02560 -0.00002 -0.00075 -0.00034 -0.00110 1.02451 D12 3.05157 -0.00000 -0.00036 -0.00035 -0.00071 3.05086 D13 3.12400 0.00001 -0.00029 0.00084 0.00055 3.12455 D14 -1.03058 0.00002 -0.00016 0.00060 0.00044 -1.03014 D15 0.99539 0.00003 0.00023 0.00059 0.00082 0.99621 D16 0.94449 -0.00004 -0.00739 -0.00045 -0.00783 0.93666 D17 -1.10645 -0.00001 -0.00889 0.00050 -0.00838 -1.11483 D18 3.11158 -0.00001 -0.00440 -0.00145 -0.00585 3.10573 D19 -2.13141 -0.00007 -0.01262 -0.00098 -0.01360 -2.14501 D20 2.10083 -0.00004 -0.01412 -0.00003 -0.01415 2.08669 D21 0.03568 -0.00004 -0.00963 -0.00198 -0.01161 0.02407 D22 -3.10714 -0.00006 -0.00233 -0.00257 -0.00490 -3.11204 D23 -0.03116 -0.00002 0.00289 -0.00197 0.00091 -0.03025 D24 -0.90580 0.00003 0.00357 -0.00115 0.00242 -0.90338 D25 1.22417 0.00004 0.00323 -0.00085 0.00238 1.22654 D26 -3.03512 0.00004 0.00345 -0.00127 0.00218 -3.03294 D27 1.13132 -0.00000 0.00230 -0.00070 0.00160 1.13292 D28 -3.02190 0.00001 0.00196 -0.00040 0.00156 -3.02034 D29 -0.99800 0.00000 0.00218 -0.00082 0.00136 -0.99664 D30 -3.06400 -0.00004 0.00176 -0.00156 0.00020 -3.06380 D31 -0.93404 -0.00003 0.00141 -0.00125 0.00016 -0.93387 D32 1.08986 -0.00003 0.00163 -0.00167 -0.00004 1.08983 D33 0.96908 0.00002 -0.00072 0.00219 0.00147 0.97055 D34 -1.17121 -0.00001 0.00016 0.00130 0.00146 -1.16976 D35 3.06336 0.00005 0.00012 0.00214 0.00226 3.06562 D36 -1.14185 0.00001 -0.00091 0.00239 0.00148 -1.14037 D37 3.00104 -0.00002 -0.00003 0.00150 0.00147 3.00251 D38 0.95243 0.00004 -0.00007 0.00234 0.00227 0.95470 D39 3.05174 0.00003 0.00050 0.00198 0.00248 3.05422 D40 0.91144 0.00000 0.00138 0.00110 0.00247 0.91391 D41 -1.13717 0.00006 0.00134 0.00194 0.00327 -1.13390 D42 -0.98451 0.00002 -0.00033 -0.00045 -0.00078 -0.98529 D43 -3.06500 -0.00001 -0.00095 -0.00012 -0.00107 -3.06607 D44 1.11993 -0.00001 -0.00010 -0.00092 -0.00101 1.11891 D45 1.15662 0.00004 -0.00116 0.00036 -0.00080 1.15582 D46 -0.92386 0.00001 -0.00179 0.00069 -0.00109 -0.92496 D47 -3.02212 0.00001 -0.00093 -0.00010 -0.00104 -3.02316 D48 -3.09008 0.00001 -0.00111 -0.00011 -0.00122 -3.09130 D49 1.11262 -0.00002 -0.00174 0.00022 -0.00151 1.11110 D50 -0.98564 -0.00002 -0.00088 -0.00058 -0.00146 -0.98710 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.032944 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-1.958437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017452 0.007869 0.005204 2 6 0 -0.041222 -0.001133 1.495582 3 6 0 1.249768 -0.012558 2.215854 4 6 0 2.135683 1.173113 1.713807 5 6 0 2.242940 1.172931 0.187711 6 6 0 0.860004 1.202653 -0.475756 7 1 0 0.934330 1.125895 -1.562995 8 1 0 0.335504 2.134612 -0.239479 9 1 0 2.804927 0.294635 -0.151837 10 1 0 2.802561 2.055586 -0.139257 11 1 0 1.701554 2.113226 2.070253 12 1 0 3.115756 1.063314 2.184820 13 1 0 1.753258 -0.956195 1.964594 14 1 0 1.098538 0.018191 3.298449 15 8 0 -1.172655 0.064932 2.075868 16 1 0 -1.109089 0.080798 3.057092 17 1 0 0.455110 -0.929260 -0.309952 18 17 0 -1.653822 0.037716 -0.738094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490595 0.000000 3 C 2.548184 1.478370 0.000000 4 C 2.985483 2.483020 1.562918 0.000000 5 C 2.549520 2.882073 2.550517 1.529860 0.000000 6 C 1.558448 2.479412 2.978829 2.534249 1.534139 7 H 2.148283 3.402468 3.959202 3.490403 2.186240 8 H 2.169673 2.777366 3.387459 2.824969 2.178447 9 H 2.841253 3.301822 2.849359 2.168003 1.096598 10 H 3.488049 3.871678 3.497847 2.158085 1.095063 11 H 3.413493 2.799648 2.178134 1.095141 2.172835 12 H 3.960011 3.402148 2.154153 1.092911 2.182262 13 H 2.811413 2.086210 1.098674 2.177865 2.816075 14 H 3.477212 2.133015 1.093539 2.218243 3.509953 15 O 2.371793 1.273278 2.427702 3.507742 4.056980 16 H 3.242069 1.893506 2.506114 3.677786 4.545569 17 H 1.095832 2.089908 2.802057 3.367476 2.804142 18 Cl 1.797523 2.755231 4.142364 4.654169 4.163001 6 7 8 9 10 6 C 0.000000 7 H 1.092476 0.000000 8 H 1.095205 1.768558 0.000000 9 H 2.170748 2.486261 3.080786 0.000000 10 H 2.148082 2.526192 2.470356 1.760997 0.000000 11 H 2.831874 3.842388 2.683545 3.076099 2.469306 12 H 3.490917 4.336895 3.841186 2.479405 2.546375 13 H 3.378436 4.177275 4.052289 2.673922 3.820739 14 H 3.962887 4.988748 4.192659 3.859100 4.344248 15 O 3.454982 4.336630 3.452384 4.564712 4.967075 16 H 4.197250 5.158778 4.143957 5.065814 5.423785 17 H 2.176346 2.454268 3.067015 2.654159 3.801180 18 Cl 2.783024 2.926282 2.933088 4.504458 4.928464 11 12 13 14 15 11 H 0.000000 12 H 1.765052 0.000000 13 H 3.071674 2.446082 0.000000 14 H 2.502252 2.530143 1.776867 0.000000 15 O 3.529394 4.404442 3.100975 2.579769 0.000000 16 H 3.606152 4.424423 3.234492 2.221664 0.983408 17 H 4.059029 4.156113 2.619059 3.785792 3.054533 18 Cl 4.842841 5.687192 4.461006 4.885647 2.854934 16 17 18 16 H 0.000000 17 H 3.847586 0.000000 18 Cl 3.834322 2.359225 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.564003 -0.342980 0.422244 2 6 0 0.073055 0.975265 0.142496 3 6 0 1.514177 1.131570 0.432869 4 6 0 2.315469 -0.000297 -0.287908 5 6 0 1.733388 -1.378000 0.033941 6 6 0 0.241189 -1.456014 -0.313678 7 1 0 -0.191589 -2.413285 -0.013946 8 1 0 0.086645 -1.339873 -1.391686 9 1 0 1.886272 -1.615021 1.093646 10 1 0 2.263580 -2.142556 -0.543564 11 1 0 2.294579 0.185194 -1.367023 12 1 0 3.354504 0.082892 0.040635 13 1 0 1.641305 1.013660 1.517775 14 1 0 1.868132 2.127379 0.151966 15 8 0 -0.641800 1.883313 -0.391986 16 1 0 -0.148738 2.715160 -0.570904 17 1 0 -0.490719 -0.507435 1.503185 18 17 0 -2.312307 -0.397052 0.008001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7105846 1.3442512 0.9658170 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8665830516 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.564003 -0.342980 0.422244 2 C 2 1.9255 1.100 0.073055 0.975265 0.142496 3 C 3 1.9255 1.100 1.514177 1.131570 0.432869 4 C 4 1.9255 1.100 2.315469 -0.000297 -0.287908 5 C 5 1.9255 1.100 1.733388 -1.378000 0.033941 6 C 6 1.9255 1.100 0.241189 -1.456014 -0.313678 7 H 7 1.4430 1.100 -0.191589 -2.413285 -0.013946 8 H 8 1.4430 1.100 0.086645 -1.339873 -1.391686 9 H 9 1.4430 1.100 1.886272 -1.615021 1.093646 10 H 10 1.4430 1.100 2.263580 -2.142556 -0.543564 11 H 11 1.4430 1.100 2.294579 0.185194 -1.367023 12 H 12 1.4430 1.100 3.354504 0.082892 0.040635 13 H 13 1.4430 1.100 1.641305 1.013660 1.517775 14 H 14 1.4430 1.100 1.868132 2.127379 0.151966 15 O 15 1.7500 1.100 -0.641800 1.883313 -0.391986 16 H 16 1.4430 1.100 -0.148738 2.715160 -0.570904 17 H 17 1.4430 1.100 -0.490719 -0.507435 1.503185 18 Cl 18 1.9735 1.100 -2.312307 -0.397052 0.008001 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000376 -0.000106 -0.000566 Ang= 0.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 5524347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1336 1285. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1354 1135. Error on total polarization charges = 0.00691 SCF Done: E(RB3LYP) = -769.893105164 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0058 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 0.000060641 0.000091601 0.000002335 2 6 0.000028092 -0.000021461 0.000050575 3 6 -0.000143806 -0.000043175 -0.000006139 4 6 0.000036614 0.000033532 -0.000073201 5 6 -0.000086046 0.000035791 0.000054085 6 6 -0.000059683 -0.000077794 -0.000010766 7 1 0.000031852 -0.000010851 -0.000008605 8 1 0.000014155 0.000011284 -0.000010052 9 1 0.000025025 0.000012549 0.000001512 10 1 0.000027583 0.000027392 -0.000005796 11 1 -0.000037237 0.000016969 0.000000654 12 1 -0.000006546 0.000021663 0.000022814 13 1 0.000008176 0.000004829 -0.000004911 14 1 -0.000005225 0.000002997 -0.000012232 15 8 0.000051498 -0.000019866 -0.000126331 16 1 -0.000025741 -0.000000728 0.000071298 17 1 0.000029575 -0.000060767 0.000005395 18 17 0.000051073 -0.000023965 0.000049365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143806 RMS 0.000045045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122692 RMS 0.000025372 Search for a local minimum. Step number 11 out of a maximum of 108 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 7 8 9 10 11 DE= -3.48D-06 DEPred=-1.96D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 2.0182D+00 1.1084D-01 Trust test= 1.78D+00 RLast= 3.69D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00255 0.00492 0.00548 0.01584 0.02163 Eigenvalues --- 0.02519 0.03359 0.03842 0.04128 0.04556 Eigenvalues --- 0.04736 0.04960 0.05505 0.06005 0.06281 Eigenvalues --- 0.06858 0.07606 0.08039 0.08114 0.08204 Eigenvalues --- 0.08514 0.09196 0.10613 0.12007 0.14129 Eigenvalues --- 0.16648 0.17529 0.18133 0.21251 0.23832 Eigenvalues --- 0.26265 0.26390 0.27119 0.27763 0.28269 Eigenvalues --- 0.28538 0.30312 0.31864 0.31898 0.31926 Eigenvalues --- 0.31973 0.32006 0.32031 0.32092 0.32202 Eigenvalues --- 0.32541 0.40053 0.54776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-3.93401063D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92860 0.16204 -0.19205 0.10141 Iteration 1 RMS(Cart)= 0.00057215 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00006 -0.00019 0.00008 -0.00011 2.81671 R2 2.94504 -0.00005 0.00017 -0.00032 -0.00015 2.94489 R3 2.07082 0.00005 0.00014 -0.00001 0.00013 2.07096 R4 3.39683 -0.00006 -0.00023 0.00007 -0.00016 3.39667 R5 2.79372 -0.00012 -0.00028 -0.00013 -0.00041 2.79331 R6 2.40615 -0.00005 -0.00030 0.00028 -0.00002 2.40613 R7 2.95349 0.00007 0.00018 0.00002 0.00021 2.95369 R8 2.07619 0.00001 -0.00005 0.00009 0.00004 2.07623 R9 2.06649 -0.00002 0.00003 -0.00007 -0.00004 2.06645 R10 2.89102 -0.00003 -0.00001 -0.00007 -0.00008 2.89094 R11 2.06952 0.00001 0.00000 0.00004 0.00004 2.06956 R12 2.06530 0.00001 0.00005 -0.00002 0.00003 2.06533 R13 2.89910 -0.00004 0.00001 -0.00004 -0.00003 2.89907 R14 2.07227 0.00001 0.00001 0.00005 0.00006 2.07233 R15 2.06937 0.00003 0.00002 0.00007 0.00009 2.06946 R16 2.06448 0.00001 0.00002 -0.00001 0.00002 2.06450 R17 2.06964 0.00001 0.00003 -0.00001 0.00002 2.06966 R18 1.85837 0.00008 0.00011 0.00005 0.00016 1.85853 A1 1.89883 0.00005 -0.00013 0.00053 0.00041 1.89923 A2 1.86426 -0.00002 0.00040 -0.00062 -0.00022 1.86404 A3 1.98126 -0.00006 -0.00030 -0.00008 -0.00038 1.98088 A4 1.90082 0.00002 0.00024 -0.00011 0.00013 1.90095 A5 1.95218 0.00000 -0.00010 0.00011 0.00002 1.95221 A6 1.86278 0.00001 -0.00007 0.00010 0.00004 1.86281 A7 2.06378 -0.00001 0.00006 -0.00013 -0.00005 2.06374 A8 2.05956 -0.00003 0.00012 -0.00029 -0.00018 2.05938 A9 2.15836 0.00004 -0.00019 0.00043 0.00022 2.15858 A10 1.90988 -0.00001 -0.00025 -0.00009 -0.00033 1.90955 A11 1.87067 0.00000 -0.00002 0.00006 0.00004 1.87071 A12 1.94051 -0.00000 -0.00001 0.00020 0.00020 1.94071 A13 1.89478 -0.00001 0.00018 -0.00019 -0.00002 1.89476 A14 1.95527 0.00001 0.00008 -0.00000 0.00007 1.95534 A15 1.89013 0.00000 0.00001 0.00003 0.00004 1.89017 A16 1.93915 0.00000 -0.00005 0.00009 0.00004 1.93919 A17 1.89862 -0.00001 0.00007 -0.00023 -0.00016 1.89846 A18 1.86885 -0.00000 0.00013 -0.00012 0.00001 1.86886 A19 1.93112 0.00000 -0.00012 0.00012 -0.00000 1.93111 A20 1.94661 0.00000 0.00001 0.00008 0.00008 1.94669 A21 1.87702 0.00000 -0.00002 0.00004 0.00002 1.87703 A22 1.94787 -0.00001 -0.00000 0.00019 0.00020 1.94807 A23 1.92293 -0.00000 -0.00007 0.00000 -0.00007 1.92285 A24 1.91090 0.00001 0.00007 -0.00005 0.00002 1.91092 A25 1.92152 0.00000 -0.00007 0.00002 -0.00005 1.92147 A26 1.89223 0.00001 0.00016 -0.00001 0.00014 1.89238 A27 1.86630 -0.00001 -0.00008 -0.00017 -0.00026 1.86604 A28 1.93823 -0.00002 -0.00003 0.00009 0.00005 1.93828 A29 1.86667 0.00002 0.00012 -0.00001 0.00011 1.86678 A30 1.89247 0.00002 0.00013 -0.00000 0.00012 1.89260 A31 1.94734 0.00000 0.00000 -0.00013 -0.00013 1.94720 A32 1.93359 -0.00002 -0.00016 -0.00002 -0.00018 1.93342 A33 1.88291 -0.00000 -0.00004 0.00008 0.00004 1.88295 A34 1.98027 0.00004 0.00021 0.00007 0.00028 1.98055 D1 -0.94592 -0.00002 -0.00042 0.00039 -0.00003 -0.94596 D2 2.13918 -0.00002 -0.00046 0.00042 -0.00004 2.13914 D3 1.10337 0.00001 -0.00000 0.00021 0.00021 1.10358 D4 -2.09471 0.00001 -0.00004 0.00024 0.00021 -2.09451 D5 -3.13164 -0.00002 0.00001 -0.00011 -0.00010 -3.13174 D6 -0.04654 -0.00002 -0.00003 -0.00008 -0.00011 -0.04664 D7 0.92193 0.00000 -0.00005 -0.00083 -0.00087 0.92105 D8 3.05042 0.00000 0.00001 -0.00095 -0.00093 3.04948 D9 -1.20642 0.00002 0.00009 -0.00087 -0.00077 -1.20719 D10 -1.10399 -0.00001 -0.00058 -0.00033 -0.00091 -1.10489 D11 1.02451 -0.00001 -0.00052 -0.00045 -0.00097 1.02354 D12 3.05086 0.00001 -0.00044 -0.00037 -0.00080 3.05005 D13 3.12455 -0.00004 -0.00059 -0.00046 -0.00105 3.12350 D14 -1.03014 -0.00003 -0.00053 -0.00058 -0.00111 -1.03125 D15 0.99621 -0.00001 -0.00045 -0.00049 -0.00094 0.99526 D16 0.93666 -0.00001 0.00054 -0.00001 0.00053 0.93719 D17 -1.11483 -0.00000 0.00048 0.00024 0.00072 -1.11412 D18 3.10573 -0.00000 0.00047 0.00006 0.00053 3.10626 D19 -2.14501 -0.00001 0.00056 -0.00002 0.00055 -2.14445 D20 2.08669 0.00000 0.00051 0.00023 0.00074 2.08742 D21 0.02407 -0.00000 0.00049 0.00005 0.00055 0.02461 D22 -3.11204 0.00001 -0.00015 0.00010 -0.00005 -3.11209 D23 -0.03025 0.00001 -0.00017 0.00012 -0.00006 -0.03031 D24 -0.90338 -0.00001 -0.00026 -0.00031 -0.00057 -0.90396 D25 1.22654 -0.00000 -0.00039 -0.00026 -0.00066 1.22589 D26 -3.03294 -0.00000 -0.00032 -0.00039 -0.00071 -3.03365 D27 1.13292 -0.00001 -0.00032 -0.00040 -0.00072 1.13219 D28 -3.02034 -0.00001 -0.00045 -0.00035 -0.00080 -3.02114 D29 -0.99664 -0.00001 -0.00038 -0.00048 -0.00086 -0.99750 D30 -3.06380 -0.00001 -0.00014 -0.00049 -0.00064 -3.06444 D31 -0.93387 -0.00000 -0.00028 -0.00044 -0.00072 -0.93459 D32 1.08983 -0.00000 -0.00020 -0.00057 -0.00077 1.08905 D33 0.97055 -0.00001 0.00006 -0.00013 -0.00007 0.97048 D34 -1.16976 -0.00000 0.00020 -0.00029 -0.00009 -1.16985 D35 3.06562 0.00001 0.00031 -0.00006 0.00025 3.06587 D36 -1.14037 -0.00000 0.00008 0.00002 0.00010 -1.14027 D37 3.00251 0.00000 0.00023 -0.00014 0.00008 3.00259 D38 0.95470 0.00001 0.00033 0.00009 0.00042 0.95512 D39 3.05422 -0.00001 0.00019 -0.00016 0.00002 3.05424 D40 0.91391 -0.00000 0.00034 -0.00033 0.00000 0.91392 D41 -1.13390 0.00001 0.00044 -0.00009 0.00035 -1.13355 D42 -0.98529 0.00002 0.00012 0.00084 0.00096 -0.98432 D43 -3.06607 0.00001 -0.00001 0.00089 0.00088 -3.06519 D44 1.11891 0.00002 0.00015 0.00089 0.00104 1.11995 D45 1.15582 0.00001 -0.00003 0.00100 0.00097 1.15679 D46 -0.92496 -0.00000 -0.00016 0.00104 0.00088 -0.92408 D47 -3.02316 0.00001 -0.00000 0.00104 0.00104 -3.02212 D48 -3.09130 0.00001 -0.00008 0.00080 0.00072 -3.09058 D49 1.11110 -0.00001 -0.00021 0.00084 0.00063 1.11173 D50 -0.98710 0.00000 -0.00005 0.00084 0.00079 -0.98631 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.892129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017429 0.008059 0.005414 2 6 0 -0.041065 -0.001070 1.495736 3 6 0 1.249831 -0.012972 2.215726 4 6 0 2.135434 1.173152 1.713855 5 6 0 2.242885 1.173208 0.187817 6 6 0 0.860169 1.202411 -0.476096 7 1 0 0.934986 1.124923 -1.563258 8 1 0 0.335755 2.134637 -0.240632 9 1 0 2.805338 0.295158 -0.151700 10 1 0 2.802473 2.056006 -0.138986 11 1 0 1.700749 2.113011 2.070363 12 1 0 3.115472 1.063744 2.185071 13 1 0 1.753360 -0.956421 1.963746 14 1 0 1.098964 0.017186 3.298365 15 8 0 -1.172521 0.065318 2.075924 16 1 0 -1.109306 0.081060 3.057258 17 1 0 0.454664 -0.929414 -0.309665 18 17 0 -1.654066 0.038331 -0.737074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490537 0.000000 3 C 2.547914 1.478155 0.000000 4 C 2.985135 2.482644 1.563028 0.000000 5 C 2.549482 2.882015 2.550607 1.529817 0.000000 6 C 1.558367 2.479659 2.979076 2.534372 1.534123 7 H 2.148304 3.402643 3.959123 3.490398 2.186137 8 H 2.169703 2.778166 3.388429 2.825477 2.178315 9 H 2.841676 3.302092 2.849430 2.167935 1.096630 10 H 3.488091 3.871638 3.498004 2.158099 1.095112 11 H 3.412765 2.798829 2.178132 1.095164 2.172814 12 H 3.959854 3.401873 2.154268 1.092927 2.182296 13 H 2.810868 2.086071 1.098696 2.177959 2.815827 14 H 3.477059 2.132949 1.093516 2.218377 3.510050 15 O 2.371608 1.273270 2.427646 3.507272 4.056768 16 H 3.242109 1.893736 2.506501 3.677735 4.545730 17 H 1.095902 2.089747 2.801742 3.367552 2.804682 18 Cl 1.797439 2.754771 4.141772 4.653513 4.162883 6 7 8 9 10 6 C 0.000000 7 H 1.092486 0.000000 8 H 1.095216 1.768598 0.000000 9 H 2.170719 2.485805 3.080654 0.000000 10 H 2.148211 2.526455 2.470063 1.760896 0.000000 11 H 2.831999 3.842644 2.684096 3.076080 2.469467 12 H 3.491050 4.336847 3.841572 2.479397 2.546329 13 H 3.378043 4.176301 4.052595 2.673616 3.820581 14 H 3.963374 4.988923 4.194113 3.859007 4.344434 15 O 3.455085 4.336818 3.453028 4.564920 4.966813 16 H 4.197719 5.159259 4.145052 5.066329 5.423873 17 H 2.176421 2.454079 3.067133 2.655221 3.801851 18 Cl 2.782907 2.926850 2.932634 4.504987 4.928434 11 12 13 14 15 11 H 0.000000 12 H 1.765095 0.000000 13 H 3.071734 2.446508 0.000000 14 H 2.502522 2.530022 1.776894 0.000000 15 O 3.528279 4.404049 3.101179 2.579985 0.000000 16 H 3.605440 4.424379 3.235273 2.222312 0.983494 17 H 4.058769 4.156475 2.618346 3.785374 3.054219 18 Cl 4.841568 5.686730 4.460326 4.885119 2.854044 16 17 18 16 H 0.000000 17 H 3.847497 0.000000 18 Cl 3.833476 2.359226 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.563771 -0.343183 0.422381 2 6 0 0.072885 0.975184 0.142601 3 6 0 1.513707 1.131889 0.433147 4 6 0 2.315114 0.000362 -0.288274 5 6 0 1.733770 -1.377599 0.033601 6 6 0 0.241412 -1.456412 -0.313084 7 1 0 -0.190702 -2.413692 -0.012390 8 1 0 0.086391 -1.341209 -1.391136 9 1 0 1.887410 -1.614732 1.093205 10 1 0 2.264162 -2.141910 -0.544139 11 1 0 2.293441 0.186121 -1.367352 12 1 0 3.354328 0.083966 0.039647 13 1 0 1.640841 1.013380 1.518009 14 1 0 1.867506 2.127878 0.152772 15 8 0 -0.642353 1.882799 -0.392082 16 1 0 -0.149870 2.715056 -0.571164 17 1 0 -0.490671 -0.507206 1.503471 18 17 0 -2.311924 -0.397146 0.007853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7107524 1.3445090 0.9659883 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8891820154 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.563771 -0.343183 0.422381 2 C 2 1.9255 1.100 0.072885 0.975184 0.142601 3 C 3 1.9255 1.100 1.513707 1.131889 0.433147 4 C 4 1.9255 1.100 2.315114 0.000362 -0.288274 5 C 5 1.9255 1.100 1.733770 -1.377599 0.033601 6 C 6 1.9255 1.100 0.241412 -1.456412 -0.313084 7 H 7 1.4430 1.100 -0.190702 -2.413692 -0.012390 8 H 8 1.4430 1.100 0.086391 -1.341209 -1.391136 9 H 9 1.4430 1.100 1.887410 -1.614732 1.093205 10 H 10 1.4430 1.100 2.264162 -2.141910 -0.544139 11 H 11 1.4430 1.100 2.293441 0.186121 -1.367352 12 H 12 1.4430 1.100 3.354328 0.083966 0.039647 13 H 13 1.4430 1.100 1.640841 1.013380 1.518009 14 H 14 1.4430 1.100 1.867506 2.127878 0.152772 15 O 15 1.7500 1.100 -0.642353 1.882799 -0.392082 16 H 16 1.4430 1.100 -0.149870 2.715056 -0.571164 17 H 17 1.4430 1.100 -0.490671 -0.507206 1.503471 18 Cl 18 1.9735 1.100 -2.311924 -0.397146 0.007853 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000020 -0.000019 -0.000106 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1096 414. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1337 764. Error on total polarization charges = 0.00691 SCF Done: E(RB3LYP) = -769.893105695 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0058 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 0.000047312 0.000024341 -0.000029025 2 6 -0.000027167 -0.000006125 0.000057884 3 6 -0.000046475 -0.000047145 0.000007732 4 6 0.000006177 0.000048280 -0.000030059 5 6 -0.000003696 -0.000002409 0.000016800 6 6 -0.000027392 -0.000031750 0.000002118 7 1 0.000018579 -0.000009417 -0.000001823 8 1 -0.000003133 -0.000008510 -0.000009101 9 1 0.000008901 0.000014285 0.000014143 10 1 -0.000007191 0.000016038 0.000005132 11 1 -0.000022500 0.000011464 -0.000000470 12 1 -0.000017010 0.000020038 0.000013657 13 1 0.000010205 0.000022087 0.000005453 14 1 -0.000009118 0.000013535 -0.000002172 15 8 0.000032412 -0.000013247 -0.000026818 16 1 0.000002036 -0.000009651 -0.000008395 17 1 0.000019545 -0.000016992 0.000000103 18 17 0.000018516 -0.000024822 -0.000015160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057884 RMS 0.000021680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046163 RMS 0.000009528 Search for a local minimum. Step number 12 out of a maximum of 108 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 7 8 9 10 11 12 DE= -5.31D-07 DEPred=-1.89D-07 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.86D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00258 0.00402 0.00546 0.01588 0.02153 Eigenvalues --- 0.02531 0.03338 0.03861 0.04184 0.04542 Eigenvalues --- 0.04702 0.04955 0.05501 0.06009 0.06308 Eigenvalues --- 0.06881 0.07615 0.07866 0.08116 0.08238 Eigenvalues --- 0.08447 0.09192 0.10604 0.12008 0.14155 Eigenvalues --- 0.16121 0.17499 0.18470 0.21232 0.23725 Eigenvalues --- 0.24993 0.26440 0.26450 0.27649 0.28251 Eigenvalues --- 0.28512 0.31658 0.31863 0.31914 0.31963 Eigenvalues --- 0.31985 0.32027 0.32034 0.32158 0.32390 Eigenvalues --- 0.33379 0.40985 0.54579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-8.17093601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34320 -0.31242 -0.04693 0.00019 0.01597 Iteration 1 RMS(Cart)= 0.00043089 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 0.00003 -0.00005 0.00016 0.00011 2.81681 R2 2.94489 -0.00003 0.00006 -0.00012 -0.00006 2.94483 R3 2.07096 0.00001 0.00003 -0.00001 0.00002 2.07097 R4 3.39667 -0.00000 -0.00010 0.00006 -0.00004 3.39663 R5 2.79331 -0.00003 -0.00023 0.00001 -0.00022 2.79309 R6 2.40613 -0.00005 -0.00002 -0.00003 -0.00005 2.40608 R7 2.95369 0.00003 0.00032 -0.00007 0.00025 2.95394 R8 2.07623 -0.00001 -0.00003 -0.00002 -0.00005 2.07618 R9 2.06645 -0.00000 -0.00002 -0.00001 -0.00003 2.06642 R10 2.89094 -0.00002 -0.00006 -0.00004 -0.00010 2.89084 R11 2.06956 0.00000 0.00002 -0.00001 0.00001 2.06957 R12 2.06533 -0.00000 0.00002 -0.00003 -0.00001 2.06532 R13 2.89907 -0.00001 -0.00003 0.00000 -0.00003 2.89904 R14 2.07233 -0.00000 0.00005 -0.00004 0.00000 2.07233 R15 2.06946 0.00000 0.00004 -0.00002 0.00002 2.06948 R16 2.06450 0.00000 0.00001 -0.00001 -0.00000 2.06450 R17 2.06966 -0.00000 0.00001 -0.00001 -0.00000 2.06966 R18 1.85853 0.00000 0.00005 -0.00003 0.00002 1.85855 A1 1.89923 0.00001 -0.00001 0.00006 0.00006 1.89929 A2 1.86404 -0.00001 0.00011 -0.00008 0.00003 1.86407 A3 1.98088 0.00000 -0.00011 0.00009 -0.00001 1.98087 A4 1.90095 0.00000 0.00001 0.00001 0.00002 1.90097 A5 1.95221 -0.00001 -0.00003 -0.00006 -0.00009 1.95212 A6 1.86281 0.00000 0.00003 -0.00003 -0.00000 1.86281 A7 2.06374 -0.00001 0.00006 -0.00012 -0.00006 2.06368 A8 2.05938 0.00002 -0.00009 0.00017 0.00008 2.05946 A9 2.15858 -0.00001 0.00001 -0.00006 -0.00004 2.15854 A10 1.90955 -0.00001 -0.00043 0.00007 -0.00036 1.90919 A11 1.87071 0.00001 0.00023 0.00001 0.00025 1.87096 A12 1.94071 -0.00000 0.00020 -0.00012 0.00008 1.94079 A13 1.89476 -0.00001 -0.00005 -0.00003 -0.00009 1.89467 A14 1.95534 0.00000 -0.00005 0.00002 -0.00003 1.95531 A15 1.89017 0.00000 0.00011 0.00005 0.00016 1.89033 A16 1.93919 0.00000 -0.00004 -0.00005 -0.00009 1.93910 A17 1.89846 -0.00000 -0.00006 0.00006 0.00000 1.89847 A18 1.86886 -0.00000 -0.00001 -0.00008 -0.00009 1.86877 A19 1.93111 0.00000 0.00001 0.00006 0.00007 1.93119 A20 1.94669 -0.00000 0.00008 -0.00001 0.00007 1.94676 A21 1.87703 0.00000 0.00001 0.00002 0.00003 1.87707 A22 1.94807 0.00000 0.00008 -0.00006 0.00002 1.94809 A23 1.92285 -0.00000 -0.00002 0.00001 -0.00001 1.92284 A24 1.91092 0.00000 -0.00001 -0.00000 -0.00001 1.91091 A25 1.92147 0.00000 0.00000 0.00004 0.00004 1.92151 A26 1.89238 -0.00000 0.00009 -0.00010 -0.00000 1.89237 A27 1.86604 0.00000 -0.00016 0.00012 -0.00004 1.86601 A28 1.93828 0.00000 0.00001 0.00005 0.00006 1.93834 A29 1.86678 0.00000 0.00004 -0.00000 0.00004 1.86682 A30 1.89260 0.00000 0.00002 -0.00002 0.00000 1.89260 A31 1.94720 -0.00000 -0.00004 -0.00003 -0.00007 1.94713 A32 1.93342 -0.00000 -0.00006 0.00001 -0.00005 1.93337 A33 1.88295 0.00000 0.00003 -0.00000 0.00003 1.88298 A34 1.98055 -0.00002 0.00016 -0.00021 -0.00005 1.98050 D1 -0.94596 -0.00000 -0.00038 0.00016 -0.00022 -0.94617 D2 2.13914 -0.00001 -0.00059 0.00005 -0.00054 2.13860 D3 1.10358 0.00000 -0.00031 0.00016 -0.00015 1.10343 D4 -2.09451 -0.00000 -0.00052 0.00004 -0.00048 -2.09498 D5 -3.13174 0.00000 -0.00026 0.00013 -0.00014 -3.13188 D6 -0.04664 -0.00000 -0.00048 0.00001 -0.00046 -0.04711 D7 0.92105 -0.00000 -0.00036 -0.00005 -0.00040 0.92065 D8 3.04948 -0.00000 -0.00038 -0.00005 -0.00043 3.04905 D9 -1.20719 -0.00000 -0.00031 -0.00007 -0.00038 -1.20756 D10 -1.10489 -0.00000 -0.00049 0.00001 -0.00048 -1.10537 D11 1.02354 -0.00001 -0.00051 0.00000 -0.00051 1.02303 D12 3.05005 -0.00000 -0.00044 -0.00001 -0.00046 3.04960 D13 3.12350 0.00000 -0.00052 0.00008 -0.00044 3.12306 D14 -1.03125 -0.00000 -0.00054 0.00007 -0.00047 -1.03172 D15 0.99526 0.00000 -0.00047 0.00005 -0.00042 0.99485 D16 0.93719 -0.00000 0.00070 -0.00003 0.00067 0.93786 D17 -1.11412 0.00000 0.00087 -0.00004 0.00083 -1.11329 D18 3.10626 -0.00001 0.00047 -0.00004 0.00044 3.10669 D19 -2.14445 -0.00000 0.00093 0.00008 0.00101 -2.14344 D20 2.08742 0.00001 0.00109 