Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/62215/Gau-562923.inp" -scrdir="/scratch/webmo-1704971/62215/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 562925. 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 4-Sep-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C8H9O2N isoacetaminophen Cs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 N 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 C 7 B10 8 A9 9 D8 0 C 4 B11 5 A10 6 D9 0 H 12 B12 4 A11 5 D10 0 H 11 B13 12 A12 4 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50089 B2 1.36053 B3 1.40737 B4 1.38591 B5 1.38896 B6 1.40183 B7 1.39673 B8 1.01091 B9 1.01091 B10 1.40183 B11 1.38591 B12 1.08304 B13 1.08404 B14 1.08404 B15 1.08304 B16 1.20651 B17 1.09137 B18 1.08668 B19 1.09137 A1 110.74518 A2 118.34713 A3 119.60915 A4 119.66764 A5 120.76746 A6 120.73284 A7 114.90578 A8 114.90578 A9 120.73284 A10 120.67622 A11 119.90193 A12 119.5813 A13 119.6511 A14 120.43043 A15 123.41036 A16 109.80492 A17 109.80429 A18 109.80492 D1 180. D2 -91.85402 D3 -176.50118 D4 0.05973 D5 176.86929 D6 26.27028 D7 157.0596 D8 -157.0596 D9 -0.24958 D10 -179.74347 D11 -179.92478 D12 -2.99567 D13 -179.93329 D14 0. D15 59.01911 D16 180. D17 -59.01911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 estimate D2E/DX2 ! ! R2 R(1,18) 1.0914 estimate D2E/DX2 ! ! R3 R(1,19) 1.0867 estimate D2E/DX2 ! ! R4 R(1,20) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.3605 estimate D2E/DX2 ! ! R6 R(2,17) 1.2065 estimate D2E/DX2 ! ! R7 R(3,4) 1.4074 estimate D2E/DX2 ! ! R8 R(4,5) 1.3859 estimate D2E/DX2 ! ! R9 R(4,12) 1.3859 estimate D2E/DX2 ! ! R10 R(5,6) 1.389 estimate D2E/DX2 ! ! R11 R(5,16) 1.083 estimate D2E/DX2 ! ! R12 R(6,7) 1.4018 estimate D2E/DX2 ! ! R13 R(6,15) 1.084 estimate D2E/DX2 ! ! R14 R(7,8) 1.3967 estimate D2E/DX2 ! ! R15 R(7,11) 1.4018 estimate D2E/DX2 ! ! R16 R(8,9) 1.0109 estimate D2E/DX2 ! ! R17 R(8,10) 1.0109 estimate D2E/DX2 ! ! R18 R(11,12) 1.389 estimate D2E/DX2 ! ! R19 R(11,14) 1.084 estimate D2E/DX2 ! ! R20 R(12,13) 1.083 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.8049 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.8043 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.8049 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.9297 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.5357 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.9297 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.7452 estimate D2E/DX2 ! ! A8 A(1,2,17) 125.8445 estimate D2E/DX2 ! ! A9 A(3,2,17) 123.4104 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.3471 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.6092 estimate D2E/DX2 ! ! A12 A(3,4,12) 119.6092 estimate D2E/DX2 ! ! A13 A(5,4,12) 120.6762 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.6676 estimate D2E/DX2 ! ! A15 A(4,5,16) 119.9019 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.4304 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.7675 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.5813 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.6511 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.7328 estimate D2E/DX2 ! ! A21 A(6,7,11) 118.453 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.7328 estimate D2E/DX2 ! ! A23 A(7,8,9) 114.9058 estimate D2E/DX2 ! ! A24 A(7,8,10) 114.9058 estimate D2E/DX2 ! ! A25 A(9,8,10) 111.1047 estimate D2E/DX2 ! ! A26 A(7,11,12) 120.7675 estimate D2E/DX2 ! ! A27 A(7,11,14) 119.6511 estimate D2E/DX2 ! ! A28 A(12,11,14) 119.5813 estimate D2E/DX2 ! ! A29 A(4,12,11) 119.6676 estimate D2E/DX2 ! ! A30 A(4,12,13) 119.9019 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.4304 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 59.0191 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -120.9809 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 0.0 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -59.0191 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 120.9809 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(17,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -91.854 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 91.854 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -176.5012 estimate D2E/DX2 ! ! D12 D(3,4,5,16) 3.4919 estimate D2E/DX2 ! ! D13 D(12,4,5,6) -0.2496 estimate D2E/DX2 ! ! D14 D(12,4,5,16) 179.7435 estimate D2E/DX2 ! ! D15 D(3,4,12,11) 176.5012 estimate D2E/DX2 ! ! D16 D(3,4,12,13) -3.4919 estimate D2E/DX2 ! ! D17 D(5,4,12,11) 0.2496 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -179.7435 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.0597 estimate D2E/DX2 ! ! D20 D(4,5,6,15) 179.9248 estimate D2E/DX2 ! ! D21 D(16,5,6,7) -179.9333 estimate D2E/DX2 ! ! D22 D(16,5,6,15) -0.0682 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 176.8693 estimate D2E/DX2 ! ! D24 D(5,6,7,11) 0.1247 estimate D2E/DX2 ! ! D25 D(15,6,7,8) -2.9957 estimate D2E/DX2 ! ! D26 D(15,6,7,11) -179.7403 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 26.2703 estimate D2E/DX2 ! ! D28 D(6,7,8,10) 157.0596 estimate D2E/DX2 ! ! D29 D(11,7,8,9) -157.0596 estimate D2E/DX2 ! ! D30 D(11,7,8,10) -26.2703 estimate D2E/DX2 ! ! D31 D(6,7,11,12) -0.1247 estimate D2E/DX2 ! ! D32 D(6,7,11,14) 179.7403 estimate D2E/DX2 ! ! D33 D(8,7,11,12) -176.8693 estimate D2E/DX2 ! ! D34 D(8,7,11,14) 2.9957 estimate D2E/DX2 ! ! D35 D(7,11,12,4) -0.0597 estimate D2E/DX2 ! ! D36 D(7,11,12,13) 179.9333 estimate D2E/DX2 ! ! D37 D(14,11,12,4) -179.9248 estimate D2E/DX2 ! ! D38 D(14,11,12,13) 0.0682 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= 99 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 1.500889 3 8 0 1.272324 0.000000 1.982807 4 6 0 1.458506 0.000000 3.377811 5 6 0 1.587732 1.204301 4.051387 6 6 0 1.844268 1.204446 5.416448 7 6 0 1.975421 0.000000 6.121594 8 7 0 2.297548 0.000000 7.480670 9 1 0 2.024258 0.833644 7.982964 10 1 0 2.024258 -0.833644 7.982964 11 6 0 1.844268 -1.204446 5.416448 12 6 0 1.587732 -1.204301 4.051387 13 1 0 1.488489 -2.138088 3.511784 14 1 0 1.946303 -2.147237 5.941685 15 1 0 1.946303 2.147237 5.941685 16 1 0 1.488489 2.138088 3.511784 17 8 0 -0.978008 0.000000 2.207405 18 1 0 0.528558 -0.880333 -0.369778 19 1 0 -1.022404 0.000000 -0.368175 20 1 0 0.528558 0.880333 -0.369778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355914 1.360534 0.000000 4 C 3.679246 2.376989 1.407373 0.000000 5 C 4.514972 3.236707 2.414300 1.385909 0.000000 6 C 5.847215 4.492618 3.683436 2.399071 1.388957 7 C 6.432433 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592637 4.187773 3.703264 9 H 8.277698 6.841774 6.104281 4.714071 3.973064 10 H 8.277698 6.841774 6.104281 4.714071 4.449839 11 C 5.847215 4.492618 3.683436 2.399071 2.780515 12 C 4.514972 3.236707 2.414300 1.385909 2.408602 13 H 4.372602 3.291006 2.637408 2.142491 3.387120 14 H 6.610774 5.302772 4.553854 3.379648 3.864532 15 H 6.610774 5.302772 4.553854 3.379648 2.142645 16 H 4.372602 3.291006 2.637408 2.142491 1.083041 17 O 2.414360 1.206509 2.261513 2.703045 3.381366 18 H 1.091373 2.133952 2.619700 3.960330 5.001424 19 H 1.086675 2.130425 3.285254 4.493031 5.272161 20 H 1.091373 2.133952 2.619700 3.960330 4.557796 6 7 8 9 10 6 C 0.000000 7 C 1.401828 0.000000 8 N 2.432523 1.396730 0.000000 9 H 2.599403 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408892 1.401828 2.432523 3.282257 2.599403 12 C 2.780515 2.426190 3.703264 4.449839 3.973064 13 H 3.863529 3.408758 4.580180 5.395339 4.688290 14 H 3.394122 2.154958 2.665047 3.613661 2.428667 15 H 1.084039 2.154958 2.665047 2.428667 3.613661 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440032 4.903429 6.207785 6.562442 6.562442 18 H 6.289499 6.708674 8.095298 8.656970 8.485728 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942773 6.708674 8.095298 8.485728 8.656970 11 12 13 14 15 11 C 0.000000 12 C 1.388957 0.000000 13 H 2.150816 1.083041 0.000000 14 H 1.084039 2.142645 2.472669 0.000000 15 H 3.394122 3.864532 4.947527 4.294474 0.000000 16 H 3.863529 3.387120 4.276176 4.947527 2.472669 17 O 4.440032 3.381366 3.515172 5.206445 5.206445 18 H 5.942773 4.557796 4.191651 6.591631 7.142180 19 H 6.567371 5.272161 5.092159 7.296449 7.296449 20 H 6.289499 5.001424 5.009876 7.142180 6.591631 16 17 18 19 20 16 H 0.000000 17 O 3.515172 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092159 2.575962 1.783388 0.000000 20 H 4.191651 3.112330 1.760666 1.783388 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C4HNO2),X(C4H8)] 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 -0.429193 3.886985 -0.000000 2 6 0 -0.706402 2.411918 -0.000000 3 8 0 0.455024 1.703297 0.000000 4 6 0 0.380350 0.297906 0.000000 5 6 0 0.382946 -0.387949 1.204301 6 6 0 0.382946 -1.776906 1.204446 7 6 0 0.381605 -2.494144 0.000000 8 7 0 0.447173 -3.889334 0.000000 9 1 0 0.085813 -4.332510 0.833644 10 1 0 0.085813 -4.332510 -0.833644 11 6 0 0.382946 -1.776906 -1.204446 12 6 0 0.382946 -0.387949 -1.204301 13 1 0 0.385073 0.160700 -2.138088 14 1 0 0.386216 -2.311952 -2.147237 15 1 0 0.386216 -2.311952 2.147237 16 1 0 0.385073 0.160700 2.138088 17 8 0 -1.798075 1.898192 -0.000000 18 1 0 0.158568 4.152778 -0.880333 19 1 0 -1.366007 4.437660 -0.000000 20 1 0 0.158568 4.152778 0.880333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5267911 0.5587801 0.5357414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 139 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.4519708440 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 -0.429193 3.886985 0.000000 2 C 2 1.9255 1.100 -0.706402 2.411918 -0.000000 3 O 3 1.7500 1.100 0.455024 1.703297 0.000000 4 C 4 1.9255 1.100 0.380350 0.297906 0.000000 5 C 5 1.9255 1.100 0.382946 -0.387949 1.204301 6 C 6 1.9255 1.100 0.382946 -1.776906 1.204446 7 C 7 1.9255 1.100 0.381605 -2.494144 -0.000000 8 N 8 1.8300 1.100 0.447173 -3.889334 -0.000000 9 H 9 1.4430 1.100 0.085813 -4.332510 0.833644 10 H 10 1.4430 1.100 0.085813 -4.332510 -0.833644 11 C 11 1.9255 1.100 0.382946 -1.776906 -1.204446 12 C 12 1.9255 1.100 0.382946 -0.387949 -1.204301 13 H 13 1.4430 1.100 0.385073 0.160700 -2.138088 14 H 14 1.4430 1.100 0.386216 -2.311952 -2.147237 15 H 15 1.4430 1.100 0.386216 -2.311952 2.147237 16 H 16 1.4430 1.100 0.385073 0.160700 2.138088 17 O 17 1.7500 1.100 -1.798075 1.898192 -0.000000 18 H 18 1.4430 1.100 0.158568 4.152778 -0.880333 19 H 19 1.4430 1.100 -1.366007 4.437660 -0.000000 20 H 20 1.4430 1.100 0.158568 4.152778 0.880333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.77D-06 NBF= 216 135 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 216 135 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (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'. 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= 8813388. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 995 581. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1236 447. