Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513488/Gau-9945.inp" -scrdir="/scratch/webmo-13362/513488/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9946. 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 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #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; ------------------------------------ C6H13O(+1) protonated pinacolone syn ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 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 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 H 15 B16 14 A15 1 D14 0 H 15 B17 14 A16 1 D15 0 O 14 B18 1 A17 2 D16 0 H 19 B19 14 A18 1 D17 0 Variables: B1 1.55758 B2 1.09399 B3 1.09371 B4 1.09286 B5 1.55758 B6 1.09399 B7 1.09286 B8 1.09371 B9 1.53906 B10 1.09379 B11 1.09338 B12 1.09379 B13 1.49897 B14 1.48099 B15 1.09179 B16 1.09574 B17 1.09574 B18 1.28033 B19 0.98261 A1 111.56435 A2 107.47909 A3 112.21545 A4 109.17091 A5 111.56435 A6 112.21545 A7 107.47909 A8 110.04279 A9 111.67316 A10 108.53844 A11 111.67316 A12 107.95079 A13 124.08068 A14 112.31357 A15 109.52521 A16 109.52521 A17 115.90051 A18 113.6227 D1 118.50541 D2 -122.80448 D3 176.50153 D4 -176.50153 D5 -53.69705 D6 64.99307 D7 -62.62992 D8 -179.36843 D9 -60.17176 D10 59.02491 D11 59.39633 D12 58.94613 D13 180. D14 -58.24579 D15 58.24579 D16 -121.05387 D17 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 estimate D2E/DX2 ! ! R2 R(1,6) 1.5576 estimate D2E/DX2 ! ! R3 R(1,10) 1.5391 estimate D2E/DX2 ! ! R4 R(1,14) 1.499 estimate D2E/DX2 ! ! R5 R(2,3) 1.094 estimate D2E/DX2 ! ! R6 R(2,4) 1.0937 estimate D2E/DX2 ! ! R7 R(2,5) 1.0929 estimate D2E/DX2 ! ! R8 R(6,7) 1.094 estimate D2E/DX2 ! ! R9 R(6,8) 1.0929 estimate D2E/DX2 ! ! R10 R(6,9) 1.0937 estimate D2E/DX2 ! ! R11 R(10,11) 1.0938 estimate D2E/DX2 ! ! R12 R(10,12) 1.0934 estimate D2E/DX2 ! ! R13 R(10,13) 1.0938 estimate D2E/DX2 ! ! R14 R(14,15) 1.481 estimate D2E/DX2 ! ! R15 R(14,19) 1.2803 estimate D2E/DX2 ! ! R16 R(15,16) 1.0918 estimate D2E/DX2 ! ! R17 R(15,17) 1.0957 estimate D2E/DX2 ! ! R18 R(15,18) 1.0957 estimate D2E/DX2 ! ! R19 R(19,20) 0.9826 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.1709 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.0428 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.9508 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.0428 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.9508 estimate D2E/DX2 ! ! A6 A(10,1,14) 111.6116 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5643 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.4791 estimate D2E/DX2 ! ! A9 A(1,2,5) 112.2154 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.237 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.1162 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.0805 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.5643 estimate D2E/DX2 ! ! A14 A(1,6,8) 112.2154 estimate D2E/DX2 ! ! A15 A(1,6,9) 107.4791 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.1162 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.237 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.0805 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.6732 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.5384 estimate D2E/DX2 ! ! A21 A(1,10,13) 111.6732 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.2028 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.4341 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.2028 estimate D2E/DX2 ! ! A25 A(1,14,15) 124.0807 estimate D2E/DX2 ! ! A26 A(1,14,19) 115.9005 estimate D2E/DX2 ! ! A27 A(15,14,19) 120.0188 estimate D2E/DX2 ! ! A28 A(14,15,16) 112.3136 estimate D2E/DX2 ! ! A29 A(14,15,17) 109.5252 estimate D2E/DX2 ! ! A30 A(14,15,18) 109.5252 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.3887 estimate D2E/DX2 ! ! A32 A(16,15,18) 109.3887 estimate D2E/DX2 ! ! A33 A(17,15,18) 106.531 estimate D2E/DX2 ! ! A34 A(14,19,20) 113.6227 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.5015 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -64.9931 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 53.697 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -62.6299 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 55.8755 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 174.5656 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.3963 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 177.9017 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -63.4082 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -176.5015 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -53.697 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 64.9931 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 62.6299 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -174.5656 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -55.8755 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -59.3963 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 63.4082 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -177.9017 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.3684 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.1718 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.0249 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -59.0249 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 60.1718 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 179.3684 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.8033 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 180.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -60.8033 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 58.9461 estimate D2E/DX2 ! ! D29 D(2,1,14,19) -121.0539 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -58.9461 estimate D2E/DX2 ! ! D31 D(6,1,14,19) 121.0539 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D33 D(10,1,14,19) 0.0 estimate D2E/DX2 ! ! D34 D(1,14,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(1,14,15,17) -58.2458 estimate D2E/DX2 ! ! D36 D(1,14,15,18) 58.2458 estimate D2E/DX2 ! ! D37 D(19,14,15,16) 0.0 estimate D2E/DX2 ! ! D38 D(19,14,15,17) 121.7542 estimate D2E/DX2 ! ! D39 D(19,14,15,18) -121.7542 estimate D2E/DX2 ! ! D40 D(1,14,19,20) 180.0 estimate D2E/DX2 ! ! D41 D(15,14,19,20) 0.0 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= 104 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.557578 3 1 0 1.017421 0.000000 1.959671 4 1 0 -0.497863 0.916744 1.886082 5 1 0 -0.548131 -0.850387 1.970777 6 6 0 -1.468458 -0.089775 -0.511489 7 1 0 -1.510892 -0.154571 -1.602738 8 1 0 -2.004599 -0.939430 -0.081395 9 1 0 -1.980404 0.826107 -0.202827 10 6 0 0.664708 1.283993 -0.527469 11 1 0 0.669075 1.316799 -1.620753 12 1 0 0.097454 2.144390 -0.162209 13 1 0 1.695541 1.379553 -0.174456 14 6 0 0.725973 -1.227373 -0.461982 15 6 0 0.322720 -2.609715 -0.115807 16 1 0 0.986531 -3.357324 -0.554489 17 1 0 0.312996 -2.726400 0.973655 18 1 0 -0.702850 -2.788504 -0.457680 19 8 0 1.752840 -1.025395 -1.199535 20 1 0 2.202723 -1.851712 -1.482972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557578 0.000000 3 H 2.208044 1.093995 0.000000 4 H 2.155364 1.093710 1.772547 0.000000 5 H 2.215304 1.092859 1.781639 1.769874 0.000000 6 C 1.557578 2.538792 3.506321 2.775515 2.754483 7 H 2.208044 3.506321 4.371158 3.787587 3.765778 8 H 2.215304 2.754483 3.765778 3.096223 2.518062 9 H 2.155364 2.775515 3.787587 2.563140 3.096223 10 C 1.539058 2.537301 2.821154 2.704011 3.502541 11 H 2.192820 3.504769 3.830763 3.717484 4.367766 12 H 2.152723 2.750558 3.153906 2.461100 3.732975 13 H 2.192820 2.788901 2.630116 3.044837 3.822136 14 C 1.498969 2.472267 2.730530 3.407113 2.771963 15 C 2.632142 3.116886 3.405999 4.137249 2.864865 16 H 3.542926 4.087260 4.194470 5.140766 3.875163 17 H 2.911911 2.805742 2.983571 3.842202 2.292426 18 H 2.911911 3.511555 4.071692 4.389089 3.110890 19 O 2.358552 3.424260 3.401890 4.284694 3.921221 20 H 3.237287 4.186379 4.084797 5.129136 4.527497 6 7 8 9 10 6 C 0.000000 7 H 1.093995 0.000000 8 H 1.092859 1.781639 0.000000 9 H 1.093710 1.772547 1.769874 0.000000 10 C 2.537301 2.821154 3.502541 2.704011 0.000000 11 H 2.788901 2.630116 3.822136 3.044837 1.093785 12 H 2.750558 3.153906 3.732975 2.461100 1.093378 13 H 3.504769 3.830763 4.367766 3.717484 1.093785 14 C 2.472267 2.730530 2.771963 3.407113 2.512967 15 C 3.116886 3.405999 2.864865 4.137249 3.930316 16 H 4.087260 4.194470 3.875163 5.140766 4.652540 17 H 3.511555 4.071692 3.110890 4.389089 4.296548 18 H 2.805742 2.983571 2.292426 3.842202 4.296548 19 O 3.424260 3.401890 3.921221 4.284694 2.639882 20 H 4.186379 4.084797 4.527497 5.129136 3.620928 11 12 13 14 15 11 H 0.000000 12 H 1.771725 0.000000 13 H 1.774640 1.771725 0.000000 14 C 2.796211 3.442918 2.796211 0.000000 15 C 4.219281 4.759665 4.219281 1.480986 0.000000 16 H 4.804698 5.586877 4.804698 2.147822 1.091791 17 H 4.817178 5.006120 4.482012 2.116290 1.095736 18 H 4.482012 5.006120 4.817178 2.116290 1.095736 19 O 2.614928 3.723424 2.614928 1.280326 2.393695 20 H 3.522857 4.705890 3.522857 1.900792 2.445019 16 17 18 19 20 16 H 0.000000 17 H 1.785200 0.000000 18 H 1.785200 1.756280 0.000000 19 O 2.537953 3.112767 3.112767 0.000000 20 H 2.146641 3.220428 3.220428 0.982614 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054438 0.613106 0.000000 2 6 0 -0.886602 0.962657 1.269396 3 1 0 -0.362422 0.675135 2.185579 4 1 0 -1.027334 2.047207 1.281570 5 1 0 -1.873206 0.492715 1.259031 6 6 0 -0.886602 0.962657 -1.269396 7 1 0 -0.362422 0.675135 -2.185579 8 1 0 -1.873206 0.492715 -1.259031 9 1 0 -1.027334 2.047207 -1.281570 10 6 0 1.265384 1.404793 0.000000 11 1 0 1.866848 1.187375 -0.887320 12 1 0 1.030248 2.472588 0.000000 13 1 0 1.866848 1.187375 0.887320 14 6 0 0.188978 -0.865967 -0.000000 15 6 0 -0.886602 -1.884027 -0.000000 16 1 0 -0.493335 -2.902530 -0.000000 17 1 0 -1.526184 -1.741052 0.878140 18 1 0 -1.526184 -1.741052 -0.878140 19 8 0 1.416231 -1.230776 -0.000000 20 1 0 1.537135 -2.205923 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1146365 2.2664032 1.8762874 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0911505067 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.054438 0.613106 0.000000 2 C 2 1.9255 1.100 -0.886602 0.962657 1.269396 3 H 3 1.4430 1.100 -0.362422 0.675135 2.185579 4 H 4 1.4430 1.100 -1.027334 2.047207 1.281570 5 H 5 1.4430 1.100 -1.873206 0.492715 1.259031 6 C 6 1.9255 1.100 -0.886602 0.962657 -1.269396 7 H 7 1.4430 1.100 -0.362422 0.675135 -2.185579 8 H 8 1.4430 1.100 -1.873206 0.492715 -1.259031 9 H 9 1.4430 1.100 -1.027334 2.047207 -1.281570 10 C 10 1.9255 1.100 1.265384 1.404793 0.000000 11 H 11 1.4430 1.100 1.866848 1.187375 -0.887320 12 H 12 1.4430 1.100 1.030248 2.472588 0.000000 13 H 13 1.4430 1.100 1.866848 1.187375 0.887320 14 C 14 1.9255 1.100 0.188978 -0.865967 -0.000000 15 C 15 1.9255 1.100 -0.886602 -1.884027 -0.000000 16 H 16 1.4430 1.100 -0.493335 -2.902530 -0.000000 17 H 17 1.4430 1.100 -1.526184 -1.741052 0.878140 18 H 18 1.4430 1.100 -1.526184 -1.741052 -0.878140 19 O 19 1.7500 1.100 1.416231 -1.230776 -0.000000 20 H 20 1.4430 1.100 1.537135 -2.205923 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.61D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1367 554. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1176 455. Error on total polarization charges = 0.00618 SCF Done: E(RB3LYP) = -311.510233751 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0101 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29972 -10.38171 -10.25396 -10.23883 -10.20625 Alpha occ. eigenvalues -- -10.20624 -10.19490 -1.19076 -0.87778 -0.80328 Alpha occ. eigenvalues -- -0.73306 -0.71447 -0.70353 -0.61937 -0.56610 Alpha occ. eigenvalues -- -0.52248 -0.52159 -0.46874 -0.46028 -0.44710 Alpha occ. eigenvalues -- -0.43974 -0.43726 -0.40853 -0.40134 -0.39003 Alpha occ. eigenvalues -- -0.37855 -0.36305 -0.36187 Alpha virt. eigenvalues -- -0.11866 0.02747 0.07264 0.10091 0.11068 Alpha virt. eigenvalues -- 0.11218 0.11594 0.13894 0.13978 0.16117 Alpha virt. eigenvalues -- 0.17830 0.18450 0.18873 0.18986 0.20226 Alpha virt. eigenvalues -- 0.21351 0.21554 0.22711 0.25804 0.32726 Alpha virt. eigenvalues -- 0.44793 0.47849 0.47970 0.49181 0.50812 Alpha virt. eigenvalues -- 0.53054 0.55816 0.56375 0.59236 0.64264 Alpha virt. eigenvalues -- 0.64970 0.65113 0.68963 0.69608 0.72841 Alpha virt. eigenvalues -- 0.75953 0.77581 0.80933 0.83645 0.85504 Alpha virt. eigenvalues -- 0.85976 0.86418 0.88083 0.89781 0.90760 Alpha virt. eigenvalues -- 0.91109 0.91234 0.91674 0.93268 0.95200 Alpha virt. eigenvalues -- 0.97245 0.98935 0.99930 1.01516 1.10592 Alpha virt. eigenvalues -- 1.25371 1.26345 1.30224 1.34284 1.44261 Alpha virt. eigenvalues -- 1.48055 1.52325 1.58496 1.60390 1.66132 Alpha virt. eigenvalues -- 1.68127 1.70903 1.76773 1.80748 1.80927 Alpha virt. eigenvalues -- 1.81868 1.84453 1.91182 1.93312 2.04092 Alpha virt. eigenvalues -- 2.04318 2.07005 2.07918 2.11909 2.14741 Alpha virt. eigenvalues -- 2.22691 2.23581 2.24164 2.24341 2.28327 Alpha virt. eigenvalues -- 2.30955 2.32845 2.37607 2.42544 2.48382 Alpha virt. eigenvalues -- 2.55413 2.66847 2.67575 2.71771 2.84757 Alpha virt. eigenvalues -- 2.89918 3.90566 4.07483 4.19481 4.27423 Alpha virt. eigenvalues -- 4.31048 4.39710 4.64621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975737 0.358422 -0.029935 -0.027526 -0.026252 0.358422 2 C 0.358422 5.159362 0.371461 0.375315 0.368541 -0.053084 3 H -0.029935 0.371461 0.520646 -0.024119 -0.027241 0.004690 4 H -0.027526 0.375315 -0.024119 0.504305 -0.023350 -0.004952 5 H -0.026252 0.368541 -0.027241 -0.023350 0.525198 -0.004473 6 C 0.358422 -0.053084 0.004690 -0.004952 -0.004473 5.159362 7 H -0.029935 0.004690 -0.000152 0.000004 -0.000024 0.371461 8 H -0.026252 -0.004473 -0.000024 -0.000107 0.003546 0.368541 9 H -0.027526 -0.004952 0.000004 0.003471 -0.000107 0.375315 10 C 0.372894 -0.056312 -0.002962 -0.005509 0.004689 -0.056312 11 H -0.026582 0.004681 -0.000065 0.000051 -0.000155 -0.003017 12 H -0.025756 -0.005045 -0.000118 0.003553 0.000006 -0.005045 13 H -0.026582 -0.003017 0.003183 -0.000343 -0.000027 0.004681 14 C 0.354452 -0.047675 -0.003716 0.004998 -0.007050 -0.047675 15 C -0.075273 -0.002969 -0.000265 0.000007 0.002186 -0.002969 16 H 0.003948 0.000091 -0.000016 -0.000001 0.000033 0.000091 17 H -0.002285 0.001802 0.000316 0.000034 0.002279 0.000017 18 H -0.002285 0.000017 0.000016 -0.000028 -0.000063 0.001802 19 O -0.058629 0.000163 0.000468 -0.000041 0.000007 0.000163 20 H 0.006658 -0.000300 -0.000036 0.000007 0.000004 -0.000300 7 8 9 10 11 12 1 C -0.029935 -0.026252 -0.027526 0.372894 -0.026582 -0.025756 2 C 0.004690 -0.004473 -0.004952 -0.056312 0.004681 -0.005045 3 H -0.000152 -0.000024 0.000004 -0.002962 -0.000065 -0.000118 4 H 0.000004 -0.000107 0.003471 -0.005509 0.000051 0.003553 5 H -0.000024 0.003546 -0.000107 0.004689 -0.000155 0.000006 6 C 0.371461 0.368541 0.375315 -0.056312 -0.003017 -0.005045 7 H 0.520646 -0.027241 -0.024119 -0.002962 0.003183 -0.000118 8 H -0.027241 0.525198 -0.023350 0.004689 -0.000027 0.000006 9 H -0.024119 -0.023350 0.504305 -0.005509 -0.000343 0.003553 10 C -0.002962 0.004689 -0.005509 5.139601 0.371266 0.371459 11 H 0.003183 -0.000027 -0.000343 0.371266 0.530186 -0.025317 12 H -0.000118 0.000006 0.003553 0.371459 -0.025317 0.524752 13 H -0.000065 -0.000155 0.000051 0.371266 -0.026759 -0.025317 14 C -0.003716 -0.007050 0.004998 -0.051389 -0.006354 0.004966 15 C -0.000265 0.002186 0.000007 0.005271 -0.000047 -0.000097 16 H -0.000016 0.000033 -0.000001 -0.000112 -0.000000 0.000002 17 H 0.000016 -0.000063 -0.000028 0.000019 -0.000005 -0.000002 18 H 0.000316 0.002279 0.000034 0.000019 0.000000 -0.000002 19 O 0.000468 0.000007 -0.000041 -0.006899 0.002605 0.000390 20 H -0.000036 0.000004 0.000007 -0.000014 -0.000087 0.000002 13 14 15 16 17 18 1 C -0.026582 0.354452 -0.075273 0.003948 -0.002285 -0.002285 2 C -0.003017 -0.047675 -0.002969 0.000091 0.001802 0.000017 3 H 0.003183 -0.003716 -0.000265 -0.000016 0.000316 0.000016 4 H -0.000343 0.004998 0.000007 -0.000001 0.000034 -0.000028 5 H -0.000027 -0.007050 0.002186 0.000033 0.002279 -0.000063 6 C 0.004681 -0.047675 -0.002969 0.000091 0.000017 0.001802 7 H -0.000065 -0.003716 -0.000265 -0.000016 0.000016 0.000316 8 H -0.000155 -0.007050 0.002186 0.000033 -0.000063 0.002279 9 H 0.000051 0.004998 0.000007 -0.000001 -0.000028 0.000034 10 C 0.371266 -0.051389 0.005271 -0.000112 0.000019 0.000019 11 H -0.026759 -0.006354 -0.000047 -0.000000 -0.000005 0.000000 12 H -0.025317 0.004966 -0.000097 0.000002 -0.000002 -0.000002 13 H 0.530186 -0.006354 -0.000047 -0.000000 0.000000 -0.000005 14 C -0.006354 4.578826 0.372002 -0.021856 -0.020915 -0.020915 15 C -0.000047 0.372002 5.246389 0.359259 0.355809 0.355809 16 H -0.000000 -0.021856 0.359259 0.462928 -0.017516 -0.017516 17 H 0.000000 -0.020915 0.355809 -0.017516 0.436208 -0.016701 18 H -0.000005 -0.020915 0.355809 -0.017516 -0.016701 0.436208 19 O 0.002605 0.415360 -0.058138 -0.003048 0.001157 0.001157 20 H -0.000087 -0.018570 -0.005504 0.007448 -0.000010 -0.000010 19 20 1 C -0.058629 0.006658 2 C 0.000163 -0.000300 3 H 0.000468 -0.000036 4 H -0.000041 0.000007 5 H 0.000007 0.000004 6 C 0.000163 -0.000300 7 H 0.000468 -0.000036 8 H 0.000007 0.000004 9 H -0.000041 0.000007 10 C -0.006899 -0.000014 11 H 0.002605 -0.000087 12 H 0.000390 0.000002 13 H 0.002605 -0.000087 14 C 0.415360 -0.018570 15 C -0.058138 -0.005504 16 H -0.003048 0.007448 17 H 0.001157 -0.000010 18 H 0.001157 -0.000010 19 O 7.909230 0.238506 20 H 0.238506 0.275177 Mulliken charges: 1 1 C -0.045712 2 C -0.466716 3 H 0.187867 4 H 0.194231 5 H 0.182256 6 C -0.466716 7 H 0.187867 8 H 0.182256 9 H 0.194231 10 C -0.453193 11 H 0.176787 12 H 0.178130 13 H 0.176787 14 C 0.527633 15 C -0.553350 16 H 0.226248 17 H 0.259869 18 H 0.259869 19 O -0.445489 20 H 0.497144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045712 2 C 0.097638 6 C 0.097638 10 C 0.078510 14 C 0.527633 15 C 0.192636 19 O 0.051656 Electronic spatial extent (au): = 805.8790 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1781 Y= -5.0872 Z= -0.0000 Tot= 5.0903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1422 YY= -25.1289 ZZ= -39.9779 XY= -3.0772 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0592 YY= 8.9541 ZZ= -5.8949 XY= -3.0772 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7183 YYY= -37.8949 ZZZ= -0.0000 XYY= 10.3598 XXY= -13.8096 XXZ= -0.0000 XZZ= 0.5535 YZZ= -2.8973 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2076 YYYY= -379.4465 ZZZZ= -210.5673 XXXY= -14.0987 XXXZ= 0.0000 YYYX= -37.7985 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -105.7632 XXZZ= -84.9281 YYZZ= -115.8741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5623 N-N= 3.370911505067D+02 E-N=-1.385122210736D+03 KE= 3.083985705831D+02 Symmetry A' KE= 2.590016722455D+02 Symmetry A" KE= 4.939689833762D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000025554 -0.000099895 0.000022470 2 6 -0.000028644 0.000039313 0.000041755 3 1 -0.000001837 0.000005344 0.000006532 4 1 0.000022412 -0.000017660 0.000015264 5 1 0.000008565 -0.000009818 0.000009088 6 6 -0.000050452 0.000037979 0.000011028 7 1 -0.000006985 0.000005030 -0.000000721 8 1 -0.000005333 -0.000010667 -0.000010493 9 1 -0.000006252 -0.000019412 -0.000025124 10 6 0.000050573 0.000031953 -0.000037279 11 1 -0.000004897 0.000010970 -0.000002439 12 1 -0.000017312 -0.000026450 0.000013434 13 1 0.000000230 0.000011283 0.000004785 14 6 0.000129322 0.000144889 -0.000098069 15 6 -0.000118725 -0.000109426 0.000089009 16 1 0.000020720 0.000041938 -0.000016525 17 1 0.000064109 0.000028433 -0.000016916 18 1 0.000035998 0.000026715 -0.000056525 19 8 -0.000082871 -0.000095106 0.000062942 20 1 0.000016934 0.000004587 -0.000012218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144889 RMS 0.000048833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103863 RMS 0.000026852 Search for a local minimum. Step number 1 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00249 0.00780 0.01017 Eigenvalues --- 0.01206 0.03275 0.04615 0.05103 0.05247 Eigenvalues --- 0.05247 0.05322 0.05694 0.05756 0.05806 Eigenvalues --- 0.05806 0.07240 0.07711 0.14932 0.15214 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.27017 0.27017 0.28603 0.32486 0.34158 Eigenvalues --- 0.34158 0.34355 0.34355 0.34379 0.34379 Eigenvalues --- 0.34387 0.34387 0.34425 0.34457 0.34484 Eigenvalues --- 0.34484 0.34606 0.50881 0.72967 RFO step: Lambda=-3.66488009D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028939 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 0.00007 0.00000 0.00026 0.00026 2.94366 R2 2.94340 0.00007 0.00000 0.00026 0.00026 2.94366 R3 2.90840 0.00005 0.00000 0.00016 0.00016 2.90856 R4 2.83264 0.00001 0.00000 0.00003 0.00003 2.83267 R5 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R6 2.06681 -0.00002 0.00000 -0.00006 -0.00006 2.06676 R7 2.06520 0.00001 0.00000 0.00001 0.00001 2.06522 R8 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R9 2.06520 0.00001 0.00000 0.00001 0.00001 2.06522 R10 2.06681 -0.00002 0.00000 -0.00006 -0.00006 2.06676 R11 2.06695 0.00000 0.00000 0.00001 0.00001 2.06697 R12 2.06618 -0.00001 0.00000 -0.00003 -0.00003 2.06616 R13 2.06695 0.00000 0.00000 0.00001 0.00001 2.06697 R14 2.79866 0.00002 0.00000 0.00005 0.00005 2.79871 R15 2.41947 -0.00010 0.00000 -0.00014 -0.00014 2.41933 R16 2.06319 -0.00001 0.00000 -0.00003 -0.00003 2.06315 R17 2.07064 -0.00002 0.00000 -0.00005 -0.00005 2.07059 R18 2.07064 -0.00002 0.00000 -0.00005 -0.00005 2.07059 R19 1.85687 0.00001 0.00000 0.00002 0.00002 1.85689 A1 1.90539 0.00001 0.00000 0.00015 0.00015 1.90554 A2 1.92061 -0.00001 0.00000 -0.00012 -0.00012 1.92049 A3 1.88410 0.00000 0.00000 0.00010 0.00010 1.88420 A4 1.92061 -0.00001 0.00000 -0.00012 -0.00012 1.92049 A5 1.88410 0.00000 0.00000 0.00010 0.00010 1.88420 A6 1.94799 -0.00000 0.00000 -0.00011 -0.00011 1.94788 A7 1.94717 -0.00000 0.00000 -0.00006 -0.00006 1.94711 A8 1.87586 0.00003 0.00000 0.00020 0.00020 1.87607 A9 1.95853 0.00001 0.00000 0.00007 0.00007 1.95860 A10 1.88909 -0.00002 0.00000 -0.00017 -0.00017 1.88892 A11 1.90444 -0.00001 0.00000 -0.00010 -0.00010 1.90434 A12 1.88636 -0.00001 0.00000 0.00005 0.00005 1.88641 A13 1.94717 -0.00000 0.00000 -0.00006 -0.00006 1.94711 A14 1.95853 0.00001 0.00000 0.00007 0.00007 1.95860 A15 1.87586 0.00003 0.00000 0.00020 0.00020 1.87607 A16 1.90444 -0.00001 0.00000 -0.00010 -0.00010 1.90434 A17 1.88909 -0.00002 0.00000 -0.00017 -0.00017 1.88892 A18 1.88636 -0.00001 0.00000 0.00005 0.00005 1.88641 A19 1.94906 0.00002 0.00000 0.00014 0.00014 1.94920 A20 1.89435 -0.00005 0.00000 -0.00038 -0.00038 1.89397 A21 1.94906 0.00002 0.00000 0.00014 0.00014 1.94920 A22 1.88850 0.00001 0.00000 0.00001 0.00001 1.88850 A23 1.89253 -0.00001 0.00000 0.00009 0.00009 1.89262 A24 1.88850 0.00001 0.00000 0.00001 0.00001 1.88850 A25 2.16562 -0.00004 0.00000 -0.00014 -0.00014 2.16547 A26 2.02285 0.00010 0.00000 0.00042 0.00042 2.02326 A27 2.09472 -0.00007 0.00000 -0.00027 -0.00027 2.09445 A28 1.96024 -0.00006 0.00000 -0.00049 -0.00050 1.95975 A29 1.91158 -0.00004 0.00000 -0.00017 -0.00017 1.91141 A30 1.91158 -0.00004 0.00000 -0.00017 -0.00017 1.91141 A31 1.90919 0.00003 0.00000 0.00007 0.00007 1.90926 A32 1.90919 0.00003 0.00000 0.00007 0.00007 1.90926 A33 1.85932 0.00008 0.00000 0.00075 0.00075 1.86007 A34 1.98309 0.00003 0.00000 0.00018 0.00018 1.98327 D1 3.08053 0.00001 0.00000 0.00031 0.00031 3.08084 D2 -1.13434 0.00000 0.00000 0.00020 0.00020 -1.13415 D3 0.93719 0.00001 0.00000 0.00043 0.00043 0.93762 D4 -1.09310 0.00000 0.00000 0.00019 0.00019 -1.09291 D5 0.97521 -0.00001 0.00000 0.00008 0.00008 0.97529 D6 3.04674 0.00001 0.00000 0.00030 0.00030 3.04705 D7 1.03666 -0.00001 0.00000 0.00005 0.00005 1.03671 D8 3.10497 -0.00001 0.00000 -0.00006 -0.00006 3.10491 D9 -1.10668 -0.00000 0.00000 0.00016 0.00016 -1.10652 D10 -3.08053 -0.00001 0.00000 -0.00031 -0.00031 -3.08084 