0.00008 0.00117 2.08859 D21 0.02461 -0.00000 0.00070 0.00008 0.00078 0.02539 D22 -3.11209 0.00000 -0.00011 0.00013 0.00002 -3.11207 D23 -0.03031 -0.00000 -0.00033 0.00000 -0.00033 -0.03064 D24 -0.90396 -0.00001 -0.00052 -0.00019 -0.00072 -0.90468 D25 1.22589 -0.00001 -0.00057 -0.00011 -0.00069 1.22520 D26 -3.03365 -0.00001 -0.00059 -0.00010 -0.00069 -3.03434 D27 1.13219 -0.00001 -0.00051 -0.00016 -0.00067 1.13152 D28 -3.02114 -0.00000 -0.00056 -0.00008 -0.00064 -3.02178 D29 -0.99750 -0.00000 -0.00058 -0.00006 -0.00064 -0.99814 D30 -3.06444 -0.00000 -0.00044 -0.00010 -0.00055 -3.06499 D31 -0.93459 0.00000 -0.00049 -0.00002 -0.00051 -0.93511 D32 1.08905 -0.00000 -0.00051 -0.00001 -0.00052 1.08853 D33 0.97048 0.00000 0.00016 0.00013 0.00029 0.97077 D34 -1.16985 0.00000 0.00011 0.00012 0.00024 -1.16961 D35 3.06587 0.00000 0.00032 -0.00003 0.00029 3.06616 D36 -1.14027 0.00000 0.00024 0.00005 0.00030 -1.13997 D37 3.00259 -0.00000 0.00020 0.00004 0.00025 3.00284 D38 0.95512 -0.00000 0.00041 -0.00011 0.00030 0.95542 D39 3.05424 -0.00000 0.00017 -0.00001 0.00016 3.05440 D40 0.91392 -0.00000 0.00013 -0.00002 0.00011 0.91403 D41 -1.13355 -0.00000 0.00033 -0.00017 0.00016 -1.13339 D42 -0.98432 0.00000 0.00036 -0.00006 0.00031 -0.98401 D43 -3.06519 -0.00000 0.00033 -0.00006 0.00027 -3.06492 D44 1.11995 0.00000 0.00036 -0.00005 0.00032 1.12027 D45 1.15679 0.00000 0.00040 -0.00006 0.00033 1.15713 D46 -0.92408 -0.00000 0.00036 -0.00007 0.00030 -0.92378 D47 -3.02212 0.00000 0.00039 -0.00005 0.00034 -3.02178 D48 -3.09058 0.00000 0.00026 0.00005 0.00031 -3.09027 D49 1.11173 -0.00000 0.00023 0.00004 0.00027 1.11200 D50 -0.98631 0.00000 0.00026 0.00006 0.00032 -0.98599 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-4.060166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,18) 1.7974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2733 -DE/DX = 0.0 ! ! R7 R(3,4) 1.563 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5298 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0952 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0951 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.818 -DE/DX = 0.0 ! ! A2 A(2,1,17) 106.8015 -DE/DX = 0.0 ! ! A3 A(2,1,18) 113.496 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.9163 -DE/DX = 0.0 ! ! A5 A(6,1,18) 111.8532 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.7314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2433 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.9937 -DE/DX = 0.0 ! ! A9 A(3,2,15) 123.6775 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4089 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.184 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.1944 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.5618 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.0328 -DE/DX = 0.0 ! ! A15 A(13,3,14) 108.2989 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.1076 -DE/DX = 0.0 ! ! A17 A(3,4,11) 108.774 -DE/DX = 0.0 ! ! A18 A(3,4,12) 107.0776 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.6447 -DE/DX = 0.0 ! ! A20 A(5,4,12) 111.5373 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.5462 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6163 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.1714 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.4876 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.0921 -DE/DX = 0.0 ! ! A26 A(6,5,10) 108.4252 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9164 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.0552 -DE/DX = 0.0 ! ! A29 A(1,6,7) 106.9588 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.4378 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.5665 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.7767 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8851 -DE/DX = 0.0 ! ! A34 A(2,15,16) 113.4773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.1993 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 122.5638 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 63.2306 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) -120.0063 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -179.4355 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -2.6724 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.7725 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.7225 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.1666 -DE/DX = 0.0 ! ! D10 D(17,1,6,5) -63.3057 -DE/DX = 0.0 ! ! D11 D(17,1,6,7) 58.6443 -DE/DX = 0.0 ! ! D12 D(17,1,6,8) 174.7552 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 178.9635 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -59.0865 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 57.0244 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 53.697 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -63.8343 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 177.9754 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -122.8682 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 119.6005 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) 1.4103 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) -178.3096 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -1.7364 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -51.793 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 70.2382 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -173.8154 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 64.87 -DE/DX = 0.0 ! ! D28 D(13,3,4,11) -173.0988 -DE/DX = 0.0 ! ! D29 D(13,3,4,12) -57.1524 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -175.5796 -DE/DX = 0.0 ! ! D31 D(14,3,4,11) -53.5483 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 62.3981 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 55.6043 -DE/DX = 0.0 ! ! D34 D(3,4,5,9) -67.0272 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 175.6613 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -65.3326 -DE/DX = 0.0 ! ! D37 D(11,4,5,9) 172.0359 -DE/DX = 0.0 ! ! D38 D(11,4,5,10) 54.7244 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 174.9951 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 52.3636 -DE/DX = 0.0 ! ! D41 D(12,4,5,10) -64.9479 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -56.3976 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.6226 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 64.1685 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 66.2793 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -52.9457 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -173.1546 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -177.0773 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 63.6977 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -56.5113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017429 0.008059 0.005414 2 6 0 -0.041065 -0.001070 1.495736 3 6 0 1.249831 -0.012972 2.215726 4 6 0 2.135434 1.173152 1.713855 5 6 0 2.242885 1.173208 0.187817 6 6 0 0.860169 1.202411 -0.476096 7 1 0 0.934986 1.124923 -1.563258 8 1 0 0.335755 2.134637 -0.240632 9 1 0 2.805338 0.295158 -0.151700 10 1 0 2.802473 2.056006 -0.138986 11 1 0 1.700749 2.113011 2.070363 12 1 0 3.115472 1.063744 2.185071 13 1 0 1.753360 -0.956421 1.963746 14 1 0 1.098964 0.017186 3.298365 15 8 0 -1.172521 0.065318 2.075924 16 1 0 -1.109306 0.081060 3.057258 17 1 0 0.454664 -0.929414 -0.309665 18 17 0 -1.654066 0.038331 -0.737074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490537 0.000000 3 C 2.547914 1.478155 0.000000 4 C 2.985135 2.482644 1.563028 0.000000 5 C 2.549482 2.882015 2.550607 1.529817 0.000000 6 C 1.558367 2.479659 2.979076 2.534372 1.534123 7 H 2.148304 3.402643 3.959123 3.490398 2.186137 8 H 2.169703 2.778166 3.388429 2.825477 2.178315 9 H 2.841676 3.302092 2.849430 2.167935 1.096630 10 H 3.488091 3.871638 3.498004 2.158099 1.095112 11 H 3.412765 2.798829 2.178132 1.095164 2.172814 12 H 3.959854 3.401873 2.154268 1.092927 2.182296 13 H 2.810868 2.086071 1.098696 2.177959 2.815827 14 H 3.477059 2.132949 1.093516 2.218377 3.510050 15 O 2.371608 1.273270 2.427646 3.507272 4.056768 16 H 3.242109 1.893736 2.506501 3.677735 4.545730 17 H 1.095902 2.089747 2.801742 3.367552 2.804682 18 Cl 1.797439 2.754771 4.141772 4.653513 4.162883 6 7 8 9 10 6 C 0.000000 7 H 1.092486 0.000000 8 H 1.095216 1.768598 0.000000 9 H 2.170719 2.485805 3.080654 0.000000 10 H 2.148211 2.526455 2.470063 1.760896 0.000000 11 H 2.831999 3.842644 2.684096 3.076080 2.469467 12 H 3.491050 4.336847 3.841572 2.479397 2.546329 13 H 3.378043 4.176301 4.052595 2.673616 3.820581 14 H 3.963374 4.988923 4.194113 3.859007 4.344434 15 O 3.455085 4.336818 3.453028 4.564920 4.966813 16 H 4.197719 5.159259 4.145052 5.066329 5.423873 17 H 2.176421 2.454079 3.067133 2.655221 3.801851 18 Cl 2.782907 2.926850 2.932634 4.504987 4.928434 11 12 13 14 15 11 H 0.000000 12 H 1.765095 0.000000 13 H 3.071734 2.446508 0.000000 14 H 2.502522 2.530022 1.776894 0.000000 15 O 3.528279 4.404049 3.101179 2.579985 0.000000 16 H 3.605440 4.424379 3.235273 2.222312 0.983494 17 H 4.058769 4.156475 2.618346 3.785374 3.054219 18 Cl 4.841568 5.686730 4.460326 4.885119 2.854044 16 17 18 16 H 0.000000 17 H 3.847497 0.000000 18 Cl 3.833476 2.359226 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.563771 -0.343183 0.422381 2 6 0 0.072885 0.975184 0.142601 3 6 0 1.513707 1.131889 0.433147 4 6 0 2.315114 0.000362 -0.288274 5 6 0 1.733770 -1.377599 0.033601 6 6 0 0.241412 -1.456412 -0.313084 7 1 0 -0.190702 -2.413692 -0.012390 8 1 0 0.086391 -1.341209 -1.391136 9 1 0 1.887410 -1.614732 1.093205 10 1 0 2.264162 -2.141910 -0.544139 11 1 0 2.293441 0.186121 -1.367352 12 1 0 3.354328 0.083966 0.039647 13 1 0 1.640841 1.013380 1.518009 14 1 0 1.867506 2.127878 0.152772 15 8 0 -0.642353 1.882799 -0.392082 16 1 0 -0.149870 2.715056 -0.571164 17 1 0 -0.490671 -0.507206 1.503471 18 17 0 -2.311924 -0.397146 0.007853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7107524 1.3445090 0.9659883 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56850 -19.31032 -10.39343 -10.30515 -10.25036 Alpha occ. eigenvalues -- -10.22970 -10.22463 -10.21101 -9.48491 -7.24935 Alpha occ. eigenvalues -- -7.23876 -7.23869 -1.20231 -0.92016 -0.86177 Alpha occ. eigenvalues -- -0.79504 -0.77954 -0.71199 -0.66433 -0.62230 Alpha occ. eigenvalues -- -0.57350 -0.55412 -0.51574 -0.49796 -0.48128 Alpha occ. eigenvalues -- -0.45902 -0.45077 -0.44339 -0.42478 -0.39759 Alpha occ. eigenvalues -- -0.37481 -0.36308 -0.36117 -0.33251 -0.32646 Alpha virt. eigenvalues -- -0.12932 -0.01356 0.02558 0.07921 0.09604 Alpha virt. eigenvalues -- 0.11122 0.12045 0.13213 0.13985 0.14835 Alpha virt. eigenvalues -- 0.15445 0.16130 0.17894 0.18732 0.19909 Alpha virt. eigenvalues -- 0.22364 0.24358 0.25418 0.31085 0.36646 Alpha virt. eigenvalues -- 0.41677 0.43501 0.44119 0.47904 0.48272 Alpha virt. eigenvalues -- 0.49786 0.50674 0.51889 0.53916 0.55386 Alpha virt. eigenvalues -- 0.57337 0.59539 0.60303 0.63535 0.67149 Alpha virt. eigenvalues -- 0.68725 0.70639 0.73672 0.74895 0.76759 Alpha virt. eigenvalues -- 0.77548 0.81788 0.83204 0.85263 0.85442 Alpha virt. eigenvalues -- 0.86537 0.87222 0.88842 0.90124 0.91295 Alpha virt. eigenvalues -- 0.92113 0.93279 0.94109 0.98693 1.00087 Alpha virt. eigenvalues -- 1.02361 1.04895 1.11130 1.16443 1.17955 Alpha virt. eigenvalues -- 1.23741 1.32027 1.33956 1.38168 1.44112 Alpha virt. eigenvalues -- 1.45743 1.52379 1.60467 1.61507 1.64825 Alpha virt. eigenvalues -- 1.67460 1.69541 1.74254 1.78695 1.81767 Alpha virt. eigenvalues -- 1.83898 1.87688 1.92172 1.94017 1.95855 Alpha virt. eigenvalues -- 1.98622 1.99279 2.06478 2.08987 2.19039 Alpha virt. eigenvalues -- 2.21733 2.25949 2.29913 2.31863 2.33265 Alpha virt. eigenvalues -- 2.36309 2.36541 2.40885 2.45140 2.56179 Alpha virt. eigenvalues -- 2.59062 2.62236 2.68708 2.70213 2.84016 Alpha virt. eigenvalues -- 2.86640 3.87645 4.04903 4.17917 4.18658 Alpha virt. eigenvalues -- 4.28098 4.46362 4.50608 4.52696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367676 0.291057 -0.068047 -0.012205 -0.034067 0.300889 2 C 0.291057 4.626472 0.368660 -0.025979 -0.015649 -0.026698 3 C -0.068047 0.368660 5.199616 0.318509 -0.045767 -0.013221 4 C -0.012205 -0.025979 0.318509 5.037783 0.370253 -0.045268 5 C -0.034067 -0.015649 -0.045767 0.370253 5.029918 0.344567 6 C 0.300889 -0.026698 -0.013221 -0.045268 0.344567 5.108774 7 H -0.032928 0.004601 0.000080 0.004084 -0.024944 0.379401 8 H -0.040841 -0.007038 -0.000069 -0.003202 -0.033181 0.379705 9 H -0.003021 -0.002375 -0.002006 -0.040156 0.381762 -0.039313 10 H 0.003961 0.000601 0.004292 -0.027627 0.372146 -0.027372 11 H -0.000401 -0.005348 -0.038186 0.380645 -0.035721 -0.003217 12 H 0.000192 0.004037 -0.028656 0.376858 -0.026058 0.004226 13 H -0.001690 -0.028917 0.360792 -0.027597 -0.002320 -0.000361 14 H 0.003983 -0.031351 0.365524 -0.021494 0.003446 0.000010 15 O -0.065752 0.426000 -0.046737 0.000441 0.000167 -0.000161 16 H 0.006630 -0.020033 -0.004088 0.000107 0.000040 -0.000210 17 H 0.367479 -0.039539 0.000167 -0.000422 -0.001077 -0.030593 18 Cl 0.249977 -0.055068 0.003958 -0.000144 0.004468 -0.052424 7 8 9 10 11 12 1 C -0.032928 -0.040841 -0.003021 0.003961 -0.000401 0.000192 2 C 0.004601 -0.007038 -0.002375 0.000601 -0.005348 0.004037 3 C 0.000080 -0.000069 -0.002006 0.004292 -0.038186 -0.028656 4 C 0.004084 -0.003202 -0.040156 -0.027627 0.380645 0.376858 5 C -0.024944 -0.033181 0.381762 0.372146 -0.035721 -0.026058 6 C 0.379401 0.379705 -0.039313 -0.027372 -0.003217 0.004226 7 H 0.499533 -0.027499 -0.003598 -0.001782 -0.000051 -0.000122 8 H -0.027499 0.520260 0.004555 -0.004067 0.003550 -0.000053 9 H -0.003598 0.004555 0.544515 -0.028240 0.004698 -0.003913 10 H -0.001782 -0.004067 -0.028240 0.522017 -0.003932 -0.001393 11 H -0.000051 0.003550 0.004698 -0.003932 0.530180 -0.028169 12 H -0.000122 -0.000053 -0.003913 -0.001393 -0.028169 0.508600 13 H -0.000044 0.000089 0.003405 0.000016 0.004154 -0.005679 14 H 0.000009 -0.000018 -0.000006 -0.000114 -0.002610 -0.001960 15 O -0.000035 0.000373 -0.000010 -0.000001 0.000409 -0.000041 16 H 0.000006 -0.000037 -0.000001 -0.000001 0.000006 -0.000019 17 H -0.005880 0.004303 0.003377 -0.000007 0.000081 -0.000046 18 Cl -0.000753 0.001893 -0.000023 -0.000128 -0.000036 0.000008 13 14 15 16 17 18 1 C -0.001690 0.003983 -0.065752 0.006630 0.367479 0.249977 2 C -0.028917 -0.031351 0.426000 -0.020033 -0.039539 -0.055068 3 C 0.360792 0.365524 -0.046737 -0.004088 0.000167 0.003958 4 C -0.027597 -0.021494 0.000441 0.000107 -0.000422 -0.000144 5 C -0.002320 0.003446 0.000167 0.000040 -0.001077 0.004468 6 C -0.000361 0.000010 -0.000161 -0.000210 -0.030593 -0.052424 7 H -0.000044 0.000009 -0.000035 0.000006 -0.005880 -0.000753 8 H 0.000089 -0.000018 0.000373 -0.000037 0.004303 0.001893 9 H 0.003405 -0.000006 -0.000010 -0.000001 0.003377 -0.000023 10 H 0.000016 -0.000114 -0.000001 -0.000001 -0.000007 -0.000128 11 H 0.004154 -0.002610 0.000409 0.000006 0.000081 -0.000036 12 H -0.005679 -0.001960 -0.000041 -0.000019 -0.000046 0.000008 13 H 0.458980 -0.020069 0.001257 0.000008 0.001015 -0.000062 14 H -0.020069 0.474336 -0.003548 0.006752 -0.000051 -0.000109 15 O 0.001257 -0.003548 7.880417 0.239422 0.000663 -0.000055 16 H 0.000008 0.006752 0.239422 0.266081 -0.000188 -0.000219 17 H 0.001015 -0.000051 0.000663 -0.000188 0.452080 -0.038019 18 Cl -0.000062 -0.000109 -0.000055 -0.000219 -0.038019 16.887492 Mulliken charges: 1 1 C -0.332891 2 C 0.536568 3 C -0.374821 4 C -0.284586 5 C -0.287985 6 C -0.278734 7 H 0.209925 8 H 0.201278 9 H 0.180350 10 H 0.191630 11 H 0.193947 12 H 0.202190 13 H 0.257022 14 H 0.227269 15 O -0.432808 16 H 0.505744 17 H 0.286658 18 Cl -0.000755 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046233 2 C 0.536568 3 C 0.109470 4 C 0.111551 5 C 0.083995 6 C 0.132469 15 O 0.072935 18 Cl -0.000755 Electronic spatial extent (au): = 1184.8054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2153 Y= 4.5432 Z= 0.7497 Tot= 6.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8030 YY= -34.6422 ZZ= -48.8443 XY= 1.6588 XZ= 0.1215 YZ= -1.6113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7065 YY= 9.4543 ZZ= -4.7478 XY= 1.6588 XZ= 0.1215 YZ= -1.6113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6976 YYY= 45.8333 ZZZ= 2.1123 XYY= 5.9094 XXY= 4.1839 XXZ= -0.0480 XZZ= 1.0446 YZZ= 4.4547 YYZ= -7.7218 XYZ= 1.5628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.7165 YYYY= -320.1581 ZZZZ= -100.7146 XXXY= 3.3098 XXXZ= 9.7570 YYYX= 1.4465 YYYZ= -26.4088 ZZZX= 2.3824 ZZZY= -4.7831 XXYY= -221.4330 XXZZ= -168.6824 YYZZ= -87.7461 XXYZ= 2.9413 YYXZ= -0.5127 ZZXY= 0.1769 N-N= 4.648891820154D+02 E-N=-2.728647740140D+03 KE= 7.654276570143D+02 B after Tr= -0.022919 0.049675 0.105865 Rot= 0.999671 0.018807 -0.006736 0.016108 Ang= 2.94 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 O,2,B14,1,A13,6,D12,0 H,15,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Cl,1,B17,2,A16,3,D15,0 Variables: B1=1.49053685 B2=1.4781547 B3=1.56302751 B4=1.529817 B5=1.55836651 B6=1.09248557 B7=1.09521604 B8=1.09663015 B9=1.09511197 B10=1.09516394 B11=1.09292656 B12=1.09869575 B13=1.09351625 B14=1.27327003 B15=0.98349413 B16=1.09590219 B17=1.79743887 A1=118.2433472 A2=109.40890641 A3=111.10757116 A4=108.81801024 A5=106.95882228 A6=108.43782436 A7=110.09214854 A8=108.42519798 A9=108.77397471 A10=107.07763021 A11=107.18398274 A12=111.19435639 A13=117.99365067 A14=113.47725033 A15=106.80154127 A16=113.49603837 D1=53.69697971 D2=-51.79300072 D3=-54.19928186 D4=174.72252522 D5=-69.16661398 D6=66.27930532 D7=-177.07734259 D8=70.23822627 D9=-173.81535343 D10=-63.83434351 D11=177.97542451 D12=122.56381242 D13=-178.3095879 D14=63.23058628 D15=-179.43551027 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H10Cl1O1(1+)\BESSELMAN\19- Jan-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C6H11O(+1) S-protonated 2-chlorocyclohexanone in water\\1 ,1\C,-0.0174289196,0.0080592005,0.0054143779\C,-0.0410653042,-0.001069 5713,1.4957358513\C,1.2498311971,-0.0129716659,2.2157260523\C,2.135434 2448,1.1731515024,1.7138554981\C,2.2428846331,1.1732083145,0.187816682 8\C,0.8601692891,1.2024108017,-0.4760955405\H,0.9349855459,1.124922954 2,-1.5632583061\H,0.335755208,2.1346365662,-0.2406318293\H,2.805338090 2,0.295158198,-0.1517003099\H,2.8024726525,2.0560059736,-0.1389856516\ H,1.700748601,2.1130105145,2.0703628414\H,3.1154720625,1.0637436699,2. 1850712296\H,1.7533595107,-0.9564214798,1.9637458048\H,1.0989639003,0. 0171860102,3.2983651274\O,-1.1725207826,0.0653178738,2.0759235539\H,-1 .1093064726,0.0810599112,3.0572577681\H,0.4546635981,-0.9294135276,-0. 309665221\Cl,-1.6540661489,0.0383308962,-0.7370738029\\Version=ES64L-G 16RevC.01\State=1-A\HF=-769.8931057\RMSD=3.523e-09\RMSF=2.168e-05\Dipo le=1.2205962,-0.3858786,2.4193732\Quadrupole=-2.5174302,-3.4146383,5.9 320685,0.4171287,-3.1016164,-1.905912\PG=C01 [X(C6H10Cl1O1)]\\@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 51 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 24.4 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 05:52:38 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556922/Gau-8060.chk" ------------------------------------------------------ C6H11O(+1) S-protonated 2-chlorocyclohexanone in water ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0174289196,0.0080592005,0.0054143779 C,0,-0.0410653042,-0.0010695713,1.4957358513 C,0,1.2498311971,-0.0129716659,2.2157260523 C,0,2.1354342448,1.1731515024,1.7138554981 C,0,2.2428846331,1.1732083145,0.1878166828 C,0,0.8601692891,1.2024108017,-0.4760955405 H,0,0.9349855459,1.1249229542,-1.5632583061 H,0,0.335755208,2.1346365662,-0.2406318293 H,0,2.8053380902,0.295158198,-0.1517003099 H,0,2.8024726525,2.0560059736,-0.1389856516 H,0,1.700748601,2.1130105145,2.0703628414 H,0,3.1154720625,1.0637436699,2.1850712296 H,0,1.7533595107,-0.9564214798,1.9637458048 H,0,1.0989639003,0.0171860102,3.2983651274 O,0,-1.1725207826,0.0653178738,2.0759235539 H,0,-1.1093064726,0.0810599112,3.0572577681 H,0,0.4546635981,-0.9294135276,-0.309665221 Cl,0,-1.6540661489,0.0383308962,-0.7370738029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5584 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.7974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4782 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2733 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.563 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5298 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5341 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,16) 0.9835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.818 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 106.8015 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 113.496 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.9163 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 111.8532 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.7314 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2433 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.9937 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 123.6775 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.4089 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 107.184 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.1944 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 108.5618 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 112.0328 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 108.2989 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.1076 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 108.774 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 107.0776 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 110.6447 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 111.5373 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 107.5462 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.6163 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 110.1714 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 109.4876 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.0921 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 108.4252 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.9164 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.0552 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 106.9588 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.4378 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.5665 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.7767 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.8851 calculate D2E/DX2 analytically ! ! A34 A(2,15,16) 113.4773 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.1993 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 122.5638 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 63.2306 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) -120.0063 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -179.4355 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -2.6724 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.7725 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 174.7225 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -69.1666 calculate D2E/DX2 analytically ! ! D10 D(17,1,6,5) -63.3057 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,7) 58.6443 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,8) 174.7552 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 178.9635 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) -59.0865 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 57.0244 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 53.697 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -63.8343 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 177.9754 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) -122.8682 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,13) 119.6005 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) 1.4103 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,16) -178.3096 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,16) -1.7364 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -51.793 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 70.2382 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) -173.8154 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) 64.87 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,11) -173.0988 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,12) -57.1524 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,5) -175.5796 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,11) -53.5483 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) 62.3981 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 55.6043 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,9) -67.0272 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 175.6613 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -65.3326 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,9) 