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -515.657340243 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (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 -- -19.18341 -19.12743 -14.32306 -10.31828 -10.23325 Alpha occ. eigenvalues -- -10.22241 -10.18424 -10.18422 -10.18219 -10.17850 Alpha occ. eigenvalues -- -10.17849 -1.12307 -1.04008 -0.92796 -0.85542 Alpha occ. eigenvalues -- -0.77602 -0.76253 -0.72972 -0.64214 -0.63418 Alpha occ. eigenvalues -- -0.57967 -0.52909 -0.52672 -0.50699 -0.49772 Alpha occ. eigenvalues -- -0.47983 -0.45468 -0.44770 -0.43276 -0.43049 Alpha occ. eigenvalues -- -0.42095 -0.39339 -0.39284 -0.38804 -0.36461 Alpha occ. eigenvalues -- -0.32700 -0.32194 -0.29785 -0.26887 -0.21919 Alpha virt. eigenvalues -- -0.02611 -0.01089 -0.00869 0.00159 0.00874 Alpha virt. eigenvalues -- 0.02462 0.02889 0.04342 0.04552 0.04698 Alpha virt. eigenvalues -- 0.05827 0.06318 0.07056 0.07935 0.08057 Alpha virt. eigenvalues -- 0.08162 0.09767 0.10520 0.11278 0.11315 Alpha virt. eigenvalues -- 0.11587 0.13242 0.13543 0.13630 0.14035 Alpha virt. eigenvalues -- 0.14804 0.15014 0.15279 0.15441 0.17081 Alpha virt. eigenvalues -- 0.18014 0.18400 0.19211 0.19452 0.19808 Alpha virt. eigenvalues -- 0.19819 0.20257 0.20838 0.21585 0.21991 Alpha virt. eigenvalues -- 0.22586 0.22806 0.22818 0.23653 0.24249 Alpha virt. eigenvalues -- 0.25064 0.25572 0.25696 0.26600 0.27185 Alpha virt. eigenvalues -- 0.27377 0.29241 0.30328 0.30433 0.31111 Alpha virt. eigenvalues -- 0.32499 0.33381 0.33490 0.34331 0.34528 Alpha virt. eigenvalues -- 0.35092 0.36594 0.37101 0.41824 0.42489 Alpha virt. eigenvalues -- 0.42913 0.45778 0.46480 0.47409 0.49394 Alpha virt. eigenvalues -- 0.49697 0.50418 0.50756 0.52574 0.52603 Alpha virt. eigenvalues -- 0.53208 0.53705 0.55332 0.56010 0.56906 Alpha virt. eigenvalues -- 0.58785 0.59382 0.59810 0.61243 0.62235 Alpha virt. eigenvalues -- 0.63495 0.64376 0.64465 0.65490 0.66356 Alpha virt. eigenvalues -- 0.66564 0.67693 0.68160 0.69810 0.70329 Alpha virt. eigenvalues -- 0.70635 0.74010 0.74347 0.75605 0.75729 Alpha virt. eigenvalues -- 0.76580 0.76927 0.77674 0.78580 0.80487 Alpha virt. eigenvalues -- 0.81425 0.82101 0.82982 0.83052 0.83830 Alpha virt. eigenvalues -- 0.84699 0.85141 0.86278 0.87303 0.88067 Alpha virt. eigenvalues -- 0.90307 0.90609 0.96719 0.99185 1.00209 Alpha virt. eigenvalues -- 1.03387 1.04726 1.06343 1.09361 1.09769 Alpha virt. eigenvalues -- 1.10278 1.10571 1.11278 1.12971 1.15741 Alpha virt. eigenvalues -- 1.16232 1.17012 1.21428 1.23364 1.23480 Alpha virt. eigenvalues -- 1.25113 1.25923 1.29127 1.29161 1.29914 Alpha virt. eigenvalues -- 1.31369 1.32502 1.33224 1.33821 1.34729 Alpha virt. eigenvalues -- 1.36520 1.38885 1.39221 1.44067 1.44956 Alpha virt. eigenvalues -- 1.46608 1.47048 1.50043 1.51722 1.52443 Alpha virt. eigenvalues -- 1.53536 1.57731 1.60552 1.61748 1.62432 Alpha virt. eigenvalues -- 1.67205 1.67907 1.69409 1.70329 1.72389 Alpha virt. eigenvalues -- 1.76233 1.77042 1.77899 1.82499 1.85040 Alpha virt. eigenvalues -- 1.86200 1.87077 1.89680 1.94843 1.96549 Alpha virt. eigenvalues -- 1.98594 1.99703 2.02605 2.04308 2.04566 Alpha virt. eigenvalues -- 2.12358 2.14151 2.19095 2.22792 2.23104 Alpha virt. eigenvalues -- 2.27931 2.30872 2.32835 2.33058 2.36955 Alpha virt. eigenvalues -- 2.38866 2.40125 2.47453 2.49388 2.54707 Alpha virt. eigenvalues -- 2.56145 2.59470 2.60417 2.60488 2.62567 Alpha virt. eigenvalues -- 2.65437 2.66717 2.68823 2.72351 2.73846 Alpha virt. eigenvalues -- 2.74685 2.77471 2.78394 2.79978 2.82814 Alpha virt. eigenvalues -- 2.82930 2.84168 2.85713 2.88961 2.89293 Alpha virt. eigenvalues -- 2.93342 3.00298 3.03542 3.09239 3.09920 Alpha virt. eigenvalues -- 3.10914 3.12915 3.15425 3.17117 3.17398 Alpha virt. eigenvalues -- 3.21353 3.27804 3.28385 3.29295 3.31466 Alpha virt. eigenvalues -- 3.31728 3.33428 3.35822 3.36167 3.38046 Alpha virt. eigenvalues -- 3.40077 3.42152 3.43310 3.46585 3.46594 Alpha virt. eigenvalues -- 3.47311 3.49287 3.51914 3.52538 3.56528 Alpha virt. eigenvalues -- 3.57669 3.57890 3.58728 3.60938 3.62800 Alpha virt. eigenvalues -- 3.64128 3.64566 3.68263 3.74945 3.76648 Alpha virt. eigenvalues -- 3.76905 3.77973 3.83496 3.83533 3.83846 Alpha virt. eigenvalues -- 3.90550 3.94719 3.94945 3.95392 3.99096 Alpha virt. eigenvalues -- 4.02054 4.04427 4.15970 4.20184 4.27310 Alpha virt. eigenvalues -- 4.32529 4.38818 4.52086 4.55248 4.73763 Alpha virt. eigenvalues -- 4.80216 4.86237 4.99648 5.02481 5.07508 Alpha virt. eigenvalues -- 5.09070 5.10450 5.16385 5.26218 5.32999 Alpha virt. eigenvalues -- 5.38276 5.38880 5.47609 5.82605 6.08684 Alpha virt. eigenvalues -- 6.77252 6.87146 6.96679 7.00110 7.04012 Alpha virt. eigenvalues -- 7.20829 7.21287 7.26059 7.38415 7.51290 Alpha virt. eigenvalues -- 23.63591 23.98135 23.99469 24.01779 24.04967 Alpha virt. eigenvalues -- 24.12997 24.13894 24.17882 35.71099 49.99864 Alpha virt. eigenvalues -- 50.01488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273678 0.096955 -0.133197 0.010740 -0.044984 0.027898 2 C 0.096955 4.887830 0.261815 0.001252 0.035726 -0.076011 3 O -0.133197 0.261815 8.322807 0.553523 -0.216727 -0.036370 4 C 0.010740 0.001252 0.553523 8.826515 -1.335016 0.303157 5 C -0.044984 0.035726 -0.216727 -1.335016 8.913823 -0.323366 6 C 0.027898 -0.076011 -0.036370 0.303157 -0.323366 6.737597 7 C -0.016964 -0.001577 -0.014183 -1.265075 0.676040 -0.215179 8 N 0.000545 0.000878 -0.000015 0.024536 0.045497 -0.116952 9 H -0.000004 -0.000079 -0.000015 0.001085 -0.006218 -0.034840 10 H -0.000004 -0.000079 -0.000015 0.001085 -0.004222 0.048473 11 C 0.027898 -0.076011 -0.036370 0.303157 -0.942656 0.436138 12 C -0.044984 0.035726 -0.216727 -1.335016 -1.218661 -0.942656 13 H -0.000894 -0.000183 0.002020 -0.113847 0.037521 -0.014233 14 H -0.000132 -0.000008 -0.000513 0.017598 -0.012917 -0.001589 15 H -0.000132 -0.000008 -0.000513 0.017598 -0.029842 0.490024 16 H -0.000894 -0.000183 0.002020 -0.113847 0.494758 -0.096118 17 O 0.036921 0.428463 -0.120949 0.196421 -0.098548 0.014767 18 H 0.396317 -0.026789 0.002295 -0.009105 -0.008040 -0.001207 19 H 0.461311 -0.084395 0.005841 0.004284 -0.001616 -0.000102 20 H 0.396317 -0.026789 0.002295 -0.009105 0.015068 0.001800 7 8 9 10 11 12 1 C -0.016964 0.000545 -0.000004 -0.000004 0.027898 -0.044984 2 C -0.001577 0.000878 -0.000079 -0.000079 -0.076011 0.035726 3 O -0.014183 -0.000015 -0.000015 -0.000015 -0.036370 -0.216727 4 C -1.265075 0.024536 0.001085 0.001085 0.303157 -1.335016 5 C 0.676040 0.045497 -0.006218 -0.004222 -0.942656 -1.218661 6 C -0.215179 -0.116952 -0.034840 0.048473 0.436138 -0.942656 7 C 6.031998 0.211377 -0.025785 -0.025785 -0.215179 0.676040 8 N 0.211377 6.726797 0.368166 0.368166 -0.116952 0.045497 9 H -0.025785 0.368166 0.426237 -0.030757 0.048473 -0.004222 10 H -0.025785 0.368166 -0.030757 0.426237 -0.034840 -0.006218 11 C -0.215179 -0.116952 0.048473 -0.034840 6.737597 -0.323366 12 C 0.676040 0.045497 -0.004222 -0.006218 -0.323366 8.913823 13 H 0.041798 -0.000786 0.000023 -0.000029 -0.096118 0.494758 14 H -0.120329 -0.002953 -0.000111 0.005020 0.490024 -0.029842 15 H -0.120329 -0.002953 0.005020 -0.000111 -0.001589 -0.012917 16 H 0.041798 -0.000786 -0.000029 0.000023 -0.014233 0.037521 17 O -0.017557 -0.000032 0.000001 0.000001 0.014767 -0.098548 18 H 0.000199 -0.000000 -0.000000 0.000000 0.001800 0.015068 19 H -0.000041 -0.000000 0.000000 0.000000 -0.000102 -0.001616 20 H 0.000199 -0.000000 0.000000 -0.000000 -0.001207 -0.008040 13 14 15 16 17 18 1 C -0.000894 -0.000132 -0.000132 -0.000894 0.036921 0.396317 2 C -0.000183 -0.000008 -0.000008 -0.000183 0.428463 -0.026789 3 O 0.002020 -0.000513 -0.000513 0.002020 -0.120949 0.002295 4 C -0.113847 0.017598 0.017598 -0.113847 0.196421 -0.009105 5 C 0.037521 -0.012917 -0.029842 0.494758 -0.098548 -0.008040 6 C -0.014233 -0.001589 0.490024 -0.096118 0.014767 -0.001207 7 C 0.041798 -0.120329 -0.120329 0.041798 -0.017557 0.000199 8 N -0.000786 -0.002953 -0.002953 -0.000786 -0.000032 -0.000000 9 H 0.000023 -0.000111 0.005020 -0.000029 0.000001 -0.000000 10 H -0.000029 0.005020 -0.000111 0.000023 0.000001 0.000000 11 C -0.096118 0.490024 -0.001589 -0.014233 0.014767 0.001800 12 C 0.494758 -0.029842 -0.012917 0.037521 -0.098548 0.015068 13 H 0.543635 -0.005641 0.000091 -0.000350 -0.001629 -0.000050 14 H -0.005641 0.555482 -0.000342 0.000091 -0.000017 0.000000 15 H 0.000091 -0.000342 0.555482 -0.005641 -0.000017 -0.000000 16 H -0.000350 0.000091 -0.005641 0.543635 -0.001629 0.000012 17 O -0.001629 -0.000017 -0.000017 -0.001629 8.121513 0.000397 18 H -0.000050 0.000000 -0.000000 0.000012 0.000397 0.515855 19 H 0.000007 0.000000 0.000000 0.000007 0.000245 -0.023343 20 H 0.000012 -0.000000 0.000000 -0.000050 0.000397 -0.024344 19 20 1 C 0.461311 0.396317 2 C -0.084395 -0.026789 3 O 0.005841 0.002295 4 C 0.004284 -0.009105 5 C -0.001616 0.015068 6 C -0.000102 0.001800 7 C -0.000041 0.000199 8 N -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 C -0.000102 -0.001207 12 C -0.001616 -0.008040 13 H 0.000007 0.000012 14 H 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000007 -0.000050 17 O 0.000245 0.000397 18 H -0.023343 -0.024344 19 H 0.510928 -0.023343 20 H -0.023343 0.515855 Mulliken charges: 1 1 C -0.486393 2 C 0.543466 3 O -0.377021 4 C -0.079940 5 C 0.024379 6 C -0.201233 7 C 0.358531 8 N -0.550028 9 H 0.253054 10 H 0.253054 11 C -0.201233 12 C 0.024379 13 H 0.113896 14 H 0.106179 15 H 0.106179 16 H 0.113896 17 O -0.474967 18 H 0.160935 19 H 0.151932 20 H 0.160935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012591 2 C 0.543466 3 O -0.377021 4 C -0.079940 5 C 0.138275 6 C -0.095054 7 C 0.358531 8 N -0.043921 11 C -0.095054 12 C 0.138275 17 O -0.474967 Electronic spatial extent (au): = 2131.0695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0299 Y= -1.2511 Z= -0.0000 Tot= 1.6205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2349 YY= -41.2753 ZZ= -56.0313 XY= 7.4933 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0544 YY= 16.9052 ZZ= 2.1492 XY= 7.4933 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4906 YYY= -3.0034 ZZZ= -0.0000 XYY= -21.8376 XXY= 2.5306 XXZ= -0.0000 XZZ= 0.8868 YZZ= -7.5091 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.4739 YYYY= -1743.5093 ZZZZ= -297.1022 XXXY= 220.4441 XXXZ= -0.0000 YYYX= 260.5763 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -476.5720 XXZZ= -106.0161 YYZZ= -364.0693 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 60.8731 N-N= 5.774519708440D+02 E-N=-2.359051959330D+03 KE= 5.135924796313D+02 Symmetry A' KE= 4.196438567535D+02 Symmetry A" KE= 9.394862287775D+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 -0.000054408 -0.000000000 0.000008110 2 6 0.000063129 0.000000000 0.000011658 3 8 -0.000035809 -0.000000000 -0.000037585 4 6 0.000016319 0.000000000 0.000048282 5 6 -0.000019248 -0.000025530 -0.000023903 6 6 -0.000011216 0.000020150 -0.000015396 7 6 0.000011766 0.000000000 0.000035159 8 7 -0.000008111 -0.000000000 0.000003391 9 1 -0.000002300 -0.000001962 -0.000009313 10 1 -0.000002300 0.000001962 -0.000009313 11 6 -0.000011216 -0.000020150 -0.000015396 12 6 -0.000019248 0.000025530 -0.000023903 13 1 0.000007896 -0.000008337 0.000012858 14 1 0.000006679 0.000004175 0.000005559 15 1 0.000006679 -0.000004175 0.000005559 16 1 0.000007896 0.000008337 0.000012858 17 8 -0.000013186 -0.000000000 -0.000001508 18 1 0.000024454 0.000008814 -0.000009601 19 1 0.000007772 0.000000000 0.000012084 20 1 0.000024454 -0.000008814 -0.000009601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063129 RMS 0.000018933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042487 RMS 0.000009278 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00754 0.01103 0.01594 0.01735 0.01976 Eigenvalues --- 0.02086 0.02143 0.02151 0.02171 0.02208 Eigenvalues --- 0.02214 0.02252 0.02255 0.02269 0.04427 Eigenvalues --- 0.07403 0.07523 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22968 0.23986 0.24948 Eigenvalues --- 0.24956 0.25000 0.25000 0.25000 0.32284 Eigenvalues --- 0.34654 0.34654 0.35200 0.35511 0.35511 Eigenvalues --- 0.35629 0.35629 0.42337 0.42498 0.44420 Eigenvalues --- 0.45820 0.45820 0.45900 0.46167 0.47014 Eigenvalues --- 0.47501 0.47944 0.52840 1.01619 RFO step: Lambda=-4.29853421D-08 EMin= 7.54189109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008246 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 -0.00000 0.00000 -0.00001 -0.00001 2.83626 R2 2.06240 0.00001 0.00000 0.00002 0.00002 2.06242 R3 2.05352 -0.00001 0.00000 -0.00003 -0.00003 2.05349 R4 2.06240 0.00001 0.00000 0.00002 0.00002 2.06242 R5 2.57104 -0.00004 0.00000 -0.00008 -0.00008 2.57096 R6 2.27997 0.00001 0.00000 0.00001 0.00001 2.27998 R7 2.65955 0.00002 0.00000 0.00005 0.00005 2.65960 R8 2.61899 -0.00001 0.00000 -0.00003 -0.00003 2.61896 R9 2.61899 -0.00001 0.00000 -0.00003 -0.00003 2.61896 R10 2.62475 -0.00000 0.00000 -0.00000 -0.00000 2.62475 R11 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 R12 2.64907 0.00001 0.00000 0.00002 0.00002 2.64909 R13 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R14 2.63944 -0.00002 0.00000 -0.00004 -0.00004 2.63940 R15 2.64907 0.00001 0.00000 0.00002 0.00002 2.64909 R16 1.91035 -0.00001 0.00000 -0.00001 -0.00001 1.91034 R17 1.91035 -0.00001 0.00000 -0.00001 -0.00001 1.91034 R18 2.62475 -0.00000 0.00000 -0.00000 -0.00000 2.62475 R19 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R20 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 A1 1.91646 0.00001 0.00000 0.00003 0.00003 1.91649 A2 1.91645 -0.00001 0.00000 -0.00004 -0.00004 1.91641 A3 1.91646 0.00001 0.00000 0.00003 0.00003 1.91649 A4 1.91864 0.00001 0.00000 0.00010 0.00010 1.91874 A5 1.87685 -0.00002 0.00000 -0.00023 -0.00023 1.87662 A6 1.91864 0.00001 0.00000 0.00010 0.00010 1.91874 A7 1.93287 0.00002 0.00000 0.00006 0.00006 1.93293 A8 2.19640 -0.00002 0.00000 -0.00007 -0.00007 2.19633 A9 2.15392 0.00000 0.00000 0.00001 0.00001 2.15392 A10 2.06555 -0.00002 0.00000 -0.00007 -0.00007 2.06547 A11 2.08757 -0.00000 0.00000 -0.00001 -0.00001 2.08757 A12 2.08757 -0.00000 0.00000 -0.00001 -0.00001 2.08757 A13 2.10620 0.00001 0.00000 0.00002 0.00002 