D11 -0.93719 -0.00001 0.00000 -0.00043 -0.00043 -0.93762 D12 1.13434 -0.00000 0.00000 -0.00020 -0.00020 1.13415 D13 1.09310 -0.00000 0.00000 -0.00019 -0.00019 1.09291 D14 -3.04674 -0.00001 0.00000 -0.00030 -0.00030 -3.04705 D15 -0.97521 0.00001 0.00000 -0.00008 -0.00008 -0.97529 D16 -1.03666 0.00001 0.00000 -0.00005 -0.00005 -1.03671 D17 1.10668 0.00000 0.00000 -0.00016 -0.00016 1.10652 D18 -3.10497 0.00001 0.00000 0.00006 0.00006 -3.10491 D19 -3.13057 0.00001 0.00000 0.00014 0.00014 -3.13043 D20 -1.05020 -0.00000 0.00000 -0.00002 -0.00002 -1.05021 D21 1.03018 -0.00001 0.00000 -0.00017 -0.00017 1.03000 D22 -1.03018 0.00001 0.00000 0.00017 0.00017 -1.03000 D23 1.05020 0.00000 0.00000 0.00002 0.00002 1.05021 D24 3.13057 -0.00001 0.00000 -0.00014 -0.00014 3.13043 D25 1.06122 0.00001 0.00000 0.00016 0.00016 1.06137 D26 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 -1.06122 -0.00001 0.00000 -0.00016 -0.00016 -1.06137 D28 1.02880 0.00001 0.00000 0.00014 0.00014 1.02895 D29 -2.11279 0.00001 0.00000 0.00014 0.00014 -2.11264 D30 -1.02880 -0.00001 0.00000 -0.00014 -0.00014 -1.02895 D31 2.11279 -0.00001 0.00000 -0.00014 -0.00014 2.11264 D32 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.01658 -0.00003 0.00000 -0.00036 -0.00036 -1.01694 D36 1.01658 0.00003 0.00000 0.00036 0.00036 1.01694 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.12501 -0.00003 0.00000 -0.00036 -0.00036 2.12465 D39 -2.12501 0.00003 0.00000 0.00036 0.00036 -2.12465 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.832408D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5576 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5391 -DE/DX = 0.0 ! ! R4 R(1,14) 1.499 -DE/DX = 0.0 ! ! R5 R(2,3) 1.094 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,7) 1.094 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0938 -DE/DX = 0.0 ! ! R14 R(14,15) 1.481 -DE/DX = 0.0 ! ! R15 R(14,19) 1.2803 -DE/DX = -0.0001 ! ! R16 R(15,16) 1.0918 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1709 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.0428 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.9508 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.0428 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9508 -DE/DX = 0.0 ! ! A6 A(10,1,14) 111.6116 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5643 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.4791 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.2154 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.237 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.1162 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0805 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5643 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.2154 -DE/DX = 0.0 ! ! A15 A(1,6,9) 107.4791 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1162 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.237 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0805 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6732 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.5384 -DE/DX = -0.0001 ! ! A21 A(1,10,13) 111.6732 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.2028 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.4341 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2028 -DE/DX = 0.0 ! ! A25 A(1,14,15) 124.0807 -DE/DX = 0.0 ! ! A26 A(1,14,19) 115.9005 -DE/DX = 0.0001 ! ! A27 A(15,14,19) 120.0188 -DE/DX = -0.0001 ! ! A28 A(14,15,16) 112.3136 -DE/DX = -0.0001 ! ! A29 A(14,15,17) 109.5252 -DE/DX = 0.0 ! ! A30 A(14,15,18) 109.5252 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.3887 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.3887 -DE/DX = 0.0 ! ! A33 A(17,15,18) 106.531 -DE/DX = 0.0001 ! ! A34 A(14,19,20) 113.6227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.5015 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.9931 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.697 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -62.6299 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 55.8755 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 174.5656 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3963 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 177.9017 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -63.4082 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.5015 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -53.697 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 64.9931 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 62.6299 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -174.5656 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -55.8755 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.3963 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 63.4082 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.9017 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.3684 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.1718 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.0249 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -59.0249 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 60.1718 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 179.3684 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.8033 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.8033 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 58.9461 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) -121.0539 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -58.9461 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 121.0539 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) 0.0 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,17) -58.2458 -DE/DX = 0.0 ! ! D36 D(1,14,15,18) 58.2458 -DE/DX = 0.0 ! ! D37 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(19,14,15,17) 121.7542 -DE/DX = 0.0 ! ! D39 D(19,14,15,18) -121.7542 -DE/DX = 0.0 ! ! D40 D(1,14,19,20) 180.0 -DE/DX = 0.0 ! ! D41 D(15,14,19,20) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.557578 3 1 0 1.017421 0.000000 1.959671 4 1 0 -0.497863 0.916744 1.886082 5 1 0 -0.548131 -0.850387 1.970777 6 6 0 -1.468458 -0.089775 -0.511489 7 1 0 -1.510892 -0.154571 -1.602738 8 1 0 -2.004599 -0.939430 -0.081395 9 1 0 -1.980404 0.826107 -0.202827 10 6 0 0.664708 1.283993 -0.527469 11 1 0 0.669075 1.316799 -1.620753 12 1 0 0.097454 2.144390 -0.162209 13 1 0 1.695541 1.379553 -0.174456 14 6 0 0.725973 -1.227373 -0.461982 15 6 0 0.322720 -2.609715 -0.115807 16 1 0 0.986531 -3.357324 -0.554489 17 1 0 0.312996 -2.726400 0.973655 18 1 0 -0.702850 -2.788504 -0.457680 19 8 0 1.752840 -1.025395 -1.199535 20 1 0 2.202723 -1.851712 -1.482972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557578 0.000000 3 H 2.208044 1.093995 0.000000 4 H 2.155364 1.093710 1.772547 0.000000 5 H 2.215304 1.092859 1.781639 1.769874 0.000000 6 C 1.557578 2.538792 3.506321 2.775515 2.754483 7 H 2.208044 3.506321 4.371158 3.787587 3.765778 8 H 2.215304 2.754483 3.765778 3.096223 2.518062 9 H 2.155364 2.775515 3.787587 2.563140 3.096223 10 C 1.539058 2.537301 2.821154 2.704011 3.502541 11 H 2.192820 3.504769 3.830763 3.717484 4.367766 12 H 2.152723 2.750558 3.153906 2.461100 3.732975 13 H 2.192820 2.788901 2.630116 3.044837 3.822136 14 C 1.498969 2.472267 2.730530 3.407113 2.771963 15 C 2.632142 3.116886 3.405999 4.137249 2.864865 16 H 3.542926 4.087260 4.194470 5.140766 3.875163 17 H 2.911911 2.805742 2.983571 3.842202 2.292426 18 H 2.911911 3.511555 4.071692 4.389089 3.110890 19 O 2.358552 3.424260 3.401890 4.284694 3.921221 20 H 3.237287 4.186379 4.084797 5.129136 4.527497 6 7 8 9 10 6 C 0.000000 7 H 1.093995 0.000000 8 H 1.092859 1.781639 0.000000 9 H 1.093710 1.772547 1.769874 0.000000 10 C 2.537301 2.821154 3.502541 2.704011 0.000000 11 H 2.788901 2.630116 3.822136 3.044837 1.093785 12 H 2.750558 3.153906 3.732975 2.461100 1.093378 13 H 3.504769 3.830763 4.367766 3.717484 1.093785 14 C 2.472267 2.730530 2.771963 3.407113 2.512967 15 C 3.116886 3.405999 2.864865 4.137249 3.930316 16 H 4.087260 4.194470 3.875163 5.140766 4.652540 17 H 3.511555 4.071692 3.110890 4.389089 4.296548 18 H 2.805742 2.983571 2.292426 3.842202 4.296548 19 O 3.424260 3.401890 3.921221 4.284694 2.639882 20 H 4.186379 4.084797 4.527497 5.129136 3.620928 11 12 13 14 15 11 H 0.000000 12 H 1.771725 0.000000 13 H 1.774640 1.771725 0.000000 14 C 2.796211 3.442918 2.796211 0.000000 15 C 4.219281 4.759665 4.219281 1.480986 0.000000 16 H 4.804698 5.586877 4.804698 2.147822 1.091791 17 H 4.817178 5.006120 4.482012 2.116290 1.095736 18 H 4.482012 5.006120 4.817178 2.116290 1.095736 19 O 2.614928 3.723424 2.614928 1.280326 2.393695 20 H 3.522857 4.705890 3.522857 1.900792 2.445019 16 17 18 19 20 16 H 0.000000 17 H 1.785200 0.000000 18 H 1.785200 1.756280 0.000000 19 O 2.537953 3.112767 3.112767 0.000000 20 H 2.146641 3.220428 3.220428 0.982614 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054438 0.613106 -0.000000 2 6 0 -0.886602 0.962657 1.269396 3 1 0 -0.362422 0.675135 2.185579 4 1 0 -1.027334 2.047207 1.281570 5 1 0 -1.873206 0.492715 1.259031 6 6 0 -0.886602 0.962657 -1.269396 7 1 0 -0.362422 0.675135 -2.185579 8 1 0 -1.873206 0.492715 -1.259031 9 1 0 -1.027334 2.047207 -1.281570 10 6 0 1.265384 1.404793 -0.000000 11 1 0 1.866848 1.187375 -0.887320 12 1 0 1.030248 2.472588 -0.000000 13 1 0 1.866848 1.187375 0.887320 14 6 0 0.188978 -0.865967 0.000000 15 6 0 -0.886602 -1.884027 0.000000 16 1 0 -0.493335 -2.902530 0.000000 17 1 0 -1.526184 -1.741052 0.878140 18 1 0 -1.526184 -1.741052 -0.878140 19 8 0 1.416231 -1.230776 -0.000000 20 1 0 1.537135 -2.205923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1146365 2.2664032 1.8762874 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,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,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 H,15,B16,14,A15,1,D14,0 H,15,B17,14,A16,1,D15,0 O,14,B18,1,A17,2,D16,0 H,19,B19,14,A18,1,D17,0 Variables: B1=1.55757794 B2=1.09399491 B3=1.09371038 B4=1.09285881 B5=1.55757794 B6=1.09399491 B7=1.09285881 B8=1.09371038 B9=1.53905764 B10=1.09378531 B11=1.09337784 B12=1.09378531 B13=1.49896908 B14=1.48098565 B15=1.09179087 B16=1.09573576 B17=1.09573576 B18=1.28032634 B19=0.98261358 A1=111.5643455 A2=107.4790944 A3=112.2154492 A4=109.1709126 A5=111.5643455 A6=112.2154492 A7=107.4790944 A8=110.04278558 A9=111.67315967 A10=108.53844 A11=111.67315967 A12=107.95078991 A13=124.0806837 A14=112.3135695 A15=109.52521267 A16=109.52521267 A17=115.9005128 A18=113.6226984 D1=118.5054087 D2=-122.8044781 D3=176.50152588 D4=-176.50152588 D5=-53.69704778 D6=64.99306542 D7=-62.62991501 D8=-179.36842858 D9=-60.1717606 D10=59.02490738 D11=59.39632741 D12=58.9461316 D13=180. D14=-58.24578876 D15=58.24578876 D16=-121.0538684 D17=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\03-Au g-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Con nectivity\\C6H13O(+1) protonated pinacolone syn\\1,1\C,0.,0.,0.\C,0.,0 .,1.557577937\H,1.017421158,0.,1.9596712724\H,-0.4978633632,0.91674386 21,1.8860823766\H,-0.5481313207,-0.850387347,1.9707773866\C,-1.4684579 634,-0.089775483,-0.5114886138\H,-1.5108922192,-0.1545706859,-1.602738 2547\H,-2.0045988839,-0.9394297862,-0.0813946146\H,-1.9804044065,0.826 1073975,-0.2028273228\C,0.664708463,1.2839929936,-0.5274685468\H,0.669 0751623,1.3167989691,-1.6207530543\H,0.0974540398,2.1443899001,-0.1622 087987\H,1.6955413876,1.3795528943,-0.1744556557\C,0.7259725575,-1.227 3729926,-0.461982327\C,0.322720012,-2.609714674,-0.1158069932\H,0.9865 314668,-3.3573240386,-0.55448898\H,0.3129964911,-2.7263997629,0.973654 7496\H,-0.7028501611,-2.788504451,-0.4576796034\O,1.752840269,-1.02539 54949,-1.1995345798\H,2.2027226888,-1.8517117771,-1.4829718034\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-311.5102338\RMSD=1.580e-09\RMSF=4.88 3e-05\Dipole=0.6922334,-1.8335878,-0.4117337\Quadrupole=-0.5144949,3.1 907681,-2.6762732,-4.1609223,-2.5647893,2.6244827\PG=CS [SG(C4H3O1),X( C2H10)]\\@ The archive entry for this job was punched. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 09:42:09 2020. 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-13362/513488/Gau-9946.chk" ------------------------------------ C6H13O(+1) protonated pinacolone syn ------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.557577937 H,0,1.017421158,0.,1.9596712724 H,0,-0.4978633632,0.9167438621,1.8860823766 H,0,-0.5481313207,-0.850387347,1.9707773866 C,0,-1.4684579634,-0.089775483,-0.5114886138 H,0,-1.5108922192,-0.1545706859,-1.6027382547 H,0,-2.0045988839,-0.9394297862,-0.0813946146 H,0,-1.9804044065,0.8261073975,-0.2028273228 C,0,0.664708463,1.2839929936,-0.5274685468 H,0,0.6690751623,1.3167989691,-1.6207530543 H,0,0.0974540398,2.1443899001,-0.1622087987 H,0,1.6955413876,1.3795528943,-0.1744556557 C,0,0.7259725575,-1.2273729926,-0.461982327 C,0,0.322720012,-2.609714674,-0.1158069932 H,0,0.9865314668,-3.3573240386,-0.55448898 H,0,0.3129964911,-2.7263997629,0.9736547496 H,0,-0.7028501611,-2.788504451,-0.4576796034 O,0,1.752840269,-1.0253954949,-1.1995345798 H,0,2.2027226888,-1.8517117771,-1.4829718034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5576 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5391 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.499 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.094 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.094 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0938 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.481 calculate D2E/DX2 analytically ! ! R15 R(14,19) 1.2803 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0918 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.1709 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.0428 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.9508 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.0428 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.9508 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 111.6116 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5643 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.4791 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.2154 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.237 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.1162 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.0805 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.5643 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 112.2154 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 107.4791 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.1162 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.237 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.0805 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.6732 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 108.5384 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.6732 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.2028 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.4341 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.2028 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 124.0807 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 115.9005 calculate D2E/DX2 analytically ! ! A27 A(15,14,19) 120.0188 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 112.3136 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 109.5252 calculate D2E/DX2 analytically ! ! A30 A(14,15,18) 109.5252 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 109.3887 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.3887 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 106.531 calculate D2E/DX2 analytically ! ! A34 A(14,19,20) 113.6227 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 176.5015 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -64.9931 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 53.697 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -62.6299 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 55.8755 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 174.5656 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.3963 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 177.9017 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -63.4082 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -176.5015 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -53.697 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 64.9931 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 62.6299 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -174.5656 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -55.8755 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -59.3963 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 63.4082 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -177.9017 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -179.3684 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.1718 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 59.0249 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -59.0249 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 60.1718 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 179.3684 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 60.8033 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -60.8033 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 58.9461 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,19) -121.0539 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -58.9461 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,19) 121.0539 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,19) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,17) -58.2458 calculate D2E/DX2 analytically ! ! D36 D(1,14,15,18) 58.2458 calculate D2E/DX2 analytically ! ! D37 D(19,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(19,14,15,17) 121.7542 calculate D2E/DX2 analytically ! ! D39 D(19,14,15,18) -121.7542 calculate D2E/DX2 analytically ! ! D40 D(1,14,19,20) 180.0 calculate D2E/DX2 analytically ! ! D41 D(15,14,19,20) 0.0 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 0.000000 0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.557578 3 1 0 1.017421 -0.000000 1.959671 4 1 0 -0.497863 0.916744 1.886082 5 1 0 -0.548131 -0.850387 1.970777 6 6 0 -1.468458 -0.089775 -0.511489 7 1 0 -1.510892 -0.154571 -1.602738 8 1 0 -2.004599 -0.939430 -0.081395 9 1 0 -1.980404 0.826107 -0.202827 10 6 0 0.664708 1.283993 -0.527469 11 1 0 0.669075 1.316799 -1.620753 12 1 0 0.097454 2.144390 -0.162209 13 1 0 1.695541 1.379553 -0.174456 14 6 0 0.725973 -1.227373 -0.461982 15 6 0 0.322720 -2.609715 -0.115807 16 1 0 0.986531 -3.357324 -0.554489 17 1 0 0.312996 -2.726400 0.973655 18 1 0 -0.702850 -2.788504 -0.457680 19 8 0 1.752840 -1.025395 -1.199535 20 1 0 2.202723 -1.851712 -1.482972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557578 0.000000 3 H 2.208044 1.093995 0.000000 4 H 2.155364 1.093710 1.772547 0.000000 5 H 2.215304 1.092859 1.781639 1.769874 0.000000 6 C 1.557578 2.538792 3.506321 2.775515 2.754483 7 H 2.208044 3.506321 4.371158 3.787587 3.765778 8 H 2.215304 2.754483 3.765778 3.096223 2.518062 9 H 2.155364 2.775515 3.787587 2.563140 3.096223 10 C 1.539058 2.537301 2.821154 2.704011 3.502541 11 H 2.192820 3.504769 3.830763 3.717484 4.367766 12 H 2.152723 2.750558 3.153906 2.461100 3.732975 13 H 2.192820 2.788901 2.630116 3.044837 3.822136 14 C 1.498969 2.472267 2.730530 3.407113 2.771963 15 C 2.632142 3.116886 3.405999 4.137249 2.864865 16 H 3.542926 4.087260 4.194470 5.140766 3.875163 17 H 2.911911 2.805742 2.983571 3.842202 2.292426 18 H 2.911911 3.511555 4.071692 4.389089 3.110890 19 O 2.358552 3.424260 3.401890 4.284694 3.921221 20 H 3.237287 4.186379 4.084797 5.129136 4.527497 6 7 8 9 10 6 C 0.000000 7 H 1.093995 0.000000 8 H 1.092859 1.781639 0.000000 9 H 1.093710 1.772547 1.769874 0.000000 10 C 2.537301 2.821154 3.502541 2.704011 0.000000 11 H 2.788901 2.630116 3.822136 3.044837 1.093785 12 H 2.750558 3.153906 3.732975 2.461100 1.093378 13 H 3.504769 3.830763 4.367766 3.717484 1.093785 14 C 2.472267 2.730530 2.771963 3.407113 2.512967 15 C 3.116886 3.405999 2.864865 4.137249 3.930316 16 H 4.087260 4.194470 3.875163 5.140766 4.652540 17 H 3.511555 4.071692 3.110890 4.389089 4.296548 18 H 2.805742 2.983571 2.292426 3.842202 4.296548 19 O 3.424260 3.401890 3.921221 4.284694 2.639882 20 H 4.186379 4.084797 4.527497 5.129136 3.620928 11 12 13 14 15 11 H 0.000000 12 H 1.771725 0.000000 13 H 1.774640 1.771725 0.000000 14 C 2.796211 3.442918 2.796211 0.000000 15 C 4.219281 4.759665 4.219281 1.480986 0.000000 16 H 4.804698 5.586877 4.804698 2.147822 1.091791 17 H 4.817178 5.006120 4.482012 2.116290 1.095736 18 H 4.482012 5.006120 4.817178 2.116290 1.095736 19 O 2.614928 3.723424 2.614928 1.280326 2.393695 20 H 3.522857 4.705890 3.522857 1.900792 2.445019 16 17 18 19 20 16 H 0.000000 17 H 1.785200 0.000000 18 H 1.785200 1.756280 0.000000 19 O 2.537953 3.112767 3.112767 0.000000 20 H 2.146641 3.220428 3.220428 0.982614 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054438 0.613106 0.000000 2 6 0 -0.886602 0.962657 1.269396 3 1 0 -0.362422 0.675135 2.185579 4 1 0 -1.027334 2.047207 1.281570 5 1 0 -1.873206 0.492715 1.259031 6 6 0 -0.886602 0.962657 -1.269396 7 1 0 -0.362422 0.675135 -2.185579 8 1 0 -1.873206 0.492715 -1.259031 9 1 0 -1.027334 2.047207 -1.281570 10 6 0 1.265384 1.404793 0.000000 11 1 0 1.866848 1.187375 -0.887320 12 1 0 1.030248 2.472588 0.000000 13 1 0 1.866848 1.187375 0.887320 14 6 0 0.188978 -0.865967 0.000000 15 6 0 -0.886602 -1.884027 -0.000000 16 1 0 -0.493335 -2.902530 -0.000000 17 1 0 -1.526184 -1.741052 0.878140 18 1 0 -1.526184 -1.741052 -0.878140 19 8 0 1.416231 -1.230776 0.000000 20 1 0 1.537135 -2.205923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1146365 2.2664032 1.8762874 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0911505067 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.054438 0.613106 -0.000000 2 C 2 1.9255 1.100 -0.886602 0.962657 1.269396 3 H 3 1.4430 1.100 -0.362422 0.675135 2.185579 4 H 4 1.4430 1.100 -1.027334 2.047207 1.281570 5 H 5 1.4430 1.100 -1.873206 0.492715 1.259031 6 C 6 1.9255 1.100 -0.886602 0.962657 -1.269396 7 H 7 1.4430 1.100 -0.362422 0.675135 -2.185579 8 H 8 1.4430 1.100 -1.873206 0.492715 -1.259031 9 H 9 1.4430 1.100 -1.027334 2.047207 -1.281570 10 C 10 1.9255 1.100 1.265384 1.404793 0.000000 11 H 11 1.4430 1.100 1.866848 1.187375 -0.887320 12 H 12 1.4430 1.100 1.030248 2.472588 0.000000 13 H 13 1.4430 1.100 1.866848 1.187375 0.887320 14 C 14 1.9255 1.100 0.188978 -0.865967 0.000000 15 C 15 1.9255 1.100 -0.886602 -1.884027 -0.000000 16 H 16 1.4430 1.100 -0.493335 -2.902530 -0.000000 17 H 17 1.4430 1.100 -1.526184 -1.741052 0.878140 18 H 18 1.4430 1.100 -1.526184 -1.741052 -0.878140 19 O 19 1.7500 1.100 1.416231 -1.230776 0.000000 20 H 20 1.4430 1.100 1.537135 -2.205923 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.61D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513488/Gau-9946.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 1367 554. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1360 577. Error on total polarization charges = 0.00618 SCF Done: E(RB3LYP) = -311.510233751 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 131 NOA= 28 NOB= 28 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=56307786. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 6.41D-15 2.22D-09 XBig12= 4.72D+01 3.69D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.41D-15 2.22D-09 XBig12= 4.04D+00 4.77D-01. 45 vectors produced by pass 2 Test12= 6.41D-15 2.22D-09 XBig12= 4.40D-02 3.54D-02. 45 vectors produced by pass 3 Test12= 6.41D-15 2.22D-09 XBig12= 1.30D-04 1.28D-03. 45 vectors produced by pass 4 Test12= 6.41D-15 2.22D-09 XBig12= 1.71D-07 5.69D-05. 23 vectors produced by pass 5 Test12= 6.41D-15 2.22D-09 XBig12= 1.14D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 6.41D-15 2.22D-09 XBig12= 7.67D-14 5.