172.0359 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,10) 54.7244 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) 174.9951 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,9) 52.3636 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,10) -64.9479 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -56.3976 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -175.6226 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,8) 64.1685 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) 66.2793 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,7) -52.9457 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,8) -173.1546 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,1) -177.0773 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 63.6977 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,8) -56.5113 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 -0.017429 0.008059 0.005414 2 6 0 -0.041065 -0.001070 1.495736 3 6 0 1.249831 -0.012972 2.215726 4 6 0 2.135434 1.173152 1.713855 5 6 0 2.242885 1.173208 0.187817 6 6 0 0.860169 1.202411 -0.476096 7 1 0 0.934986 1.124923 -1.563258 8 1 0 0.335755 2.134637 -0.240632 9 1 0 2.805338 0.295158 -0.151700 10 1 0 2.802473 2.056006 -0.138986 11 1 0 1.700749 2.113011 2.070363 12 1 0 3.115472 1.063744 2.185071 13 1 0 1.753360 -0.956421 1.963746 14 1 0 1.098964 0.017186 3.298365 15 8 0 -1.172521 0.065318 2.075924 16 1 0 -1.109306 0.081060 3.057258 17 1 0 0.454664 -0.929414 -0.309665 18 17 0 -1.654066 0.038331 -0.737074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490537 0.000000 3 C 2.547914 1.478155 0.000000 4 C 2.985135 2.482644 1.563028 0.000000 5 C 2.549482 2.882015 2.550607 1.529817 0.000000 6 C 1.558367 2.479659 2.979076 2.534372 1.534123 7 H 2.148304 3.402643 3.959123 3.490398 2.186137 8 H 2.169703 2.778166 3.388429 2.825477 2.178315 9 H 2.841676 3.302092 2.849430 2.167935 1.096630 10 H 3.488091 3.871638 3.498004 2.158099 1.095112 11 H 3.412765 2.798829 2.178132 1.095164 2.172814 12 H 3.959854 3.401873 2.154268 1.092927 2.182296 13 H 2.810868 2.086071 1.098696 2.177959 2.815827 14 H 3.477059 2.132949 1.093516 2.218377 3.510050 15 O 2.371608 1.273270 2.427646 3.507272 4.056768 16 H 3.242109 1.893736 2.506501 3.677735 4.545730 17 H 1.095902 2.089747 2.801742 3.367552 2.804682 18 Cl 1.797439 2.754771 4.141772 4.653513 4.162883 6 7 8 9 10 6 C 0.000000 7 H 1.092486 0.000000 8 H 1.095216 1.768598 0.000000 9 H 2.170719 2.485805 3.080654 0.000000 10 H 2.148211 2.526455 2.470063 1.760896 0.000000 11 H 2.831999 3.842644 2.684096 3.076080 2.469467 12 H 3.491050 4.336847 3.841572 2.479397 2.546329 13 H 3.378043 4.176301 4.052595 2.673616 3.820581 14 H 3.963374 4.988923 4.194113 3.859007 4.344434 15 O 3.455085 4.336818 3.453028 4.564920 4.966813 16 H 4.197719 5.159259 4.145052 5.066329 5.423873 17 H 2.176421 2.454079 3.067133 2.655221 3.801851 18 Cl 2.782907 2.926850 2.932634 4.504987 4.928434 11 12 13 14 15 11 H 0.000000 12 H 1.765095 0.000000 13 H 3.071734 2.446508 0.000000 14 H 2.502522 2.530022 1.776894 0.000000 15 O 3.528279 4.404049 3.101179 2.579985 0.000000 16 H 3.605440 4.424379 3.235273 2.222312 0.983494 17 H 4.058769 4.156475 2.618346 3.785374 3.054219 18 Cl 4.841568 5.686730 4.460326 4.885119 2.854044 16 17 18 16 H 0.000000 17 H 3.847497 0.000000 18 Cl 3.833476 2.359226 0.000000 Stoichiometry C6H10ClO(1+) Framework group C1[X(C6H10ClO)] Deg. of freedom 48 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 -0.563771 -0.343183 0.422381 2 6 0 0.072885 0.975184 0.142601 3 6 0 1.513707 1.131889 0.433147 4 6 0 2.315114 0.000362 -0.288274 5 6 0 1.733770 -1.377599 0.033601 6 6 0 0.241412 -1.456412 -0.313084 7 1 0 -0.190702 -2.413692 -0.012390 8 1 0 0.086391 -1.341209 -1.391136 9 1 0 1.887410 -1.614732 1.093205 10 1 0 2.264162 -2.141910 -0.544139 11 1 0 2.293441 0.186121 -1.367352 12 1 0 3.354328 0.083966 0.039647 13 1 0 1.640841 1.013380 1.518009 14 1 0 1.867506 2.127878 0.152772 15 8 0 -0.642353 1.882799 -0.392082 16 1 0 -0.149870 2.715056 -0.571164 17 1 0 -0.490671 -0.507206 1.503471 18 17 0 -2.311924 -0.397146 0.007853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7107524 1.3445090 0.9659883 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 288 primitive gaussians, 144 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8891820154 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 -0.563771 -0.343183 0.422381 2 C 2 1.9255 1.100 0.072885 0.975184 0.142601 3 C 3 1.9255 1.100 1.513707 1.131889 0.433147 4 C 4 1.9255 1.100 2.315114 0.000362 -0.288274 5 C 5 1.9255 1.100 1.733770 -1.377599 0.033601 6 C 6 1.9255 1.100 0.241412 -1.456412 -0.313084 7 H 7 1.4430 1.100 -0.190702 -2.413692 -0.012390 8 H 8 1.4430 1.100 0.086391 -1.341209 -1.391136 9 H 9 1.4430 1.100 1.887410 -1.614732 1.093205 10 H 10 1.4430 1.100 2.264162 -2.141910 -0.544139 11 H 11 1.4430 1.100 2.293441 0.186121 -1.367352 12 H 12 1.4430 1.100 3.354328 0.083966 0.039647 13 H 13 1.4430 1.100 1.640841 1.013380 1.518009 14 H 14 1.4430 1.100 1.867506 2.127878 0.152772 15 O 15 1.7500 1.100 -0.642353 1.882799 -0.392082 16 H 16 1.4430 1.100 -0.149870 2.715056 -0.571164 17 H 17 1.4430 1.100 -0.490671 -0.507206 1.503471 18 Cl 18 1.9735 1.100 -2.311924 -0.397146 0.007853 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/556922/Gau-8060.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= 5516208. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1096 414. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1337 764. Error on total polarization charges = 0.00691 SCF Done: E(RB3LYP) = -769.893105695 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 144 NOA= 35 NOB= 35 NVA= 109 NVB= 109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=66148597. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.69D-15 1.75D-09 XBig12= 6.43D+01 2.64D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.69D-15 1.75D-09 XBig12= 4.64D+00 6.19D-01. 54 vectors produced by pass 2 Test12= 6.69D-15 1.75D-09 XBig12= 6.63D-02 5.75D-02. 54 vectors produced by pass 3 Test12= 6.69D-15 1.75D-09 XBig12= 1.62D-04 1.72D-03. 54 vectors produced by pass 4 Test12= 6.69D-15 1.75D-09 XBig12= 1.50D-07 4.33D-05. 25 vectors produced by pass 5 Test12= 6.69D-15 1.75D-09 XBig12= 1.14D-10 1.02D-06. 4 vectors produced by pass 6 Test12= 6.69D-15 1.75D-09 XBig12= 7.52D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 299 with 57 vectors. Isotropic polarizability for W= 0.000000 91.66 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56850 -19.31032 -10.39343 -10.30515 -10.25036 Alpha occ. eigenvalues -- -10.22970 -10.22463 -10.21101 -9.48491 -7.24935 Alpha occ. eigenvalues -- -7.23876 -7.23869 -1.20231 -0.92016 -0.86177 Alpha occ. eigenvalues -- -0.79504 -0.77954 -0.71199 -0.66433 -0.62230 Alpha occ. eigenvalues -- -0.57350 -0.55412 -0.51574 -0.49796 -0.48128 Alpha occ. eigenvalues -- -0.45902 -0.45077 -0.44339 -0.42478 -0.39759 Alpha occ. eigenvalues -- -0.37481 -0.36308 -0.36117 -0.33251 -0.32646 Alpha virt. eigenvalues -- -0.12932 -0.01356 0.02558 0.07921 0.09604 Alpha virt. eigenvalues -- 0.11122 0.12045 0.13213 0.13985 0.14835 Alpha virt. eigenvalues -- 0.15445 0.16130 0.17894 0.18732 0.19909 Alpha virt. eigenvalues -- 0.22364 0.24358 0.25418 0.31085 0.36646 Alpha virt. eigenvalues -- 0.41677 0.43501 0.44119 0.47904 0.48272 Alpha virt. eigenvalues -- 0.49786 0.50674 0.51889 0.53916 0.55386 Alpha virt. eigenvalues -- 0.57337 0.59539 0.60303 0.63535 0.67149 Alpha virt. eigenvalues -- 0.68725 0.70639 0.73672 0.74895 0.76759 Alpha virt. eigenvalues -- 0.77548 0.81788 0.83204 0.85263 0.85442 Alpha virt. eigenvalues -- 0.86537 0.87222 0.88842 0.90124 0.91295 Alpha virt. eigenvalues -- 0.92113 0.93279 0.94109 0.98693 1.00087 Alpha virt. eigenvalues -- 1.02361 1.04895 1.11130 1.16443 1.17955 Alpha virt. eigenvalues -- 1.23741 1.32027 1.33956 1.38168 1.44112 Alpha virt. eigenvalues -- 1.45743 1.52379 1.60467 1.61507 1.64825 Alpha virt. eigenvalues -- 1.67460 1.69541 1.74254 1.78695 1.81767 Alpha virt. eigenvalues -- 1.83898 1.87688 1.92172 1.94017 1.95855 Alpha virt. eigenvalues -- 1.98622 1.99279 2.06478 2.08987 2.19039 Alpha virt. eigenvalues -- 2.21733 2.25949 2.29913 2.31863 2.33265 Alpha virt. eigenvalues -- 2.36309 2.36541 2.40885 2.45140 2.56179 Alpha virt. eigenvalues -- 2.59062 2.62236 2.68708 2.70213 2.84016 Alpha virt. eigenvalues -- 2.86640 3.87645 4.04903 4.17917 4.18658 Alpha virt. eigenvalues -- 4.28098 4.46362 4.50608 4.52696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367676 0.291057 -0.068047 -0.012205 -0.034067 0.300889 2 C 0.291057 4.626472 0.368660 -0.025979 -0.015649 -0.026698 3 C -0.068047 0.368660 5.199616 0.318509 -0.045767 -0.013221 4 C -0.012205 -0.025979 0.318509 5.037782 0.370253 -0.045268 5 C -0.034067 -0.015649 -0.045767 0.370253 5.029919 0.344567 6 C 0.300889 -0.026698 -0.013221 -0.045268 0.344567 5.108774 7 H -0.032928 0.004601 0.000080 0.004084 -0.024944 0.379401 8 H -0.040841 -0.007038 -0.000069 -0.003202 -0.033181 0.379705 9 H -0.003021 -0.002375 -0.002006 -0.040156 0.381762 -0.039313 10 H 0.003961 0.000601 0.004292 -0.027627 0.372146 -0.027372 11 H -0.000401 -0.005348 -0.038186 0.380645 -0.035721 -0.003217 12 H 0.000192 0.004037 -0.028656 0.376858 -0.026058 0.004226 13 H -0.001690 -0.028917 0.360792 -0.027597 -0.002320 -0.000361 14 H 0.003983 -0.031351 0.365524 -0.021494 0.003446 0.000010 15 O -0.065752 0.426000 -0.046737 0.000441 0.000167 -0.000161 16 H 0.006630 -0.020033 -0.004088 0.000107 0.000040 -0.000210 17 H 0.367479 -0.039539 0.000167 -0.000422 -0.001077 -0.030593 18 Cl 0.249977 -0.055068 0.003958 -0.000144 0.004468 -0.052424 7 8 9 10 11 12 1 C -0.032928 -0.040841 -0.003021 0.003961 -0.000401 0.000192 2 C 0.004601 -0.007038 -0.002375 0.000601 -0.005348 0.004037 3 C 0.000080 -0.000069 -0.002006 0.004292 -0.038186 -0.028656 4 C 0.004084 -0.003202 -0.040156 -0.027627 0.380645 0.376858 5 C -0.024944 -0.033181 0.381762 0.372146 -0.035721 -0.026058 6 C 0.379401 0.379705 -0.039313 -0.027372 -0.003217 0.004226 7 H 0.499533 -0.027499 -0.003598 -0.001782 -0.000051 -0.000122 8 H -0.027499 0.520260 0.004555 -0.004067 0.003550 -0.000053 9 H -0.003598 0.004555 0.544515 -0.028240 0.004698 -0.003913 10 H -0.001782 -0.004067 -0.028240 0.522017 -0.003932 -0.001393 11 H -0.000051 0.003550 0.004698 -0.003932 0.530180 -0.028169 12 H -0.000122 -0.000053 -0.003913 -0.001393 -0.028169 0.508600 13 H -0.000044 0.000089 0.003405 0.000016 0.004154 -0.005679 14 H 0.000009 -0.000018 -0.000006 -0.000114 -0.002610 -0.001960 15 O -0.000035 0.000373 -0.000010 -0.000001 0.000409 -0.000041 16 H 0.000006 -0.000037 -0.000001 -0.000001 0.000006 -0.000019 17 H -0.005880 0.004303 0.003377 -0.000007 0.000081 -0.000046 18 Cl -0.000753 0.001893 -0.000023 -0.000128 -0.000036 0.000008 13 14 15 16 17 18 1 C -0.001690 0.003983 -0.065752 0.006630 0.367479 0.249977 2 C -0.028917 -0.031351 0.426000 -0.020033 -0.039539 -0.055068 3 C 0.360792 0.365524 -0.046737 -0.004088 0.000167 0.003958 4 C -0.027597 -0.021494 0.000441 0.000107 -0.000422 -0.000144 5 C -0.002320 0.003446 0.000167 0.000040 -0.001077 0.004468 6 C -0.000361 0.000010 -0.000161 -0.000210 -0.030593 -0.052424 7 H -0.000044 0.000009 -0.000035 0.000006 -0.005880 -0.000753 8 H 0.000089 -0.000018 0.000373 -0.000037 0.004303 0.001893 9 H 0.003405 -0.000006 -0.000010 -0.000001 0.003377 -0.000023 10 H 0.000016 -0.000114 -0.000001 -0.000001 -0.000007 -0.000128 11 H 0.004154 -0.002610 0.000409 0.000006 0.000081 -0.000036 12 H -0.005679 -0.001960 -0.000041 -0.000019 -0.000046 0.000008 13 H 0.458980 -0.020069 0.001257 0.000008 0.001015 -0.000062 14 H -0.020069 0.474336 -0.003548 0.006752 -0.000051 -0.000109 15 O 0.001257 -0.003548 7.880417 0.239422 0.000663 -0.000055 16 H 0.000008 0.006752 0.239422 0.266081 -0.000188 -0.000219 17 H 0.001015 -0.000051 0.000663 -0.000188 0.452080 -0.038019 18 Cl -0.000062 -0.000109 -0.000055 -0.000219 -0.038019 16.887492 Mulliken charges: 1 1 C -0.332892 2 C 0.536568 3 C -0.374821 4 C -0.284585 5 C -0.287985 6 C -0.278734 7 H 0.209925 8 H 0.201278 9 H 0.180350 10 H 0.191630 11 H 0.193947 12 H 0.202189 13 H 0.257022 14 H 0.227268 15 O -0.432808 16 H 0.505744 17 H 0.286658 18 Cl -0.000755 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046233 2 C 0.536568 3 C 0.109470 4 C 0.111551 5 C 0.083995 6 C 0.132469 15 O 0.072935 18 Cl -0.000755 APT charges: 1 1 C 0.205494 2 C 1.069215 3 C -0.258377 4 C 0.242852 5 C 0.069135 6 C 0.148664 7 H 0.007044 8 H -0.001799 9 H -0.027249 10 H -0.007937 11 H -0.020425 12 H -0.008320 13 H 0.106718 14 H 0.015522 15 O -0.717745 16 H 0.470268 17 H 0.061841 18 Cl -0.354901 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.267334 2 C 1.069215 3 C -0.136136 4 C 0.214107 5 C 0.033949 6 C 0.153909 15 O -0.247477 18 Cl -0.354901 Electronic spatial extent (au): = 1184.8054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2153 Y= 4.5432 Z= 0.7497 Tot= 6.