2.10622 A14 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A15 2.09268 0.00002 0.00000 0.00010 0.00010 2.09279 A16 2.10191 -0.00002 0.00000 -0.00010 -0.00010 2.10180 A17 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A18 2.08709 0.00001 0.00000 0.00005 0.00005 2.08714 A19 2.08831 -0.00001 0.00000 -0.00005 -0.00005 2.08826 A20 2.10719 0.00000 0.00000 0.00001 0.00001 2.10719 A21 2.06739 -0.00001 0.00000 -0.00001 -0.00001 2.06738 A22 2.10719 0.00000 0.00000 0.00001 0.00001 2.10719 A23 2.00548 -0.00001 0.00000 -0.00006 -0.00006 2.00542 A24 2.00548 -0.00001 0.00000 -0.00006 -0.00006 2.00542 A25 1.93914 0.00001 0.00000 0.00004 0.00004 1.93918 A26 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A27 2.08831 -0.00001 0.00000 -0.00005 -0.00005 2.08826 A28 2.08709 0.00001 0.00000 0.00005 0.00005 2.08714 A29 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A30 2.09268 0.00002 0.00000 0.00010 0.00010 2.09279 A31 2.10191 -0.00002 0.00000 -0.00010 -0.00010 2.10180 D1 1.03008 -0.00001 0.00000 -0.00012 -0.00012 1.02996 D2 -2.11151 -0.00001 0.00000 -0.00012 -0.00012 -2.11164 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -1.03008 0.00001 0.00000 0.00012 0.00012 -1.02996 D6 2.11151 0.00001 0.00000 0.00012 0.00012 2.11164 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -1.60316 0.00000 0.00000 0.00003 0.00003 -1.60312 D10 1.60316 -0.00000 0.00000 -0.00003 -0.00003 1.60312 D11 -3.08053 0.00000 0.00000 0.00007 0.00007 -3.08046 D12 0.06094 -0.00000 0.00000 -0.00016 -0.00016 0.06079 D13 -0.00436 0.00000 0.00000 0.00014 0.00014 -0.00422 D14 3.13712 -0.00000 0.00000 -0.00009 -0.00009 3.13703 D15 3.08053 -0.00000 0.00000 -0.00007 -0.00007 3.08046 D16 -0.06094 0.00000 0.00000 0.00016 0.00016 -0.06079 D17 0.00436 -0.00000 0.00000 -0.00014 -0.00014 0.00422 D18 -3.13712 0.00000 0.00000 0.00009 0.00009 -3.13703 D19 0.00104 -0.00000 0.00000 -0.00005 -0.00005 0.00099 D20 3.14028 -0.00001 0.00000 -0.00023 -0.00023 3.14005 D21 -3.14043 0.00000 0.00000 0.00017 0.00017 -3.14026 D22 -0.00119 -0.00000 0.00000 -0.00001 -0.00001 -0.00120 D23 3.08695 0.00000 0.00000 0.00002 0.00002 3.08697 D24 0.00218 -0.00000 0.00000 -0.00003 -0.00003 0.00215 D25 -0.05228 0.00000 0.00000 0.00020 0.00020 -0.05209 D26 -3.13706 0.00000 0.00000 0.00015 0.00015 -3.13691 D27 0.45850 0.00000 0.00000 0.00001 0.00001 0.45851 D28 2.74121 -0.00000 0.00000 -0.00006 -0.00006 2.74115 D29 -2.74121 0.00000 0.00000 0.00006 0.00006 -2.74115 D30 -0.45850 -0.00000 0.00000 -0.00001 -0.00001 -0.45851 D31 -0.00218 0.00000 0.00000 0.00003 0.00003 -0.00215 D32 3.13706 -0.00000 0.00000 -0.00015 -0.00015 3.13691 D33 -3.08695 -0.00000 0.00000 -0.00002 -0.00002 -3.08697 D34 0.05228 -0.00000 0.00000 -0.00020 -0.00020 0.05209 D35 -0.00104 0.00000 0.00000 0.00005 0.00005 -0.00099 D36 3.14043 -0.00000 0.00000 -0.00017 -0.00017 3.14026 D37 -3.14028 0.00001 0.00000 0.00023 0.00023 -3.14005 D38 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.149263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3605 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2065 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4074 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3859 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! ! R11 R(5,16) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4018 -DE/DX = 0.0 ! ! R13 R(6,15) 1.084 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3967 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4018 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0109 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0109 -DE/DX = 0.0 ! ! R18 R(11,12) 1.389 -DE/DX = 0.0 ! ! R19 R(11,14) 1.084 -DE/DX = 0.0 ! ! R20 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.8049 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8043 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.8049 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.9297 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.5357 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.9297 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7452 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.8445 -DE/DX = 0.0 ! ! A9 A(3,2,17) 123.4104 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3471 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6092 -DE/DX = 0.0 ! ! A12 A(3,4,12) 119.6092 -DE/DX = 0.0 ! ! A13 A(5,4,12) 120.6762 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6676 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.9019 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.4304 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.7675 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.5813 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6511 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7328 -DE/DX = 0.0 ! ! A21 A(6,7,11) 118.453 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.7328 -DE/DX = 0.0 ! ! A23 A(7,8,9) 114.9058 -DE/DX = 0.0 ! ! A24 A(7,8,10) 114.9058 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.1047 -DE/DX = 0.0 ! ! A26 A(7,11,12) 120.7675 -DE/DX = 0.0 ! ! A27 A(7,11,14) 119.6511 -DE/DX = 0.0 ! ! A28 A(12,11,14) 119.5813 -DE/DX = 0.0 ! ! A29 A(4,12,11) 119.6676 -DE/DX = 0.0 ! ! A30 A(4,12,13) 119.9019 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4304 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.0191 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.9809 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.0191 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.9809 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -91.854 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 91.854 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.5012 -DE/DX = 0.0 ! ! D12 D(3,4,5,16) 3.4919 -DE/DX = 0.0 ! ! D13 D(12,4,5,6) -0.2496 -DE/DX = 0.0 ! ! D14 D(12,4,5,16) 179.7435 -DE/DX = 0.0 ! ! D15 D(3,4,12,11) 176.5012 -DE/DX = 0.0 ! ! D16 D(3,4,12,13) -3.4919 -DE/DX = 0.0 ! ! D17 D(5,4,12,11) 0.2496 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -179.7435 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0597 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 179.9248 -DE/DX = 0.0 ! ! D21 D(16,5,6,7) -179.9333 -DE/DX = 0.0 ! ! D22 D(16,5,6,15) -0.0682 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 176.8693 -DE/DX = 0.0 ! ! D24 D(5,6,7,11) 0.1247 -DE/DX = 0.0 ! ! D25 D(15,6,7,8) -2.9957 -DE/DX = 0.0 ! ! D26 D(15,6,7,11) -179.7403 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 26.2703 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) 157.0596 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) -157.0596 -DE/DX = 0.0 ! ! D30 D(11,7,8,10) -26.2703 -DE/DX = 0.0 ! ! D31 D(6,7,11,12) -0.1247 -DE/DX = 0.0 ! ! D32 D(6,7,11,14) 179.7403 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -176.8693 -DE/DX = 0.0 ! ! D34 D(8,7,11,14) 2.9957 -DE/DX = 0.0 ! ! D35 D(7,11,12,4) -0.0597 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 179.9333 -DE/DX = 0.0 ! ! D37 D(14,11,12,4) -179.9248 -DE/DX = 0.0 ! ! D38 D(14,11,12,13) 0.0682 -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 1.500889 3 8 0 1.272324 0.000000 1.982807 4 6 0 1.458506 0.000000 3.377811 5 6 0 1.587732 1.204301 4.051387 6 6 0 1.844268 1.204446 5.416448 7 6 0 1.975421 0.000000 6.121594 8 7 0 2.297548 0.000000 7.480670 9 1 0 2.024258 0.833644 7.982964 10 1 0 2.024258 -0.833644 7.982964 11 6 0 1.844268 -1.204446 5.416448 12 6 0 1.587732 -1.204301 4.051387 13 1 0 1.488489 -2.138088 3.511784 14 1 0 1.946303 -2.147237 5.941685 15 1 0 1.946303 2.147237 5.941685 16 1 0 1.488489 2.138088 3.511784 17 8 0 -0.978008 -0.000000 2.207405 18 1 0 0.528558 -0.880333 -0.369778 19 1 0 -1.022404 -0.000000 -0.368175 20 1 0 0.528558 0.880333 -0.369778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355914 1.360534 0.000000 4 C 3.679246 2.376989 1.407373 0.000000 5 C 4.514972 3.236707 2.414300 1.385909 0.000000 6 C 5.847215 4.492618 3.683436 2.399071 1.388957 7 C 6.432433 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592637 4.187773 3.703264 9 H 8.277698 6.841774 6.104281 4.714071 3.973064 10 H 8.277698 6.841774 6.104281 4.714071 4.449839 11 C 5.847215 4.492618 3.683436 2.399071 2.780515 12 C 4.514972 3.236707 2.414300 1.385909 2.408602 13 H 4.372602 3.291006 2.637408 2.142491 3.387120 14 H 6.610774 5.302772 4.553854 3.379648 3.864532 15 H 6.610774 5.302772 4.553854 3.379648 2.142645 16 H 4.372602 3.291006 2.637408 2.142491 1.083041 17 O 2.414360 1.206509 2.261513 2.703045 3.381366 18 H 1.091373 2.133952 2.619700 3.960330 5.001424 19 H 1.086675 2.130425 3.285254 4.493031 5.272161 20 H 1.091373 2.133952 2.619700 3.960330 4.557796 6 7 8 9 10 6 C 0.000000 7 C 1.401828 0.000000 8 N 2.432523 1.396730 0.000000 9 H 2.599403 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408892 1.401828 2.432523 3.282257 2.599403 12 C 2.780515 2.426190 3.703264 4.449839 3.973064 13 H 3.863529 3.408758 4.580180 5.395339 4.688290 14 H 3.394122 2.154958 2.665047 3.613661 2.428667 15 H 1.084039 2.154958 2.665047 2.428667 3.613661 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440032 4.903429 6.207785 6.562442 6.562442 18 H 6.289499 6.708674 8.095298 8.656970 8.485728 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942773 6.708674 8.095298 8.485728 8.656970 11 12 13 14 15 11 C 0.000000 12 C 1.388957 0.000000 13 H 2.150816 1.083041 0.000000 14 H 1.084039 2.142645 2.472669 0.000000 15 H 3.394122 3.864532 4.947527 4.294474 0.000000 16 H 3.863529 3.387120 4.276176 4.947527 2.472669 17 O 4.440032 3.381366 3.515172 5.206445 5.206445 18 H 5.942773 4.557796 4.191651 6.591631 7.142180 19 H 6.567371 5.272161 5.092159 7.296449 7.296449 20 H 6.289499 5.001424 5.009876 7.142180 6.591631 16 17 18 19 20 16 H 0.000000 17 O 3.515172 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092159 2.575962 1.783388 0.000000 20 H 4.191651 3.112330 1.760666 1.783388 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C4HNO2),X(C4H8)] 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 -0.429193 3.886985 0.000000 2 6 0 -0.706402 2.411918 0.000000 3 8 0 0.455024 1.703297 0.000000 4 6 0 0.380350 0.297906 0.000000 5 6 0 0.382946 -0.387949 1.204301 6 6 0 0.382946 -1.776906 1.204446 7 6 0 0.381605 -2.494144 -0.000000 8 7 0 0.447173 -3.889334 -0.000000 9 1 0 0.085813 -4.332510 0.833644 10 1 0 0.085813 -4.332510 -0.833644 11 6 0 0.382946 -1.776906 -1.204446 12 6 0 0.382946 -0.387949 -1.204301 13 1 0 0.385073 0.160700 -2.138088 14 1 0 0.386216 -2.311952 -2.147237 15 1 0 0.386216 -2.311952 2.147237 16 1 0 0.385073 0.160700 2.138088 17 8 0 -1.798075 1.898192 0.000000 18 1 0 0.158568 4.152778 -0.880333 19 1 0 -1.366007 4.437660 0.000000 20 1 0 0.158568 4.152778 0.880333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5267911 0.5587801 0.5357414 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 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 N,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 C,7,B10,8,A9,9,D8,0 C,4,B11,5,A10,6,D9,0 H,12,B12,4,A11,5,D10,0 H,11,B13,12,A12,4,D11,0 H,6,B14,7,A13,8,D12,0 H,5,B15,6,A14,7,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5008889 B2=1.36053448 B3=1.40737346 B4=1.38590935 B5=1.38895701 B6=1.4018282 B7=1.39672986 B8=1.0109146 B9=1.0109146 B10=1.4018282 B11=1.38590935 B12=1.08304128 B13=1.08403865 B14=1.08403865 B15=1.08304128 B16=1.20650915 B17=1.09137304 B18=1.0866754 B19=1.09137304 A1=110.7451837 A2=118.3471328 A3=119.60915293 A4=119.66763751 A5=120.7674646 A6=120.73284445 A7=114.90577972 A8=114.90577972 A9=120.73284445 A10=120.67622031 A11=119.90193132 A12=119.58130063 A13=119.65109813 A14=120.4304308 A15=123.4103577 A16=109.80492062 A17=109.8042863 A18=109.80492062 D1=180. D2=-91.85401627 D3=-176.5011755 D4=0.05972666 D5=176.8692877 D6=26.27028278 D7=157.05959978 D8=-157.05959978 D9=-0.2495847 D10=-179.74346577 D11=-179.92477739 D12=-2.99566955 D13=-179.93328645 D14=0. D15=59.01911061 D16=180. D17=-59.01911061 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9N1O2\BESSELMAN\04-S ep-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Ge om=Connectivity\\C8H9O2N isoacetaminophen Cs\\0,1\C,0.,-0.0000000006,0 .\C,0.,-0.0000000003,1.500888898\O,1.2723242119,0.0000000004,1.9828071 213\C,1.4585058017,0.0000000007,3.377811238\C,1.587732191,1.2043009998 ,4.0513870394\C,1.8442677563,1.204446001,5.4164478632\C,1.9754212113,0 .0000000015,6.1215938902\N,2.2975479317,0.0000000019,7.4806702954\H,2. 