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 251 with 45 vectors. Isotropic polarizability for W= 0.000000 81.47 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29972 -10.38171 -10.25396 -10.23883 -10.20625 Alpha occ. eigenvalues -- -10.20624 -10.19490 -1.19076 -0.87778 -0.80328 Alpha occ. eigenvalues -- -0.73306 -0.71447 -0.70353 -0.61937 -0.56610 Alpha occ. eigenvalues -- -0.52248 -0.52159 -0.46874 -0.46028 -0.44710 Alpha occ. eigenvalues -- -0.43974 -0.43726 -0.40853 -0.40134 -0.39003 Alpha occ. eigenvalues -- -0.37855 -0.36305 -0.36187 Alpha virt. eigenvalues -- -0.11866 0.02747 0.07264 0.10091 0.11068 Alpha virt. eigenvalues -- 0.11218 0.11594 0.13894 0.13978 0.16117 Alpha virt. eigenvalues -- 0.17830 0.18450 0.18873 0.18986 0.20226 Alpha virt. eigenvalues -- 0.21351 0.21554 0.22711 0.25804 0.32726 Alpha virt. eigenvalues -- 0.44793 0.47849 0.47970 0.49181 0.50812 Alpha virt. eigenvalues -- 0.53054 0.55816 0.56375 0.59236 0.64264 Alpha virt. eigenvalues -- 0.64970 0.65113 0.68963 0.69608 0.72841 Alpha virt. eigenvalues -- 0.75953 0.77581 0.80933 0.83645 0.85504 Alpha virt. eigenvalues -- 0.85976 0.86418 0.88083 0.89781 0.90760 Alpha virt. eigenvalues -- 0.91109 0.91234 0.91674 0.93268 0.95200 Alpha virt. eigenvalues -- 0.97245 0.98935 0.99930 1.01516 1.10592 Alpha virt. eigenvalues -- 1.25371 1.26345 1.30224 1.34284 1.44261 Alpha virt. eigenvalues -- 1.48055 1.52325 1.58496 1.60390 1.66132 Alpha virt. eigenvalues -- 1.68127 1.70903 1.76773 1.80748 1.80927 Alpha virt. eigenvalues -- 1.81868 1.84453 1.91182 1.93312 2.04092 Alpha virt. eigenvalues -- 2.04318 2.07005 2.07918 2.11909 2.14741 Alpha virt. eigenvalues -- 2.22691 2.23581 2.24164 2.24341 2.28327 Alpha virt. eigenvalues -- 2.30955 2.32845 2.37607 2.42544 2.48382 Alpha virt. eigenvalues -- 2.55413 2.66847 2.67575 2.71771 2.84757 Alpha virt. eigenvalues -- 2.89918 3.90566 4.07483 4.19481 4.27423 Alpha virt. eigenvalues -- 4.31048 4.39710 4.64621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975737 0.358422 -0.029935 -0.027526 -0.026252 0.358422 2 C 0.358422 5.159362 0.371461 0.375315 0.368541 -0.053084 3 H -0.029935 0.371461 0.520646 -0.024119 -0.027241 0.004690 4 H -0.027526 0.375315 -0.024119 0.504305 -0.023350 -0.004952 5 H -0.026252 0.368541 -0.027241 -0.023350 0.525198 -0.004473 6 C 0.358422 -0.053084 0.004690 -0.004952 -0.004473 5.159362 7 H -0.029935 0.004690 -0.000152 0.000004 -0.000024 0.371461 8 H -0.026252 -0.004473 -0.000024 -0.000107 0.003546 0.368541 9 H -0.027526 -0.004952 0.000004 0.003471 -0.000107 0.375315 10 C 0.372894 -0.056312 -0.002962 -0.005509 0.004689 -0.056312 11 H -0.026582 0.004681 -0.000065 0.000051 -0.000155 -0.003017 12 H -0.025756 -0.005045 -0.000118 0.003553 0.000006 -0.005045 13 H -0.026582 -0.003017 0.003183 -0.000343 -0.000027 0.004681 14 C 0.354452 -0.047675 -0.003716 0.004998 -0.007050 -0.047675 15 C -0.075273 -0.002969 -0.000265 0.000007 0.002186 -0.002969 16 H 0.003948 0.000091 -0.000016 -0.000001 0.000033 0.000091 17 H -0.002285 0.001802 0.000316 0.000034 0.002279 0.000017 18 H -0.002285 0.000017 0.000016 -0.000028 -0.000063 0.001802 19 O -0.058629 0.000163 0.000468 -0.000041 0.000007 0.000163 20 H 0.006658 -0.000300 -0.000036 0.000007 0.000004 -0.000300 7 8 9 10 11 12 1 C -0.029935 -0.026252 -0.027526 0.372894 -0.026582 -0.025756 2 C 0.004690 -0.004473 -0.004952 -0.056312 0.004681 -0.005045 3 H -0.000152 -0.000024 0.000004 -0.002962 -0.000065 -0.000118 4 H 0.000004 -0.000107 0.003471 -0.005509 0.000051 0.003553 5 H -0.000024 0.003546 -0.000107 0.004689 -0.000155 0.000006 6 C 0.371461 0.368541 0.375315 -0.056312 -0.003017 -0.005045 7 H 0.520646 -0.027241 -0.024119 -0.002962 0.003183 -0.000118 8 H -0.027241 0.525198 -0.023350 0.004689 -0.000027 0.000006 9 H -0.024119 -0.023350 0.504305 -0.005509 -0.000343 0.003553 10 C -0.002962 0.004689 -0.005509 5.139601 0.371266 0.371459 11 H 0.003183 -0.000027 -0.000343 0.371266 0.530186 -0.025317 12 H -0.000118 0.000006 0.003553 0.371459 -0.025317 0.524752 13 H -0.000065 -0.000155 0.000051 0.371266 -0.026759 -0.025317 14 C -0.003716 -0.007050 0.004998 -0.051389 -0.006354 0.004966 15 C -0.000265 0.002186 0.000007 0.005271 -0.000047 -0.000097 16 H -0.000016 0.000033 -0.000001 -0.000112 -0.000000 0.000002 17 H 0.000016 -0.000063 -0.000028 0.000019 -0.000005 -0.000002 18 H 0.000316 0.002279 0.000034 0.000019 0.000000 -0.000002 19 O 0.000468 0.000007 -0.000041 -0.006899 0.002605 0.000390 20 H -0.000036 0.000004 0.000007 -0.000014 -0.000087 0.000002 13 14 15 16 17 18 1 C -0.026582 0.354452 -0.075273 0.003948 -0.002285 -0.002285 2 C -0.003017 -0.047675 -0.002969 0.000091 0.001802 0.000017 3 H 0.003183 -0.003716 -0.000265 -0.000016 0.000316 0.000016 4 H -0.000343 0.004998 0.000007 -0.000001 0.000034 -0.000028 5 H -0.000027 -0.007050 0.002186 0.000033 0.002279 -0.000063 6 C 0.004681 -0.047675 -0.002969 0.000091 0.000017 0.001802 7 H -0.000065 -0.003716 -0.000265 -0.000016 0.000016 0.000316 8 H -0.000155 -0.007050 0.002186 0.000033 -0.000063 0.002279 9 H 0.000051 0.004998 0.000007 -0.000001 -0.000028 0.000034 10 C 0.371266 -0.051389 0.005271 -0.000112 0.000019 0.000019 11 H -0.026759 -0.006354 -0.000047 -0.000000 -0.000005 0.000000 12 H -0.025317 0.004966 -0.000097 0.000002 -0.000002 -0.000002 13 H 0.530186 -0.006354 -0.000047 -0.000000 0.000000 -0.000005 14 C -0.006354 4.578826 0.372002 -0.021856 -0.020915 -0.020915 15 C -0.000047 0.372002 5.246389 0.359259 0.355809 0.355809 16 H -0.000000 -0.021856 0.359259 0.462928 -0.017516 -0.017516 17 H 0.000000 -0.020915 0.355809 -0.017516 0.436208 -0.016701 18 H -0.000005 -0.020915 0.355809 -0.017516 -0.016701 0.436208 19 O 0.002605 0.415360 -0.058138 -0.003048 0.001157 0.001157 20 H -0.000087 -0.018570 -0.005504 0.007448 -0.000010 -0.000010 19 20 1 C -0.058629 0.006658 2 C 0.000163 -0.000300 3 H 0.000468 -0.000036 4 H -0.000041 0.000007 5 H 0.000007 0.000004 6 C 0.000163 -0.000300 7 H 0.000468 -0.000036 8 H 0.000007 0.000004 9 H -0.000041 0.000007 10 C -0.006899 -0.000014 11 H 0.002605 -0.000087 12 H 0.000390 0.000002 13 H 0.002605 -0.000087 14 C 0.415360 -0.018570 15 C -0.058138 -0.005504 16 H -0.003048 0.007448 17 H 0.001157 -0.000010 18 H 0.001157 -0.000010 19 O 7.909230 0.238506 20 H 0.238506 0.275177 Mulliken charges: 1 1 C -0.045712 2 C -0.466716 3 H 0.187867 4 H 0.194231 5 H 0.182256 6 C -0.466716 7 H 0.187867 8 H 0.182256 9 H 0.194231 10 C -0.453193 11 H 0.176787 12 H 0.178130 13 H 0.176787 14 C 0.527633 15 C -0.553350 16 H 0.226248 17 H 0.259869 18 H 0.259869 19 O -0.445489 20 H 0.497144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045712 2 C 0.097638 6 C 0.097638 10 C 0.078510 14 C 0.527633 15 C 0.192636 19 O 0.051656 APT charges: 1 1 C -0.133844 2 C 0.087538 3 H -0.000910 4 H 0.015639 5 H -0.007272 6 C 0.087538 7 H -0.000910 8 H -0.007272 9 H 0.015639 10 C 0.052581 11 H -0.003866 12 H 0.006002 13 H -0.003866 14 C 1.124218 15 C -0.266720 16 H 0.047809 17 H 0.125870 18 H 0.125870 19 O -0.723937 20 H 0.459891 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.133844 2 C 0.094996 6 C 0.094996 10 C 0.050852 14 C 1.124218 15 C 0.032828 19 O -0.264046 Electronic spatial extent (au): = 805.8790 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1781 Y= -5.0872 Z= 0.0000 Tot= 5.0903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1422 YY= -25.1289 ZZ= -39.9779 XY= -3.0772 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0592 YY= 8.9541 ZZ= -5.8949 XY= -3.0772 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7183 YYY= -37.8949 ZZZ= 0.0000 XYY= 10.3598 XXY= -13.8096 XXZ= -0.0000 XZZ= 0.5535 YZZ= -2.8973 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2076 YYYY= -379.4465 ZZZZ= -210.5673 XXXY= -14.0987 XXXZ= 0.0000 YYYX= -37.7985 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -105.7632 XXZZ= -84.9281 YYZZ= -115.8741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5623 N-N= 3.370911505067D+02 E-N=-1.385122210952D+03 KE= 3.083985706500D+02 Symmetry A' KE= 2.590016723015D+02 Symmetry A" KE= 4.939689834841D+01 Exact polarizability: 84.336 -2.558 88.266 0.000 0.000 71.812 Approx polarizability: 96.474 -5.117 93.377 0.000 0.000 79.066 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -107.9059 -39.5771 -29.2513 -0.0008 0.0007 0.0009 Low frequencies --- 21.4997 55.0822 173.2126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.6677241 7.3874149 52.9456856 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 -- -107.8292 54.4684 173.0837 Red. masses -- 1.2743 2.4323 1.2735 Frc consts -- 0.0087 0.0043 0.0225 IR Inten -- 1.6152 3.8174 3.5356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 0.05 2 6 -0.05 -0.02 -0.04 0.08 -0.05 0.02 -0.01 0.08 0.02 3 1 -0.08 -0.02 -0.02 0.15 -0.07 -0.03 0.14 0.43 0.04 4 1 -0.06 -0.02 -0.03 0.07 -0.05 0.06 -0.29 0.05 -0.23 5 1 -0.05 -0.02 -0.08 0.09 -0.07 0.07 0.11 -0.18 0.21 6 6 0.05 0.02 -0.04 -0.08 0.05 0.02 0.01 -0.08 0.02 7 1 0.08 0.02 -0.02 -0.15 0.07 -0.03 -0.14 -0.43 0.04 8 1 0.05 0.02 -0.08 -0.09 0.07 0.07 -0.11 0.18 0.21 9 1 0.06 0.02 -0.03 -0.07 0.05 0.06 0.29 -0.05 -0.23 10 6 0.00 -0.00 0.05 -0.00 0.00 -0.11 0.00 -0.00 0.03 11 1 0.02 0.01 0.06 -0.04 -0.01 -0.13 -0.04 0.05 -0.02 12 1 -0.00 -0.00 0.06 -0.00 -0.00 -0.11 0.00 -0.00 0.10 13 1 -0.02 -0.01 0.06 0.04 0.01 -0.13 0.04 -0.05 -0.02 14 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.02 15 6 0.00 0.00 0.09 -0.00 0.00 -0.14 0.00 -0.00 -0.08 16 1 -0.00 0.00 -0.33 -0.00 0.00 -0.55 0.00 -0.00 -0.21 17 1 0.40 -0.24 0.43 0.27 -0.29 0.11 0.03 -0.11 -0.04 18 1 -0.40 0.24 0.43 -0.27 0.29 0.11 -0.03 0.11 -0.04 19 8 0.00 0.00 -0.06 -0.00 -0.00 0.23 -0.00 -0.00 -0.02 20 1 0.00 0.00 -0.08 0.00 0.00 0.30 -0.00 -0.00 -0.12 4 5 6 A' A" A' Frequencies -- 247.3303 251.3747 275.8293 Red. masses -- 1.1958 1.3516 2.0748 Frc consts -- 0.0431 0.0503 0.0930 IR Inten -- 0.6467 1.9658 1.4342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.05 0.00 -0.00 2 6 -0.01 0.06 -0.03 -0.01 -0.10 -0.03 0.05 -0.10 0.03 3 1 0.13 0.44 0.00 0.08 0.03 -0.04 0.22 0.09 -0.00 4 1 -0.31 0.03 -0.30 -0.22 -0.12 -0.06 -0.21 -0.13 -0.03 5 1 0.11 -0.20 0.16 0.08 -0.28 0.03 0.17 -0.33 0.17 6 6 -0.01 0.06 0.03 0.01 0.10 -0.03 0.05 -0.10 -0.03 7 1 0.13 0.44 -0.00 -0.08 -0.03 -0.04 0.22 0.09 0.00 8 1 0.11 -0.20 -0.16 -0.08 0.28 0.03 0.17 -0.33 -0.17 9 1 -0.31 0.03 0.30 0.22 0.12 -0.06 -0.21 -0.13 0.03 10 6 0.02 -0.05 0.00 0.00 -0.00 -0.01 -0.05 0.16 0.00 11 1 0.01 -0.07 -0.00 -0.19 0.32 -0.22 -0.02 0.25 -0.00 12 1 0.06 -0.04 0.00 0.00 -0.00 0.42 -0.21 0.13 0.00 13 1 0.01 -0.07 0.00 0.19 -0.32 -0.22 -0.02 0.25 0.00 14 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.03 0.01 -0.00 15 6 0.02 -0.06 0.00 0.00 -0.00 0.08 -0.09 0.13 0.00 16 1 0.06 -0.04 0.00 0.00 -0.00 0.23 -0.22 0.08 0.00 17 1 0.01 -0.08 -0.00 -0.05 0.11 0.02 -0.07 0.19 -0.00 18 1 0.01 -0.08 0.00 0.05 -0.11 0.02 -0.07 0.19 0.00 19 8 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.10 -0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.13 -0.09 -0.11 0.00 7 8 9 A" A' A" Frequencies -- 289.8852 340.3640 359.4644 Red. masses -- 1.2177 2.5854 2.0727 Frc consts -- 0.0603 0.1765 0.1578 IR Inten -- 0.3868 1.0676 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.08 0.02 0.00 -0.00 0.00 -0.11 2 6 -0.03 0.07 0.02 0.13 -0.01 0.14 0.12 0.07 -0.05 3 1 -0.16 -0.07 0.05 0.37 -0.04 -0.00 0.20 0.02 -0.11 4 1 0.16 0.09 0.07 0.11 -0.02 0.24 0.27 0.08 -0.05 5 1 -0.11 0.24 -0.10 0.14 -0.05 0.37 0.07 0.19 0.06 6 6 0.03 -0.07 0.02 0.13 -0.01 -0.14 -0.12 -0.07 -0.05 7 1 0.16 0.07 0.05 0.37 -0.04 0.00 -0.20 -0.02 -0.11 8 1 0.11 -0.24 -0.10 0.14 -0.05 -0.37 -0.07 -0.19 0.06 9 1 -0.16 -0.09 0.07 0.11 -0.02 -0.24 -0.27 -0.08 -0.05 10 6 0.00 0.00 -0.04 -0.05 -0.04 0.00 0.00 -0.00 0.18 11 1 -0.28 0.29 -0.30 -0.06 -0.05 -0.00 0.14 0.27 0.22 12 1 -0.00 0.00 0.38 -0.02 -0.03 -0.00 0.00 -0.00 0.49 13 1 0.28 -0.29 -0.30 -0.06 -0.05 0.00 -0.14 -0.27 0.22 14 6 -0.00 0.00 0.03 -0.11 0.02 0.00 -0.00 0.00 -0.07 15 6 -0.00 0.00 -0.04 -0.00 -0.11 0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.13 0.14 -0.05 0.00 -0.00 0.00 0.04 17 1 0.01 -0.07 -0.02 -0.02 -0.19 0.00 0.06 0.05 0.04 18 1 -0.01 0.07 -0.02 -0.02 -0.19 -0.00 -0.06 -0.05 0.04 19 8 0.00 0.00 -0.00 -0.08 0.14 -0.00 0.00 0.00 0.01 20 1 0.00 0.00 -0.08 0.02 0.15 0.00 0.00 0.00 0.10 10 11 12 A' A' A' Frequencies -- 376.0330 472.4486 541.1233 Red. masses -- 2.6233 2.6433 3.2711 Frc consts -- 0.2186 0.3476 0.5643 IR Inten -- 1.5011 1.8196 12.4458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.11 0.12 0.00 0.10 -0.14 -0.00 2 6 -0.05 -0.11 0.01 -0.01 -0.06 -0.04 0.08 -0.03 -0.14 3 1 -0.00 -0.05 -0.00 -0.10 -0.12 -0.02 -0.04 0.03 -0.06 4 1 -0.25 -0.14 0.04 -0.18 -0.08 0.08 0.13 -0.03 -0.27 5 1 0.03 -0.29 -0.01 0.05 -0.20 -0.23 0.05 0.03 -0.19 6 6 -0.05 -0.11 -0.01 -0.01 -0.06 0.04 0.08 -0.03 0.14 7 1 -0.00 -0.05 0.00 -0.10 -0.12 0.02 -0.04 0.03 0.06 8 1 0.03 -0.29 0.01 0.05 -0.20 0.23 0.05 0.03 0.19 9 1 -0.25 -0.14 -0.04 -0.18 -0.08 -0.08 0.13 -0.03 0.27 10 6 0.11 -0.18 -0.00 0.19 0.12 -0.00 0.01 0.05 0.00 11 1 0.06 -0.32 0.01 0.18 0.10 -0.00 0.06 0.21 -0.01 12 1 0.35 -0.13 -0.00 0.20 0.13 -0.00 -0.28 -0.01 0.00 13 1 0.06 -0.32 -0.01 0.18 0.10 0.00 0.06 0.21 0.01 14 6 0.01 0.09 0.00 -0.10 0.09 0.00 -0.07 -0.10 -0.00 15 6 -0.04 0.17 0.00 0.02 -0.11 -0.00 -0.19 -0.08 0.00 16 1 -0.13 0.13 0.00 0.33 0.00 -0.00 -0.29 -0.12 0.00 17 1 -0.03 0.22 -0.00 -0.01 -0.34 0.01 -0.17 0.01 0.00 18 1 -0.03 0.22 0.00 -0.01 -0.34 -0.01 -0.17 0.01 -0.00 19 8 0.03 0.16 -0.00 -0.15 -0.00 0.00 0.01 0.21 0.00 20 1 0.09 0.17 -0.00 -0.23 -0.01 0.00 0.37 0.26 -0.00 13 14 15 A" A' A" Frequencies -- 608.4880 687.6443 736.8222 Red. masses -- 2.1922 3.2859 1.1800 Frc consts -- 0.4782 0.9155 0.3774 IR Inten -- 4.0323 11.0309 166.