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8030 YY= -34.6422 ZZ= -48.8443 XY= 1.6588 XZ= 0.1215 YZ= -1.6113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7065 YY= 9.4543 ZZ= -4.7478 XY= 1.6588 XZ= 0.1215 YZ= -1.6113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6976 YYY= 45.8333 ZZZ= 2.1123 XYY= 5.9094 XXY= 4.1839 XXZ= -0.0480 XZZ= 1.0446 YZZ= 4.4547 YYZ= -7.7218 XYZ= 1.5628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.7165 YYYY= -320.1581 ZZZZ= -100.7146 XXXY= 3.3098 XXXZ= 9.7570 YYYX= 1.4465 YYYZ= -26.4088 ZZZX= 2.3824 ZZZY= -4.7831 XXYY= -221.4331 XXZZ= -168.6824 YYZZ= -87.7462 XXYZ= 2.9413 YYXZ= -0.5127 ZZXY= 0.1769 N-N= 4.648891820154D+02 E-N=-2.728647737985D+03 KE= 7.654276561582D+02 Exact polarizability: 110.401 -1.759 93.128 4.015 -2.479 71.460 Approx polarizability: 120.093 -4.887 103.067 6.793 -4.405 85.000 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 --- -14.1975 0.0018 0.0029 0.0030 14.5691 31.0464 Low frequencies --- 77.3924 127.1792 237.8347 Diagonal vibrational polarizability: 17.6506651 30.2716441 20.0779939 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 -- 77.3685 127.1097 237.8327 Red. masses -- 4.3195 2.5959 8.0878 Frc consts -- 0.0152 0.0247 0.2695 IR Inten -- 5.5090 3.6300 3.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.02 0.00 -0.09 0.04 -0.20 0.02 2 6 0.00 0.03 -0.01 -0.01 0.02 -0.09 -0.04 -0.18 0.04 3 6 0.05 0.01 -0.20 0.01 0.03 -0.13 -0.06 0.04 -0.05 4 6 -0.01 -0.07 -0.11 0.11 -0.08 0.17 0.04 0.07 0.02 5 6 0.02 -0.03 0.12 -0.03 -0.05 0.06 0.11 0.02 0.01 6 6 0.01 -0.08 0.16 0.02 0.06 -0.16 0.11 -0.13 -0.04 7 1 0.02 -0.04 0.30 -0.06 0.04 -0.33 0.21 -0.19 -0.09 8 1 0.01 -0.25 0.14 0.15 0.19 -0.17 0.13 -0.10 -0.04 9 1 0.04 0.14 0.15 -0.21 -0.08 0.08 0.09 0.04 0.02 10 1 0.01 -0.12 0.23 0.02 -0.06 0.13 0.20 0.06 0.05 11 1 -0.10 -0.22 -0.14 0.40 -0.13 0.15 0.08 0.04 0.02 12 1 0.01 -0.03 -0.21 0.03 -0.13 0.42 0.01 0.13 0.08 13 1 0.12 0.13 -0.19 -0.07 0.26 -0.09 -0.02 0.16 -0.04 14 1 0.04 -0.02 -0.32 0.02 -0.02 -0.28 -0.20 0.06 -0.16 15 8 -0.11 0.12 0.29 -0.07 0.05 0.05 -0.23 -0.33 0.05 16 1 -0.17 0.17 0.34 -0.11 0.06 0.04 -0.39 -0.26 -0.03 17 1 -0.06 0.12 0.00 0.10 -0.03 -0.10 0.01 -0.29 0.00 18 17 0.03 -0.01 -0.11 -0.01 -0.02 0.07 0.03 0.30 -0.01 4 5 6 A A A Frequencies -- 297.6310 306.5830 336.0005 Red. masses -- 3.3007 1.9182 5.3505 Frc consts -- 0.1723 0.1062 0.3559 IR Inten -- 1.2446 3.6469 4.9139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.23 -0.01 -0.04 -0.05 0.12 0.01 -0.12 2 6 0.01 0.00 0.15 0.02 -0.04 0.03 -0.03 0.09 -0.05 3 6 0.05 0.05 -0.07 0.03 -0.02 0.01 -0.10 0.04 0.12 4 6 -0.02 -0.05 -0.03 -0.04 0.01 -0.10 -0.27 -0.05 0.02 5 6 -0.11 -0.00 0.00 -0.01 0.07 0.16 -0.14 -0.09 0.07 6 6 -0.08 0.19 -0.02 0.06 0.04 -0.11 -0.05 -0.10 -0.10 7 1 -0.19 0.14 -0.32 0.01 -0.00 -0.30 -0.19 -0.03 -0.08 8 1 -0.06 0.52 0.01 0.25 0.18 -0.12 0.02 -0.11 -0.11 9 1 -0.15 -0.02 0.00 -0.19 0.35 0.25 -0.25 -0.03 0.10 10 1 -0.18 -0.05 0.00 0.10 -0.08 0.46 0.01 -0.06 0.17 11 1 -0.02 -0.09 -0.03 -0.27 -0.10 -0.12 -0.49 -0.07 0.02 12 1 -0.01 -0.10 -0.03 0.02 0.08 -0.32 -0.20 -0.01 -0.21 13 1 0.21 0.21 -0.07 0.10 -0.10 -0.01 -0.16 -0.05 0.11 14 1 0.00 0.01 -0.28 -0.01 0.00 0.05 0.05 0.00 0.17 15 8 -0.04 -0.12 0.00 0.07 -0.02 0.01 -0.09 0.05 -0.05 16 1 -0.05 -0.17 -0.25 0.10 -0.03 0.03 -0.20 0.15 0.13 17 1 -0.05 -0.08 0.21 -0.01 -0.13 -0.06 0.24 0.02 -0.12 18 17 0.09 -0.03 -0.07 -0.05 -0.00 0.02 0.24 0.02 0.04 7 8 9 A A A Frequencies -- 431.6001 500.9380 522.4456 Red. masses -- 3.0425 2.1161 3.6579 Frc consts -- 0.3339 0.3129 0.5883 IR Inten -- 2.4254 4.5842 32.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.02 0.03 -0.03 0.09 0.11 -0.09 2 6 0.11 -0.04 0.05 0.04 -0.04 -0.08 0.14 0.13 0.02 3 6 0.09 0.20 -0.02 0.05 -0.08 0.02 0.22 0.09 0.14 4 6 -0.05 0.09 0.06 0.12 0.03 -0.05 0.01 -0.06 -0.00 5 6 -0.14 0.08 -0.03 -0.12 0.14 -0.01 0.02 -0.08 0.01 6 6 -0.12 -0.14 -0.04 -0.11 0.03 0.01 0.01 0.03 0.00 7 1 -0.00 -0.13 0.18 0.01 0.03 0.19 -0.07 0.08 0.04 8 1 -0.23 -0.32 -0.04 -0.22 -0.13 0.01 0.06 -0.03 -0.01 9 1 -0.20 0.08 -0.02 -0.24 0.37 0.06 0.06 -0.15 -0.02 10 1 -0.01 0.13 0.03 -0.10 -0.05 0.26 -0.02 -0.04 -0.09 11 1 0.02 0.12 0.06 0.34 0.10 -0.04 -0.22 -0.05 0.00 12 1 -0.05 -0.09 0.10 0.06 -0.12 0.18 0.10 -0.11 -0.26 13 1 0.24 0.51 -0.00 -0.10 -0.41 0.00 0.20 0.01 0.13 14 1 -0.05 0.16 -0.35 0.07 0.01 0.37 0.36 0.04 0.14 15 8 0.13 -0.05 0.03 -0.06 -0.06 0.02 -0.15 -0.12 -0.03 16 1 0.11 -0.02 0.13 -0.15 0.00 0.04 -0.59 0.15 0.07 17 1 0.03 -0.11 -0.07 0.00 0.08 -0.03 0.03 0.13 -0.08 18 17 -0.02 -0.02 -0.00 0.05 -0.01 0.01 -0.10 -0.02 -0.01 10 11 12 A A A Frequencies -- 678.1482 739.4560 764.3636 Red. masses -- 2.6869 2.6022 1.2214 Frc consts -- 0.7280 0.8383 0.4204 IR Inten -- 19.9124 54.1865 142.4157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 0.15 -0.10 0.19 0.02 -0.05 0.05 2 6 -0.09 0.16 0.21 0.10 0.03 -0.15 -0.02 0.01 0.01 3 6 0.01 0.03 0.02 0.02 0.08 -0.04 -0.02 0.03 -0.00 4 6 0.08 -0.06 -0.07 -0.05 0.05 0.00 0.01 -0.01 -0.04 5 6 0.01 -0.03 -0.04 -0.03 -0.03 0.01 -0.00 -0.01 -0.01 6 6 0.04 -0.14 -0.09 -0.02 -0.10 -0.01 -0.01 -0.01 0.03 7 1 0.08 -0.09 0.15 -0.07 -0.19 -0.34 -0.01 -0.07 -0.17 8 1 -0.12 -0.28 -0.08 0.03 0.26 0.02 0.03 0.18 0.04 9 1 -0.20 0.28 0.06 -0.02 -0.02 0.01 0.03 0.05 0.01 10 1 0.18 -0.20 0.33 0.09 0.05 0.02 -0.01 -0.05 0.03 11 1 0.32 0.02 -0.06 0.04 0.02 -0.00 0.17 0.00 -0.04 12 1 -0.01 -0.10 0.22 -0.06 -0.02 0.07 -0.04 -0.01 0.13 13 1 0.21 -0.09 -0.02 -0.31 -0.33 -0.03 0.08 -0.05 -0.03 14 1 0.07 0.01 0.05 0.17 0.16 0.42 -0.01 0.02 0.01 15 8 -0.06 0.09 -0.07 -0.02 0.06 0.04 0.02 0.00 -0.08 16 1 0.03 -0.01 -0.33 0.06 -0.07 -0.35 -0.21 0.34 0.82 17 1 0.01 -0.27 0.03 0.07 0.02 0.21 -0.01 0.06 0.08 18 17 -0.01 0.00 -0.01 -0.05 0.00 -0.02 -0.01 0.00 -0.00 13 14 15 A A A Frequencies -- 829.5733 846.0399 862.9093 Red. masses -- 3.1212 1.7388 2.3906 Frc consts -- 1.2655 0.7333 1.0488 IR Inten -- 30.0355 19.1070 3.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.10 0.04 -0.02 -0.03 0.12 -0.07 -0.11 -0.00 2 6 0.05 0.01 0.02 -0.03 -0.03 -0.10 -0.02 0.05 0.02 3 6 -0.09 -0.13 -0.05 0.06 -0.08 0.07 0.14 -0.10 -0.05 4 6 -0.19 -0.04 0.04 0.05 -0.00 0.07 -0.10 -0.03 0.06 5 6 -0.01 0.07 -0.08 0.03 0.03 -0.06 -0.08 0.19 0.02 6 6 0.12 0.08 -0.02 -0.01 -0.02 -0.05 0.08 -0.02 0.03 7 1 0.17 0.17 0.34 0.15 -0.06 0.05 0.30 -0.16 -0.10 8 1 -0.13 -0.16 -0.01 -0.28 -0.02 -0.02 0.21 0.01 0.01 9 1 -0.19 0.27 -0.00 -0.23 0.16 0.01 0.17 -0.13 -0.09 10 1 0.16 0.01 0.17 0.16 -0.07 0.19 -0.12 0.43 -0.33 11 1 0.13 0.06 0.06 -0.36 0.12 0.09 -0.01 -0.12 0.05 12 1 -0.30 -0.04 0.37 0.18 0.00 -0.35 -0.09 -0.25 0.08 13 1 -0.04 -0.01 -0.05 -0.08 0.40 0.14 0.16 -0.16 -0.05 14 1 0.05 -0.23 -0.21 0.08 -0.20 -0.31 0.34 -0.17 -0.05 15 8 0.04 -0.07 0.02 -0.04 0.05 -0.02 -0.04 0.05 -0.05 16 1 -0.05 0.01 0.12 -0.05 0.10 0.11 -0.09 0.09 -0.04 17 1 0.24 0.08 0.04 0.06 0.09 0.14 -0.08 -0.18 -0.01 18 17 -0.06 -0.00 -0.02 -0.00 0.00 -0.01 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 908.8719 931.4116 977.8880 Red. masses -- 1.8112 2.0250 2.5665 Frc consts -- 0.8815 1.0351 1.4460 IR Inten -- 32.1750 10.2224 21.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 0.01 0.05 -0.08 -0.06 0.20 -0.07 -0.07 2 6 -0.04 -0.00 0.02 -0.02 -0.03 -0.06 -0.05 0.03 0.05 3 6 -0.06 0.06 -0.01 -0.02 0.06 0.14 0.01 -0.17 0.01 4 6 0.10 -0.07 0.01 0.00 -0.09 -0.09 0.06 0.12 -0.01 5 6 -0.07 0.03 0.04 -0.08 0.01 -0.07 0.00 0.01 0.07 6 6 0.01 0.11 -0.01 0.09 0.04 0.12 -0.16 -0.02 0.06 7 1 0.23 0.13 0.35 0.12 -0.05 -0.14 -0.46 0.05 -0.16 8 1 -0.15 -0.23 -0.02 0.27 0.19 0.10 0.10 0.15 0.04 9 1 -0.12 -0.28 -0.02 0.08 0.29 -0.03 0.27 -0.01 0.03 10 1 -0.28 0.03 -0.16 -0.28 -0.23 0.07 -0.18 0.02 -0.10 11 1 -0.22 -0.27 -0.02 0.17 0.22 -0.04 0.04 0.25 0.01 12 1 0.19 0.02 -0.28 -0.03 -0.41 0.10 0.04 0.26 0.01 13 1 -0.13 -0.08 -0.02 -0.01 0.37 0.16 0.20 0.16 0.02 14 1 -0.11 0.13 0.16 -0.11 0.01 -0.16 -0.03 -0.24 -0.30 15 8 0.00 0.02 -0.02 -0.02 0.03 0.02 -0.03 0.04 -0.03 16 1 0.08 0.01 0.13 0.13 -0.10 -0.20 0.03 -0.01 -0.13 17 1 0.19 -0.29 -0.03 0.00 0.09 -0.02 0.28 -0.13 -0.08 18 17 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 1025.5776 1072.8571 1080.9726 Red. masses -- 2.4147 2.3960 1.8528 Frc consts -- 1.4964 1.6249 1.2756 IR Inten -- 47.9042 11.4720 57.4912 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.20 0.07 -0.02 0.03 0.04 -0.00 -0.01 0.04 2 6 -0.04 -0.05 0.00 -0.04 -0.04 -0.02 -0.10 -0.11 -0.08 3 6 -0.05 -0.03 0.05 0.09 -0.04 -0.03 0.11 0.05 0.07 4 6 0.09 -0.03 -0.04 -0.00 0.19 -0.00 -0.08 0.01 -0.04 5 6 -0.10 0.10 0.06 -0.16 -0.14 0.01 0.07 -0.03 0.05 6 6 0.06 -0.17 -0.07 0.16 -0.00 -0.00 -0.02 0.07 -0.04 7 1 -0.07 -0.14 -0.17 0.21 0.00 0.10 -0.22 0.24 0.22 8 1 0.20 0.01 -0.07 0.21 -0.13 -0.02 -0.12 -0.13 -0.05 9 1 0.07 -0.21 -0.04 -0.36 -0.27 0.01 0.11 -0.05 0.04 10 1 -0.03 0.35 -0.23 -0.42 -0.33 0.02 0.23 0.13 -0.02 11 1 -0.00 -0.19 -0.06 0.04 0.27 0.01 0.23 -0.14 -0.07 12 1 0.14 -0.26 -0.13 -0.02 0.32 0.03 -0.13 -0.20 0.19 13 1 0.16 0.08 0.02 0.23 -0.09 -0.05 0.43 -0.07 0.00 14 1 -0.38 0.07 -0.02 0.04 -0.01 0.01 0.03 0.09 0.06 15 8 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.05 0.03 -0.01 16 1 0.11 -0.07 0.08 0.08 -0.03 0.07 0.36 -0.17 0.16 17 1 0.24 0.36 0.08 0.06 0.06 0.04 0.29 -0.06 0.01 18 17 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1109.5453 1125.3733 1206.0097 Red. masses -- 1.2881 1.4826 1.1893 Frc consts -- 0.9343 1.1063 1.0191 IR Inten -- 4.9518 30.9555 74.5584 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 -0.03 -0.04 0.03 0.01 0.05 -0.00 2 6 -0.05 -0.01 0.04 0.08 0.02 -0.06 -0.02 -0.00 0.01 3 6 0.01 0.00 -0.01 -0.06 -0.01 0.10 -0.01 0.05 0.01 4 6 0.00 -0.00 0.05 -0.01 -0.02 -0.07 0.00 -0.06 -0.00 5 6 0.01 0.01 -0.05 0.02 0.01 0.06 0.03 0.05 0.01 6 6 -0.00 0.00 0.06 -0.03 0.02 -0.05 -0.04 -0.03 -0.03 7 1 0.15 -0.13 -0.14 0.30 -0.11 0.02 0.19 -0.15 -0.08 8 1 -0.29 0.30 0.13 -0.15 -0.06 -0.04 0.00 -0.01 -0.03 9 1 -0.33 -0.07 -0.02 -0.02 -0.19 0.02 0.15 0.08 -0.00 10 1 0.19 0.04 0.08 -0.14 0.01 -0.09 -0.34 -0.18 -0.03 11 1 -0.07 -0.25 0.01 0.19 -0.22 -0.10 0.00 -0.02 0.00 12 1 0.02 0.11 -0.05 -0.13 0.42 0.22 -0.06 0.39 0.07 13 1 0.34 -0.16 -0.07 0.39 0.02 0.03 -0.13 0.00 0.02 14 1 -0.06 0.06 0.07 -0.14 -0.08 -0.23 0.51 -0.15 -0.04 15 8 -0.02 0.00 -0.00 0.01 0.02 0.02 -0.03 -0.02 0.00 16 1 0.16 -0.11 -0.05 -0.31 0.15 -0.25 0.41 -0.24 0.19 17 1 -0.18 0.50 0.03 0.00 0.11 0.05 0.05 0.11 0.01 18 17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1249.0116 1270.5681 1291.4308 Red. masses -- 1.3499 1.2488 1.1723 Frc consts -- 1.2407 1.1877 1.1520 IR Inten -- 11.3829 34.7697 16.9706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.01 -0.02 -0.01 -0.04 0.04 -0.03 2 6 0.01 -0.02 -0.03 -0.03 0.01 0.04 -0.01 0.01 0.02 3 6 -0.03 0.03 -0.01 0.04 -0.02 -0.05 0.04 -0.03 0.01 4 6 0.00 -0.04 0.10 -0.04 0.01 0.02 -0.02 0.03 -0.05 5 6 0.00 0.03 -0.10 0.05 -0.02 0.05 0.00 -0.01 -0.00 6 6 -0.01 -0.02 0.06 -0.05 0.02 -0.05 0.00 -0.01 0.06 7 1 -0.07 -0.04 -0.09 0.40 -0.17 -0.03 0.19 -0.15 -0.11 8 1 0.25 0.01 0.02 -0.16 -0.03 -0.04 -0.20 0.25 0.12 9 1 0.06 0.26 -0.05 0.29 0.08 0.04 -0.22 -0.17 -0.00 10 1 -0.09 -0.19 0.11 -0.25 -0.20 0.00 0.14 0.06 0.04 11 1 -0.18 -0.14 0.09 -0.04 0.23 0.06 0.15 -0.26 -0.10 12 1 0.04 0.17 -0.07 -0.00 -0.31 -0.01 -0.05 0.07 0.06 13 1 0.44 -0.26 -0.11 -0.02 0.03 -0.03 -0.35 0.25 0.09 14 1 -0.09 0.07 0.04 -0.22 0.15 0.19 -0.01 0.02 0.08 15 8 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.12 0.07 -0.07 -0.12 0.06 -0.08 0.01 -0.01 0.01 17 1 0.53 -0.26 -0.07 0.36 0.38 0.04 0.53 -0.29 -0.12 18 17 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1323.6835 1329.4241 1351.4369 Red. masses -- 1.2845 1.1810 1.2935 Frc consts -- 1.3261 1.2298 1.3919 IR Inten -- 55.9638 115.7226 23.5639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.01 0.01 0.06 -0.02 0.00 -0.01 0.01 2 6 -0.04 0.02 0.02 0.05 -0.01 -0.02 0.04 0.03 0.01 3 6 -0.07 0.04 0.00 -0.06 0.02 -0.00 0.03 -0.03 -0.01 4 6 0.04 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.05 -0.01 5 6 -0.04 -0.02 0.01 -0.01 -0.02 0.05 -0.05 -0.05 -0.02 6 6 0.02 0.02 0.01 -0.01 0.00 0.02 -0.09 0.06 0.02 7 1 -0.11 0.09 0.05 0.30 -0.16 -0.05 0.35 -0.14 -0.02 8 1 0.10 -0.06 -0.01 -0.29 0.20 0.08 0.50 -0.24 -0.09 9 1 -0.10 -0.12 0.00 0.02 -0.14 0.02 0.02 0.08 -0.00 10 1 0.28 0.21 -0.00 0.14 0.09 0.03 0.42 0.26 0.01 11 1 -0.01 0.24 0.01 -0.10 0.53 0.09 -0.00 0.14 0.02 12 1 0.06 -0.06 -0.05 0.04 -0.20 -0.02 -0.02 0.27 0.02 13 1 -0.00 -0.14 -0.03 0.25 -0.24 -0.08 -0.01 0.13 0.02 14 1 0.49 -0.20 -0.14 0.04 -0.06 -0.16 -0.23 0.10 0.10 15 8 0.04 -0.03 0.02 -0.03 0.01 -0.01 -0.03 0.00 -0.01 16 1 -0.12 0.04 -0.10 0.14 -0.07 0.07 0.21 -0.11 0.11 17 1 0.47 0.39 0.04 -0.04 -0.39 -0.09 0.02 0.08 0.03 18 17 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1380.6123 1404.5537 1451.0669 Red. masses -- 1.3906 1.4093 2.2180 Frc consts -- 1.5617 1.6381 2.7516 IR Inten -- 9.1288 7.5243 90.