0242579926,0.8336440035,7.9829636605\H,2.0242579934,-0.8336439998,7.98 29636609\C,1.8442677575,-1.2044459985,5.4164478637\C,1.5877321922,-1.2 04300998,4.0513870398\H,1.4884890205,-2.1380879996,3.5117843675\H,1.94 63026483,-2.1472369984,5.941684762\H,1.9463026462,2.1472370012,5.94168 47612\H,1.4884890185,2.1380880011,3.5117843667\O,-0.9780079971,-0.0000 000007,2.2074047851\H,0.5285578731,-0.8803330006,-0.3697776178\H,-1.02 24044466,-0.0000000012,-0.3681746525\H,0.5285578722,0.8803329997,-0.36 97776181\\Version=ES64L-G16RevC.01\State=1-A'\HF=-515.6573402\RMSD=7.2 60e-09\RMSF=1.893e-05\Dipole=0.4891224,0.,0.4089353\Quadrupole=-15.276 9971,1.5978916,13.6791055,0.,-0.3380702,0.\PG=CS [SG(C4H1N1O2),X(C4H8) ]\\@ The archive entry for this job was punched. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 4 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 44.2 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 4 15:20:07 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/62215/Gau-562925.chk" --------------------------- C8H9O2N isoacetaminophen Cs --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000006,0. C,0,0.,-0.0000000003,1.500888898 O,0,1.2723242119,0.0000000004,1.9828071213 C,0,1.4585058017,0.0000000007,3.377811238 C,0,1.587732191,1.2043009998,4.0513870394 C,0,1.8442677563,1.204446001,5.4164478632 C,0,1.9754212113,0.0000000015,6.1215938902 N,0,2.2975479317,0.0000000019,7.4806702954 H,0,2.0242579926,0.8336440035,7.9829636605 H,0,2.0242579934,-0.8336439998,7.9829636609 C,0,1.8442677575,-1.2044459985,5.4164478637 C,0,1.5877321922,-1.204300998,4.0513870398 H,0,1.4884890205,-2.1380879996,3.5117843675 H,0,1.9463026483,-2.1472369984,5.941684762 H,0,1.9463026462,2.1472370012,5.9416847612 H,0,1.4884890185,2.1380880011,3.5117843667 O,0,-0.9780079971,-0.0000000007,2.2074047851 H,0,0.5285578731,-0.8803330006,-0.3697776178 H,0,-1.0224044466,-0.0000000012,-0.3681746525 H,0,0.5285578722,0.8803329997,-0.3697776181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3605 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2065 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4074 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3859 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3859 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.389 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.083 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4018 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3967 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.4018 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0109 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0109 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.389 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.8049 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.8043 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.8049 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.9297 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.5357 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.9297 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7452 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 125.8445 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 123.4104 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.3471 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.6092 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 119.6092 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 120.6762 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.6676 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 119.9019 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.4304 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.7675 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.5813 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.6511 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.7328 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 118.453 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.7328 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 114.9058 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 114.9058 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 111.1047 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 120.7675 calculate D2E/DX2 analytically ! ! A27 A(7,11,14) 119.6511 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 119.5813 calculate D2E/DX2 analytically ! ! A29 A(4,12,11) 119.6676 calculate D2E/DX2 analytically ! ! A30 A(4,12,13) 119.9019 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.4304 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 59.0191 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -120.9809 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -59.0191 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 120.9809 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -91.854 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 91.854 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -176.5012 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,16) 3.4919 calculate D2E/DX2 analytically ! ! D13 D(12,4,5,6) -0.2496 calculate D2E/DX2 analytically ! ! D14 D(12,4,5,16) 179.7435 calculate D2E/DX2 analytically ! ! D15 D(3,4,12,11) 176.5012 calculate D2E/DX2 analytically ! ! D16 D(3,4,12,13) -3.4919 calculate D2E/DX2 analytically ! ! D17 D(5,4,12,11) 0.2496 calculate D2E/DX2 analytically ! ! D18 D(5,4,12,13) -179.7435 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 0.0597 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,15) 179.9248 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,7) -179.9333 calculate D2E/DX2 analytically ! ! D22 D(16,5,6,15) -0.0682 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 176.8693 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,11) 0.1247 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,8) -2.9957 calculate D2E/DX2 analytically ! ! D26 D(15,6,7,11) -179.7403 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 26.2703 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,10) 157.0596 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,9) -157.0596 calculate D2E/DX2 analytically ! ! D30 D(11,7,8,10) -26.2703 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,12) -0.1247 calculate D2E/DX2 analytically ! ! D32 D(6,7,11,14) 179.7403 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -176.8693 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,14) 2.9957 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,4) -0.0597 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,13) 179.9333 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,4) -179.9248 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,13) 0.0682 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 1.500889 3 8 0 1.272324 0.000000 1.982807 4 6 0 1.458506 0.000000 3.377811 5 6 0 1.587732 1.204301 4.051387 6 6 0 1.844268 1.204446 5.416448 7 6 0 1.975421 0.000000 6.121594 8 7 0 2.297548 0.000000 7.480670 9 1 0 2.024258 0.833644 7.982964 10 1 0 2.024258 -0.833644 7.982964 11 6 0 1.844268 -1.204446 5.416448 12 6 0 1.587732 -1.204301 4.051387 13 1 0 1.488489 -2.138088 3.511784 14 1 0 1.946303 -2.147237 5.941685 15 1 0 1.946303 2.147237 5.941685 16 1 0 1.488489 2.138088 3.511784 17 8 0 -0.978008 -0.000000 2.207405 18 1 0 0.528558 -0.880333 -0.369778 19 1 0 -1.022404 -0.000000 -0.368175 20 1 0 0.528558 0.880333 -0.369778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355914 1.360534 0.000000 4 C 3.679246 2.376989 1.407373 0.000000 5 C 4.514972 3.236707 2.414300 1.385909 0.000000 6 C 5.847215 4.492618 3.683436 2.399071 1.388957 7 C 6.432433 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592637 4.187773 3.703264 9 H 8.277698 6.841774 6.104281 4.714071 3.973064 10 H 8.277698 6.841774 6.104281 4.714071 4.449839 11 C 5.847215 4.492618 3.683436 2.399071 2.780515 12 C 4.514972 3.236707 2.414300 1.385909 2.408602 13 H 4.372602 3.291006 2.637408 2.142491 3.387120 14 H 6.610774 5.302772 4.553854 3.379648 3.864532 15 H 6.610774 5.302772 4.553854 3.379648 2.142645 16 H 4.372602 3.291006 2.637408 2.142491 1.083041 17 O 2.414360 1.206509 2.261513 2.703045 3.381366 18 H 1.091373 2.133952 2.619700 3.960330 5.001424 19 H 1.086675 2.130425 3.285254 4.493031 5.272161 20 H 1.091373 2.133952 2.619700 3.960330 4.557796 6 7 8 9 10 6 C 0.000000 7 C 1.401828 0.000000 8 N 2.432523 1.396730 0.000000 9 H 2.599403 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408892 1.401828 2.432523 3.282257 2.599403 12 C 2.780515 2.426190 3.703264 4.449839 3.973064 13 H 3.863529 3.408758 4.580180 5.395339 4.688290 14 H 3.394122 2.154958 2.665047 3.613661 2.428667 15 H 1.084039 2.154958 2.665047 2.428667 3.613661 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440032 4.903429 6.207785 6.562442 6.562442 18 H 6.289499 6.708674 8.095298 8.656970 8.485728 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942773 6.708674 8.095298 8.485728 8.656970 11 12 13 14 15 11 C 0.000000 12 C 1.388957 0.000000 13 H 2.150816 1.083041 0.000000 14 H 1.084039 2.142645 2.472669 0.000000 15 H 3.394122 3.864532 4.947527 4.294474 0.000000 16 H 3.863529 3.387120 4.276176 4.947527 2.472669 17 O 4.440032 3.381366 3.515172 5.206445 5.206445 18 H 5.942773 4.557796 4.191651 6.591631 7.142180 19 H 6.567371 5.272161 5.092159 7.296449 7.296449 20 H 6.289499 5.001424 5.009876 7.142180 6.591631 16 17 18 19 20 16 H 0.000000 17 O 3.515172 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092159 2.575962 1.783388 0.000000 20 H 4.191651 3.112330 1.760666 1.783388 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C4HNO2),X(C4H8)] 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 -0.429193 3.886985 -0.000000 2 6 0 -0.706402 2.411918 -0.000000 3 8 0 0.455024 1.703297 0.000000 4 6 0 0.380350 0.297906 0.000000 5 6 0 0.382946 -0.387949 1.204301 6 6 0 0.382946 -1.776906 1.204446 7 6 0 0.381605 -2.494144 0.000000 8 7 0 0.447173 -3.889334 0.000000 9 1 0 0.085813 -4.332510 0.833644 10 1 0 0.085813 -4.332510 -0.833644 11 6 0 0.382946 -1.776906 -1.204446 12 6 0 0.382946 -0.387949 -1.204301 13 1 0 0.385073 0.160700 -2.138088 14 1 0 0.386216 -2.311952 -2.147237 15 1 0 0.386216 -2.311952 2.147237 16 1 0 0.385073 0.160700 2.138088 17 8 0 -1.798075 1.898192 -0.000000 18 1 0 0.158568 4.152778 -0.880333 19 1 0 -1.366007 4.437660 -0.000000 20 1 0 0.158568 4.152778 0.880333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5267911 0.5587801 0.5357414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A' symmetry. There are 139 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.4519708440 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 -0.429193 3.886985 -0.000000 2 C 2 1.9255 1.100 -0.706402 2.411918 -0.000000 3 O 3 1.7500 1.100 0.455024 1.703297 0.000000 4 C 4 1.9255 1.100 0.380350 0.297906 0.000000 5 C 5 1.9255 1.100 0.382946 -0.387949 1.204301 6 C 6 1.9255 1.100 0.382946 -1.776906 1.204446 7 C 7 1.9255 1.100 0.381605 -2.494144 0.000000 8 N 8 1.8300 1.100 0.447173 -3.889334 0.000000 9 H 9 1.4430 1.100 0.085813 -4.332510 0.833644 10 H 10 1.4430 1.100 0.085813 -4.332510 -0.833644 11 C 11 1.9255 1.100 0.382946 -1.776906 -1.204446 12 C 12 1.9255 1.100 0.382946 -0.387949 -1.204301 13 H 13 1.4430 1.100 0.385073 0.160700 -2.138088 14 H 14 1.4430 1.100 0.386216 -2.311952 -2.147237 15 H 15 1.4430 1.100 0.386216 -2.311952 2.147237 16 H 16 1.4430 1.100 0.385073 0.160700 2.138088 17 O 17 1.7500 1.100 -1.798075 1.898192 -0.000000 18 H 18 1.4430 1.100 0.158568 4.152778 -0.880333 19 H 19 1.4430 1.100 -1.366007 4.437660 -0.000000 20 H 20 1.4430 1.100 0.158568 4.152778 0.880333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.77D-06 NBF= 216 135 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 216 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62215/Gau-562925.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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') 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= 8813388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 995 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1463 35. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -515.657340243 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 351 NBasis= 351 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 351 NOA= 40 NOB= 40 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.12723761D+03 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. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.76D-14 2.22D-09 XBig12= 1.55D+02 7.98D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.76D-14 2.22D-09 XBig12= 3.80D+01 1.60D+00. 