Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33046/Gau-1409478.inp" -scrdir="/scratch/webmo-1704971/33046/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1409479. 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). 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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 10-Mar-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 1.50087 B2 1.36056 B3 1.40732 B4 1.38605 B5 1.38896 B6 1.40172 B7 1.39667 B8 1.01076 B9 1.01076 B10 1.40172 B11 1.38605 B12 1.08295 B13 1.08393 B14 1.08393 B15 1.08295 B16 1.20651 B17 1.09145 B18 1.08665 B19 1.09145 A1 110.73822 A2 118.33692 A3 119.61108 A4 119.66446 A5 120.76689 A6 120.72744 A7 114.91181 A8 114.91181 A9 120.72744 A10 120.67263 A11 119.88541 A12 119.56985 A13 119.66299 A14 120.45011 A15 123.4043 A16 109.79382 A17 109.81446 A18 109.79382 D1 -180. D2 -91.85181 D3 -176.45707 D4 0.07523 D5 176.8031 D6 26.27094 D7 157.04687 D8 -157.04687 D9 -0.20081 D10 -179.74601 D11 -179.88328 D12 -3.00477 D13 -179.87129 D14 0. D15 59.04518 D16 180. D17 -59.04518 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) 1.0915 estimate D2E/DX2 ! ! R3 R(1,19) 1.0866 estimate D2E/DX2 ! ! R4 R(1,20) 1.0915 estimate D2E/DX2 ! ! R5 R(2,3) 1.3606 estimate D2E/DX2 ! ! R6 R(2,17) 1.2065 estimate D2E/DX2 ! ! R7 R(3,4) 1.4073 estimate D2E/DX2 ! ! R8 R(4,5) 1.3861 estimate D2E/DX2 ! ! R9 R(4,12) 1.3861 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) 1.4017 estimate D2E/DX2 ! ! R13 R(6,15) 1.0839 estimate D2E/DX2 ! ! R14 R(7,8) 1.3967 estimate D2E/DX2 ! ! R15 R(7,11) 1.4017 estimate D2E/DX2 ! ! R16 R(8,9) 1.0108 estimate D2E/DX2 ! ! R17 R(8,10) 1.0108 estimate D2E/DX2 ! ! R18 R(11,12) 1.389 estimate D2E/DX2 ! ! R19 R(11,14) 1.0839 estimate D2E/DX2 ! ! R20 R(12,13) 1.083 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.7938 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.8145 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.7938 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.9091 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.5894 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.9091 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.7382 estimate D2E/DX2 ! ! A8 A(1,2,17) 125.8575 estimate D2E/DX2 ! ! A9 A(3,2,17) 123.4043 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.3369 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.6111 estimate D2E/DX2 ! ! A12 A(3,4,12) 119.6111 estimate D2E/DX2 ! ! A13 A(5,4,12) 120.6726 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.6645 estimate D2E/DX2 ! ! A15 A(4,5,16) 119.8854 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.4501 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.7669 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.5698 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.663 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.7274 estimate D2E/DX2 ! ! A21 A(6,7,11) 118.4644 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.7274 estimate D2E/DX2 ! ! A23 A(7,8,9) 114.9118 estimate D2E/DX2 ! ! A24 A(7,8,10) 114.9118 estimate D2E/DX2 ! ! A25 A(9,8,10) 111.0876 estimate D2E/DX2 ! ! A26 A(7,11,12) 120.7669 estimate D2E/DX2 ! ! A27 A(7,11,14) 119.663 estimate D2E/DX2 ! ! A28 A(12,11,14) 119.5698 estimate D2E/DX2 ! ! A29 A(4,12,11) 119.6645 estimate D2E/DX2 ! ! A30 A(4,12,13) 119.8854 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.4501 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 59.0452 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -120.9548 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) -59.0452 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 120.9548 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) -91.8518 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 91.8518 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -176.4571 estimate D2E/DX2 ! ! D12 D(3,4,5,16) 3.4897 estimate D2E/DX2 ! ! D13 D(12,4,5,6) -0.2008 estimate D2E/DX2 ! ! D14 D(12,4,5,16) 179.746 estimate D2E/DX2 ! ! D15 D(3,4,12,11) 176.4571 estimate D2E/DX2 ! ! D16 D(3,4,12,13) -3.4897 estimate D2E/DX2 ! ! D17 D(5,4,12,11) 0.2008 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -179.746 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.0752 estimate D2E/DX2 ! ! D20 D(4,5,6,15) 179.8833 estimate D2E/DX2 ! ! D21 D(16,5,6,7) -179.8713 estimate D2E/DX2 ! ! D22 D(16,5,6,15) -0.0632 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 176.8031 estimate D2E/DX2 ! ! D24 D(5,6,7,11) 0.0472 estimate D2E/DX2 ! ! D25 D(15,6,7,8) -3.0048 estimate D2E/DX2 ! ! D26 D(15,6,7,11) -179.7607 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 26.2709 estimate D2E/DX2 ! ! D28 D(6,7,8,10) 157.0469 estimate D2E/DX2 ! ! D29 D(11,7,8,9) -157.0469 estimate D2E/DX2 ! ! D30 D(11,7,8,10) -26.2709 estimate D2E/DX2 ! ! D31 D(6,7,11,12) -0.0472 estimate D2E/DX2 ! ! D32 D(6,7,11,14) 179.7607 estimate D2E/DX2 ! ! D33 D(8,7,11,12) -176.8031 estimate D2E/DX2 ! ! D34 D(8,7,11,14) 3.0048 estimate D2E/DX2 ! ! D35 D(7,11,12,4) -0.0752 estimate D2E/DX2 ! ! D36 D(7,11,12,13) 179.8713 estimate D2E/DX2 ! ! D37 D(14,11,12,4) -179.8833 estimate D2E/DX2 ! ! D38 D(14,11,12,13) 0.0632 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 1.500873 3 8 0 1.272404 0.000000 1.982645 4 6 0 1.458500 0.000000 3.377607 5 6 0 1.587660 1.204405 4.051306 6 6 0 1.845029 1.204428 5.416209 7 6 0 1.977401 0.000000 6.120952 8 7 0 2.301697 -0.000000 7.479455 9 1 0 2.029202 0.833431 7.982222 10 1 0 2.029202 -0.833431 