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.09 -0.08 0.00 2 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.21 0.12 0.01 3 6 0.05 -0.00 -0.02 -0.03 0.00 0.02 -0.10 -0.07 -0.01 4 6 0.01 -0.10 -0.00 0.03 0.09 0.03 0.02 0.07 0.01 5 6 -0.08 -0.00 0.02 -0.11 -0.10 -0.00 0.01 0.00 -0.00 6 6 0.10 -0.02 -0.02 0.02 0.02 -0.02 0.06 0.01 0.00 7 1 -0.25 0.16 0.06 0.22 -0.06 -0.01 -0.26 0.11 -0.10 8 1 -0.43 0.18 0.08 -0.21 0.03 0.01 -0.18 -0.14 0.01 9 1 0.31 0.18 -0.00 0.58 0.41 0.01 -0.01 0.00 -0.00 10 1 0.06 0.15 -0.05 0.19 0.10 0.01 -0.12 -0.09 0.01 11 1 -0.09 0.30 0.07 0.02 -0.47 -0.07 -0.17 -0.19 -0.03 12 1 -0.07 0.51 0.10 0.08 -0.08 -0.06 0.01 -0.29 0.09 13 1 -0.05 0.10 0.01 0.02 -0.04 0.01 0.19 0.18 -0.02 14 1 -0.18 0.14 0.17 0.18 -0.12 -0.12 -0.10 -0.03 0.11 15 8 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.09 -0.00 -0.02 16 1 -0.03 0.02 -0.01 -0.01 -0.00 -0.01 0.50 -0.27 0.26 17 1 0.12 0.08 -0.00 -0.07 -0.05 -0.01 0.25 0.18 0.03 18 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1496.3147 1514.4627 1515.1091 Red. masses -- 1.1348 1.1041 1.1004 Frc consts -- 1.4969 1.4921 1.4883 IR Inten -- 45.6922 28.6013 8.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 2 6 -0.04 0.01 -0.04 0.03 0.01 0.00 -0.03 -0.01 -0.01 3 6 -0.06 -0.03 -0.04 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 4 6 0.00 -0.01 -0.00 -0.02 0.00 0.02 0.04 0.01 -0.03 5 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 -0.03 0.05 -0.02 6 6 -0.00 -0.00 0.00 -0.02 -0.04 -0.04 -0.00 0.02 0.01 7 1 0.03 -0.02 0.00 0.08 0.11 0.52 -0.02 -0.03 -0.16 8 1 -0.00 0.02 0.00 0.22 0.50 -0.01 -0.03 -0.18 -0.01 9 1 -0.09 0.11 0.05 0.24 -0.28 -0.12 0.28 -0.42 -0.16 10 1 -0.02 0.08 -0.14 0.09 -0.16 0.32 0.15 -0.19 0.43 11 1 0.05 0.06 0.01 0.23 -0.02 0.00 -0.43 -0.05 -0.02 12 1 0.03 -0.02 -0.07 0.05 0.02 -0.22 -0.11 -0.04 0.40 13 1 0.39 0.54 -0.02 0.05 0.07 -0.00 0.04 0.12 0.00 14 1 0.33 0.02 0.58 0.02 -0.00 0.06 0.08 0.01 0.12 15 8 0.03 -0.02 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.01 16 1 -0.08 0.03 -0.04 0.04 -0.02 0.02 -0.06 0.03 -0.03 17 1 -0.10 -0.12 -0.01 -0.01 0.04 0.00 -0.07 -0.02 0.00 18 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1526.7298 1607.6232 3064.2295 Red. masses -- 1.1006 5.2678 1.0629 Frc consts -- 1.5115 8.0214 5.8800 IR Inten -- 6.1681 216.8988 9.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.23 0.41 -0.23 -0.00 0.00 -0.00 3 6 -0.01 -0.00 0.00 0.07 -0.02 0.04 -0.02 -0.02 -0.06 4 6 -0.05 -0.02 0.03 0.02 -0.03 0.00 0.00 -0.00 0.01 5 6 -0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 6 6 0.02 0.03 0.03 0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.05 -0.38 -0.06 0.05 0.15 -0.00 -0.00 0.00 8 1 -0.19 -0.38 0.00 -0.02 0.18 0.02 -0.00 0.00 -0.01 9 1 0.16 -0.22 -0.08 -0.02 0.03 0.01 0.01 -0.01 0.04 10 1 0.06 -0.09 0.23 -0.04 0.01 -0.04 -0.00 0.00 0.00 11 1 0.51 0.07 0.02 -0.14 0.09 0.03 -0.00 0.02 -0.13 12 1 0.11 0.09 -0.47 -0.02 0.06 0.11 -0.01 -0.00 0.00 13 1 0.03 0.01 -0.00 0.13 -0.19 -0.01 0.12 -0.11 0.89 14 1 -0.03 0.01 0.02 -0.42 0.10 -0.21 0.13 0.36 -0.12 15 8 0.01 -0.01 0.01 0.12 -0.21 0.11 0.00 -0.00 -0.00 16 1 0.03 -0.02 0.02 0.29 -0.28 0.21 -0.00 0.00 0.00 17 1 -0.02 -0.02 0.00 -0.03 -0.19 -0.02 -0.00 0.01 -0.04 18 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 3065.4563 3085.4535 3088.0921 Red. masses -- 1.0644 1.0639 1.0641 Frc consts -- 5.8934 5.9672 5.9790 IR Inten -- 23.9748 20.9308 7.3604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 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 -0.01 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.01 0.04 0.01 -0.05 -0.01 -0.00 0.01 5 6 -0.03 0.04 -0.05 -0.01 0.01 0.01 -0.01 0.01 0.01 6 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.03 -0.05 7 1 0.00 0.02 -0.00 0.03 0.06 -0.02 0.18 0.40 -0.14 8 1 -0.01 0.01 -0.10 0.02 -0.02 0.13 0.10 -0.09 0.79 9 1 0.11 -0.18 0.83 -0.01 0.01 -0.03 -0.00 0.01 -0.03 10 1 0.23 -0.33 -0.27 0.13 -0.18 -0.14 0.08 -0.13 -0.10 11 1 -0.00 0.02 -0.11 0.03 -0.13 0.79 -0.01 0.03 -0.18 12 1 -0.02 0.00 -0.00 -0.46 -0.03 -0.16 0.11 0.01 0.04 13 1 -0.01 0.01 -0.04 0.01 -0.01 0.06 -0.00 0.00 -0.01 14 1 -0.01 -0.03 0.01 0.04 0.11 -0.04 -0.01 -0.02 0.01 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.00 0.01 -0.00 0.01 -0.07 -0.01 0.04 -0.23 18 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3103.4650 3114.2534 3134.5658 Red. masses -- 1.0810 1.0980 1.1004 Frc consts -- 6.1346 6.2744 6.3700 IR Inten -- 25.9545 20.9940 9.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.05 4 6 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.00 -0.02 5 6 -0.00 0.00 0.01 0.03 -0.04 -0.07 0.00 0.00 -0.00 6 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 7 1 0.09 0.20 -0.06 0.08 0.18 -0.06 0.00 0.01 -0.00 8 1 0.02 -0.02 0.14 0.02 -0.02 0.15 -0.00 0.00 -0.01 9 1 -0.00 0.01 -0.04 0.07 -0.11 0.44 0.01 -0.01 0.04 10 1 0.04 -0.06 -0.05 -0.39 0.56 0.43 -0.01 0.01 0.01 11 1 -0.00 -0.00 0.00 0.00 -0.02 0.12 0.00 -0.02 0.11 12 1 0.00 0.00 0.00 -0.20 -0.02 -0.07 0.34 0.03 0.11 13 1 0.00 -0.01 0.03 -0.00 0.00 -0.02 -0.05 0.03 -0.34 14 1 0.01 0.04 -0.01 0.01 0.02 -0.01 0.28 0.78 -0.22 15 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 17 1 0.05 -0.16 0.94 -0.00 -0.00 0.03 -0.00 0.00 -0.02 18 17 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3141.5870 3148.8838 3588.0622 Red. masses -- 1.1058 1.1053 1.0668 Frc consts -- 6.4301 6.4574 8.0920 IR Inten -- 10.0684 7.7089 282.2724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 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 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.06 0.00 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 6 6 -0.00 -0.01 0.00 -0.02 -0.07 0.06 0.00 -0.00 -0.00 7 1 0.03 0.06 -0.02 0.33 0.73 -0.23 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.02 -0.07 0.05 -0.51 -0.00 0.00 0.00 9 1 0.01 -0.03 0.11 -0.02 0.02 -0.10 0.00 0.00 -0.00 10 1 -0.03 0.04 0.03 0.02 -0.03 -0.02 -0.00 -0.00 -0.00 11 1 0.00 -0.09 0.50 0.00 0.01 -0.04 0.00 0.00 0.00 12 1 0.72 0.06 0.23 -0.04 -0.00 -0.01 -0.00 0.00 0.00 13 1 0.03 -0.02 0.20 -0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.10 -0.28 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.01 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.49 0.85 -0.18 17 1 -0.00 0.00 -0.00 -0.00 0.02 -0.12 0.00 -0.00 0.00 18 17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 8 and mass 15.99491 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 17 and mass 34.96885 Molecular mass: 133.04202 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 665.771311 1342.305021 1868.284792 X 0.999919 -0.012745 -0.000326 Y 0.012746 0.999911 0.003976 Z 0.000275 -0.003980 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13010 0.06453 0.04636 Rotational constants (GHZ): 2.71075 1.34451 0.96599 Zero-point vibrational energy 408181.3 (Joules/Mol) 97.55767 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.32 182.88 342.19 428.22 441.10 (Kelvin) 483.43 620.98 720.74 751.68 975.70 1063.91 1099.75 1193.57 1217.26 1241.53 1307.66 1340.09 1406.96 1475.58 1543.60 1555.28 1596.39 1619.16 1735.18 1797.05 1828.06 1858.08 1904.49 1912.74 1944.42 1986.39 2020.84 2087.76 2152.86 2178.97 2179.90 2196.62 2313.01 4408.74 4410.51 4439.28 4443.08 4465.19 4480.72 4509.94 4520.04 4530.54 5162.42 Zero-point correction= 0.155468 (Hartree/Particle) Thermal correction to Energy= 0.163100 Thermal correction to Enthalpy= 0.164044 Thermal correction to Gibbs Free Energy= 0.122825 Sum of electronic and zero-point Energies= -769.737638 Sum of electronic and thermal Energies= -769.730006 Sum of electronic and thermal Enthalpies= -769.729062 Sum of electronic and thermal Free Energies= -769.770280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.347 29.062 86.751 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.569 Rotational 0.889 2.981 28.903 Vibrational 100.569 23.100 17.279 Vibration 1 0.599 1.964 3.957 Vibration 2 0.611 1.926 2.989 Vibration 3 0.656 1.783 1.819 Vibration 4 0.691 1.678 1.430 Vibration 5 0.697 1.661 1.381 Vibration 6 0.717 1.604 1.231 Vibration 7 0.793 1.401 0.853 Vibration 8 0.856 1.248 0.656 Vibration 9 0.877 1.200 0.604 Q Log10(Q) Ln(Q) Total Bot 0.319356D-56 -56.495725 -130.086213 Total V=0 0.103406D+16 15.014547 34.572273 Vib (Bot) 0.114468D-69 -69.941317 -161.045834 Vib (Bot) 1 0.266292D+01 0.425358 0.979423 Vib (Bot) 2 0.160500D+01 0.205475 0.473124 Vib (Bot) 3 0.825258D+00 -0.083410 -0.192059 Vib (Bot) 4 0.639817D+00 -0.193944 -0.446574 Vib (Bot) 5 0.617993D+00 -0.209017 -0.481279 Vib (Bot) 6 0.554024D+00 -0.256472 -0.590548 Vib (Bot) 7 0.403199D+00 -0.394480 -0.908325 Vib (Bot) 8 0.327817D+00 -0.484369 -1.115300 Vib (Bot) 9 0.308264D+00 -0.511077 -1.176798 Vib (V=0) 0.370642D+02 1.568955 3.612653 Vib (V=0) 1 0.320945D+01 0.506431 1.166101 Vib (V=0) 2 0.218108D+01 0.338671 0.779820 Vib (V=0) 3 0.146491D+01 0.165811 0.381794 Vib (V=0) 4 0.131201D+01 0.117938 0.271563 Vib (V=0) 5 0.129493D+01 0.112247 0.258457 Vib (V=0) 6 0.124629D+01 0.095618 0.220168 Vib (V=0) 7 0.114232D+01 0.057786 0.133058 Vib (V=0) 8 0.109788D+01 0.040556 0.093384 Vib (V=0) 9 0.108739D+01 0.036385 0.083780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.603166D+08 7.780437 17.915119 Rotational 0.462546D+06 5.665155 13.044502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047302 0.000024358 -0.000029048 2 6 -0.000027110 -0.000006128 0.000057932 3 6 -0.000046469 -0.000047137 0.000007721 4 6 0.000006152 0.000048243 -0.000030032 5 6 -0.000003698 -0.000002413 0.000016812 6 6 -0.000027397 -0.000031745 0.000002115 7 1 0.000018580 -0.000009418 -0.000001828 8 1 -0.000003133 -0.000008512 -0.000009100 9 1 0.000008903 0.000014286 0.000014139 10 1 -0.000007186 0.000016044 0.000005125 11 1 -0.000022495 0.000011470 -0.000000476 12 1 -0.000017012 0.000020042 0.000013651 13 1 0.000010201 0.000022093 0.000005452 14 1 -0.000009123 0.000013533 -0.000002187 15 8 0.000032391 -0.000013239 -0.000026816 16 1 0.000002035 -0.000009655 -0.000008401 17 1 0.000019546 -0.000016998 0.000000102 18 17 0.000018512 -0.000024823 -0.000015161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057932 RMS 0.000021678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046146 RMS 0.000009528 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 --- 0.00251 0.00337 0.00516 0.01532 0.01882 Eigenvalues --- 0.02652 0.03342 0.03715 0.03969 0.04041 Eigenvalues --- 0.04075 0.04585 0.04923 0.05175 0.05759 Eigenvalues --- 0.05850 0.06555 0.06956 0.07201 0.07567 Eigenvalues --- 0.07864 0.08451 0.09459 0.10402 0.13309 Eigenvalues --- 0.16225 0.17439 0.17994 0.20374 0.21248 Eigenvalues --- 0.22454 0.24042 0.25264 0.26194 0.27235 Eigenvalues --- 0.31054 0.33186 0.33480 0.33904 0.33983 Eigenvalues --- 0.34130 0.34348 0.34673 0.34814 0.34951 Eigenvalues --- 0.35191 0.46365 0.65612 Angle between quadratic step and forces= 76.