45 vectors produced by pass 2 Test12= 2.76D-14 2.22D-09 XBig12= 8.40D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 2.76D-14 2.22D-09 XBig12= 7.93D-03 1.35D-02. 45 vectors produced by pass 4 Test12= 2.76D-14 2.22D-09 XBig12= 4.45D-05 8.51D-04. 44 vectors produced by pass 5 Test12= 2.76D-14 2.22D-09 XBig12= 1.11D-07 4.37D-05. 25 vectors produced by pass 6 Test12= 2.76D-14 2.22D-09 XBig12= 1.88D-10 1.28D-06. 3 vectors produced by pass 7 Test12= 2.76D-14 2.22D-09 XBig12= 2.86D-13 6.03D-08. 1 vectors produced by pass 8 Test12= 2.76D-14 2.22D-09 XBig12= 5.90D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.12D-15 Solved reduced A of dimension 298 with 45 vectors. Isotropic polarizability for W= 0.000000 147.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (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 -- -19.18340 -19.12743 -14.32306 -10.31828 -10.23325 Alpha occ. eigenvalues -- -10.22241 -10.18424 -10.18422 -10.18219 -10.17850 Alpha occ. eigenvalues -- -10.17849 -1.12307 -1.04008 -0.92796 -0.85542 Alpha occ. eigenvalues -- -0.77602 -0.76253 -0.72972 -0.64214 -0.63418 Alpha occ. eigenvalues -- -0.57967 -0.52909 -0.52672 -0.50699 -0.49772 Alpha occ. eigenvalues -- -0.47983 -0.45468 -0.44770 -0.43276 -0.43049 Alpha occ. eigenvalues -- -0.42095 -0.39339 -0.39284 -0.38804 -0.36461 Alpha occ. eigenvalues -- -0.32700 -0.32194 -0.29785 -0.26887 -0.21919 Alpha virt. eigenvalues -- -0.02611 -0.01089 -0.00869 0.00159 0.00874 Alpha virt. eigenvalues -- 0.02462 0.02889 0.04342 0.04552 0.04698 Alpha virt. eigenvalues -- 0.05827 0.06318 0.07056 0.07935 0.08057 Alpha virt. eigenvalues -- 0.08162 0.09767 0.10520 0.11278 0.11315 Alpha virt. eigenvalues -- 0.11587 0.13242 0.13543 0.13630 0.14035 Alpha virt. eigenvalues -- 0.14804 0.15014 0.15279 0.15441 0.17081 Alpha virt. eigenvalues -- 0.18014 0.18400 0.19211 0.19452 0.19808 Alpha virt. eigenvalues -- 0.19819 0.20257 0.20838 0.21585 0.21991 Alpha virt. eigenvalues -- 0.22586 0.22806 0.22818 0.23653 0.24249 Alpha virt. eigenvalues -- 0.25064 0.25572 0.25696 0.26600 0.27185 Alpha virt. eigenvalues -- 0.27377 0.29241 0.30328 0.30433 0.31111 Alpha virt. eigenvalues -- 0.32499 0.33381 0.33490 0.34332 0.34528 Alpha virt. eigenvalues -- 0.35092 0.36594 0.37101 0.41824 0.42489 Alpha virt. eigenvalues -- 0.42913 0.45778 0.46480 0.47409 0.49394 Alpha virt. eigenvalues -- 0.49697 0.50418 0.50756 0.52574 0.52603 Alpha virt. eigenvalues -- 0.53208 0.53705 0.55332 0.56010 0.56906 Alpha virt. eigenvalues -- 0.58785 0.59382 0.59810 0.61243 0.62235 Alpha virt. eigenvalues -- 0.63495 0.64376 0.64465 0.65490 0.66356 Alpha virt. eigenvalues -- 0.66564 0.67693 0.68160 0.69810 0.70329 Alpha virt. eigenvalues -- 0.70635 0.74010 0.74347 0.75605 0.75729 Alpha virt. eigenvalues -- 0.76580 0.76927 0.77674 0.78580 0.80487 Alpha virt. eigenvalues -- 0.81425 0.82101 0.82982 0.83052 0.83830 Alpha virt. eigenvalues -- 0.84699 0.85141 0.86278 0.87303 0.88067 Alpha virt. eigenvalues -- 0.90307 0.90609 0.96719 0.99185 1.00209 Alpha virt. eigenvalues -- 1.03387 1.04726 1.06343 1.09361 1.09769 Alpha virt. eigenvalues -- 1.10278 1.10571 1.11278 1.12971 1.15741 Alpha virt. eigenvalues -- 1.16232 1.17012 1.21428 1.23364 1.23480 Alpha virt. eigenvalues -- 1.25113 1.25923 1.29127 1.29161 1.29914 Alpha virt. eigenvalues -- 1.31369 1.32502 1.33224 1.33821 1.34729 Alpha virt. eigenvalues -- 1.36520 1.38885 1.39221 1.44067 1.44956 Alpha virt. eigenvalues -- 1.46608 1.47048 1.50043 1.51722 1.52443 Alpha virt. eigenvalues -- 1.53536 1.57731 1.60552 1.61748 1.62432 Alpha virt. eigenvalues -- 1.67205 1.67907 1.69409 1.70329 1.72389 Alpha virt. eigenvalues -- 1.76233 1.77042 1.77899 1.82499 1.85040 Alpha virt. eigenvalues -- 1.86200 1.87077 1.89680 1.94843 1.96549 Alpha virt. eigenvalues -- 1.98594 1.99703 2.02605 2.04308 2.04566 Alpha virt. eigenvalues -- 2.12358 2.14151 2.19095 2.22792 2.23104 Alpha virt. eigenvalues -- 2.27931 2.30872 2.32835 2.33058 2.36955 Alpha virt. eigenvalues -- 2.38866 2.40125 2.47453 2.49388 2.54707 Alpha virt. eigenvalues -- 2.56145 2.59470 2.60417 2.60488 2.62567 Alpha virt. eigenvalues -- 2.65437 2.66717 2.68823 2.72351 2.73846 Alpha virt. eigenvalues -- 2.74685 2.77471 2.78394 2.79978 2.82814 Alpha virt. eigenvalues -- 2.82930 2.84168 2.85713 2.88961 2.89293 Alpha virt. eigenvalues -- 2.93342 3.00298 3.03542 3.09239 3.09920 Alpha virt. eigenvalues -- 3.10914 3.12915 3.15425 3.17117 3.17398 Alpha virt. eigenvalues -- 3.21353 3.27804 3.28385 3.29295 3.31466 Alpha virt. eigenvalues -- 3.31728 3.33428 3.35822 3.36167 3.38046 Alpha virt. eigenvalues -- 3.40077 3.42152 3.43310 3.46585 3.46594 Alpha virt. eigenvalues -- 3.47311 3.49287 3.51914 3.52538 3.56528 Alpha virt. eigenvalues -- 3.57669 3.57890 3.58728 3.60938 3.62800 Alpha virt. eigenvalues -- 3.64128 3.64566 3.68263 3.74945 3.76648 Alpha virt. eigenvalues -- 3.76905 3.77973 3.83496 3.83533 3.83846 Alpha virt. eigenvalues -- 3.90550 3.94719 3.94945 3.95392 3.99096 Alpha virt. eigenvalues -- 4.02054 4.04427 4.15970 4.20184 4.27310 Alpha virt. eigenvalues -- 4.32529 4.38818 4.52086 4.55248 4.73763 Alpha virt. eigenvalues -- 4.80216 4.86237 4.99648 5.02481 5.07508 Alpha virt. eigenvalues -- 5.09070 5.10450 5.16385 5.26218 5.32999 Alpha virt. eigenvalues -- 5.38276 5.38880 5.47609 5.82605 6.08684 Alpha virt. eigenvalues -- 6.77252 6.87146 6.96679 7.00110 7.04012 Alpha virt. eigenvalues -- 7.20829 7.21287 7.26059 7.38415 7.51290 Alpha virt. eigenvalues -- 23.63591 23.98135 23.99469 24.01779 24.04967 Alpha virt. eigenvalues -- 24.12997 24.13894 24.17882 35.71099 49.99864 Alpha virt. eigenvalues -- 50.01488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273679 0.096955 -0.133197 0.010740 -0.044984 0.027898 2 C 0.096955 4.887830 0.261816 0.001251 0.035726 -0.076011 3 O -0.133197 0.261816 8.322806 0.553524 -0.216727 -0.036370 4 C 0.010740 0.001251 0.553524 8.826514 -1.335016 0.303157 5 C -0.044984 0.035726 -0.216727 -1.335016 8.913824 -0.323366 6 C 0.027898 -0.076011 -0.036370 0.303157 -0.323366 6.737597 7 C -0.016964 -0.001577 -0.014183 -1.265074 0.676041 -0.215179 8 N 0.000545 0.000878 -0.000015 0.024536 0.045497 -0.116952 9 H -0.000004 -0.000079 -0.000015 0.001085 -0.006218 -0.034840 10 H -0.000004 -0.000079 -0.000015 0.001085 -0.004222 0.048473 11 C 0.027898 -0.076011 -0.036370 0.303157 -0.942656 0.436139 12 C -0.044984 0.035726 -0.216727 -1.335016 -1.218660 -0.942656 13 H -0.000894 -0.000183 0.002020 -0.113847 0.037521 -0.014233 14 H -0.000132 -0.000008 -0.000513 0.017598 -0.012918 -0.001589 15 H -0.000132 -0.000008 -0.000513 0.017598 -0.029842 0.490024 16 H -0.000894 -0.000183 0.002020 -0.113847 0.494758 -0.096118 17 O 0.036921 0.428463 -0.120949 0.196421 -0.098548 0.014767 18 H 0.396317 -0.026789 0.002295 -0.009105 -0.008040 -0.001207 19 H 0.461311 -0.084395 0.005841 0.004284 -0.001616 -0.000102 20 H 0.396317 -0.026789 0.002295 -0.009105 0.015068 0.001800 7 8 9 10 11 12 1 C -0.016964 0.000545 -0.000004 -0.000004 0.027898 -0.044984 2 C -0.001577 0.000878 -0.000079 -0.000079 -0.076011 0.035726 3 O -0.014183 -0.000015 -0.000015 -0.000015 -0.036370 -0.216727 4 C -1.265074 0.024536 0.001085 0.001085 0.303157 -1.335016 5 C 0.676041 0.045497 -0.006218 -0.004222 -0.942656 -1.218660 6 C -0.215179 -0.116952 -0.034840 0.048473 0.436139 -0.942656 7 C 6.031996 0.211377 -0.025785 -0.025785 -0.215179 0.676041 8 N 0.211377 6.726797 0.368166 0.368166 -0.116952 0.045497 9 H -0.025785 0.368166 0.426237 -0.030757 0.048473 -0.004222 10 H -0.025785 0.368166 -0.030757 0.426237 -0.034840 -0.006218 11 C -0.215179 -0.116952 0.048473 -0.034840 6.737597 -0.323366 12 C 0.676041 0.045497 -0.004222 -0.006218 -0.323366 8.913824 13 H 0.041798 -0.000786 0.000023 -0.000029 -0.096118 0.494758 14 H -0.120329 -0.002953 -0.000111 0.005020 0.490024 -0.029842 15 H -0.120329 -0.002953 0.005020 -0.000111 -0.001589 -0.012918 16 H 0.041798 -0.000786 -0.000029 0.000023 -0.014233 0.037521 17 O -0.017557 -0.000032 0.000001 0.000001 0.014767 -0.098548 18 H 0.000199 -0.000000 -0.000000 0.000000 0.001800 0.015068 19 H -0.000041 -0.000000 0.000000 0.000000 -0.000102 -0.001616 20 H 0.000199 -0.000000 0.000000 -0.000000 -0.001207 -0.008040 13 14 15 16 17 18 1 C -0.000894 -0.000132 -0.000132 -0.000894 0.036921 0.396317 2 C -0.000183 -0.000008 -0.000008 -0.000183 0.428463 -0.026789 3 O 0.002020 -0.000513 -0.000513 0.002020 -0.120949 0.002295 4 C -0.113847 0.017598 0.017598 -0.113847 0.196421 -0.009105 5 C 0.037521 -0.012918 -0.029842 0.494758 -0.098548 -0.008040 6 C -0.014233 -0.001589 0.490024 -0.096118 0.014767 -0.001207 7 C 0.041798 -0.120329 -0.120329 0.041798 -0.017557 0.000199 8 N -0.000786 -0.002953 -0.002953 -0.000786 -0.000032 -0.000000 9 H 0.000023 -0.000111 0.005020 -0.000029 0.000001 -0.000000 10 H -0.000029 0.005020 -0.000111 0.000023 0.000001 0.000000 11 C -0.096118 0.490024 -0.001589 -0.014233 0.014767 0.001800 12 C 0.494758 -0.029842 -0.012918 0.037521 -0.098548 0.015068 13 H 0.543635 -0.005641 0.000091 -0.000350 -0.001629 -0.000050 14 H -0.005641 0.555482 -0.000342 0.000091 -0.000017 0.000000 15 H 0.000091 -0.000342 0.555482 -0.005641 -0.000017 -0.000000 16 H -0.000350 0.000091 -0.005641 0.543635 -0.001629 0.000012 17 O -0.001629 -0.000017 -0.000017 -0.001629 8.121513 0.000397 18 H -0.000050 0.000000 -0.000000 0.000012 0.000397 0.515855 19 H 0.000007 0.000000 0.000000 0.000007 0.000245 -0.023343 20 H 0.000012 -0.000000 0.000000 -0.000050 0.000397 -0.024344 19 20 1 C 0.461311 0.396317 2 C -0.084395 -0.026789 3 O 0.005841 0.002295 4 C 0.004284 -0.009105 5 C -0.001616 0.015068 6 C -0.000102 0.001800 7 C -0.000041 0.000199 8 N -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 C -0.000102 -0.001207 12 C -0.001616 -0.008040 13 H 0.000007 0.000012 14 H 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000007 -0.000050 17 O 0.000245 0.000397 18 H -0.023343 -0.024344 19 H 0.510927 -0.023343 20 H -0.023343 0.515855 Mulliken charges: 1 1 C -0.486393 2 C 0.543466 3 O -0.377020 4 C -0.079940 5 C 0.024378 6 C -0.201233 7 C 0.358533 8 N -0.550028 9 H 0.253054 10 H 0.253054 11 C -0.201233 12 C 0.024378 13 H 0.113896 14 H 0.106179 15 H 0.106179 16 H 0.113896 17 O -0.474966 18 H 0.160935 19 H 0.151932 20 H 0.160935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012591 2 C 0.543466 3 O -0.377020 4 C -0.079940 5 C 0.138275 6 C -0.095054 7 C 0.358533 8 N -0.043921 11 C -0.095054 12 C 0.138275 17 O -0.474966 APT charges: 1 1 C -0.120845 2 C 1.604702 3 O -1.231212 4 C 0.453767 5 C 0.026252 6 C -0.200600 7 C 0.728725 8 N -0.925863 9 H 0.237417 10 H 0.237417 11 C -0.200600 12 C 0.026252 13 H 0.069695 14 H 0.042935 15 H 0.042935 16 H 0.069695 17 O -0.958351 18 H 0.040288 19 H 0.017100 20 H 0.040288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023169 2 C 1.604702 3 O -1.231212 4 C 0.453767 5 C 0.095948 6 C -0.157665 7 C 0.728725 8 N -0.451029 11 C -0.157665 12 C 0.095948 17 O -0.958351 Electronic spatial extent (au): = 2131.0695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0299 Y= -1.2512 Z= 0.0000 Tot= 1.6205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2349 YY= -41.2753 ZZ= -56.0313 XY= 7.4933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0544 YY= 16.9052 ZZ= 2.1492 XY= 7.4933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4906 YYY= -3.0034 ZZZ= -0.0000 XYY= -21.8375 XXY= 2.5306 XXZ= 0.0000 XZZ= 0.8868 YZZ= -7.5090 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.4739 YYYY= -1743.5093 ZZZZ= -297.1022 XXXY= 220.4441 XXXZ= 0.0000 YYYX= 260.5763 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -476.5720 XXZZ= -106.0161 YYZZ= -364.0693 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 60.8731 N-N= 5.774519708440D+02 E-N=-2.359051953380D+03 KE= 5.135924771544D+02 Symmetry A' KE= 4.196438549091D+02 Symmetry A" KE= 9.394862224529D+01 Exact polarizability: 106.330 -5.829 194.063 0.000 0.000 142.351 Approx polarizability: 124.201 -0.070 207.319 -0.000 0.000 170.676 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 --- -16.6389 -12.4619 -0.0013 -0.0005 0.0009 4.8258 Low frequencies --- 31.0992 49.7451 77.0853 Diagonal vibrational polarizability: 60.1454489 74.1503205 163.3090592 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 -- 31.0658 49.6624 77.0489 Red. masses -- 3.5716 1.4913 5.2373 Frc consts -- 0.0020 0.0022 0.0183 IR Inten -- 4.2678 1.3174 8.