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 -0.01 0.07 0.00 0.00 -0.00 -0.01 2 6 0.05 -0.03 -0.06 -0.10 0.05 0.15 -0.03 0.01 0.04 3 1 0.07 -0.09 -0.09 -0.09 0.00 0.13 -0.05 0.06 0.06 4 1 0.03 -0.03 0.03 -0.17 0.04 0.24 0.01 0.02 -0.04 5 1 0.06 -0.06 -0.05 -0.07 -0.02 0.12 -0.04 0.04 0.04 6 6 -0.05 0.03 -0.06 -0.10 0.05 -0.15 0.03 -0.01 0.04 7 1 -0.07 0.09 -0.09 -0.09 0.00 -0.13 0.05 -0.06 0.06 8 1 -0.06 0.06 -0.05 -0.07 -0.02 -0.12 0.04 -0.04 0.04 9 1 -0.03 0.03 0.03 -0.17 0.04 -0.24 -0.01 -0.02 -0.04 10 6 0.00 0.00 0.01 0.17 0.10 0.00 -0.00 -0.00 -0.00 11 1 0.05 0.04 0.04 0.16 0.06 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.06 0.26 0.12 -0.00 0.00 -0.00 -0.01 13 1 -0.05 -0.04 0.04 0.16 0.06 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.29 0.05 -0.15 -0.00 0.00 0.00 -0.06 15 6 -0.00 -0.00 0.04 -0.16 -0.14 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.38 -0.40 -0.23 -0.00 0.00 0.00 -0.07 17 1 -0.34 -0.42 -0.16 -0.14 0.03 -0.01 -0.03 -0.04 -0.02 18 1 0.34 0.42 -0.16 -0.14 0.03 0.01 0.03 0.04 -0.02 19 8 0.00 0.00 -0.08 0.13 0.01 -0.00 -0.00 0.00 -0.07 20 1 0.00 0.00 0.16 0.36 0.03 0.00 0.00 0.00 0.97 16 17 18 A' A" A' Frequencies -- 847.6989 938.2753 952.2483 Red. masses -- 2.4181 2.0302 1.9739 Frc consts -- 1.0238 1.0530 1.0546 IR Inten -- 27.5607 0.0224 6.8669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.22 0.00 0.00 0.00 0.19 0.16 0.03 -0.00 2 6 0.06 0.02 -0.13 0.11 -0.06 -0.09 0.03 0.05 0.08 3 1 0.15 -0.17 -0.24 -0.10 0.10 0.09 -0.24 -0.01 0.21 4 1 -0.13 -0.01 0.23 0.13 -0.06 -0.31 -0.21 0.02 0.10 5 1 0.14 -0.15 -0.16 0.06 0.04 -0.22 0.12 -0.14 -0.31 6 6 0.06 0.02 0.13 -0.11 0.06 -0.09 0.03 0.05 -0.08 7 1 0.15 -0.17 0.24 0.10 -0.10 0.09 -0.24 -0.01 -0.21 8 1 0.14 -0.15 0.16 -0.06 -0.04 -0.22 0.12 -0.14 0.31 9 1 -0.13 -0.01 -0.23 -0.13 0.06 -0.31 -0.21 0.02 -0.10 10 6 -0.12 -0.00 0.00 -0.00 -0.00 0.10 -0.11 -0.12 -0.00 11 1 -0.19 -0.26 0.01 -0.39 -0.22 -0.12 -0.08 0.05 -0.02 12 1 0.29 0.09 -0.00 -0.00 -0.00 -0.17 -0.37 -0.18 0.00 13 1 -0.19 -0.26 -0.01 0.39 0.22 -0.12 -0.08 0.05 0.02 14 6 0.04 -0.03 0.00 0.00 0.00 -0.00 0.03 0.06 0.00 15 6 -0.07 -0.08 -0.00 -0.00 0.00 -0.02 -0.09 -0.01 0.00 16 1 -0.18 -0.12 -0.00 0.00 0.00 0.05 0.15 0.08 -0.00 17 1 -0.06 -0.00 -0.01 0.07 0.06 0.02 -0.09 -0.23 0.03 18 1 -0.06 -0.00 0.01 -0.07 -0.06 0.02 -0.09 -0.23 -0.03 19 8 0.07 -0.03 -0.00 0.00 -0.00 -0.01 0.05 -0.00 0.00 20 1 0.10 -0.04 -0.00 -0.00 -0.00 0.18 -0.02 -0.01 -0.00 19 20 21 A' A" A" Frequencies -- 979.3766 989.4211 1017.9954 Red. masses -- 1.5915 1.1964 1.3484 Frc consts -- 0.8994 0.6901 0.8233 IR Inten -- 26.1457 0.0041 21.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 2 6 0.02 0.05 0.00 -0.07 -0.00 -0.04 0.02 0.07 -0.04 3 1 -0.05 -0.09 -0.00 0.30 -0.07 -0.27 0.05 -0.20 -0.14 4 1 -0.21 0.01 0.22 0.12 0.02 0.12 -0.23 0.03 0.36 5 1 0.10 -0.13 -0.15 -0.10 0.06 0.38 0.15 -0.20 -0.15 6 6 0.02 0.05 -0.00 0.07 0.00 -0.04 -0.02 -0.07 -0.04 7 1 -0.05 -0.09 0.00 -0.30 0.07 -0.27 -0.05 0.20 -0.14 8 1 0.10 -0.13 0.15 0.10 -0.06 0.38 -0.15 0.20 -0.15 9 1 -0.21 0.01 -0.22 -0.12 -0.02 0.12 0.23 -0.03 0.36 10 6 0.02 -0.05 0.00 -0.00 -0.00 0.07 -0.00 -0.00 0.00 11 1 0.06 0.17 -0.03 -0.30 -0.15 -0.10 -0.01 -0.01 0.00 12 1 -0.30 -0.11 -0.00 -0.00 -0.00 -0.15 0.00 -0.00 0.01 13 1 0.06 0.17 0.03 0.30 0.15 -0.10 0.01 0.01 0.00 14 6 -0.05 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 15 6 0.14 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 16 1 -0.28 -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 0.21 17 1 0.14 0.39 -0.06 -0.00 -0.00 -0.00 0.25 0.19 0.07 18 1 0.14 0.39 0.06 0.00 0.00 -0.00 -0.25 -0.19 0.07 19 8 -0.09 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 20 1 0.11 0.04 0.00 0.00 -0.00 0.02 -0.00 0.00 0.23 22 23 24 A' A" A' Frequencies -- 1075.3131 1079.3512 1130.6265 Red. masses -- 1.4006 1.7648 1.4855 Frc consts -- 0.9542 1.2113 1.1188 IR Inten -- 2.9780 16.8027 137.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.00 0.00 -0.05 0.01 -0.03 0.00 2 6 0.04 -0.03 0.05 -0.03 -0.07 0.01 0.00 0.02 -0.00 3 1 -0.22 0.13 0.26 0.01 0.15 0.06 -0.01 -0.04 -0.02 4 1 0.02 -0.03 -0.22 0.20 -0.04 -0.24 -0.07 0.01 0.10 5 1 0.00 0.06 -0.16 -0.14 0.16 0.17 0.03 -0.04 -0.02 6 6 0.04 -0.03 -0.05 0.03 0.07 0.01 0.00 0.02 0.00 7 1 -0.22 0.13 -0.26 -0.01 -0.15 0.06 -0.01 -0.04 0.02 8 1 0.00 0.06 0.16 0.14 -0.16 0.17 0.03 -0.04 0.02 9 1 0.02 -0.03 0.22 -0.20 0.04 -0.24 -0.07 0.01 -0.10 10 6 -0.08 0.08 0.00 -0.00 0.00 -0.04 -0.01 0.04 -0.00 11 1 -0.14 -0.29 0.05 0.13 0.07 0.03 -0.02 -0.09 0.03 12 1 0.44 0.19 -0.00 0.00 0.00 0.06 0.16 0.08 0.00 13 1 -0.14 -0.29 -0.05 -0.13 -0.07 0.03 -0.02 -0.09 -0.03 14 6 -0.01 -0.03 -0.00 -0.00 -0.00 0.18 -0.04 -0.13 -0.00 15 6 0.05 -0.03 0.00 0.00 -0.00 -0.13 -0.00 0.13 -0.00 16 1 -0.16 -0.11 -0.00 -0.00 -0.00 0.32 0.46 0.31 0.00 17 1 0.05 0.17 -0.03 0.35 0.24 0.10 0.03 -0.18 0.07 18 1 0.05 0.17 0.03 -0.35 -0.24 0.10 0.03 -0.18 -0.07 19 8 -0.05 0.01 0.00 -0.00 0.00 -0.04 -0.04 -0.03 0.00 20 1 0.05 0.03 0.00 0.00 0.00 0.06 0.69 0.07 -0.00 25 26 27 A" A' A' Frequencies -- 1210.7813 1237.9698 1261.7922 Red. masses -- 2.3766 2.5880 1.9707 Frc consts -- 2.0528 2.3369 1.8486 IR Inten -- 0.3766 4.7612 69.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.29 0.31 -0.08 -0.00 0.09 0.23 0.00 2 6 -0.02 -0.03 -0.08 -0.11 0.04 -0.02 -0.03 -0.08 -0.00 3 1 0.18 -0.01 -0.18 0.25 -0.10 -0.26 0.08 0.20 0.02 4 1 0.14 -0.01 0.03 0.10 0.06 0.25 0.19 -0.04 -0.15 5 1 -0.05 0.04 0.20 -0.05 -0.08 0.31 -0.16 0.20 0.16 6 6 0.02 0.03 -0.08 -0.11 0.04 0.02 -0.03 -0.08 0.00 7 1 -0.18 0.01 -0.18 0.25 -0.10 0.26 0.08 0.20 -0.02 8 1 0.05 -0.04 0.20 -0.05 -0.08 -0.31 -0.16 0.20 -0.16 9 1 -0.14 0.01 0.03 0.10 0.06 -0.25 0.19 -0.04 0.15 10 6 -0.00 0.00 -0.15 -0.09 0.03 0.00 -0.01 -0.09 -0.00 11 1 0.45 0.17 0.13 -0.10 -0.24 0.06 -0.04 0.13 -0.07 12 1 0.00 0.00 0.31 0.16 0.08 -0.00 -0.28 -0.14 0.00 13 1 -0.45 -0.17 0.13 -0.10 -0.24 -0.06 -0.04 0.13 0.07 14 6 -0.00 -0.00 -0.06 0.01 0.02 0.00 -0.00 0.01 -0.00 15 6 0.00 0.00 0.02 0.02 -0.04 -0.00 0.01 -0.02 0.00 16 1 -0.00 -0.00 -0.07 -0.11 -0.09 -0.00 -0.02 -0.03 0.00 17 1 -0.05 -0.01 -0.02 0.02 0.09 -0.02 -0.00 0.07 -0.02 18 1 0.05 0.01 -0.02 0.02 0.09 0.02 -0.00 0.07 0.02 19 8 0.00 0.00 0.01 -0.04 0.02 0.00 -0.04 -0.04 -0.00 20 1 -0.00 -0.00 0.10 -0.06 0.03 -0.00 0.59 0.05 0.00 28 29 30 A' A" A' Frequencies -- 1386.2017 1419.9563 1424.9490 Red. masses -- 1.1720 1.1669 1.2827 Frc consts -- 1.3269 1.3862 1.5346 IR Inten -- 22.6733 0.4988 118.0294 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.00 2 6 0.00 -0.01 -0.01 0.05 -0.02 -0.07 -0.03 0.03 0.05 3 1 -0.02 0.07 0.03 -0.30 0.17 0.21 0.20 -0.18 -0.15 4 1 -0.03 -0.02 0.07 -0.21 -0.05 0.34 0.13 0.04 -0.27 5 1 -0.04 0.07 0.05 -0.08 0.20 0.33 0.08 -0.17 -0.25 6 6 0.00 -0.01 0.01 -0.05 0.02 -0.07 -0.03 0.03 -0.05 7 1 -0.02 0.07 -0.03 0.30 -0.17 0.21 0.20 -0.18 0.15 8 1 -0.04 0.07 -0.05 0.08 -0.20 0.33 0.08 -0.17 0.25 9 1 -0.03 -0.02 -0.07 0.21 0.05 0.34 0.13 0.04 0.27 10 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 11 1 -0.02 0.01 -0.01 -0.01 -0.02 -0.00 0.18 0.17 0.09 12 1 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.24 0.04 -0.00 13 1 -0.02 0.01 0.01 0.01 0.02 -0.00 0.18 0.17 -0.09 14 6 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.04 0.08 0.00 15 6 -0.09 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 16 1 0.19 0.08 -0.00 0.00 0.00 -0.13 -0.03 -0.04 -0.00 17 1 0.50 0.11 0.39 -0.00 0.08 -0.01 0.18 0.08 0.13 18 1 0.50 0.11 -0.39 0.00 -0.08 -0.01 0.18 0.08 -0.13 19 8 -0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 20 1 -0.26 -0.01 0.00 -0.00 -0.00 0.01 0.30 0.02 -0.00 31 32 33 A' A" A' Frequencies -- 1442.2474 1462.1467 1463.4908 Red. masses -- 1.4933 1.0481 1.6314 Frc consts -- 1.8301 1.3202 2.0587 IR Inten -- 43.6799 29.7911 126.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 2 6 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.04 -0.00 -0.06 3 1 0.04 0.10 0.01 -0.09 0.03 0.05 -0.28 0.07 0.16 4 1 0.05 -0.01 0.04 0.04 0.01 0.06 -0.14 -0.03 0.26 5 1 -0.04 0.04 -0.01 0.02 -0.04 0.09 -0.01 0.07 0.29 6 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.04 -0.00 0.06 7 1 0.04 0.10 -0.01 0.09 -0.03 0.05 -0.28 0.07 -0.16 8 1 -0.04 0.04 0.01 -0.02 0.04 0.09 -0.01 0.07 -0.29 9 1 0.05 -0.01 -0.04 -0.04 -0.01 0.06 -0.14 -0.03 -0.26 10 6 -0.10 -0.07 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.00 11 1 0.29 0.35 0.15 0.00 0.01 -0.00 0.22 0.16 0.13 12 1 0.50 0.07 0.00 0.00 -0.00 -0.01 0.25 0.04 -0.00 13 1 0.29 0.35 -0.15 -0.00 -0.01 -0.00 0.22 0.16 -0.13 14 6 -0.04 -0.12 -0.00 0.00 0.00 -0.03 0.12 0.11 0.00 15 6 0.04 0.06 -0.00 -0.00 0.00 -0.05 -0.03 -0.04 0.00 16 1 -0.03 0.03 0.00 -0.00 -0.00 0.69 -0.09 -0.07 -0.00 17 1 -0.11 -0.13 -0.07 0.01 -0.48 0.05 0.02 -0.00 0.02 18 1 -0.11 -0.13 0.07 -0.01 0.48 0.05 0.02 -0.00 -0.02 19 8 0.03 0.03 0.00 -0.00 -0.00 0.00 -0.08 -0.02 -0.00 20 1 -0.36 -0.02 0.00 0.00 0.00 -0.00 0.33 0.04 -0.00 34 35 36 A' A" A" Frequencies -- 1478.3292 1502.6292 1506.8318 Red. masses -- 1.3037 1.0464 1.0447 Frc consts -- 1.6787 1.3920 1.3975 IR Inten -- 114.5573 0.0540 0.0945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.01 -0.04 0.01 3 1 -0.01 -0.04 -0.01 -0.14 0.19 0.11 0.28 0.41 -0.02 4 1 -0.11 -0.02 -0.01 0.40 0.06 0.16 0.00 -0.03 0.29 5 1 -0.03 0.08 0.03 0.15 -0.35 0.04 -0.10 0.16 -0.35 6 6 0.01 -0.00 0.00 0.03 -0.01 -0.02 0.01 0.04 0.01 7 1 -0.01 -0.04 0.01 0.14 -0.19 0.11 -0.28 -0.41 -0.02 8 1 -0.03 0.08 -0.03 -0.15 0.35 0.04 0.10 -0.16 -0.35 9 1 -0.11 -0.02 0.01 -0.40 -0.06 0.16 -0.00 0.03 0.29 10 6 -0.02 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 11 1 0.11 0.03 0.08 0.02 0.20 -0.02 -0.01 0.01 -0.00 12 1 0.07 0.01 -0.00 0.00 0.00 -0.29 -0.00 -0.00 -0.02 13 1 0.11 0.03 -0.08 -0.02 -0.20 -0.02 0.01 -0.01 -0.00 14 6 -0.09 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.03 -0.09 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 16 1 0.62 0.19 0.00 0.00 0.00 -0.11 -0.00 -0.00 0.05 17 1 -0.12 0.45 -0.15 0.00 0.08 -0.01 -0.00 -0.04 0.00 18 1 -0.12 0.45 0.15 -0.00 -0.08 -0.01 0.00 0.04 0.00 19 8 0.07 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 37 38 39 A' A' A" Frequencies -- 1507.5778 1520.9674 1523.8818 Red. masses -- 1.0443 1.0576 1.0443 Frc consts -- 1.3985 1.4416 1.4289 IR Inten -- 0.6184 14.2695 15.