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056048 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81671 0.00003 0.00000 0.00013 0.00013 2.81683 R2 2.94489 -0.00003 0.00000 -0.00015 -0.00015 2.94474 R3 2.07096 0.00001 0.00000 0.00001 0.00001 2.07097 R4 3.39667 -0.00000 0.00000 0.00004 0.00004 3.39670 R5 2.79331 -0.00003 0.00000 -0.00019 -0.00019 2.79312 R6 2.40613 -0.00005 0.00000 -0.00006 -0.00006 2.40607 R7 2.95369 0.00003 0.00000 0.00030 0.00030 2.95399 R8 2.07623 -0.00001 0.00000 -0.00008 -0.00008 2.07616 R9 2.06645 -0.00000 0.00000 -0.00002 -0.00002 2.06643 R10 2.89094 -0.00002 0.00000 -0.00009 -0.00009 2.89084 R11 2.06956 0.00000 0.00000 0.00000 0.00000 2.06956 R12 2.06533 -0.00000 0.00000 -0.00001 -0.00001 2.06532 R13 2.89907 -0.00001 0.00000 0.00001 0.00001 2.89908 R14 2.07233 -0.00000 0.00000 -0.00001 -0.00001 2.07232 R15 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R16 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R17 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 R18 1.85853 0.00000 0.00000 0.00001 0.00001 1.85854 A1 1.89923 0.00001 0.00000 0.00008 0.00008 1.89932 A2 1.86404 -0.00001 0.00000 -0.00000 -0.00000 1.86404 A3 1.98088 0.00000 0.00000 -0.00005 -0.00005 1.98083 A4 1.90095 0.00000 0.00000 0.00011 0.00011 1.90106 A5 1.95221 -0.00001 0.00000 -0.00011 -0.00011 1.95209 A6 1.86281 0.00000 0.00000 -0.00002 -0.00002 1.86279 A7 2.06374 -0.00001 0.00000 -0.00009 -0.00009 2.06364 A8 2.05938 0.00002 0.00000 0.00011 0.00011 2.05948 A9 2.15858 -0.00001 0.00000 -0.00003 -0.00003 2.15855 A10 1.90955 -0.00001 0.00000 -0.00045 -0.00045 1.90910 A11 1.87071 0.00001 0.00000 0.00035 0.00035 1.87106 A12 1.94071 -0.00000 0.00000 0.00009 0.00009 1.94079 A13 1.89476 -0.00001 0.00000 -0.00016 -0.00016 1.89460 A14 1.95534 0.00000 0.00000 -0.00003 -0.00003 1.95531 A15 1.89017 0.00000 0.00000 0.00022 0.00022 1.89039 A16 1.93919 0.00000 0.00000 -0.00016 -0.00016 1.93904 A17 1.89846 -0.00000 0.00000 0.00004 0.00004 1.89851 A18 1.86886 -0.00000 0.00000 -0.00013 -0.00013 1.86873 A19 1.93111 0.00000 0.00000 0.00010 0.00010 1.93122 A20 1.94669 -0.00000 0.00000 0.00010 0.00010 1.94680 A21 1.87703 0.00000 0.00000 0.00004 0.00004 1.87707 A22 1.94807 0.00000 0.00000 -0.00001 -0.00001 1.94806 A23 1.92285 -0.00000 0.00000 -0.00002 -0.00002 1.92283 A24 1.91092 0.00000 0.00000 0.00002 0.00002 1.91093 A25 1.92147 0.00000 0.00000 0.00005 0.00005 1.92152 A26 1.89238 -0.00000 0.00000 -0.00005 -0.00005 1.89232 A27 1.86604 0.00000 0.00000 0.00002 0.00002 1.86607 A28 1.93828 0.00000 0.00000 0.00011 0.00011 1.93839 A29 1.86678 0.00000 0.00000 0.00006 0.00006 1.86684 A30 1.89260 0.00000 0.00000 -0.00001 -0.00001 1.89259 A31 1.94720 -0.00000 0.00000 -0.00008 -0.00008 1.94712 A32 1.93342 -0.00000 0.00000 -0.00009 -0.00009 1.93333 A33 1.88295 0.00000 0.00000 0.00002 0.00002 1.88297 A34 1.98055 -0.00002 0.00000 -0.00014 -0.00014 1.98041 D1 -0.94596 -0.00000 0.00000 -0.00023 -0.00023 -0.94618 D2 2.13914 -0.00001 0.00000 -0.00061 -0.00061 2.13853 D3 1.10358 0.00000 0.00000 -0.00006 -0.00006 1.10352 D4 -2.09451 -0.00000 0.00000 -0.00044 -0.00044 -2.09495 D5 -3.13174 0.00000 0.00000 -0.00011 -0.00011 -3.13185 D6 -0.04664 -0.00000 0.00000 -0.00050 -0.00050 -0.04714 D7 0.92105 -0.00000 0.00000 -0.00052 -0.00052 0.92054 D8 3.04948 -0.00000 0.00000 -0.00052 -0.00052 3.04897 D9 -1.20719 -0.00000 0.00000 -0.00047 -0.00047 -1.20766 D10 -1.10489 -0.00000 0.00000 -0.00062 -0.00062 -1.10552 D11 1.02354 -0.00001 0.00000 -0.00062 -0.00062 1.02291 D12 3.05005 -0.00000 0.00000 -0.00058 -0.00058 3.04948 D13 3.12350 0.00000 0.00000 -0.00059 -0.00059 3.12291 D14 -1.03125 -0.00000 0.00000 -0.00059 -0.00059 -1.03185 D15 0.99526 0.00000 0.00000 -0.00055 -0.00055 0.99472 D16 0.93719 -0.00000 0.00000 0.00087 0.00087 0.93806 D17 -1.11412 0.00000 0.00000 0.00110 0.00110 -1.11302 D18 3.10626 -0.00001 0.00000 0.00057 0.00057 3.10683 D19 -2.14445 -0.00000 0.00000 0.00127 0.00127 -2.14319 D20 2.08742 0.00001 0.00000 0.00150 0.00150 2.08892 D21 0.02461 -0.00000 0.00000 0.00098 0.00098 0.02559 D22 -3.11209 0.00000 0.00000 0.00008 0.00008 -3.11201 D23 -0.03031 -0.00000 0.00000 -0.00033 -0.00033 -0.03063 D24 -0.90396 -0.00001 0.00000 -0.00099 -0.00099 -0.90495 D25 1.22589 -0.00001 0.00000 -0.00094 -0.00094 1.22495 D26 -3.03365 -0.00001 0.00000 -0.00094 -0.00094 -3.03459 D27 1.13219 -0.00001 0.00000 -0.00091 -0.00091 1.13128 D28 -3.02114 -0.00000 0.00000 -0.00085 -0.00085 -3.02200 D29 -0.99750 -0.00000 0.00000 -0.00086 -0.00086 -0.99835 D30 -3.06444 -0.00000 0.00000 -0.00076 -0.00076 -3.06520 D31 -0.93459 0.00000 0.00000 -0.00070 -0.00071 -0.93530 D32 1.08905 -0.00000 0.00000 -0.00071 -0.00071 1.08834 D33 0.97048 0.00000 0.00000 0.00043 0.00043 0.97090 D34 -1.16985 0.00000 0.00000 0.00038 0.00038 -1.16946 D35 3.06587 0.00000 0.00000 0.00036 0.00036 3.06623 D36 -1.14027 0.00000 0.00000 0.00041 0.00041 -1.13986 D37 3.00259 -0.00000 0.00000 0.00036 0.00036 3.00296 D38 0.95512 -0.00000 0.00000 0.00034 0.00034 0.95546 D39 3.05424 -0.00000 0.00000 0.00022 0.00022 3.05446 D40 0.91392 -0.00000 0.00000 0.00018 0.00018 0.91410 D41 -1.13355 -0.00000 0.00000 0.00016 0.00016 -1.13340 D42 -0.98432 0.00000 0.00000 0.00036 0.00036 -0.98396 D43 -3.06519 -0.00000 0.00000 0.00027 0.00027 -3.06492 D44 1.11995 0.00000 0.00000 0.00036 0.00036 1.12031 D45 1.15679 0.00000 0.00000 0.00036 0.00036 1.15715 D46 -0.92408 -0.00000 0.00000 0.00027 0.00027 -0.92381 D47 -3.02212 0.00000 0.00000 0.00036 0.00036 -3.02176 D48 -3.09058 0.00000 0.00000 0.00038 0.00038 -3.09020 D49 1.11173 -0.00000 0.00000 0.00029 0.00029 1.11203 D50 -0.98631 0.00000 0.00000 0.00039 0.00039 -0.98592 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-5.060952D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5583 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,18) 1.7975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4781 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2732 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5632 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5298 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0952 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0951 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,16) 0.9835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.8229 -DE/DX = 0.0 ! ! A2 A(2,1,17) 106.8015 -DE/DX = 0.0 ! ! A3 A(2,1,18) 113.4934 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.9224 -DE/DX = 0.0 ! ! A5 A(6,1,18) 111.8468 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.73 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2379 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.9997 -DE/DX = 0.0 ! ! A9 A(3,2,15) 123.6757 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3833 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.204 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.1993 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.5526 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.0312 -DE/DX = 0.0 ! ! A15 A(13,3,14) 108.3113 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0985 -DE/DX = 0.0 ! ! A17 A(3,4,11) 108.7764 -DE/DX = 0.0 ! ! A18 A(3,4,12) 107.0701 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.6506 -DE/DX = 0.0 ! ! A20 A(5,4,12) 111.5432 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.5483 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6155 -DE/DX = 0.0 ! ! A23 A(4,5,9) 110.1702 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.4885 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.0952 -DE/DX = 0.0 ! ! A26 A(6,5,10) 108.4221 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.9177 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.0614 -DE/DX = 0.0 ! ! A29 A(1,6,7) 106.9622 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.4373 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.5618 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.7717 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.8861 -DE/DX = 0.0 ! ! A34 A(2,15,16) 113.469 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.2124 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 122.5288 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 63.2273 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) -120.0316 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -179.4421 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -2.7009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.7428 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.6929 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.1936 -DE/DX = 0.0 ! ! D10 D(17,1,6,5) -63.3415 -DE/DX = 0.0 ! ! D11 D(17,1,6,7) 58.6086 -DE/DX = 0.0 ! ! D12 D(17,1,6,8) 174.7222 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 178.9294 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -59.1206 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 56.993 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 53.7466 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -63.7714 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 178.0084 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -122.7955 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 119.6865 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) 1.4662 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) -178.3049 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -1.7551 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -51.8498 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 70.1847 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) -173.8691 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) 64.8178 -DE/DX = 0.0 ! ! D28 D(13,3,4,11) -173.1477 -DE/DX = 0.0 ! ! D29 D(13,3,4,12) -57.2015 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -175.6232 -DE/DX = 0.0 ! ! D31 D(14,3,4,11) -53.5887 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 62.3575 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 55.6287 -DE/DX = 0.0 ! ! D34 D(3,4,5,9) -67.0053 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 175.6819 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -65.3093 -DE/DX = 0.0 ! ! D37 D(11,4,5,9) 172.0568 -DE/DX = 0.0 ! ! D38 D(11,4,5,10) 54.7439 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 175.0079 -DE/DX = 0.0 ! ! D40 D(12,4,5,9) 52.3739 -DE/DX = 0.0 ! ! D41 D(12,4,5,10) -64.939 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -56.3769 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.6071 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 64.1892 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 66.2999 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -52.9303 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -173.134 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -177.0553 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 63.7145 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -56.4892 -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 0.273717D+01 0.695720D+01 0.232067D+02 x 0.122060D+01 0.310245D+01 0.103486D+02 y -0.385879D+00 -0.980806D+00 -0.327162D+01 z 0.241937D+01 0.614943D+01 0.205123D+02 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 0.916628D+02 0.135830D+02 0.151132D+02 aniso 0.349030D+02 0.517209D+01 0.575473D+01 xx 0.107980D+03 0.160010D+02 0.178035D+02 yx 0.668669D+01 0.990866D+00 0.110249D+01 yy 0.724843D+02 0.107411D+02 0.119510D+02 zx 0.595365D+01 0.882240D+00 0.981624D+00 zy -0.218834D+01 -0.324279D+00 -0.360809D+00 zz 0.945242D+02 0.140070D+02 0.155849D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03351374 0.01541236 -0.00779049 6 -1.32992140 0.39388632 2.46403469 6 0.24454232 0.64484802 4.75764524 6 2.23915655 2.78479401 4.34965879 6 3.70675780 2.38512739 1.89122042 6 1.93093145 2.17566323 -0.39070593 1 2.96864578 1.74586648 -2.12292354 1 0.90490205 3.94838911 -0.68767787 1 4.88818455 0.68837679 2.03201286 1 4.98366730 3.98399910 1.58173200 1 1.26327002 4.60969778 4.32844804 1 3.49168121 2.76756195 5.99175525 1 1.24848000 -1.15458168 5.01241924 1 -0.92089023 0.98014630 6.43082846 8 -3.72710153 0.60123291 2.46197940 1 -4.44622207 0.89608873 4.15019632 1 0.97083963 -1.79163398 0.11350449 17 -2.17225000 -0.22899839 -2.63522624 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.273717D+01 0.695720D+01 0.232067D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.273717D+01 0.695720D+01 0.232067D+02 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 0.916628D+02 0.135830D+02 0.151132D+02 aniso 0.349030D+02 0.517209D+01 0.575473D+01 xx 0.100980D+03 0.149636D+02 0.166493D+02 yx 0.721653D+01 0.106938D+01 0.118985D+01 yy 0.728490D+02 0.107951D+02 0.120112D+02 zx 0.804793D+01 0.119258D+01 0.132692D+01 zy 0.487300D+01 0.722104D+00 0.803449D+00 zz 0.101160D+03 0.149904D+02 0.166790D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H10Cl1O1(1+)\BESSELMAN\19- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C6H11O(+1) S-protonated 2-chlorocyclohexanone in water\\1, 1\C,-0.0174289196,0.0080592005,0.0054143779\C,-0.0410653042,-0.0010695 713,1.4957358513\C,1.2498311971,-0.0129716659,2.2157260523\C,2.1354342 448,1.1731515024,1.7138554981\C,2.2428846331,1.1732083145,0.1878166828 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THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 20 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.1 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 05:54:22 2021.