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.00 -0.00 0.11 0.22 0.05 -0.00 2 6 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 0.09 -0.00 3 8 -0.00 -0.00 -0.11 0.00 0.00 -0.10 -0.09 -0.06 0.00 4 6 -0.00 -0.00 -0.07 0.00 0.00 -0.06 -0.18 -0.05 0.00 5 6 -0.15 0.03 -0.05 -0.02 0.03 -0.04 -0.15 -0.05 -0.00 6 6 -0.15 0.03 -0.02 -0.02 0.03 -0.01 -0.03 -0.05 -0.00 7 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.08 -0.06 -0.00 8 7 0.00 -0.00 0.03 0.00 0.00 0.05 0.30 -0.05 -0.00 9 1 -0.11 0.02 -0.00 -0.02 0.02 0.06 0.38 -0.11 -0.00 10 1 0.11 -0.02 -0.00 0.02 -0.02 0.06 0.38 -0.11 0.00 11 6 0.15 -0.03 -0.02 0.02 -0.03 -0.01 -0.03 -0.05 0.00 12 6 0.15 -0.03 -0.05 0.02 -0.03 -0.04 -0.15 -0.05 0.00 13 1 0.26 -0.04 -0.06 0.03 -0.06 -0.06 -0.18 -0.06 -0.00 14 1 0.26 -0.05 -0.01 0.04 -0.06 0.01 0.02 -0.05 -0.00 15 1 -0.26 0.05 -0.01 -0.04 0.06 0.01 0.02 -0.05 0.00 16 1 -0.26 0.04 -0.06 -0.03 0.06 -0.06 -0.18 -0.06 0.00 17 8 -0.00 0.00 0.28 0.00 -0.00 0.05 -0.07 0.25 -0.00 18 1 -0.34 -0.03 -0.31 0.47 0.01 0.43 0.26 -0.03 0.00 19 1 0.00 0.00 0.26 -0.00 -0.00 -0.35 0.31 0.20 -0.00 20 1 0.34 0.03 -0.31 -0.47 -0.01 0.43 0.26 -0.03 -0.00 4 5 6 A" A' A" Frequencies -- 87.7139 187.5652 314.3362 Red. masses -- 2.1547 5.9588 1.0344 Frc consts -- 0.0098 0.1235 0.0602 IR Inten -- 4.9879 0.3523 36.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 -0.06 -0.04 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.13 -0.06 0.00 0.00 0.00 0.01 3 8 -0.00 -0.00 -0.07 0.18 0.02 0.00 0.00 0.00 0.02 4 6 -0.00 -0.00 -0.07 0.03 0.03 0.00 0.00 0.00 -0.00 5 6 0.00 0.04 -0.05 -0.14 0.04 0.00 -0.01 -0.00 -0.01 6 6 0.00 0.04 0.00 -0.24 0.05 0.00 -0.02 -0.00 -0.01 7 6 0.00 -0.00 0.03 -0.10 0.05 -0.00 0.00 -0.00 -0.01 8 7 0.00 -0.00 0.08 0.26 0.07 -0.00 -0.00 -0.00 -0.02 9 1 -0.00 0.03 0.09 0.39 -0.03 0.00 0.64 0.05 0.28 10 1 0.00 -0.03 0.09 0.39 -0.03 -0.00 -0.64 -0.05 0.28 11 6 -0.00 -0.04 0.00 -0.24 0.05 -0.00 0.02 0.00 -0.01 12 6 -0.00 -0.04 -0.05 -0.14 0.04 -0.00 0.01 0.00 -0.01 13 1 -0.01 -0.07 -0.06 -0.17 0.05 0.00 0.03 0.01 -0.00 14 1 -0.00 -0.07 0.02 -0.29 0.04 -0.00 0.07 0.00 -0.01 15 1 0.00 0.07 0.02 -0.29 0.04 0.00 -0.07 -0.00 -0.01 16 1 0.01 0.07 -0.06 -0.17 0.05 -0.00 -0.03 -0.01 -0.00 17 8 -0.00 0.00 -0.12 0.20 -0.21 -0.00 0.00 0.00 -0.00 18 1 -0.37 0.19 0.04 -0.10 0.05 -0.00 0.00 -0.01 -0.00 19 1 0.00 0.00 0.71 -0.14 -0.17 0.00 -0.00 -0.00 -0.01 20 1 0.37 -0.19 0.04 -0.10 0.05 0.00 -0.00 0.01 -0.00 7 8 9 A' A" A' Frequencies -- 315.6831 341.8556 370.0677 Red. masses -- 3.5738 4.4721 5.3587 Frc consts -- 0.2098 0.3079 0.4324 IR Inten -- 3.7906 1.1435 24.1706 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.21 -0.00 0.00 -0.00 -0.03 0.02 -0.03 -0.00 2 6 -0.07 -0.13 0.00 -0.00 -0.00 0.11 -0.12 -0.01 0.00 3 8 -0.07 -0.07 -0.00 -0.00 -0.00 0.27 -0.05 0.03 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.08 0.29 0.02 -0.00 5 6 -0.01 0.07 0.03 -0.00 -0.03 -0.12 0.22 -0.01 -0.01 6 6 0.01 0.09 0.02 0.01 0.01 -0.15 -0.18 -0.02 -0.01 7 6 0.01 0.14 -0.00 0.00 0.00 -0.13 -0.22 -0.04 0.00 8 7 -0.01 0.15 -0.00 -0.00 0.00 0.30 0.12 -0.02 -0.00 9 1 -0.02 0.15 -0.00 -0.24 0.31 0.36 0.33 -0.16 0.01 10 1 -0.02 0.15 0.00 0.24 -0.31 0.36 0.33 -0.16 -0.01 11 6 0.01 0.09 -0.02 -0.01 -0.01 -0.15 -0.18 -0.02 0.01 12 6 -0.01 0.07 -0.03 0.00 0.03 -0.12 0.22 -0.01 0.01 13 1 -0.02 0.12 0.00 -0.01 0.04 -0.12 0.31 -0.03 -0.00 14 1 0.01 0.05 -0.00 -0.04 0.01 -0.16 -0.25 -0.01 0.00 15 1 0.01 0.05 0.00 0.04 -0.01 -0.16 -0.25 -0.01 -0.00 16 1 -0.02 0.12 -0.00 0.01 -0.04 -0.12 0.31 -0.03 0.00 17 8 -0.08 -0.13 0.00 -0.00 -0.00 -0.01 -0.17 0.11 -0.00 18 1 0.32 -0.41 0.01 0.02 -0.14 -0.06 0.06 -0.10 0.00 19 1 0.40 0.09 -0.00 0.00 0.00 -0.14 0.09 0.09 -0.00 20 1 0.32 -0.41 -0.01 -0.02 0.14 -0.06 0.06 -0.10 -0.00 10 11 12 A" A" A' Frequencies -- 428.7236 444.1167 499.4475 Red. masses -- 3.0275 3.6637 3.8392 Frc consts -- 0.3279 0.4258 0.5642 IR Inten -- 0.3887 1.7637 75.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.10 -0.04 -0.00 2 6 0.00 -0.00 0.02 -0.00 0.00 0.11 0.12 -0.06 0.00 3 8 0.00 -0.00 0.02 -0.00 0.00 0.19 0.01 -0.18 0.00 4 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.17 -0.12 -0.16 -0.00 5 6 0.21 0.01 -0.02 -0.03 0.07 -0.16 0.05 -0.04 0.06 6 6 -0.21 0.01 0.01 0.02 0.07 0.12 0.01 0.00 0.07 7 6 -0.00 0.00 0.01 -0.00 -0.00 0.16 -0.14 0.13 -0.00 8 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.14 -0.00 0.21 0.00 9 1 -0.06 -0.02 -0.05 0.08 -0.25 -0.24 0.22 0.08 0.02 10 1 0.06 0.02 -0.05 -0.08 0.25 -0.24 0.22 0.08 -0.02 11 6 0.21 -0.01 0.01 -0.02 -0.07 0.12 0.01 0.00 -0.07 12 6 -0.21 -0.01 -0.02 0.03 -0.07 -0.16 0.05 -0.04 -0.06 13 1 -0.46 -0.03 -0.03 0.05 -0.24 -0.26 0.30 0.06 -0.00 14 1 0.43 -0.02 0.02 -0.03 -0.23 0.21 0.25 -0.09 -0.01 15 1 -0.43 0.02 0.02 0.03 0.23 0.21 0.25 -0.09 0.01 16 1 0.46 0.03 -0.03 -0.05 0.24 -0.26 0.30 0.06 0.00 17 8 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 0.14 0.00 18 1 0.00 -0.02 -0.01 0.00 -0.15 -0.06 -0.20 0.16 -0.01 19 1 -0.00 -0.00 -0.02 0.00 0.00 -0.13 -0.28 -0.34 -0.00 20 1 -0.00 0.02 -0.01 -0.00 0.15 -0.06 -0.20 0.16 0.01 13 14 15 A' A" A' Frequencies -- 521.9052 606.1556 612.2219 Red. masses -- 2.5731 2.8457 1.5463 Frc consts -- 0.4129 0.6160 0.3415 IR Inten -- 52.8552 8.8022 453.8224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.00 -0.00 -0.00 0.03 0.01 0.03 0.00 2 6 0.03 -0.05 0.00 0.00 -0.00 0.33 -0.02 0.01 0.00 3 8 0.04 -0.07 0.00 0.00 -0.00 -0.13 -0.00 0.03 -0.00 4 6 0.20 -0.06 -0.00 -0.00 0.00 0.03 0.06 -0.00 0.00 5 6 -0.04 -0.01 0.03 -0.00 0.04 0.05 -0.03 -0.03 -0.00 6 6 -0.03 -0.00 0.03 0.00 0.03 -0.03 0.03 -0.02 0.01 7 6 0.20 0.05 0.00 -0.00 0.00 -0.03 0.04 -0.02 -0.00 8 7 -0.01 0.04 -0.00 0.00 -0.00 -0.01 -0.14 0.10 -0.00 9 1 -0.23 0.18 -0.02 0.00 0.00 -0.01 0.61 -0.23 0.11 10 1 -0.23 0.18 0.02 -0.00 -0.00 -0.01 0.61 -0.23 -0.11 11 6 -0.03 -0.00 -0.03 -0.00 -0.03 -0.03 0.03 -0.02 -0.01 12 6 -0.04 -0.01 -0.03 0.00 -0.04 0.05 -0.03 -0.03 0.00 13 1 -0.39 0.02 -0.01 -0.00 0.00 0.08 -0.17 -0.04 -0.00 14 1 -0.40 -0.04 -0.01 -0.01 0.00 -0.05 -0.08 -0.03 -0.01 15 1 -0.40 -0.04 0.01 0.01 -0.00 -0.05 -0.08 -0.03 0.01 16 1 -0.39 0.02 0.01 0.00 -0.00 0.08 -0.17 -0.04 0.00 17 8 -0.06 0.13 -0.00 0.00 0.00 -0.12 -0.00 -0.02 -0.00 18 1 -0.10 0.02 -0.00 -0.06 -0.56 -0.20 0.02 0.00 0.00 19 1 -0.13 -0.19 -0.00 -0.00 -0.00 -0.33 0.04 0.08 -0.00 20 1 -0.10 0.02 0.00 0.06 0.56 -0.20 0.02 0.00 -0.00 16 17 18 A' A" A' Frequencies -- 644.5839 658.0154 727.6559 Red. masses -- 3.9803 6.6717 3.1976 Frc consts -- 0.9744 1.7020 0.9975 IR Inten -- 57.5008 1.5717 15.9304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.28 0.00 0.00 0.00 -0.01 -0.00 0.04 -0.00 2 6 -0.06 0.10 0.00 0.00 0.00 -0.08 -0.06 0.01 -0.00 3 8 -0.13 -0.03 -0.00 -0.00 -0.00 0.14 0.07 0.05 0.00 4 6 0.00 -0.12 -0.00 -0.00 -0.00 0.09 0.23 -0.02 0.00 5 6 0.07 -0.08 0.06 -0.00 0.29 0.16 -0.13 -0.05 0.02 6 6 -0.05 -0.07 0.07 0.00 0.29 -0.18 0.10 -0.05 0.03 7 6 0.06 0.09 0.00 0.00 0.00 -0.09 -0.22 0.04 -0.00 8 7 0.05 0.12 0.00 0.00 -0.00 -0.08 0.06 0.05 -0.00 9 1 -0.24 0.26 -0.04 0.01 -0.08 -0.12 -0.18 0.13 -0.05 10 1 -0.24 0.26 0.04 -0.01 0.08 -0.12 -0.18 0.13 0.05 11 6 -0.05 -0.07 -0.07 -0.00 -0.29 -0.18 0.10 -0.05 -0.03 12 6 0.07 -0.08 -0.06 0.00 -0.29 0.16 -0.13 -0.05 -0.02 13 1 -0.02 -0.04 -0.03 0.01 -0.24 0.20 -0.21 -0.06 -0.03 14 1 -0.25 -0.17 -0.01 0.01 -0.23 -0.22 0.52 -0.12 0.01 15 1 -0.25 -0.17 0.01 -0.01 0.23 -0.22 0.52 -0.12 -0.01 16 1 -0.02 -0.04 0.03 -0.01 0.24 0.20 -0.21 -0.06 0.03 17 8 0.06 -0.17 -0.00 0.00 -0.00 0.03 -0.05 -0.01 0.00 18 1 0.09 0.22 -0.00 0.02 0.16 0.05 0.04 -0.02 0.01 19 1 0.14 0.42 -0.00 0.00 0.00 0.09 0.06 0.15 0.00 20 1 0.09 0.22 0.00 -0.02 -0.16 0.05 0.04 -0.02 -0.01 19 20 21 A' A" A' Frequencies -- 781.3586 817.3019 843.5896 Red. masses -- 3.5762 1.2535 2.7460 Frc consts -- 1.2864 0.4934 1.1514 IR Inten -- 11.8864 0.0807 45.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.00 -0.00 -0.00 0.00 0.01 0.08 0.00 2 6 -0.06 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 3 8 0.18 0.18 -0.00 0.00 0.00 -0.00 0.06 -0.04 -0.00 4 6 -0.11 0.04 -0.00 -0.00 -0.00 0.00 0.07 -0.06 -0.00 5 6 -0.01 -0.11 -0.03 0.07 -0.00 -0.00 -0.06 0.07 0.12 6 6 -0.08 -0.10 0.01 0.08 -0.00 -0.00 -0.08 0.03 0.11 7 6 0.15 0.03 0.00 0.00 0.00 -0.00 0.15 -0.01 -0.00 8 7 -0.01 0.15 0.00 -0.00 -0.00 0.00 -0.05 -0.13 0.00 9 1 -0.09 0.22 -0.00 -0.03 -0.01 -0.01 0.09 -0.17 0.03 10 1 -0.09 0.22 0.00 0.03 0.01 -0.01 0.09 -0.17 -0.03 11 6 -0.08 -0.10 -0.01 -0.08 0.00 -0.00 -0.08 0.03 -0.11 12 6 -0.01 -0.11 0.03 -0.07 0.00 -0.00 -0.06 0.07 -0.12 13 1 0.44 -0.20 -0.02 0.45 0.01 0.00 0.40 0.22 -0.04 14 1 0.12 -0.16 0.03 0.53 -0.00 0.00 0.38 0.00 -0.10 15 1 0.12 -0.16 -0.03 -0.53 0.00 0.00 0.38 0.00 0.10 16 1 0.44 -0.20 0.02 -0.45 -0.01 0.00 0.40 0.22 0.04 17 8 -0.07 0.03 -0.00 -0.00 0.00 -0.00 -0.05 -0.02 0.00 18 1 0.05 -0.24 0.02 -0.00 -0.00 -0.00 0.02 0.06 0.00 19 1 0.09 0.12 0.00 0.00 0.00 -0.00 0.04 0.13 -0.00 20 1 0.05 -0.24 -0.02 0.00 0.00 -0.00 0.02 0.06 -0.00 22 23 24 A' A' A' Frequencies -- 858.5997 916.7459 959.1620 Red. masses -- 3.2280 3.7738 1.6455 Frc consts -- 1.4021 1.8687 0.8920 IR Inten -- 44.1536 76.2610 17.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.00 0.01 0.18 -0.00 0.01 -0.04 0.00 2 6 -0.02 0.03 0.00 -0.09 -0.08 -0.00 0.03 0.02 -0.00 3 8 0.09 0.12 0.00 0.25 -0.15 0.00 -0.10 0.03 0.00 4 6 -0.13 -0.03 0.00 -0.06 -0.05 -0.00 0.08 0.02 0.00 5 6 0.05 0.03 0.15 -0.04 0.01 -0.06 -0.10 -0.01 0.01 6 6 0.09 -0.03 0.16 0.09 0.05 -0.08 0.07 -0.01 0.02 7 6 -0.11 0.02 -0.00 -0.06 0.00 -0.00 -0.02 0.00 -0.00 8 7 0.03 -0.08 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 9 1 0.00 -0.11 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.01 10 1 0.00 -0.11 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 11 6 0.09 -0.03 -0.16 0.09 0.05 0.08 0.07 -0.01 -0.02 12 6 0.05 0.03 -0.15 -0.04 0.01 0.06 -0.10 -0.01 -0.01 13 1 -0.24 0.14 -0.09 0.26 0.02 0.08 0.57 -0.02 -0.01 14 1 -0.48 -0.12 -0.12 -0.48 0.11 0.05 -0.37 -0.02 -0.01 15 1 -0.48 -0.12 0.12 -0.48 0.11 -0.05 -0.37 -0.02 0.01 16 1 -0.24 0.14 0.09 0.26 0.02 -0.08 0.57 -0.02 0.01 17 8 -0.01 0.02 -0.00 -0.16 -0.03 -0.00 0.05 0.00 0.00 18 1 0.04 -0.18 0.02 0.04 0.14 0.01 -0.02 0.00 -0.01 19 1 0.06 0.09 0.00 0.09 0.33 0.00 -0.04 -0.13 -0.00 20 1 0.04 -0.18 -0.02 0.04 0.14 -0.01 -0.02 0.00 0.01 25 26 27 A" A' A' Frequencies -- 960.4418 1021.8318 1027.9886 Red. masses -- 1.3385 1.8569 2.6684 Frc consts -- 0.7274 1.1423 1.6614 IR Inten -- 0.0404 91.0330 23.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 0.02 -0.00 0.02 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.02 -0.11 0.00 0.01 -0.02 0.00 3 8 0.00 -0.00 0.00 0.00 0.09 -0.00 -0.00 0.04 -0.00 4 6 -0.00 -0.00 -0.00 -0.03 0.04 0.00 -0.01 -0.04 0.00 5 6 0.09 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.03 0.20 6 6 -0.08 0.00 0.00 -0.00 -0.02 0.04 0.00 0.02 -0.18 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 9 1 0.00 0.01 0.00 -0.02 0.01 -0.00 0.03 -0.01 0.01 10 1 -0.00 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 11 6 0.08 -0.00 0.00 -0.00 -0.02 -0.04 0.00 0.02 0.18 12 6 -0.09 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.03 -0.20 13 1 0.53 -0.00 0.00 -0.04 -0.02 0.00 0.01 -0.28 -0.38 14 1 -0.45 0.00 -0.00 0.00 -0.01 -0.05 -0.01 -0.27 0.35 15 1 0.45 -0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.27 -0.35 16 1 -0.53 0.00 0.00 -0.04 -0.02 -0.00 0.01 -0.28 0.38 17 8 -0.00 -0.00 -0.00 -0.10 -0.04 -0.00 -0.02 -0.01 -0.00 18 1 -0.00 -0.00 -0.00 -0.16 0.48 -0.08 -0.02 0.06 -0.01 19 1 0.00 0.00 -0.00 -0.20 -0.59 0.00 -0.02 -0.08 0.00 20 1 0.00 0.00 -0.00 -0.16 0.48 0.08 -0.02 0.06 0.01 28 29 30 A" A" A" Frequencies -- 1066.3670 1089.9781 1145.4401 Red. masses -- 1.7935 1.4464 1.2212 Frc consts -- 1.2016 1.0125 0.9440 IR Inten -- 13.6108 6.6950 19.9511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.20 -0.00 0.00 0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.05 0.03 -0.00 0.05 0.01 6 6 0.00 0.00 -0.00 0.00 -0.03 0.08 0.00 -0.07 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 -0.10 -0.00 -0.00 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.00 0.00 0.06 9 1 0.00 -0.01 -0.00 -0.11 0.53 0.16 0.07 -0.32 -0.08 10 1 -0.00 0.01 -0.00 0.11 -0.53 0.16 -0.07 0.32 -0.08 11 6 -0.00 -0.00 -0.00 -0.00 0.03 0.08 -0.00 0.07 -0.02 12 6 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.00 -0.05 0.01 13 1 0.00 0.01 0.01 0.00 -0.34 -0.13 0.00 -0.34 -0.15 14 1 -0.00 -0.01 0.00 0.01 0.14 0.02 0.00 0.44 -0.23 15 1 0.00 0.01 0.00 -0.01 -0.14 0.02 -0.00 -0.44 -0.23 16 1 -0.00 -0.01 0.01 -0.00 0.34 -0.13 -0.00 0.34 -0.15 17 8 0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 0.19 0.58 0.16 0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.38 -0.00 -0.00 0.01 0.00 0.00 0.00 20 1 -0.19 -0.58 0.16 -0.01 -0.01 0.00 -0.00 -0.00 0.00 31 32 33 A' A' A' Frequencies -- 1182.7815 1200.0458 1229.9587 Red. masses -- 1.3522 2.8795 3.4234 Frc consts -- 1.1146 2.4432 3.0513 IR Inten -- 40.5632 719.8936 198.