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.03 2 6 0.01 -0.02 0.01 -0.03 -0.01 -0.02 -0.01 0.00 -0.00 3 1 0.19 0.10 -0.06 -0.04 0.33 0.11 -0.05 0.09 0.05 4 1 -0.17 -0.04 0.05 0.40 0.04 0.24 0.18 0.03 0.07 5 1 -0.11 0.22 -0.17 0.12 -0.29 -0.12 0.07 -0.16 -0.01 6 6 0.01 -0.02 -0.01 -0.03 -0.01 0.02 0.01 -0.00 -0.00 7 1 0.19 0.10 0.06 -0.04 0.33 -0.11 0.05 -0.09 0.05 8 1 -0.11 0.22 0.17 0.12 -0.29 0.12 -0.07 0.16 -0.01 9 1 -0.17 -0.04 -0.05 0.40 0.04 -0.24 -0.18 -0.03 0.07 10 6 -0.02 0.04 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.05 11 1 0.33 -0.26 0.30 0.11 -0.09 0.10 -0.05 -0.45 0.05 12 1 -0.31 -0.04 0.00 -0.12 -0.01 0.00 0.00 0.00 0.65 13 1 0.33 -0.26 -0.30 0.11 -0.09 -0.10 0.05 0.45 0.05 14 6 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 15 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 16 1 -0.10 -0.03 -0.00 0.07 0.02 -0.00 0.00 0.00 -0.03 17 1 0.02 -0.06 0.02 -0.00 0.06 -0.01 0.00 0.02 -0.00 18 1 0.02 -0.06 -0.02 -0.00 0.06 0.01 -0.00 -0.02 -0.00 19 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 20 1 0.02 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 40 41 42 A' A' A' Frequencies -- 1539.2703 1582.8604 3068.4336 Red. masses -- 1.1217 2.8560 1.0343 Frc consts -- 1.5658 4.2159 5.7374 IR Inten -- 42.2464 149.9193 25.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 0.05 0.00 0.00 0.00 -0.00 2 6 0.01 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 3 1 -0.26 -0.28 0.05 0.02 -0.09 -0.03 -0.14 0.08 -0.24 4 1 0.09 0.03 -0.23 0.08 0.02 -0.14 0.03 -0.26 0.00 5 1 0.09 -0.18 0.31 0.03 -0.08 -0.01 0.22 0.11 0.01 6 6 0.01 0.02 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 7 1 -0.26 -0.28 -0.05 0.02 -0.09 0.03 -0.14 0.08 0.24 8 1 0.09 -0.18 -0.31 0.03 -0.08 0.01 0.22 0.11 -0.01 9 1 0.09 0.03 0.23 0.08 0.02 0.14 0.03 -0.26 -0.00 10 6 -0.02 0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.00 11 1 0.22 -0.14 0.20 0.06 -0.11 0.06 0.23 -0.09 -0.36 12 1 -0.22 -0.04 -0.00 -0.21 -0.05 -0.00 -0.09 0.39 0.00 13 1 0.22 -0.14 -0.20 0.06 -0.11 -0.06 0.23 -0.09 0.36 14 6 -0.05 -0.02 0.00 0.31 -0.14 0.00 0.00 -0.00 0.00 15 6 0.01 0.02 -0.00 -0.05 -0.03 -0.00 0.01 0.00 -0.00 16 1 -0.07 -0.01 -0.00 0.50 0.18 -0.00 0.03 -0.07 0.00 17 1 0.05 -0.04 0.04 -0.27 0.15 -0.20 -0.06 0.01 0.08 18 1 0.05 -0.04 -0.04 -0.27 0.15 0.20 -0.06 0.01 -0.08 19 8 0.03 -0.00 -0.00 -0.15 0.07 0.00 -0.00 0.00 0.00 20 1 -0.04 -0.01 0.00 -0.33 0.05 -0.00 0.00 0.00 -0.00 43 44 45 A" A' A' Frequencies -- 3068.7485 3073.0661 3075.0849 Red. masses -- 1.0335 1.0363 1.0358 Frc consts -- 5.7343 5.7661 5.7710 IR Inten -- 21.9917 5.5072 12.7278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.02 3 1 0.21 -0.12 0.35 -0.08 0.04 -0.13 0.15 -0.08 0.25 4 1 -0.05 0.40 -0.00 0.02 -0.15 -0.00 -0.03 0.26 -0.00 5 1 -0.35 -0.17 -0.01 0.14 0.07 0.00 -0.21 -0.10 -0.01 6 6 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.02 7 1 -0.21 0.12 0.35 -0.08 0.04 0.13 0.15 -0.08 -0.25 8 1 0.35 0.17 -0.01 0.14 0.07 -0.00 -0.21 -0.10 0.01 9 1 0.05 -0.40 -0.00 0.02 -0.15 0.00 -0.03 0.26 0.00 10 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 11 1 0.00 -0.00 -0.01 -0.16 0.06 0.25 0.14 -0.06 -0.22 12 1 -0.00 0.00 0.00 0.06 -0.26 0.00 -0.06 0.23 -0.00 13 1 -0.00 0.00 -0.01 -0.16 0.06 -0.25 0.14 -0.06 0.22 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.04 0.02 -0.00 0.03 0.01 -0.00 16 1 -0.00 0.00 0.00 0.13 -0.33 0.00 0.10 -0.26 -0.00 17 1 0.01 -0.00 -0.02 -0.28 0.06 0.39 -0.22 0.05 0.31 18 1 -0.01 0.00 -0.02 -0.28 0.06 -0.39 -0.22 0.05 -0.31 19 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -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 -- 3134.4426 3144.1140 3146.0898 Red. masses -- 1.0981 1.1043 1.1045 Frc consts -- 6.3562 6.4319 6.4411 IR Inten -- 4.2687 10.3457 0.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.03 3 1 0.04 -0.02 0.07 -0.07 0.04 -0.12 0.18 -0.10 0.31 4 1 -0.01 0.04 -0.00 -0.02 0.18 0.00 0.04 -0.38 -0.01 5 1 0.08 0.04 0.00 0.01 0.00 0.00 0.02 0.02 -0.00 6 6 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.04 0.03 7 1 -0.04 0.02 0.07 0.07 -0.04 -0.12 0.18 -0.10 -0.31 8 1 -0.08 -0.04 0.00 -0.01 -0.00 0.00 0.02 0.02 0.00 9 1 0.01 -0.04 -0.00 0.02 -0.18 0.00 0.04 -0.38 0.01 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.03 -0.05 0.00 11 1 0.00 -0.00 -0.01 -0.37 0.14 0.53 -0.13 0.04 0.20 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.12 0.53 0.00 13 1 -0.00 0.00 -0.01 0.37 -0.14 0.53 -0.13 0.04 -0.20 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.42 0.09 0.55 -0.01 0.00 0.01 0.00 -0.00 -0.00 18 1 0.42 -0.09 0.55 0.01 -0.00 0.01 0.00 -0.00 0.00 19 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A" A' A" Frequencies -- 3146.8864 3150.6326 3152.3193 Red. masses -- 1.1044 1.1036 1.1046 Frc consts -- 6.4436 6.4542 6.4669 IR Inten -- 27.7916 31.1229 6.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.02 -0.05 0.03 0.02 -0.03 0.02 -0.05 -0.03 -0.02 3 1 -0.21 0.11 -0.36 -0.16 0.09 -0.28 0.15 -0.09 0.26 4 1 -0.06 0.50 0.01 -0.03 0.30 0.01 -0.04 0.20 -0.00 5 1 0.06 0.02 0.01 -0.07 -0.04 0.00 0.52 0.26 0.01 6 6 -0.02 0.05 0.03 0.02 -0.03 -0.02 0.05 0.03 -0.02 7 1 0.21 -0.11 -0.36 -0.16 0.09 0.28 -0.15 0.09 0.26 8 1 -0.06 -0.02 0.01 -0.07 -0.04 -0.00 -0.52 -0.26 0.01 9 1 0.06 -0.50 0.01 -0.03 0.30 -0.01 0.04 -0.20 -0.00 10 6 0.00 -0.00 0.03 0.04 -0.06 0.00 0.00 -0.00 -0.00 11 1 0.13 -0.05 -0.19 -0.15 0.05 0.24 -0.01 0.00 0.01 12 1 -0.00 0.00 0.01 -0.14 0.62 0.00 -0.00 0.00 -0.00 13 1 -0.13 0.05 -0.19 -0.15 0.05 -0.24 0.01 -0.00 0.01 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 16 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 17 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.08 -0.02 -0.10 18 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.08 0.02 -0.10 19 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3155.6932 3176.9208 3601.8053 Red. masses -- 1.1039 1.1050 1.0661 Frc consts -- 6.4767 6.5708 8.1491 IR Inten -- 41.9608 3.1285 246.4038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 3 1 0.10 -0.07 0.18 -0.01 0.01 -0.02 0.00 -0.00 0.00 4 1 -0.05 0.31 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 1 0.53 0.26 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 6 6 -0.05 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.10 -0.07 -0.18 -0.01 0.01 0.02 0.00 -0.00 -0.00 8 1 0.53 0.26 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 9 1 -0.05 0.31 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.01 0.00 0.06 -0.08 -0.00 -0.00 0.00 0.00 16 1 -0.02 0.07 -0.00 -0.32 0.83 -0.00 0.01 -0.02 0.00 17 1 0.00 -0.00 0.00 -0.18 0.03 0.26 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.18 0.03 -0.26 0.00 -0.00 0.00 19 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.00 20 1 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.13 0.99 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 579.438787 796.301912 961.868189 X -0.089779 0.995962 -0.000000 Y 0.995962 0.089779 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14948 0.10877 0.09005 Rotational constants (GHZ): 3.11464 2.26640 1.87629 1 imaginary frequencies ignored. Zero-point vibrational energy 478451.1 (Joules/Mol) 114.35257 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.37 249.03 355.85 361.67 396.86 (Kelvin) 417.08 489.71 517.19 541.03 679.75 778.56 875.48 989.37 1060.12 1219.65 1349.97 1370.07 1409.10 1423.56 1464.67 1547.14 1552.95 1626.72 1742.04 1781.16 1815.44 1994.44 2043.00 2050.18 2075.07 2103.70 2105.64 2126.99 2161.95 2167.99 2169.07 2188.33 2192.53 2214.67 2277.38 4414.79 4415.24 4421.46 4424.36 4509.76 4523.68 4526.52 4527.67 4533.06 4535.48 4540.34 4570.88 5182.19 Zero-point correction= 0.182232 (Hartree/Particle) Thermal correction to Energy= 0.190688 Thermal correction to Enthalpy= 0.191632 Thermal correction to Gibbs Free Energy= 0.149930 Sum of electronic and zero-point Energies= -311.328001 Sum of electronic and thermal Energies= -311.319546 Sum of electronic and thermal Enthalpies= -311.318602 Sum of electronic and thermal Free Energies= -311.360303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.658 31.659 87.768 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.586 Vibrational 117.881 25.697 20.431 Vibration 1 0.596 1.976 4.648 Vibration 2 0.627 1.876 2.402 Vibration 3 0.661 1.767 1.750 Vibration 4 0.663 1.760 1.721 Vibration 5 0.677 1.718 1.559 Vibration 6 0.686 1.693 1.475 Vibration 7 0.720 1.595 1.210 Vibration 8 0.734 1.556 1.124 Vibration 9 0.747 1.521 1.055 Vibration 10 0.829 1.311 0.731 Vibration 11 0.896 1.159 0.563 Vibration 12 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.108866D-68 -68.963109 -158.793426 Total V=0 0.720960D+15 14.857911 34.211605 Vib (Bot) 0.114258D-81 -81.942114 -188.678689 Vib (Bot) 1 0.379356D+01 0.579047 1.333305 Vib (Bot) 2 0.116314D+01 0.065634 0.151127 Vib (Bot) 3 0.790106D+00 -0.102314 -0.235588 Vib (Bot) 4 0.775910D+00 -0.110189 -0.253719 Vib (Bot) 5 0.698555D+00 -0.155799 -0.358741 Vib (Bot) 6 0.659727D+00 -0.180636 -0.415930 Vib (Bot) 7 0.545422D+00 -0.263267 -0.606195 Vib (Bot) 8 0.510080D+00 -0.292362 -0.673187 Vib (Bot) 9 0.482152D+00 -0.316816 -0.729496 Vib (Bot) 10 0.356284D+00 -0.448204 -1.032029 Vib (Bot) 11 0.292477D+00 -0.533908 -1.229368 Vib (Bot) 12 0.243250D+00 -0.613948 -1.413667 Vib (V=0) 0.756669D+02 1.878906 4.326341 Vib (V=0) 1 0.432637D+01 0.636124 1.464729 Vib (V=0) 2 0.176606D+01 0.247005 0.568750 Vib (V=0) 3 0.143502D+01 0.156859 0.361181 Vib (V=0) 4 0.142306D+01 0.153223 0.352808 Vib (V=0) 5 0.135906D+01 0.133238 0.306791 Vib (V=0) 6 0.132779D+01 0.123130 0.283517 Vib (V=0) 7 0.123992D+01 0.093395 0.215049 Vib (V=0) 8 0.121427D+01 0.084315 0.194143 Vib (V=0) 9 0.119460D+01 0.077223 0.177812 Vib (V=0) 10 0.111395D+01 0.046867 0.107915 Vib (V=0) 11 0.107926D+01 0.033126 0.076276 Vib (V=0) 12 0.105603D+01 0.023677 0.054517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.399539D+08 7.601559 17.503236 Rotational 0.238477D+06 5.377446 12.382027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025556 -0.000099893 0.000022472 2 6 -0.000028647 0.000039315 0.000041754 3 1 -0.000001835 0.000005344 0.000006533 4 1 0.000022413 -0.000017662 0.000015263 5 1 0.000008564 -0.000009818 0.000009088 6 6 -0.000050452 0.000037982 0.000011031 7 1 -0.000006985 0.000005029 -0.000000723 8 1 -0.000005333 -0.000010668 -0.000010493 9 1 -0.000006252 -0.000019414 -0.000025125 10 6 0.000050572 0.000031955 -0.000037279 11 1 -0.000004897 0.000010969 -0.000002439 12 1 -0.000017311 -0.000026451 0.000013434 13 1 0.000000231 0.000011283 0.000004785 14 6 0.000129324 0.000144889 -0.000098071 15 6 -0.000118721 -0.000109431 0.000089007 16 1 0.000020718 0.000041940 -0.000016524 17 1 0.000064108 0.000028434 -0.000016915 18 1 0.000035996 0.000026715 -0.000056525 19 8 -0.000082873 -0.000095105 0.000062943 20 1 0.000016935 0.000004586 -0.000012218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144889 RMS 0.000048834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103863 RMS 0.000026852 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 --- -0.00367 0.00047 0.00178 0.00298 0.00379 Eigenvalues --- 0.02394 0.02691 0.03900 0.04417 0.04601 Eigenvalues --- 0.04632 0.04711 0.04743 0.04859 0.04903 Eigenvalues --- 0.05111 0.05288 0.06037 0.11433 0.12095 Eigenvalues --- 0.12233 0.12589 0.12662 0.12941 0.13661 Eigenvalues --- 0.14737 0.14923 0.15082 0.15739 0.15987 Eigenvalues --- 0.17717 0.18017 0.18388 0.21690 0.25227 Eigenvalues --- 0.26473 0.27205 0.29107 0.33761 0.34234 Eigenvalues --- 0.34276 0.34312 0.34325 0.34392 0.34495 Eigenvalues --- 0.34577 0.34840 0.35127 0.35136 0.35345 Eigenvalues --- 0.35403 0.37139 0.46881 0.63654 Eigenvalue 1 is -3.67D-03 should be greater than 0.000000 Eigenvector: D28 D30 D29 D31 D32 1 0.36211 0.36211 0.36005 0.36005 0.31325 D33 D38 D39 D35 D36 1 0.31120 0.21396 0.21396 0.21182 0.21182 Angle between quadratic step and forces= 40.