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.05 -0.04 0.00 0.10 -0.10 -0.00 2 6 0.01 -0.00 0.00 -0.13 0.17 -0.00 -0.18 0.31 0.00 3 8 -0.01 0.07 0.00 0.05 -0.17 0.00 0.07 0.01 0.00 4 6 0.00 -0.12 0.00 0.00 0.24 -0.00 0.01 -0.21 -0.00 5 6 -0.00 0.02 -0.03 0.00 0.05 -0.01 0.00 -0.06 0.01 6 6 0.00 -0.02 -0.05 0.00 -0.07 0.03 -0.00 0.08 -0.04 7 6 0.00 0.00 -0.00 0.00 0.04 -0.00 0.00 0.03 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 9 1 0.01 -0.01 -0.00 0.02 -0.04 -0.01 0.02 -0.02 0.01 10 1 0.01 -0.01 0.00 0.02 -0.04 0.01 0.02 -0.02 -0.01 11 6 0.00 -0.02 0.05 0.00 -0.07 -0.03 -0.00 0.08 0.04 12 6 -0.00 0.02 0.03 0.00 0.05 0.01 0.00 -0.06 -0.01 13 1 0.00 0.51 0.32 -0.01 0.11 0.03 0.00 -0.03 0.02 14 1 -0.00 -0.29 0.21 -0.01 -0.54 0.23 0.01 0.37 -0.12 15 1 -0.00 -0.29 -0.21 -0.01 -0.54 -0.23 0.01 0.37 0.12 16 1 0.00 0.51 -0.32 -0.01 0.11 -0.03 0.00 -0.03 -0.02 17 8 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.02 -0.04 -0.00 18 1 -0.00 0.00 -0.00 -0.10 0.02 -0.07 -0.19 -0.02 -0.15 19 1 -0.00 -0.02 -0.00 -0.11 -0.30 0.00 -0.19 -0.57 -0.00 20 1 -0.00 0.00 0.00 -0.10 0.02 0.07 -0.19 -0.02 0.15 34 35 36 A' A" A" Frequencies -- 1291.4978 1323.3301 1352.8988 Red. masses -- 3.7837 2.6973 1.8198 Frc consts -- 3.7184 2.7830 1.9624 IR Inten -- 80.9425 2.0392 3.0609 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 0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 -0.01 0.04 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 4 6 0.00 -0.04 0.00 0.00 0.00 0.28 0.00 0.00 -0.00 5 6 -0.00 -0.09 -0.09 -0.00 0.06 -0.08 -0.00 0.13 -0.06 6 6 -0.00 0.09 0.03 0.00 -0.12 -0.10 0.00 -0.06 -0.01 7 6 0.01 0.39 -0.00 0.00 -0.00 0.10 0.00 0.00 0.16 8 7 -0.02 -0.19 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.05 9 1 0.08 -0.34 -0.03 -0.04 0.13 0.04 -0.06 0.27 0.07 10 1 0.08 -0.34 0.03 0.04 -0.13 0.04 0.06 -0.27 0.07 11 6 -0.00 0.09 -0.03 -0.00 0.12 -0.10 -0.00 0.06 -0.01 12 6 -0.00 -0.09 0.09 0.00 -0.06 -0.08 0.00 -0.13 -0.06 13 1 0.01 -0.32 -0.03 0.00 -0.32 -0.24 -0.00 0.44 0.27 14 1 0.00 -0.32 0.22 -0.00 -0.44 0.21 0.00 0.30 -0.15 15 1 0.00 -0.32 -0.22 0.00 0.44 0.21 -0.00 -0.30 -0.15 16 1 0.01 -0.32 0.03 -0.00 0.32 -0.24 0.00 -0.44 0.27 17 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 19 1 0.02 0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 20 1 0.02 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 37 38 39 A' A' A" Frequencies -- 1397.1859 1458.8388 1464.9703 Red. masses -- 1.2973 1.0549 1.0950 Frc consts -- 1.4921 1.3227 1.3845 IR Inten -- 61.4320 32.0200 11.1281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 0.00 -0.04 0.03 -0.00 0.00 -0.00 -0.05 2 6 -0.03 0.04 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.03 3 8 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 8 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.01 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 13 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 0.04 14 1 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.07 0.06 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.06 16 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.04 17 8 0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.08 0.55 0.27 0.51 -0.01 0.34 0.30 -0.38 0.05 19 1 0.27 0.36 -0.00 -0.29 -0.41 0.00 0.00 0.00 0.71 20 1 0.08 0.55 -0.27 0.51 -0.01 -0.34 -0.30 0.38 0.05 40 41 42 A" A' A" Frequencies -- 1468.9647 1538.4519 1625.2895 Red. masses -- 2.4978 2.4794 6.4124 Frc consts -- 3.1756 3.4575 9.9801 IR Inten -- 2.1437 269.3494 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.02 4 6 0.00 0.00 0.14 -0.00 0.15 0.00 -0.00 0.00 -0.36 5 6 0.00 -0.13 -0.04 0.00 -0.11 0.11 0.00 -0.10 0.22 6 6 0.00 0.16 -0.02 -0.00 -0.08 -0.09 -0.00 -0.09 -0.21 7 6 0.00 0.00 0.16 0.00 0.17 -0.00 -0.00 -0.00 0.37 8 7 0.00 -0.00 -0.06 -0.01 -0.04 0.00 0.00 -0.00 -0.06 9 1 -0.05 0.25 0.06 0.04 -0.06 0.00 -0.06 0.26 0.06 10 1 0.05 -0.25 0.06 0.04 -0.06 -0.00 0.06 -0.26 0.06 11 6 -0.00 -0.16 -0.02 -0.00 -0.08 0.09 0.00 0.09 -0.21 12 6 -0.00 0.13 -0.04 0.00 -0.11 -0.11 -0.00 0.10 0.22 13 1 0.00 -0.14 -0.22 -0.01 0.41 0.18 0.00 -0.31 0.01 14 1 0.00 0.33 -0.31 0.00 0.44 -0.19 -0.00 -0.30 -0.00 15 1 -0.00 -0.33 -0.31 0.00 0.44 0.19 0.00 0.30 -0.00 16 1 -0.00 0.14 -0.22 -0.01 0.41 -0.18 -0.00 0.31 0.01 17 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 18 1 0.13 -0.16 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 19 1 0.00 0.00 0.30 0.00 0.01 -0.00 0.00 -0.00 -0.01 20 1 -0.13 0.16 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.00 43 44 45 A' A' A' Frequencies -- 1641.9604 1655.3708 1758.4664 Red. masses -- 4.0814 1.2174 11.2404 Frc consts -- 6.4832 1.9656 20.4786 IR Inten -- 28.1569 129.0206 466.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.07 -0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.65 0.41 0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 4 6 -0.00 0.14 0.00 0.00 -0.02 -0.00 0.02 0.06 -0.00 5 6 0.00 -0.23 0.07 0.00 0.04 -0.01 -0.00 -0.03 0.01 6 6 0.00 0.24 0.06 0.00 -0.04 -0.01 -0.00 0.01 0.00 7 6 -0.01 -0.17 -0.00 -0.02 0.05 0.00 0.00 -0.00 0.00 8 7 -0.00 -0.03 0.00 -0.02 -0.09 -0.00 0.00 -0.00 -0.00 9 1 0.08 0.35 0.23 0.21 0.52 0.41 -0.00 -0.00 0.00 10 1 0.08 0.35 -0.23 0.21 0.52 -0.41 -0.00 -0.00 -0.00 11 6 0.00 0.24 -0.06 0.00 -0.04 0.01 -0.00 0.01 -0.00 12 6 0.00 -0.23 -0.07 0.00 0.04 0.01 -0.00 -0.03 -0.01 13 1 -0.00 0.21 0.19 -0.00 -0.04 -0.03 0.01 0.04 0.03 14 1 -0.00 -0.24 0.21 -0.00 0.02 -0.03 -0.00 -0.01 0.01 15 1 -0.00 -0.24 -0.21 -0.00 0.02 0.03 -0.00 -0.01 -0.01 16 1 -0.00 0.21 -0.19 -0.00 -0.04 0.03 0.01 0.04 -0.03 17 8 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.44 -0.22 -0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.14 -0.12 -0.09 19 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.16 0.22 0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.14 -0.12 0.09 46 47 48 A' A" A' Frequencies -- 3052.5123 3111.1158 3156.0699 Red. masses -- 1.0367 1.1001 1.1032 Frc consts -- 5.6913 6.2735 6.4745 IR Inten -- 1.1242 3.6332 10.1285 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.00 -0.00 -0.09 -0.09 0.03 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.34 -0.15 0.52 -0.39 -0.18 0.56 0.14 0.07 -0.24 19 1 0.36 -0.21 -0.00 -0.00 0.00 -0.02 0.78 -0.46 -0.00 20 1 -0.34 -0.15 -0.52 0.39 0.18 0.56 0.14 0.07 0.24 49 50 51 A' A" A" Frequencies -- 3167.5783 3167.8104 3187.9914 Red. masses -- 1.0884 1.0888 1.0937 Frc consts -- 6.4344 6.4375 6.5489 IR Inten -- 26.9982 7.9225 12.7212 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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.03 -0.05 6 6 0.00 -0.03 0.05 -0.00 0.03 -0.05 -0.00 0.01 -0.02 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 -0.01 -0.02 12 6 -0.00 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.03 -0.05 13 1 0.00 0.13 -0.24 0.00 0.11 -0.20 -0.00 -0.34 0.58 14 1 -0.00 0.32 0.57 -0.00 0.33 0.58 -0.00 0.11 0.20 15 1 -0.00 0.32 -0.57 0.00 -0.33 0.58 0.00 -0.11 0.20 16 1 0.00 0.13 0.24 -0.00 -0.11 -0.20 0.00 0.34 0.58 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 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 -- 3189.3035 3547.0091 3637.0859 Red. masses -- 1.0942 1.0483 1.0983 Frc consts -- 6.5574 7.7706 8.5600 IR Inten -- 1.3771 41.0821 36.1444 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.03 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.03 0.05 -0.00 -0.00 -0.00 -0.08 9 1 0.00 0.00 -0.00 -0.23 -0.31 0.59 -0.25 -0.31 0.58 10 1 0.00 0.00 0.00 -0.23 -0.31 -0.59 0.25 0.31 0.58 11 6 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.03 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.33 0.56 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.13 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.13 -0.24 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.33 -0.56 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 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 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 511.723305 3229.787845 3368.679991 X -0.183323 0.000000 0.983053 Y 0.983053 0.000000 0.183323 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16926 0.02682 0.02571 Rotational constants (GHZ): 3.52679 0.55878 0.53574 Zero-point vibrational energy 413986.4 (Joules/Mol) 98.94512 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.70 71.45 110.86 126.20 269.86 (Kelvin) 452.26 454.20 491.85 532.44 616.84 638.98 718.59 750.91 872.12 880.85 927.41 946.74 1046.93 1124.20 1175.92 1213.74 1235.33 1318.99 1380.02 1381.86 1470.19 1479.05 1534.26 1568.24 1648.03 1701.76 1726.60 1769.64 1858.18 1903.98 1946.52 2010.24 2098.94 2107.77 2113.51 2213.49 2338.43 2362.41 2381.71 2530.04 4391.88 4476.20 4540.88 4557.44 4557.77 4586.81 4588.70 5103.36 5232.96 Zero-point correction= 0.157679 (Hartree/Particle) Thermal correction to Energy= 0.168203 Thermal correction to Enthalpy= 0.169148 Thermal correction to Gibbs Free Energy= 0.120163 Sum of electronic and zero-point Energies= -515.499661 Sum of electronic and thermal Energies= -515.489137 Sum of electronic and thermal Enthalpies= -515.488193 Sum of electronic and thermal Free Energies= -515.537178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.549 38.932 103.097 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.100 Vibrational 103.772 32.970 32.050 Vibration 1 0.594 1.983 5.760 Vibration 2 0.595 1.978 4.831 Vibration 3 0.599 1.964 3.965 Vibration 4 0.601 1.958 3.710 Vibration 5 0.632 1.857 2.252 Vibration 6 0.702 1.646 1.339 Vibration 7 0.703 1.644 1.332 Vibration 8 0.721 1.592 1.203 Vibration 9 0.742 1.534 1.080 Vibration 10 0.790 1.408 0.863 Vibration 11 0.804 1.374 0.814 Vibration 12 0.855 1.251 0.660 Vibration 13 0.877 1.201 0.606 Vibration 14 0.965 1.019 0.439 Vibration 15 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.535862D-55 -55.270947 -127.266058 Total V=0 0.180440D+18 17.256333 39.734175 Vib (Bot) 0.869322D-69 -69.060819 -159.018413 Vib (Bot) 1 0.666427D+01 0.823752 1.896760 Vib (Bot) 2 0.416270D+01 0.619375 1.426163 Vib (Bot) 3 0.267409D+01 0.427176 0.983610 Vib (Bot) 4 0.234496D+01 0.370136 0.852269 Vib (Bot) 5 0.106798D+01 0.028564 0.065771 Vib (Bot) 6 0.600040D+00 -0.221820 -0.510759 Vib (Bot) 7 0.597006D+00 -0.224021 -0.515828 Vib (Bot) 8 0.542529D+00 -0.265577 -0.611514 Vib (Bot) 9 0.491938D+00 -0.308090 -0.709403 Vib (Bot) 10 0.406817D+00 -0.390601 -0.899393 Vib (Bot) 11 0.387968D+00 -0.411204 -0.946832 Vib (Bot) 12 0.329231D+00 -0.482500 -1.110997 Vib (Bot) 13 0.308737D+00 -0.510411 -1.175266 Vib (Bot) 14 0.244778D+00 -0.611228 -1.407405 Vib (Bot) 15 0.240827D+00 -0.618295 -1.423676 Vib (V=0) 0.292725D+04 3.466460 7.981820 Vib (V=0) 1 0.718300D+01 0.856306 1.971717 Vib (V=0) 2 0.469262D+01 0.671415 1.545991 Vib (V=0) 3 0.322043D+01 0.507914 1.169516 Vib (V=0) 4 0.289767D+01 0.462050 1.063909 Vib (V=0) 5 0.167923D+01 0.225110 0.518336 Vib (V=0) 6 0.128106D+01 0.107568 0.247685 Vib (V=0) 7 0.127873D+01 0.106778 0.245865 Vib (V=0) 8 0.123779D+01 0.092648 0.213330 Vib (V=0) 9 0.120143D+01 0.079698 0.183512 Vib (V=0) 10 0.114459D+01 0.058651 0.135049 Vib (V=0) 11 0.113287D+01 0.054179 0.124751 Vib (V=0) 12 0.109866D+01 0.040863 0.094091 Vib (V=0) 13 0.108764D+01 0.036484 0.084008 Vib (V=0) 14 0.105670D+01 0.023952 0.055152 Vib (V=0) 15 0.105498D+01 0.023242 0.053517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729781D+08 7.863192 18.105670 Rotational 0.844656D+06 5.926680 13.646685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054408 -0.000000000 0.000008043 2 6 0.000063287 0.000000000 0.000011710 3 8 -0.000035784 0.000000000 -0.000037569 4 6 0.000016269 0.000000000 0.000048079 5 6 -0.000019241 -0.000025548 -0.000023836 6 6 -0.000011211 0.000019998 -0.000015296 7 6 0.000011801 0.000000000 0.000035198 8 7 -0.000008162 0.000000000 0.000003265 9 1 -0.000002291 -0.000001991 -0.000009323 10 1 -0.000002291 0.000001991 -0.000009323 11 6 -0.000011211 -0.000019998 -0.000015296 12 6 -0.000019241 0.000025548 -0.000023836 13 1 0.000007892 -0.000008372 0.000012834 14 1 0.000006677 0.000004180 0.000005543 15 1 0.000006677 -0.000004180 0.000005543 16 1 0.000007892 0.000008372 0.000012834 17 8 -0.000013325 -0.000000000 -0.000001436 18 1 0.000024461 0.000008802 -0.000009605 19 1 0.000007747 0.000000000 0.000012077 20 1 0.000024461 -0.000008802 -0.000009605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063287 RMS 0.000018923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042510 RMS 0.000009279 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 --- 0.00020 0.00220 0.00531 0.01593 0.01665 Eigenvalues --- 0.01726 0.01790 0.01831 0.02101 0.02261 Eigenvalues --- 0.02329 0.02685 0.02771 0.02905 0.04804 Eigenvalues --- 0.05434 0.05478 0.10835 0.11177 0.11761 Eigenvalues --- 0.12329 0.12496 0.13262 0.13379 0.13882 Eigenvalues --- 0.15338 0.17130 0.17487 0.19707 0.19728 Eigenvalues --- 0.19788 0.22097 0.22148 0.24474 0.30663 Eigenvalues --- 0.31655 0.33723 0.34000 0.34475 0.35150 Eigenvalues --- 0.35292 0.35544 0.35807 0.36025 0.37218 Eigenvalues --- 0.40435 0.41602 0.44693 0.45760 0.46128 Eigenvalues --- 0.46183 0.46322 0.50894 0.83884 Angle between quadratic step and forces= 43.