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026735 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 0.00007 0.00000 0.00021 0.00021 2.94360 R2 2.94340 0.00007 0.00000 0.00021 0.00021 2.94360 R3 2.90840 0.00005 0.00000 0.00024 0.00024 2.90864 R4 2.83264 0.00001 0.00000 -0.00006 -0.00006 2.83258 R5 2.06735 0.00000 0.00000 0.00001 0.00001 2.06736 R6 2.06681 -0.00002 0.00000 -0.00007 -0.00007 2.06675 R7 2.06520 0.00001 0.00000 0.00001 0.00001 2.06522 R8 2.06735 0.00000 0.00000 0.00001 0.00001 2.06736 R9 2.06520 0.00001 0.00000 0.00001 0.00001 2.06522 R10 2.06681 -0.00002 0.00000 -0.00007 -0.00007 2.06675 R11 2.06695 0.00000 0.00000 0.00000 0.00000 2.06696 R12 2.06618 -0.00001 0.00000 -0.00002 -0.00002 2.06616 R13 2.06695 0.00000 0.00000 0.00000 0.00000 2.06696 R14 2.79866 0.00002 0.00000 0.00030 0.00030 2.79896 R15 2.41947 -0.00010 0.00000 -0.00023 -0.00023 2.41923 R16 2.06319 -0.00001 0.00000 -0.00001 -0.00001 2.06317 R17 2.07064 -0.00002 0.00000 -0.00009 -0.00009 2.07055 R18 2.07064 -0.00002 0.00000 -0.00009 -0.00009 2.07055 R19 1.85687 0.00001 0.00000 0.00001 0.00001 1.85688 A1 1.90539 0.00001 0.00000 0.00018 0.00018 1.90558 A2 1.92061 -0.00001 0.00000 -0.00013 -0.00013 1.92048 A3 1.88410 0.00000 0.00000 0.00009 0.00009 1.88419 A4 1.92061 -0.00001 0.00000 -0.00013 -0.00013 1.92048 A5 1.88410 0.00000 0.00000 0.00009 0.00009 1.88419 A6 1.94799 -0.00000 0.00000 -0.00009 -0.00009 1.94790 A7 1.94717 -0.00000 0.00000 -0.00009 -0.00009 1.94707 A8 1.87586 0.00003 0.00000 0.00018 0.00018 1.87605 A9 1.95853 0.00001 0.00000 0.00006 0.00006 1.95859 A10 1.88909 -0.00002 0.00000 -0.00016 -0.00016 1.88893 A11 1.90444 -0.00001 0.00000 -0.00009 -0.00009 1.90435 A12 1.88636 -0.00001 0.00000 0.00009 0.00009 1.88645 A13 1.94717 -0.00000 0.00000 -0.00009 -0.00009 1.94707 A14 1.95853 0.00001 0.00000 0.00006 0.00006 1.95859 A15 1.87586 0.00003 0.00000 0.00018 0.00018 1.87605 A16 1.90444 -0.00001 0.00000 -0.00009 -0.00009 1.90435 A17 1.88909 -0.00002 0.00000 -0.00016 -0.00016 1.88893 A18 1.88636 -0.00001 0.00000 0.00009 0.00009 1.88645 A19 1.94906 0.00002 0.00000 0.00009 0.00009 1.94916 A20 1.89435 -0.00005 0.00000 -0.00036 -0.00036 1.89399 A21 1.94906 0.00002 0.00000 0.00009 0.00009 1.94916 A22 1.88850 0.00001 0.00000 0.00003 0.00003 1.88853 A23 1.89253 -0.00001 0.00000 0.00012 0.00012 1.89265 A24 1.88850 0.00001 0.00000 0.00003 0.00003 1.88853 A25 2.16562 -0.00004 0.00000 -0.00022 -0.00022 2.16540 A26 2.02285 0.00010 0.00000 0.00038 0.00038 2.02322 A27 2.09472 -0.00007 0.00000 -0.00016 -0.00016 2.09456 A28 1.96024 -0.00006 0.00000 -0.00058 -0.00058 1.95966 A29 1.91158 -0.00004 0.00000 -0.00022 -0.00022 1.91135 A30 1.91158 -0.00004 0.00000 -0.00022 -0.00022 1.91135 A31 1.90919 0.00003 0.00000 0.00003 0.00003 1.90922 A32 1.90919 0.00003 0.00000 0.00003 0.00003 1.90922 A33 1.85932 0.00008 0.00000 0.00105 0.00105 1.86037 A34 1.98309 0.00003 0.00000 0.00021 0.00021 1.98330 D1 3.08053 0.00001 0.00000 0.00018 0.00018 3.08072 D2 -1.13434 0.00000 0.00000 0.00005 0.00005 -1.13429 D3 0.93719 0.00001 0.00000 0.00032 0.00032 0.93751 D4 -1.09310 0.00000 0.00000 0.00006 0.00006 -1.09304 D5 0.97521 -0.00001 0.00000 -0.00008 -0.00008 0.97514 D6 3.04674 0.00001 0.00000 0.00019 0.00019 3.04694 D7 1.03666 -0.00001 0.00000 -0.00008 -0.00008 1.03659 D8 3.10497 -0.00001 0.00000 -0.00021 -0.00021 3.10476 D9 -1.10668 -0.00000 0.00000 0.00006 0.00006 -1.10662 D10 -3.08053 -0.00001 0.00000 -0.00018 -0.00018 -3.08072 D11 -0.93719 -0.00001 0.00000 -0.00032 -0.00032 -0.93751 D12 1.13434 -0.00000 0.00000 -0.00005 -0.00005 1.13429 D13 1.09310 -0.00000 0.00000 -0.00006 -0.00006 1.09304 D14 -3.04674 -0.00001 0.00000 -0.00019 -0.00019 -3.04694 D15 -0.97521 0.00001 0.00000 0.00008 0.00008 -0.97514 D16 -1.03666 0.00001 0.00000 0.00008 0.00008 -1.03659 D17 1.10668 0.00000 0.00000 -0.00006 -0.00006 1.10662 D18 -3.10497 0.00001 0.00000 0.00021 0.00021 -3.10476 D19 -3.13057 0.00001 0.00000 0.00011 0.00011 -3.13046 D20 -1.05020 -0.00000 0.00000 -0.00003 -0.00003 -1.05023 D21 1.03018 -0.00001 0.00000 -0.00017 -0.00017 1.03001 D22 -1.03018 0.00001 0.00000 0.00017 0.00017 -1.03001 D23 1.05020 0.00000 0.00000 0.00003 0.00003 1.05023 D24 3.13057 -0.00001 0.00000 -0.00011 -0.00011 3.13046 D25 1.06122 0.00001 0.00000 0.00014 0.00014 1.06136 D26 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 -1.06122 -0.00001 0.00000 -0.00014 -0.00014 -1.06136 D28 1.02880 0.00001 0.00000 0.00016 0.00016 1.02896 D29 -2.11279 0.00001 0.00000 0.00016 0.00016 -2.11263 D30 -1.02880 -0.00001 0.00000 -0.00016 -0.00016 -1.02896 D31 2.11279 -0.00001 0.00000 -0.00016 -0.00016 2.11263 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D35 -1.01658 -0.00003 0.00000 -0.00051 -0.00051 -1.01709 D36 1.01658 0.00003 0.00000 0.00051 0.00051 1.01709 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 2.12501 -0.00003 0.00000 -0.00051 -0.00051 2.12451 D39 -2.12501 0.00003 0.00000 0.00051 0.00051 -2.12451 D40 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.052937D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5576 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.5391 -DE/DX = 0.0 ! ! R4 R(1,14) 1.499 -DE/DX = 0.0 ! ! R5 R(2,3) 1.094 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,7) 1.094 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0937 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0938 -DE/DX = 0.0 ! ! R14 R(14,15) 1.481 -DE/DX = 0.0 ! ! R15 R(14,19) 1.2803 -DE/DX = -0.0001 ! ! R16 R(15,16) 1.0918 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1709 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.0428 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.9508 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.0428 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9508 -DE/DX = 0.0 ! ! A6 A(10,1,14) 111.6116 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5643 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.4791 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.2154 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.237 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.1162 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0805 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5643 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.2154 -DE/DX = 0.0 ! ! A15 A(1,6,9) 107.4791 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1162 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.237 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0805 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6732 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.5384 -DE/DX = -0.0001 ! ! A21 A(1,10,13) 111.6732 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.2028 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.4341 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2028 -DE/DX = 0.0 ! ! A25 A(1,14,15) 124.0807 -DE/DX = 0.0 ! ! A26 A(1,14,19) 115.9005 -DE/DX = 0.0001 ! ! A27 A(15,14,19) 120.0188 -DE/DX = -0.0001 ! ! A28 A(14,15,16) 112.3136 -DE/DX = -0.0001 ! ! A29 A(14,15,17) 109.5252 -DE/DX = 0.0 ! ! A30 A(14,15,18) 109.5252 -DE/DX = 0.0 ! ! A31 A(16,15,17) 109.3887 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.3887 -DE/DX = 0.0 ! ! A33 A(17,15,18) 106.531 -DE/DX = 0.0001 ! ! A34 A(14,19,20) 113.6227 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.5015 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -64.9931 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.697 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -62.6299 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 55.8755 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 174.5656 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.3963 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 177.9017 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -63.4082 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.5015 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -53.697 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 64.9931 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 62.6299 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -174.5656 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -55.8755 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.3963 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 63.4082 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.9017 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.3684 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.1718 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.0249 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -59.0249 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 60.1718 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 179.3684 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.8033 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.8033 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 58.9461 -DE/DX = 0.0 ! ! D29 D(2,1,14,19) -121.0539 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -58.9461 -DE/DX = 0.0 ! ! D31 D(6,1,14,19) 121.0539 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D33 D(10,1,14,19) 0.0 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(1,14,15,17) -58.2458 -DE/DX = 0.0 ! ! D36 D(1,14,15,18) 58.2458 -DE/DX = 0.0 ! ! D37 D(19,14,15,16) 0.0 -DE/DX = 0.0 ! ! D38 D(19,14,15,17) 121.7542 -DE/DX = 0.0 ! ! D39 D(19,14,15,18) -121.7542 -DE/DX = 0.0 ! ! D40 D(1,14,19,20) 180.0 -DE/DX = 0.0 ! ! D41 D(15,14,19,20) 0.0 -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 0.200269D+01 0.509032D+01 0.169795D+02 x 0.692233D+00 0.175948D+01 0.586900D+01 y -0.183359D+01 -0.466052D+01 -0.155458D+02 z -0.411734D+00 -0.104652D+01 -0.349082D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.814715D+02 0.120728D+02 0.134328D+02 aniso 0.155298D+02 0.230128D+01 0.256052D+01 xx 0.820679D+02 0.121612D+02 0.135312D+02 yx -0.283443D+01 -0.420019D+00 -0.467334D+00 yy 0.855176D+02 0.126724D+02 0.141000D+02 zx -0.715610D+01 -0.106043D+01 -0.117988D+01 zy 0.141696D+01 0.209971D+00 0.233625D+00 zz 0.768289D+02 0.113849D+02 0.126674D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 1.01739142 2.69486647 -0.60513452 1 3.01214467 2.88586060 -0.09678436 1 0.83913059 2.98235275 -2.64407813 1 -0.06771502 4.17131063 0.34761074 6 -2.87861073 -0.10483708 -0.60513452 1 -3.69578610 -1.93452112 -0.09678436 1 -3.93190515 1.39446751 0.34761074 1 -3.09423573 0.15579897 -2.64407813 6 1.42402507 -1.98164007 -1.58241298 1 0.73361216 -3.89425767 -1.21156854 1 1.12368641 -1.56369581 -3.58347229 1 3.45695510 -1.93723799 -1.21156854 6 0.32533147 -0.45272368 2.77723889 6 -0.82078208 1.14218119 4.77102543 1 -0.34806979 0.48436580 6.66853888 1 -0.18359427 3.09913830 4.54329184 1 -2.87876216 1.16236548 4.54329184 8 1.69195535 -2.35448560 3.38506873 1 1.86282506 -2.59226390 5.21870808 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200269D+01 0.509032D+01 0.169795D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.200269D+01 0.509032D+01 0.169795D+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 0.814715D+02 0.120728D+02 0.134328D+02 aniso 0.155298D+02 0.230128D+01 0.256052D+01 xx 0.761394D+02 0.112827D+02 0.125537D+02 yx -0.602247D+01 -0.892438D+00 -0.992971D+00 yy 0.801923D+02 0.118833D+02 0.132219D+02 zx 0.156951D+01 0.232577D+00 0.258777D+00 zy -0.218409D+01 -0.323648D+00 -0.360107D+00 zz 0.880827D+02 0.130525D+02 0.145229D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\03-Au g-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C6H13O(+1) protonated pinacolone syn\\1,1\C,0.,0.,0.\C,0.,0. ,1.557577937\H,1.017421158,0.,1.9596712724\H,-0.4978633632,0.916743862 1,1.8860823766\H,-0.5481313207,-0.850387347,1.9707773866\C,-1.46845796 34,-0.089775483,-0.5114886138\H,-1.5108922192,-0.1545706859,-1.6027382 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0000459,0.00001222\\\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 14 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 09:43:21 2020.