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011866 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.94D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 -0.00000 0.00000 -0.00001 -0.00001 2.83626 R2 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 R3 2.05352 -0.00001 0.00000 -0.00004 -0.00004 2.05348 R4 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 R5 2.57104 -0.00004 0.00000 -0.00017 -0.00017 2.57087 R6 2.27997 0.00001 0.00000 0.00005 0.00005 2.28002 R7 2.65955 0.00002 0.00000 0.00011 0.00011 2.65966 R8 2.61899 -0.00001 0.00000 -0.00005 -0.00005 2.61894 R9 2.61899 -0.00001 0.00000 -0.00005 -0.00005 2.61894 R10 2.62475 -0.00000 0.00000 0.00000 0.00000 2.62475 R11 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 R12 2.64907 0.00001 0.00000 0.00003 0.00003 2.64910 R13 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R14 2.63944 -0.00002 0.00000 -0.00005 -0.00005 2.63939 R15 2.64907 0.00001 0.00000 0.00003 0.00003 2.64910 R16 1.91035 -0.00001 0.00000 -0.00002 -0.00002 1.91034 R17 1.91035 -0.00001 0.00000 -0.00002 -0.00002 1.91034 R18 2.62475 -0.00000 0.00000 0.00000 0.00000 2.62475 R19 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R20 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 A1 1.91646 0.00001 0.00000 0.00005 0.00005 1.91650 A2 1.91645 -0.00001 0.00000 -0.00004 -0.00004 1.91640 A3 1.91646 0.00001 0.00000 0.00005 0.00005 1.91650 A4 1.91864 0.00001 0.00000 0.00014 0.00014 1.91877 A5 1.87685 -0.00002 0.00000 -0.00033 -0.00033 1.87652 A6 1.91864 0.00001 0.00000 0.00014 0.00014 1.91877 A7 1.93287 0.00002 0.00000 0.00012 0.00012 1.93299 A8 2.19640 -0.00002 0.00000 -0.00015 -0.00015 2.19625 A9 2.15392 0.00000 0.00000 0.00003 0.00003 2.15395 A10 2.06555 -0.00002 0.00000 -0.00007 -0.00007 2.06548 A11 2.08757 -0.00000 0.00000 -0.00002 -0.00002 2.08755 A12 2.08757 -0.00000 0.00000 -0.00002 -0.00002 2.08755 A13 2.10620 0.00001 0.00000 0.00004 0.00004 2.10624 A14 2.08859 0.00000 0.00000 -0.00001 -0.00001 2.08858 A15 2.09268 0.00002 0.00000 0.00015 0.00015 2.09283 A16 2.10191 -0.00002 0.00000 -0.00014 -0.00014 2.10177 A17 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A18 2.08709 0.00001 0.00000 0.00006 0.00006 2.08715 A19 2.08831 -0.00001 0.00000 -0.00006 -0.00006 2.08824 A20 2.10719 0.00000 0.00000 0.00001 0.00001 2.10720 A21 2.06739 -0.00001 0.00000 -0.00003 -0.00003 2.06737 A22 2.10719 0.00000 0.00000 0.00001 0.00001 2.10720 A23 2.00548 -0.00001 0.00000 -0.00005 -0.00005 2.00543 A24 2.00548 -0.00001 0.00000 -0.00005 -0.00005 2.00543 A25 1.93914 0.00001 0.00000 0.00005 0.00005 1.93920 A26 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A27 2.08831 -0.00001 0.00000 -0.00006 -0.00006 2.08824 A28 2.08709 0.00001 0.00000 0.00006 0.00006 2.08715 A29 2.08859 0.00000 0.00000 -0.00001 -0.00001 2.08858 A30 2.09268 0.00002 0.00000 0.00015 0.00015 2.09283 A31 2.10191 -0.00002 0.00000 -0.00014 -0.00014 2.10177 D1 1.03008 -0.00001 0.00000 -0.00017 -0.00017 1.02990 D2 -2.11151 -0.00001 0.00000 -0.00017 -0.00017 -2.11169 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -1.03008 0.00001 0.00000 0.00017 0.00017 -1.02990 D6 2.11151 0.00001 0.00000 0.00017 0.00017 2.11169 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.60316 0.00000 0.00000 0.00002 0.00002 -1.60313 D10 1.60316 -0.00000 0.00000 -0.00002 -0.00002 1.60313 D11 -3.08053 0.00000 0.00000 0.00003 0.00003 -3.08050 D12 0.06094 -0.00000 0.00000 -0.00017 -0.00017 0.06078 D13 -0.00436 0.00000 0.00000 0.00007 0.00007 -0.00429 D14 3.13712 -0.00000 0.00000 -0.00013 -0.00013 3.13699 D15 3.08053 -0.00000 0.00000 -0.00003 -0.00003 3.08050 D16 -0.06094 0.00000 0.00000 0.00017 0.00017 -0.06078 D17 0.00436 -0.00000 0.00000 -0.00007 -0.00007 0.00429 D18 -3.13712 0.00000 0.00000 0.00013 0.00013 -3.13699 D19 0.00104 -0.00000 0.00000 -0.00004 -0.00004 0.00100 D20 3.14028 -0.00001 0.00000 -0.00022 -0.00022 3.14006 D21 -3.14043 0.00000 0.00000 0.00015 0.00015 -3.14027 D22 -0.00119 -0.00000 0.00000 -0.00002 -0.00002 -0.00121 D23 3.08695 0.00000 0.00000 0.00005 0.00005 3.08700 D24 0.00218 -0.00000 0.00000 0.00002 0.00002 0.00219 D25 -0.05228 0.00000 0.00000 0.00022 0.00022 -0.05206 D26 -3.13706 0.00000 0.00000 0.00019 0.00019 -3.13687 D27 0.45850 0.00000 0.00000 -0.00000 -0.00000 0.45850 D28 2.74121 -0.00000 0.00000 -0.00003 -0.00003 2.74118 D29 -2.74121 0.00000 0.00000 0.00003 0.00003 -2.74118 D30 -0.45850 -0.00000 0.00000 0.00000 0.00000 -0.45850 D31 -0.00218 0.00000 0.00000 -0.00002 -0.00002 -0.00219 D32 3.13706 -0.00000 0.00000 -0.00019 -0.00019 3.13687 D33 -3.08695 -0.00000 0.00000 -0.00005 -0.00005 -3.08700 D34 0.05228 -0.00000 0.00000 -0.00022 -0.00022 0.05206 D35 -0.00104 0.00000 0.00000 0.00004 0.00004 -0.00100 D36 3.14043 -0.00000 0.00000 -0.00015 -0.00015 3.14027 D37 -3.14028 0.00001 0.00000 0.00022 0.00022 -3.14006 D38 0.00119 0.00000 0.00000 0.00002 0.00002 0.00121 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.006399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3605 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2065 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4074 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3859 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.389 -DE/DX = 0.0 ! ! R11 R(5,16) 1.083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4018 -DE/DX = 0.0 ! ! R13 R(6,15) 1.084 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3967 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4018 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0109 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0109 -DE/DX = 0.0 ! ! R18 R(11,12) 1.389 -DE/DX = 0.0 ! ! R19 R(11,14) 1.084 -DE/DX = 0.0 ! ! R20 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.8049 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.8043 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.8049 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.9297 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.5357 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.9297 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7452 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.8445 -DE/DX = 0.0 ! ! A9 A(3,2,17) 123.4104 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3471 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6092 -DE/DX = 0.0 ! ! A12 A(3,4,12) 119.6092 -DE/DX = 0.0 ! ! A13 A(5,4,12) 120.6762 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.6676 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.9019 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.4304 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.7675 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.5813 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6511 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7328 -DE/DX = 0.0 ! ! A21 A(6,7,11) 118.453 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.7328 -DE/DX = 0.0 ! ! A23 A(7,8,9) 114.9058 -DE/DX = 0.0 ! ! A24 A(7,8,10) 114.9058 -DE/DX = 0.0 ! ! A25 A(9,8,10) 111.1047 -DE/DX = 0.0 ! ! A26 A(7,11,12) 120.7675 -DE/DX = 0.0 ! ! A27 A(7,11,14) 119.6511 -DE/DX = 0.0 ! ! A28 A(12,11,14) 119.5813 -DE/DX = 0.0 ! ! A29 A(4,12,11) 119.6676 -DE/DX = 0.0 ! ! A30 A(4,12,13) 119.9019 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.4304 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 59.0191 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -120.9809 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -59.0191 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 120.9809 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(17,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -91.854 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 91.854 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -176.5012 -DE/DX = 0.0 ! ! D12 D(3,4,5,16) 3.4919 -DE/DX = 0.0 ! ! D13 D(12,4,5,6) -0.2496 -DE/DX = 0.0 ! ! D14 D(12,4,5,16) 179.7435 -DE/DX = 0.0 ! ! D15 D(3,4,12,11) 176.5012 -DE/DX = 0.0 ! ! D16 D(3,4,12,13) -3.4919 -DE/DX = 0.0 ! ! D17 D(5,4,12,11) 0.2496 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -179.7435 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0597 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 179.9248 -DE/DX = 0.0 ! ! D21 D(16,5,6,7) -179.9333 -DE/DX = 0.0 ! ! D22 D(16,5,6,15) -0.0682 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 176.8693 -DE/DX = 0.0 ! ! D24 D(5,6,7,11) 0.1247 -DE/DX = 0.0 ! ! D25 D(15,6,7,8) -2.9957 -DE/DX = 0.0 ! ! D26 D(15,6,7,11) -179.7403 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 26.2703 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) 157.0596 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) -157.0596 -DE/DX = 0.0 ! ! D30 D(11,7,8,10) -26.2703 -DE/DX = 0.0 ! ! D31 D(6,7,11,12) -0.1247 -DE/DX = 0.0 ! ! D32 D(6,7,11,14) 179.7403 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) -176.8693 -DE/DX = 0.0 ! ! D34 D(8,7,11,14) 2.9957 -DE/DX = 0.0 ! ! D35 D(7,11,12,4) -0.0597 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) 179.9333 -DE/DX = 0.0 ! ! D37 D(14,11,12,4) -179.9248 -DE/DX = 0.0 ! ! D38 D(14,11,12,13) 0.0682 -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 0.637552D+00 0.162050D+01 0.540539D+01 x 0.489124D+00 0.124323D+01 0.414697D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.408938D+00 0.103942D+01 0.346712D+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 0.147581D+03 0.218693D+02 0.243329D+02 aniso 0.770476D+02 0.114173D+02 0.127034D+02 xx 0.111439D+03 0.165135D+02 0.183738D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142351D+03 0.210942D+02 0.234704D+02 zx 0.213564D+02 0.316469D+01 0.352120D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.188954D+03 0.280001D+02 0.311544D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 -2.17595998 -0.00000000 1.81923604 8 -1.33244432 -0.00000000 4.24796316 6 -3.12922281 -0.00000000 6.20877815 6 -3.94912406 2.27579906 7.21257319 6 -5.61721487 2.27607307 9.23909159 6 -6.48055022 -0.00000000 10.28394690 7 -8.06046152 -0.00000000 12.39830435 1 -9.11993313 1.57535884 12.61092650 1 -9.11993313 -1.57535885 12.61092650 6 -5.61721487 -2.27607307 9.23909159 6 -3.94912406 -2.27579906 7.21257319 1 -3.28711165 -4.04040075 6.41463685 1 -6.25501619 -4.05768986 10.02366248 1 -6.25501619 4.05768985 10.02366248 1 -3.28711165 4.04040075 6.41463685 8 -4.38570229 -0.00000000 1.25771073 1 1.17676454 -1.66358827 0.31808351 1 -0.70548973 -0.00000000 -1.92852900 1 1.17676454 1.66358827 0.31808351 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.637552D+00 0.162050D+01 0.540539D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.637552D+00 0.162050D+01 0.540539D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.147581D+03 0.218693D+02 0.243329D+02 aniso 0.770476D+02 0.114173D+02 0.127034D+02 xx 0.136044D+03 0.201597D+02 0.224307D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142351D+03 0.210942D+02 0.234704D+02 zx -0.419282D+02 -0.621312D+01 -0.691303D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.164349D+03 0.243540D+02 0.270974D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H9N1O2\BESSELMAN\04-S ep-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H9O2N isoacetaminophen Cs\\0,1\C,0.,-0.0000000006,0. \C,0.,-0.0000000003,1.500888898\O,1.2723242119,0.0000000004,1.98280712 13\C,1.4585058017,0.0000000007,3.377811238\C,1.587732191,1.2043009998, 4.0513870394\C,1.8442677563,1.204446001,5.4164478632\C,1.9754212113,0. 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A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 38 minutes 41.8 seconds. Elapsed time: 0 days 0 hours 38 minutes 49.7 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 4 15:58:57 2023.