7.982222 11 6 0 1.845029 -1.204428 5.416209 12 6 0 1.587660 -1.204405 4.051306 13 1 0 1.488409 -2.137976 3.511506 14 1 0 1.947637 -2.147184 5.941175 15 1 0 1.947637 2.147184 5.941175 16 1 0 1.488409 2.137976 3.511506 17 8 0 -0.977849 0.000000 2.207612 18 1 0 0.528232 -0.880698 -0.369605 19 1 0 -1.022314 -0.000000 -0.368347 20 1 0 0.528232 0.880698 -0.369605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500873 0.000000 3 O 2.355821 1.360558 0.000000 4 C 3.679055 2.376836 1.407320 0.000000 5 C 4.514902 3.236660 2.414402 1.386054 0.000000 6 C 5.847230 4.492731 3.683464 2.399156 1.388956 7 C 6.432430 5.025459 4.197928 2.791989 2.426092 8 N 7.825603 6.406345 5.592349 4.187618 3.703059 9 H 8.278172 6.842525 6.104283 4.714105 3.972994 10 H 8.278172 6.842525 6.104283 4.714105 4.449700 11 C 5.847230 4.492731 3.683464 2.399156 2.780589 12 C 4.514902 3.236660 2.414402 1.386054 2.408811 13 H 4.372297 3.290737 2.637236 2.142374 3.387144 14 H 6.610691 5.302826 4.553712 3.379576 3.864496 15 H 6.610691 5.302826 4.553712 3.379576 2.142432 16 H 4.372297 3.290737 2.637236 2.142374 1.082954 17 O 2.414485 1.206511 2.261471 2.702717 3.381070 18 H 1.091452 2.133858 2.619638 3.960129 5.001450 19 H 1.086649 2.130519 3.285255 4.492951 5.272181 20 H 1.091452 2.133858 2.619638 3.960129 4.557591 6 7 8 9 10 6 C 0.000000 7 C 1.401724 0.000000 8 N 2.432319 1.396675 0.000000 9 H 2.599227 2.040004 1.010760 0.000000 10 H 3.281952 2.040004 1.010760 1.666862 0.000000 11 C 2.408855 1.401724 2.432319 3.281952 2.599227 12 C 2.780589 2.426092 3.703059 4.449700 3.972994 13 H 3.863513 3.408703 4.580065 5.395277 4.688453 14 H 3.394026 2.154902 2.664970 3.613390 2.428677 15 H 1.083931 2.154902 2.664970 2.428677 3.613390 16 H 2.150949 3.408703 4.580065 4.688453 5.395277 17 O 4.440088 4.903848 6.208683 6.563770 6.563770 18 H 6.289463 6.708431 8.094971 8.657030 8.485762 19 H 6.567602 7.149076 8.522737 8.929634 8.929634 20 H 5.942592 6.708431 8.094971 8.485762 8.657030 11 12 13 14 15 11 C 0.000000 12 C 1.388956 0.000000 13 H 2.150949 1.082954 0.000000 14 H 1.083931 2.142432 2.472704 0.000000 15 H 3.394026 3.864496 4.947400 4.294367 0.000000 16 H 3.863513 3.387144 4.275952 4.947400 2.472704 17 O 4.440088 3.381070 3.514756 5.206568 5.206568 18 H 5.942592 4.557591 4.191147 6.591255 7.142039 19 H 6.567602 5.272181 5.091948 7.296648 7.296648 20 H 6.289463 5.001450 5.009727 7.142039 6.591255 16 17 18 19 20 16 H 0.000000 17 O 3.514756 0.000000 18 H 5.009727 3.112227 0.000000 19 H 5.091948 2.576343 1.783206 0.000000 20 H 4.191147 3.112227 1.761396 1.783206 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 -0.427637 3.887146 0.000000 2 6 0 -0.705745 2.412264 0.000000 3 8 0 0.455354 1.703063 -0.000000 4 6 0 0.379745 0.297775 -0.000000 5 6 0 0.381834 -0.388191 1.204405 6 6 0 0.381834 -1.777146 1.204428 7 6 0 0.381326 -2.494213 -0.000000 8 7 0 0.448280 -3.889282 -0.000000 9 1 0 0.087343 -4.332849 0.833431 10 1 0 0.087343 -4.332849 -0.833431 11 6 0 0.381834 -1.777146 -1.204428 12 6 0 0.381834 -0.388191 -1.204405 13 1 0 0.384325 0.160652 -2.137976 14 1 0 0.385390 -2.312034 -2.147184 15 1 0 0.385390 -2.312034 2.147184 16 1 0 0.384325 0.160652 2.137976 17 8 0 -1.797616 1.898956 0.000000 18 1 0 0.159934 4.152471 -0.880698 19 1 0 -1.363994 4.438546 0.000000 20 1 0 0.159934 4.152471 0.880698 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5279137 0.5587738 0.5357049 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 577.4588587178 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 -0.427637 3.887146 0.000000 2 C 2 1.9255 1.100 -0.705745 2.412264 0.000000 3 O 3 1.7500 1.100 0.455354 1.703063 0.000000 4 C 4 1.9255 1.100 0.379745 0.297775 0.000000 5 C 5 1.9255 1.100 0.381834 -0.388191 1.204405 6 C 6 1.9255 1.100 0.381834 -1.777146 1.204428 7 C 7 1.9255 1.100 0.381326 -2.494213 -0.000000 8 N 8 1.8300 1.100 0.448280 -3.889282 -0.000000 9 H 9 1.4430 1.100 0.087343 -4.332849 0.833431 10 H 10 1.4430 1.100 0.087343 -4.332849 -0.833431 11 C 11 1.9255 1.100 0.381834 -1.777146 -1.204428 12 C 12 1.9255 1.100 0.381834 -0.388191 -1.204405 13 H 13 1.4430 1.100 0.384325 0.160652 -2.137976 14 H 14 1.4430 1.100 0.385390 -2.312034 -2.147184 15 H 15 1.4430 1.100 0.385390 -2.312034 2.147184 16 H 16 1.4430 1.100 0.384325 0.160652 2.137976 17 O 17 1.7500 1.100 -1.797616 1.898956 0.000000 18 H 18 1.4430 1.100 0.159934 4.152471 -0.880698 19 H 19 1.4430 1.100 -1.363994 4.438546 0.000000 20 H 20 1.4430 1.100 0.159934 4.152471 0.880698 ------------------------------------------------------------------------------ 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 3.22D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1400 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1420 64. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -515.657339789 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 -14.32302 -10.31828 -10.23325 Alpha occ. eigenvalues -- -10.22239 -10.18424 -10.18422 -10.18221 -10.17848 Alpha occ. eigenvalues -- -10.17847 -1.12308 -1.04008 -0.92800 -0.85540 Alpha occ. eigenvalues -- -0.77603 -0.76253 -0.72972 -0.64214 -0.63420 Alpha occ. eigenvalues -- -0.57967 -0.52912 -0.52673 -0.50697 -0.49773 Alpha occ. eigenvalues -- -0.47985 -0.45469 -0.44771 -0.43278 -0.43051 Alpha occ. eigenvalues -- -0.42089 -0.39343 -0.39282 -0.38806 -0.36464 Alpha occ. eigenvalues -- -0.32699 -0.32192 -0.29785 -0.26887 -0.21918 Alpha virt. eigenvalues -- -0.02611 -0.01090 -0.00869 0.00160 0.00875 Alpha virt. eigenvalues -- 0.02462 0.02890 0.04342 0.04552 0.04698 Alpha virt. eigenvalues -- 0.05828 0.06317 0.07056 0.07935 0.08057 Alpha virt. eigenvalues -- 0.08164 0.09766 0.10521 0.11278 0.11316 Alpha virt. eigenvalues -- 0.11588 0.13245 0.13543 0.13631 0.14038 Alpha virt. eigenvalues -- 0.14800 0.15016 0.15278 0.15439 0.17083 Alpha virt. eigenvalues -- 0.18011 0.18404 0.19212 0.19455 0.19810 Alpha virt. eigenvalues -- 0.19821 0.20258 0.20840 0.21587 0.21992 Alpha virt. eigenvalues -- 0.22587 0.22798 0.22818 0.23658 0.24251 Alpha virt. eigenvalues -- 0.25062 0.25573 0.25688 0.26600 0.27188 Alpha virt. eigenvalues -- 0.27384 0.29242 0.30323 0.30434 0.31108 Alpha virt. eigenvalues -- 0.32500 0.33384 0.33493 0.34331 0.34527 Alpha virt. eigenvalues -- 0.35091 0.36593 0.37100 0.41822 0.42490 Alpha virt. eigenvalues -- 0.42909 0.45775 0.46480 0.47410 0.49399 Alpha virt. eigenvalues -- 0.49699 0.50418 0.50758 0.52574 0.52600 Alpha virt. eigenvalues -- 0.53209 0.53705 0.55336 0.56006 0.56905 Alpha virt. eigenvalues -- 0.58786 0.59383 0.59802 0.61250 0.62234 Alpha virt. eigenvalues -- 0.63492 0.64382 0.64468 0.65495 0.66359 Alpha virt. eigenvalues -- 0.66554 0.67692 0.68163 0.69816 0.70326 Alpha virt. eigenvalues -- 0.70646 0.74013 0.74345 0.75606 0.75734 Alpha virt. eigenvalues -- 0.76572 0.76923 0.77674 0.78582 0.80491 Alpha virt. eigenvalues -- 0.81415 0.82106 0.82984 0.83056 0.83823 Alpha virt. eigenvalues -- 0.84698 0.85142 0.86279 0.87318 0.88071 Alpha virt. eigenvalues -- 0.90311 0.90612 0.96716 0.99184 1.00206 Alpha virt. eigenvalues -- 1.03383 1.04725 1.06347 1.09357 1.09761 Alpha virt. eigenvalues -- 1.10290 1.10566 1.11290 1.12963 1.15730 Alpha virt. eigenvalues -- 1.16234 1.17010 1.21431 1.23369 1.23498 Alpha virt. eigenvalues -- 1.25115 1.25925 1.29114 1.29164 1.29915 Alpha virt. eigenvalues -- 1.31358 1.32492 1.33225 1.33824 1.34732 Alpha virt. eigenvalues -- 1.36522 1.38900 1.39223 1.44062 1.44938 Alpha virt. eigenvalues -- 1.46615 1.47053 1.50055 1.51716 1.52455 Alpha virt. eigenvalues -- 1.53543 1.57725 1.60550 1.61746 1.62430 Alpha virt. eigenvalues -- 1.67210 1.67907 1.69422 1.70338 1.72380 Alpha virt. eigenvalues -- 1.76235 1.77060 1.77905 1.82508 1.85045 Alpha virt. eigenvalues -- 1.86199 1.87083 1.89675 1.94845 1.96555 Alpha virt. eigenvalues -- 1.98597 1.99712 2.02602 2.04312 2.04574 Alpha virt. eigenvalues -- 2.12367 2.14167 2.19093 2.22784 2.23109 Alpha virt. eigenvalues -- 2.27940 2.30898 2.32845 2.33066 2.36972 Alpha virt. eigenvalues -- 2.38838 2.40121 2.47466 2.49351 2.54718 Alpha virt. eigenvalues -- 2.56158 2.59469 2.60435 2.60482 2.62559 Alpha virt. eigenvalues -- 2.65464 2.66710 2.68815 2.72364 2.73862 Alpha virt. eigenvalues -- 2.74688 2.77475 2.78396 2.79986 2.82815 Alpha virt. eigenvalues -- 2.82930 2.84170 2.85716 2.88966 2.89294 Alpha virt. eigenvalues -- 2.93362 3.00306 3.03540 3.09251 3.09922 Alpha virt. eigenvalues -- 3.10915 3.12913 3.15426 3.17117 3.17406 Alpha virt. eigenvalues -- 3.21357 3.27802 3.28381 3.29302 3.31463 Alpha virt. eigenvalues -- 3.31734 3.33421 3.35844 3.36173 3.38051 Alpha virt. eigenvalues -- 3.40068 3.42144 3.43314 3.46584 3.46599 Alpha virt. eigenvalues -- 3.47309 3.49284 3.51915 3.52529 3.56532 Alpha virt. eigenvalues -- 3.57671 3.57890 3.58740 3.60936 3.62805 Alpha virt. eigenvalues -- 3.64128 3.64567 3.68257 3.74946 3.76651 Alpha virt. eigenvalues -- 3.76902 3.77967 3.83509 3.83537 3.83855 Alpha virt. eigenvalues -- 3.90548 3.94721 3.94946 3.95393 3.99100 Alpha virt. eigenvalues -- 4.02058 4.04432 4.15977 4.20179 4.27285 Alpha virt. eigenvalues -- 4.32539 4.38820 4.52092 4.55232 4.73769 Alpha virt. eigenvalues -- 4.80224 4.86249 4.99655 5.02493 5.07507 Alpha virt. eigenvalues -- 5.09084 5.10441 5.16381 5.26222 5.33014 Alpha virt. eigenvalues -- 5.38308 5.38885 5.47615 5.82601 6.08685 Alpha virt. eigenvalues -- 6.77252 6.87149 6.96681 7.00110 7.04015 Alpha virt. eigenvalues -- 7.20825 7.21287 7.26056 7.38417 7.51288 Alpha virt. eigenvalues -- 23.63604 23.98134 23.99469 24.01782 24.04972 Alpha virt. eigenvalues -- 24.12999 24.13907 24.17865 35.71124 49.99865 Alpha virt. eigenvalues -- 50.01491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273660 0.097087 -0.133250 0.010434 -0.044823 0.027809 2 C 0.097087 4.887850 0.261803 0.001131 0.035740 -0.076002 3 O -0.133250 0.261803 8.322747 0.553658 -0.216822 -0.036267 4 C 0.010434 0.001131 0.553658 8.819222 -1.329808 0.300372 5 C -0.044823 0.035740 -0.216822 -1.329808 8.905335 -0.320350 6 C 0.027809 -0.076002 -0.036267 0.300372 -0.320350 6.733733 7 C -0.016907 -0.001605 -0.014280 -1.261936 0.672254 -0.211483 8 N 0.000543 0.000879 -0.000011 0.024330 0.045882 -0.117259 9 H -0.000004 -0.000079 -0.000015 0.001084 -0.006180 -0.034714 10 H -0.000004 -0.000079 -0.000015 0.001084 -0.004252 0.048394 11 C 0.027809 -0.076002 -0.036267 0.300372 -0.938978 0.433092 12 C -0.044823 0.035740 -0.216822 -1.329808 -1.218907 -0.938978 13 H -0.000897 -0.000173 0.002030 -0.113891 0.037515 -0.014254 14 H -0.000132 -0.000008 -0.000514 0.017587 -0.012921 -0.001599 15 H -0.000132 -0.000008 -0.000514 0.017587 -0.029883 0.490145 16 H -0.000897 -0.000173 0.002030 -0.113891 0.494840 -0.096191 17 O 0.037016 0.428444 -0.120980 0.196341 -0.098546 0.014784 18 H 0.396321 -0.026797 0.002291 -0.009108 -0.008026 -0.001206 19 H 0.461282 -0.084359 0.005841 0.004287 -0.001616 -0.000102 20 H 0.396321 -0.026797 0.002291 -0.009108 0.015052 0.001798 7 8 9 10 11 12 1 C -0.016907 0.000543 -0.000004 -0.000004 0.027809 -0.044823 2 C -0.001605 0.000879 -0.000079 -0.000079 -0.076002 0.035740 3 O -0.014280 -0.000011 -0.000015 -0.000015 -0.036267 -0.216822 4 C -1.261936 0.024330 0.001084 0.001084 0.300372 -1.329808 5 C 0.672254 0.045882 -0.006180 -0.004252 -0.938978 -1.218907 6 C -0.211483 -0.117259 -0.034714 0.048394 0.433092 -0.938978 7 C 6.028329 0.211403 -0.025831 -0.025831 -0.211483 0.672254 8 N 0.211403 6.726775 0.368175 0.368175 -0.117259 0.045882 9 H -0.025831 0.368175 0.426275 -0.030766 0.048394 -0.004252 10 H -0.025831 0.368175 -0.030766 0.426275 -0.034714 -0.006180 11 C -0.211483 -0.117259 0.048394 -0.034714 6.733733 -0.320350 12 C 0.672254 0.045882 -0.004252 -0.006180 -0.320350 8.905335 13 H 0.041861 -0.000789 0.000023 -0.000029 -0.096191 0.494840 14 H -0.120372 -0.002951 -0.000110 0.005018 0.490145 -0.029883 15 H -0.120372 -0.002951 0.005018 -0.000110 -0.001599 -0.012921 16 H 0.041861 -0.000789 -0.000029 0.000023 -0.014254 0.037515 17 O -0.017557 -0.000032 0.000001 0.000001 0.014784 -0.098546 18 H 0.000199 -0.000000 -0.000000 0.000000 0.001798 0.015052 19 H -0.000040 -0.000000 0.000000 0.000000 -0.000102 -0.001616 20 H 0.000199 -0.000000 0.000000 -0.000000 -0.001206 -0.008026 13 14 15 16 17 18 1 C -0.000897 -0.000132 -0.000132 -0.000897 0.037016 0.396321 2 C -0.000173 -0.000008 -0.000008 -0.000173 0.428444 -0.026797 3 O 0.002030 -0.000514 -0.000514 0.002030 -0.120980 0.002291 4 C -0.113891 0.017587 0.017587 -0.113891 0.196341 -0.009108 5 C 0.037515 -0.012921 -0.029883 0.494840 -0.098546 -0.008026 6 C -0.014254 -0.001599 0.490145 -0.096191 0.014784 -0.001206 7 C 0.041861 -0.120372 -0.120372 0.041861 -0.017557 0.000199 8 N -0.000789 -0.002951 -0.002951 -0.000789 -0.000032 -0.000000 9 H 0.000023 -0.000110 0.005018 -0.000029 0.000001 -0.000000 10 H -0.000029 0.005018 -0.000110 0.000023 0.000001 0.000000 11 C -0.096191 0.490145 -0.001599 -0.014254 0.014784 0.001798 12 C 0.494840 -0.029883 -0.012921 0.037515 -0.098546 0.015052 13 H 0.543634 -0.005636 0.000091 -0.000351 -0.001630 -0.000050 14 H -0.005636 0.555479 -0.000342 0.000091 -0.000017 0.000000 15 H 0.000091 -0.000342 0.555479 -0.005636 -0.000017 -0.000000 16 H -0.000351 0.000091 -0.005636 0.543634 -0.001630 0.000012 17 O -0.001630 -0.000017 -0.000017 -0.001630 8.121490 0.000396 18 H -0.000050 0.000000 -0.000000 0.000012 0.000396 0.515834 19 H 0.000007 0.000000 0.000000 0.000007 0.000238 -0.023363 20 H 0.000012 -0.000000 0.000000 -0.000050 0.000396 -0.024290 19 20 1 C 0.461282 0.396321 2 C -0.084359 -0.026797 3 O 0.005841 0.002291 4 C 0.004287 -0.009108 5 C -0.001616 0.015052 6 C -0.000102 0.001798 7 C -0.000040 0.000199 8 N -0.000000 -0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 C -0.000102 -0.001206 12 C -0.001616 -0.008026 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 0.000238 0.000396 18 H -0.023363 -0.024290 19 H 0.510947 -0.023363 20 H -0.023363 0.515834 Mulliken charges: 1 1 C -0.486414 2 C 0.543408 3 O -0.376934 4 C -0.079939 5 C 0.024494 6 C -0.201721 7 C 0.359339 8 N -0.550003 9 H 0.253012 10 H 0.253012 11 C -0.201721 12 C 0.024494 13 H 0.113877 14 H 0.106165 15 H 0.106165 16 H 0.113877 17 O -0.474939 18 H 0.160938 19 H 0.151952 20 H 0.160938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012586 2 C 0.543408 3 O -0.376934 4 C -0.079939 5 C 0.138371 6 C -0.095556 7 C 0.359339 8 N -0.043980 11 C -0.095556 12 C 0.138371 17 O -0.474939 Electronic spatial extent (au): = 2131.0925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0326 Y= -1.2520 Z= -0.0000 Tot= 1.6229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2370 YY= -41.2653 ZZ= -56.0306 XY= 7.4901 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0594 YY= 16.9123 ZZ= 2.1471 XY= 7.4901 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5001 YYY= -3.0764 ZZZ= 0.0000 XYY= -21.7746 XXY= 2.5285 XXZ= 0.0000 XZZ= 0.8933 YZZ= -7.4978 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.2107 YYYY= -1743.2420 ZZZZ= -297.1102 XXXY= 220.3288 XXXZ= -0.0000 YYYX= 260.2785 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -476.6727 XXZZ= -105.9750 YYZZ= -364.0926 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 60.8135 N-N= 5.774588587178D+02 E-N=-2.359066469109D+03 KE= 5.135934508480D+02 Symmetry A' KE= 4.196445095755D+02 Symmetry A" KE= 9.394894127245D+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 -0.000069790 -0.000000000 -0.000010927 2 6 0.000059690 -0.000000000 0.000030367 3 8 -0.000063263 -0.000000000 -0.000030654 4 6 0.000022779 -0.000000000 0.000213098 5 6 0.000009791 -0.000216442 -0.000100992 6 6 0.000022224 0.000046201 -0.000148710 7 6 -0.000043435 0.000000000 0.000122054 8 7 0.000045775 -0.000000000 -0.000029404 9 1 -0.000030573 0.000129218 0.000041361 10 1 -0.000030573 -0.000129218 0.000041361 11 6 0.000022224 -0.000046201 -0.000148710 12 6 0.000009791 0.000216442 -0.000100992 13 1 -0.000011790 -0.000075879 0.000015384 14 1 0.000008478 -0.000047177 0.000062970 15 1 0.000008478 0.000047177 0.000062970 16 1 -0.000011790 0.000075879 0.000015384 17 8 -0.000018053 -0.000000000 -0.000032623 18 1 0.000049262 0.000098969 -0.000017243 19 1 -0.000028485 0.000000000 0.000032548 20 1 0.000049262 -0.000098969 -0.000017243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216442 RMS 0.000074793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134299 RMS 0.000043678 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 0.01595 0.01736 0.01977 Eigenvalues --- 0.02087 0.02144 0.02151 0.02171 0.02208 Eigenvalues --- 0.02214 0.02252 0.02254 0.02268 0.04427 Eigenvalues --- 0.07405 0.07524 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 --- 0.24957 0.25000 0.25000 0.25000 0.32286 Eigenvalues --- 0.34645 0.34645 0.35203 0.35524 0.35524 Eigenvalues --- 0.35640 0.35640 0.42343 0.42503 0.44429 Eigenvalues --- 0.45846 0.45846 0.45910 0.46176 0.47000 Eigenvalues --- 0.47501 0.47923 0.52835 1.01618 RFO step: Lambda=-8.97455525D-07 EMin= 7.54396962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096434 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.19D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83624 0.00001 0.00000 0.00003 0.00003 2.83627 R2 2.06254 -0.00005 0.00000 -0.00015 -0.00015 2.06240 R3 2.05347 0.00002 0.00000 0.00005 0.00005 2.05352 R4 2.06254 -0.00005 0.00000 -0.00015 -0.00015 2.06240 R5 2.57108 -0.00002 0.00000 -0.00004 -0.00004 2.57104 R6 2.27997 -0.00000 0.00000 -0.00000 -0.00000 2.27997 R7 2.65945 0.00004 0.00000 0.00010 0.00010 2.65955 R8 2.61926 -0.00012 0.00000 -0.00027 -0.00027 2.61899 R9 2.61926 -0.00012 0.00000 -0.00027 -0.00027 2.61899 R10 2.62475 0.00000 0.00000 0.00000 0.00000 2.62475 R11 2.04649 0.00006 0.00000 0.00017 0.00017 2.04665 R12 2.64887 0.00008 0.00000 0.00020 0.00020 2.64907 R13 2.04833 0.00007 0.00000 0.00020 0.00020 2.04854 R14 2.63933 0.00005 0.00000 0.00010 0.00010 2.63944 R15 2.64887 0.00008 0.00000 0.00020 0.00020 2.64907 R16 1.91006 0.00013 0.00000 0.00029 0.00029 1.91035 R17 1.91006 0.00013 0.00000 0.00029 0.00029 1.91035 R18 2.62475 0.00000 0.00000 0.00000 0.00000 2.62475 R19 2.04833 0.00007 0.00000 0.00020 0.00020 2.04854 R20 2.04649 0.00006 0.00000 0.00017 0.00017 2.04665 A1 1.91626 0.00004 0.00000 0.00019 0.00019 1.91646 A2 1.91662 -0.00005 0.00000 -0.00018 -0.00018 1.91645 A3 1.91626 0.00004 0.00000 0.00019 0.00019 1.91646 A4 1.91828 0.00003 0.00000 0.00036 0.00036 1.91864 A5 1.87779 -0.00010 0.00000 -0.00094 -0.00094 1.87685 A6 1.91828 0.00003 0.00000 0.00036 0.00036 1.91864 A7 1.93275 0.00003 0.00000 0.00012 0.00012 1.93287 A8 2.19663 -0.00006 0.00000 -0.00023 -0.00023 2.19640 A9 2.15381 0.00003 0.00000 0.00011 0.00011 2.15392 A10 2.06537 0.00004 0.00000 0.00018 0.00018 2.06555 A11 2.08761 -0.00002 0.00000 -0.00003 -0.00003 2.08757 A12 2.08761 -0.00002 0.00000 -0.00003 -0.00003 2.08757 A13 2.10613 0.00004 0.00000 0.00006 0.00006 2.10620 A14 2.08854 0.00002 0.00000 0.00006 0.00006 2.08859 A15 2.09240 0.00004 0.00000 0.00029 0.00029 2.09268 A16 2.10225 -0.00006 0.00000 -0.00034 -0.00034 2.10191 A17 2.10778 -0.00001 0.00000 0.00001 0.00001 2.10779 A18 2.08689 0.00004 0.00000 0.00020 0.00020 2.08709 A19 2.08851 -0.00003 0.00000 -0.00021 -0.00021 2.08831 A20 2.10709 0.00003 0.00000 0.00009 0.00009 2.10719 A21 2.06759 -0.00007 0.00000 -0.00020 -0.00020 2.06740 A22 2.10709 0.00003 0.00000 0.00009 0.00009 2.10719 A23 2.00559 -0.00002 0.00000 -0.00011 -0.00011 2.00548 A24 2.00559 -0.00002 0.00000 -0.00011 -0.00011 2.00548 A25 1.93884 0.00004 0.00000 0.00030 0.00030 1.93914 A26 2.10778 -0.00001 0.00000 0.00001 0.00001 2.10779 A27 2.08851 -0.00003 0.00000 -0.00021 -0.00021 2.08831 A28 2.08689 0.00004 0.00000 0.00020 0.00020 2.08709 A29 2.08854 0.00002 0.00000 0.00006 0.00006 2.08859 A30 2.09240 0.00004 0.00000 0.00029 0.00029 2.09268 A31 2.10225 -0.00006 0.00000 -0.00034 -0.00034 2.10191 D1 1.03053 -0.00003 0.00000 -0.00045 -0.00045 1.03008 D2 -2.11106 -0.00003 0.00000 -0.00045 -0.00045 -2.11151 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 -1.03053 0.00003 0.00000 0.00045 0.00045 -1.03008 D6 2.11106 0.00003 0.00000 0.00045 0.00045 2.11151 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 -1.60312 0.00000 0.00000 -0.00004 -0.00004 -1.60316 D10 1.60312 -0.00000 0.00000 0.00004 0.00004 1.60316 D11 -3.07976 -0.00002 0.00000 -0.00077 -0.00077 -3.08053 D12 0.06091 0.00000 0.00000 0.00004 0.00004 0.06095 D13 -0.00350 -0.00002 0.00000 -0.00085 -0.00085 -0.00436 D14 3.13716 -0.00000 0.00000 -0.00004 -0.00004 3.13712 D15 3.07976 0.00002 0.00000 0.00077 0.00077 3.08053 D16 -0.06091 -0.00000 0.00000 -0.00004 -0.00004 -0.06095 D17 0.00350 0.00002 0.00000 0.00085 0.00085 0.00436 D18 -3.13716 0.00000 0.00000 0.00004 0.00004 -3.13712 D19 0.00131 -0.00000 0.00000 -0.00027 -0.00027 0.00104 D20 3.13956 0.00002 0.00000 0.00072 0.00072 3.14028 D21 -3.13935 -0.00002 0.00000 -0.00108 -0.00108 -3.14043 D22 -0.00110 -0.00000 0.00000 -0.00009 -0.00009 -0.00119 D23 3.08580 0.00002 0.00000 0.00116 0.00116 3.08695 D24 0.00082 0.00003 0.00000 0.00135 0.00135 0.00218 D25 -0.05244 0.00000 0.00000 0.00016 0.00016 -0.05228 D26 -3.13742 0.00001 0.00000 0.00036 0.00036 -3.13706 D27 0.45851 -0.00000 0.00000 -0.00001 -0.00001 0.45850 D28 2.74099 0.00001 0.00000 0.00022 0.00022 2.74121 D29 -2.74099 -0.00001 0.00000 -0.00022 -0.00022 -2.74121 D30 -0.45851 0.00000 0.00000 0.00001 0.00001 -0.45850 D31 -0.00082 -0.00003 0.00000 -0.00135 -0.00135 -0.00218 D32 3.13742 -0.00001 0.00000 -0.00036 -0.00036 3.13706 D33 -3.08580 -0.00002 0.00000 -0.00116 -0.00116 -3.08695 D34 0.05244 -0.00000 0.00000 -0.00016 -0.00016 0.05228 D35 -0.00131 0.00000 0.00000 0.00027 0.00027 -0.00104 D36 3.13935 0.00002 0.00000 0.00108 0.00108 3.14043 D37 -3.13956 -0.00002 0.00000 -0.00072 -0.00072 -3.14028 D38 0.00110 0.00000 0.00000 0.00009 0.00009 0.00119 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003805 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-4.487347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000766 -0.000000 0.000274 2 6 0 -0.000072 -0.000000 1.501163 3 8 0 1.272476 -0.000000 1.982492 4 6 0 1.459303 -0.000000 3.377410 5 6 0 1.588842 1.204301 4.050926 6 6 0 1.846010 1.204446 5.415868 7 6 0 1.977490 0.000000 6.120953 8 7 0 2.300246 0.000000 7.479880 9 1 0 2.027189 0.833644 7.982300 10 1 0 2.027189 -0.833644 7.982300 11 6 0 1.846010 -1.204446 5.415868 12 6 0 1.588842 -1.204301 4.050926 13 1 0 1.489348 -2.138088 3.511369 14 1 0 1.948288 -2.147237 5.941057 15 1 0 1.948288 2.147237 5.941057 16 1 0 1.489348 2.138088 3.511369 17 8 0 -0.977753 -0.000000 2.208132 18 1 0 0.527620 -0.880333 -0.369748 19 1 0 -1.023342 -0.000000 -0.367426 20 1 0 0.527620 0.880333 -0.369748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355915 1.360535 0.000000 4 C 3.679245 2.376989 1.407373 0.000000 5 C 4.514973 3.236708 2.414301 1.385910 0.000000 6 C 5.847216 4.492619 3.683436 2.399072 1.388957 7 C 6.432434 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592636 4.187774 3.703264 9 H 8.277699 6.841775 6.104281 4.714072 3.973064 10 H 8.277699 6.841775 6.104281 4.714072 4.449839 11 C 5.847216 4.492619 3.683436 2.399072 2.780516 12 C 4.514973 3.236708 2.414301 1.385910 2.408603 13 H 4.372603 3.291007 2.637408 2.142492 3.387121 14 H 6.610775 5.302772 4.553854 3.379648 3.864532 15 H 6.610775 5.302772 4.553854 3.379648 2.142644 16 H 4.372603 3.291007 2.637408 2.142492 1.083041 17 O 2.414361 1.206509 2.261513 2.703045 3.381367 18 H 1.091373 2.133952 2.619700 3.960330 5.001425 19 H 1.086676 2.130424 3.285254 4.493030 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 2.599402 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408893 1.401828 2.432523 3.282257 2.599402 12 C 2.780516 2.426190 3.703264 4.449839 3.973064 13 H 3.863530 3.408758 4.580180 5.395339 4.688290 14 H 3.394123 2.154958 2.665047 3.613662 2.428667 15 H 1.084038 2.154958 2.665047 2.428667 3.613662 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440034 4.903430 6.207786 6.562443 6.562443 18 H 6.289500 6.708674 8.095298 8.656970 8.485729 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942774 6.708674 8.095298 8.485729 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 1.084038 2.142644 2.472669 0.000000 15 H 3.394123 3.864532 4.947527 4.294475 0.000000 16 H 3.863530 3.387121 4.276177 4.947527 2.472669 17 O 4.440034 3.381367 3.515173 5.206445 5.206445 18 H 5.942774 4.557796 4.191652 6.591632 7.142180 19 H 6.567371 5.272161 5.092160 7.296450 7.296450 20 H 6.289500 5.001425 5.009876 7.142180 6.591632 16 17 18 19 20 16 H 0.000000 17 O 3.515173 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092160 2.575962 1.783388 0.000000 20 H 4.191652 3.112330 1.760665 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): 3.5267898 0.5587800 0.5357413 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 577.4519152280 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33046/Gau-1409479.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000087 Ang= -0.01 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 3.11D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1357 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1149 208. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -515.657340243 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0040 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 -0.000054977 0.000000000 0.000008318 2 6 0.000063183 0.000000000 0.000011897 3 8 -0.000035960 -0.000000000 -0.000037764 4 6 0.000016557 0.000000000 0.000048946 5 6 -0.000019394 -0.000025784 -0.000024052 6 6 -0.000011290 0.000019794 -0.000015886 7 6 0.000011857 -0.000000000 0.000035632 8 7 -0.000008130 -0.000000000 0.000003344 9 1 -0.000002298 -0.000001985 -0.000009349 10 1 -0.000002298 0.000001985 -0.000009349 11 6 -0.000011290 -0.000019794 -0.000015886 12 6 -0.000019394 0.000025784 -0.000024052 13 1 0.000007941 -0.000008238 0.000012905 14 1 0.000006703 0.000004064 0.000005704 15 1 0.000006703 -0.000004064 0.000005704 16 1 0.000007941 0.000008238 0.000012905 17 8 -0.000012995 0.000000000 -0.000001704 18 1 0.000024570 0.000008527 -0.000009689 19 1 0.000008001 0.000000000 0.000012069 20 1 0.000024570 -0.000008527 -0.000009689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063183 RMS 0.000019053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042637 RMS 0.000009316 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.54D-07 DEPred=-4.49D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00754 0.01103 0.01595 0.01736 0.01975 Eigenvalues --- 0.02037 0.02144 0.02154 0.02194 0.02208 Eigenvalues --- 0.02214 0.02254 0.02261 0.02444 0.04440 Eigenvalues --- 0.07020 0.07404 0.14451 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.22000 0.22959 0.23992 0.24743 Eigenvalues --- 0.24948 0.24956 0.25000 0.25244 0.32294 Eigenvalues --- 0.34645 0.34787 0.35198 0.35524 0.35586 Eigenvalues --- 0.35640 0.35853 0.41566 0.42502 0.44304 Eigenvalues --- 0.45846 0.45910 0.45978 0.46841 0.47147 Eigenvalues --- 0.47516 0.47923 0.53171 1.01646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.05905942D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03742 -0.03742 Iteration 1 RMS(Cart)= 0.00011583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-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 -0.00001 0.00002 0.00001 2.06241 R3 2.05352 -0.00001 0.00000 -0.00003 -0.00003 2.05349 R4 2.06240 0.00001 -0.00001 0.00002 0.00001 2.06241 R5 2.57104 -0.00004 -0.00000 -0.00009 -0.00009 2.57095 R6 2.27997 0.00001 -0.00000 0.00001 0.00001 2.27998 R7 2.65955 0.00002 0.00000 0.00005 0.00006 2.65961 R8 2.61899 -0.00001 -0.00001 -0.00004 -0.00005 2.61894 R9 2.61899 -0.00001 -0.00001 -0.00004 -0.00005 2.61894 R10 2.62475 -0.00000 0.00000 -0.00000 -0.00000 2.62475 R11 2.04665 0.00000 0.00001 0.00000 0.00001 2.04666 R12 2.64907 0.00001 0.00001 0.00003 0.00003 2.64911 R13 2.04854 -0.00000 0.00001 0.00000 0.00001 2.04854 R14 2.63944 -0.00002 0.00000 -0.00004 -0.00004 2.63940 R15 2.64907 0.00001 0.00001 0.00003 0.00003 2.64911 R16 1.91035 -0.00001 0.00001 -0.00001 -0.00000 1.91035 R17 1.91035 -0.00001 0.00001 -0.00001 -0.00000 1.91035 R18 2.62475 -0.00000 0.00000 -0.00000 -0.00000 2.62475 R19 2.04854 -0.00000 0.00001 0.00000 0.00001 2.04854 R20 2.04665 0.00000 0.00001 0.00000 0.00001 2.04666 A1 1.91646 0.00001 0.00001 0.00004 0.00005 1.91650 A2 1.91645 -0.00001 -0.00001 -0.00004 -0.00005 1.91640 A3 1.91646 0.00001 0.00001 0.00004 0.00005 1.91650 A4 1.91864 0.00001 0.00001 0.00011 0.00013 1.91876 A5 1.87685 -0.00002 -0.00004 -0.00026 -0.00030 1.87656 A6 1.91864 0.00001 0.00001 0.00011 0.00013 1.91876 A7 1.93287 0.00002 0.00000 0.00007 0.00008 1.93294 A8 2.19640 -0.00002 -0.00001 -0.00008 -0.00009 2.19631 A9 2.15392 0.00000 0.00000 0.00001 0.00001 2.15393 A10 2.06555 -0.00002 0.00001 -0.00008 -0.00007 2.06548 A11 2.08757 -0.00000 -0.00000 -0.00001 -0.00001 2.08756 A12 2.08757 -0.00000 -0.00000 -0.00001 -0.00001 2.08756 A13 2.10620 0.00001 0.00000 0.00002 0.00002 2.10622 A14 2.08859 0.00000 0.00000 -0.00000 0.00000 2.08860 A15 2.09268 0.00002 0.00001 0.00012 0.00013 2.09281 A16 2.10191 -0.00002 -0.00001 -0.00012 -0.00013 2.10178 A17 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A18 2.08709 0.00001 0.00001 0.00006 0.00006 2.08715 A19 2.08831 -0.00001 -0.00001 -0.00006 -0.00006 2.08824 A20 2.10719 0.00000 0.00000 0.00001 0.00001 2.10720 A21 2.06740 -0.00001 -0.00001 -0.00002 -0.00003 2.06737 A22 2.10719 0.00000 0.00000 0.00001 0.00001 2.10720 A23 2.00548 -0.00001 -0.00000 -0.00007 -0.00007 2.00541 A24 2.00548 -0.00001 -0.00000 -0.00007 -0.00007 2.00541 A25 1.93914 0.00001 0.00001 0.00004 0.00006 1.93920 A26 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A27 2.08831 -0.00001 -0.00001 -0.00006 -0.00006 2.08824 A28 2.08709 0.00001 0.00001 0.00006 0.00006 2.08715 A29 2.08859 0.00000 0.00000 -0.00000 0.00000 2.08860 A30 2.09268 0.00002 0.00001 0.00012 0.00013 2.09281 A31 2.10191 -0.00002 -0.00001 -0.00012 -0.00013 2.10178 D1 1.03008 -0.00001 -0.00002 -0.00014 -0.00015 1.02992 D2 -2.11151 -0.00001 -0.00002 -0.00014 -0.00015 -2.11167 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 0.00002 0.00014 0.00015 -1.02992 D6 2.11151 0.00001 0.00002 0.00014 0.00015 2.11167 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 0.00004 0.00004 -1.60312 D10 1.60316 -0.00000 0.00000 -0.00004 -0.00004 1.60312 D11 -3.08053 0.00000 -0.00003 0.00007 0.00004 -3.08049 D12 0.06095 -0.00000 0.00000 -0.00017 -0.00017 0.06078 D13 -0.00436 0.00000 -0.00003 0.00014 0.00011 -0.00425 D14 3.13712 -0.00000 -0.00000 -0.00010 -0.00010 3.13702 D15 3.08053 -0.00000 0.00003 -0.00007 -0.00004 3.08049 D16 -0.06095 0.00000 -0.00000 0.00017 0.00017 -0.06078 D17 0.00436 -0.00000 0.00003 -0.00014 -0.00011 0.00425 D18 -3.13712 0.00000 0.00000 0.00010 0.00010 -3.13702 D19 0.00104 -0.00000 -0.00001 -0.00006 -0.00007 0.00097 D20 3.14028 -0.00001 0.00003 -0.00025 -0.00022 3.14006 D21 -3.14043 0.00000 -0.00004 0.00018 0.00014 -3.14029 D22 -0.00119 0.00000 -0.00000 -0.00001 -0.00001 -0.00120 D23 3.08695 0.00000 0.00004 0.00003 0.00008 3.08703 D24 0.00218 -0.00000 0.00005 -0.00001 0.00004 0.00221 D25 -0.05228 0.00000 0.00001 0.00022 0.00022 -0.05206 D26 -3.13706 0.00000 0.00001 0.00017 0.00018 -3.13688 D27 0.45850 0.00000 -0.00000 0.00001 0.00001 0.45852 D28 2.74121 -0.00000 0.00001 -0.00006 -0.00005 2.74115 D29 -2.74121 0.00000 -0.00001 0.00006 0.00005 -2.74115 D30 -0.45850 -0.00000 0.00000 -0.00001 -0.00001 -0.45852 D31 -0.00218 0.00000 -0.00005 0.00001 -0.00004 -0.00221 D32 3.13706 -0.00000 -0.00001 -0.00017 -0.00018 3.13688 D33 -3.08695 -0.00000 -0.00004 -0.00003 -0.00008 -3.08703 D34 0.05228 -0.00000 -0.00001 -0.00022 -0.00022 0.05206 D35 -0.00104 0.00000 0.00001 0.00006 0.00007 -0.00097 D36 3.14043 -0.00000 0.00004 -0.00018 -0.00014 3.14029 D37 -3.14028 0.00001 -0.00003 0.00025 0.00022 -3.14006 D38 0.00119 -0.00000 0.00000 0.00001 0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.529526D-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) 109.8042 -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) 123.4103 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3472 -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) 119.6677 -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) 120.7674 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.5813 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6512 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7328 -DE/DX = 0.0 ! ! A21 A(6,7,11) 118.4531 -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) 120.7674 -DE/DX = 0.0 ! ! A27 A(7,11,14) 119.6512 -DE/DX = 0.0 ! ! A28 A(12,11,14) 119.5813 -DE/DX = 0.0 ! ! A29 A(4,12,11) 119.6677 -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) 0.0598 -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) -0.0683 -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) -2.9956 -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) 2.9956 -DE/DX = 0.0 ! ! D35 D(7,11,12,4) -0.0598 -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) 0.0683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000766 -0.000000 0.000274 2 6 0 -0.000072 -0.000000 1.501163 3 8 0 1.272476 -0.000000 1.982492 4 6 0 1.459303 -0.000000 3.377410 5 6 0 1.588842 1.204301 4.050926 6 6 0 1.846010 1.204446 5.415868 7 6 0 1.977490 0.000000 6.120953 8 7 0 2.300246 0.000000 7.479880 9 1 0 2.027189 0.833644 7.982300 10 1 0 2.027189 -0.833644 7.982300 11 6 0 1.846010 -1.204446 5.415868 12 6 0 1.588842 -1.204301 4.050926 13 1 0 1.489348 -2.138088 3.511369 14 1 0 1.948288 -2.147237 5.941057 15 1 0 1.948288 2.147237 5.941057 16 1 0 1.489348 2.138088 3.511369 17 8 0 -0.977753 -0.000000 2.208132 18 1 0 0.527620 -0.880333 -0.369748 19 1 0 -1.023342 -0.000000 -0.367426 20 1 0 0.527620 0.880333 -0.369748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355915 1.360535 0.000000 4 C 3.679245 2.376989 1.407373 0.000000 5 C 4.514973 3.236708 2.414301 1.385910 0.000000 6 C 5.847216 4.492619 3.683436 2.399072 1.388957 7 C 6.432434 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592636 4.187774 3.703264 9 H 8.277699 6.841775 6.104281 4.714072 3.973064 10 H 8.277699 6.841775 6.104281 4.714072 4.449839 11 C 5.847216 4.492619 3.683436 2.399072 2.780516 12 C 4.514973 3.236708 2.414301 1.385910 2.408603 13 H 4.372603 3.291007 2.637408 2.142492 3.387121 14 H 6.610775 5.302772 4.553854 3.379648 3.864532 15 H 6.610775 5.302772 4.553854 3.379648 2.142644 16 H 4.372603 3.291007 2.637408 2.142492 1.083041 17 O 2.414361 1.206509 2.261513 2.703045 3.381367 18 H 1.091373 2.133952 2.619700 3.960330 5.001425 19 H 1.086676 2.130424 3.285254 4.493030 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 2.599402 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408893 1.401828 2.432523 3.282257 2.599402 12 C 2.780516 2.426190 3.703264 4.449839 3.973064 13 H 3.863530 3.408758 4.580180 5.395339 4.688290 14 H 3.394123 2.154958 2.665047 3.613662 2.428667 15 H 1.084038 2.154958 2.665047 2.428667 3.613662 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440034 4.903430 6.207786 6.562443 6.562443 18 H 6.289500 6.708674 8.095298 8.656970 8.485729 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942774 6.708674 8.095298 8.485729 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 1.084038 2.142644 2.472669 0.000000 15 H 3.394123 3.864532 4.947527 4.294475 0.000000 16 H 3.863530 3.387121 4.276177 4.947527 2.472669 17 O 4.440034 3.381367 3.515173 5.206445 5.206445 18 H 5.942774 4.557796 4.191652 6.591632 7.142180 19 H 6.567371 5.272161 5.092160 7.296450 7.296450 20 H 6.289500 5.001425 5.009876 7.142180 6.591632 16 17 18 19 20 16 H 0.000000 17 O 3.515173 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092160 2.575962 1.783388 0.000000 20 H 4.191652 3.112330 1.760665 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): 3.5267898 0.5587800 0.5357413 ********************************************************************** 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 0.34331 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 0.61244 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 1.57730 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 -- 2.74684 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 5.07507 Alpha virt. eigenvalues -- 5.09070 5.10450 5.16385 5.26218 5.32999 Alpha virt. eigenvalues -- 5.38276 5.38880 5.47609 5.82605 6.08683 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 4.887829 0.261815 0.001251 0.035726 -0.076011 3 O -0.133197 0.261815 8.322807 0.553523 -0.216727 -0.036371 4 C 0.010740 0.001251 0.553523 8.826516 -1.335015 0.303157 5 C -0.044984 0.035726 -0.216727 -1.335015 8.913819 -0.323365 6 C 0.027898 -0.076011 -0.036371 0.303157 -0.323365 6.737596 7 C -0.016964 -0.001577 -0.014183 -1.265076 0.676039 -0.215177 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 -0.036371 0.303157 -0.942653 0.436135 12 C -0.044984 0.035726 -0.216727 -1.335015 -1.218661 -0.942653 13 H -0.000894 -0.000184 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 -0.000184 0.002020 -0.113847 0.494757 -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 -0.036371 -0.216727 4 C -1.265076 0.024536 0.001085 0.001085 0.303157 -1.335015 5 C 0.676039 0.045497 -0.006218 -0.004222 -0.942653 -1.218661 6 C -0.215177 -0.116952 -0.034840 0.048473 0.436135 -0.942653 7 C 6.031995 0.211377 -0.025785 -0.025785 -0.215177 0.676039 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 -0.215177 -0.116952 0.048473 -0.034840 6.737596 -0.323365 12 C 0.676039 0.045497 -0.004222 -0.006218 -0.323365 8.913819 13 H 0.041798 -0.000786 0.000023 -0.000029 -0.096118 0.494757 14 H -0.120328 -0.002953 -0.000111 0.005020 0.490024 -0.029842 15 H -0.120328 -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 -0.000184 -0.000008 -0.000008 -0.000184 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 0.494757 -0.098548 -0.008040 6 C -0.014233 -0.001589 0.490024 -0.096118 0.014767 -0.001207 7 C 0.041798 -0.120328 -0.120328 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 0.494757 -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 -0.377020 4 C -0.079942 5 C 0.024381 6 C -0.201235 7 C 0.358534 8 N -0.550029 9 H 0.253054 10 H 0.253054 11 C -0.201235 12 C 0.024381 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 -0.377020 4 C -0.079942 5 C 0.138277 6 C -0.095056 7 C 0.358534 8 N -0.043921 11 C -0.095056 12 C 0.138277 17 O -0.474967 Electronic spatial extent (au): = 2131.0699 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= -3.0032 ZZZ= -0.0000 XYY= -21.8375 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= -298.4740 YYYY= -1743.5096 ZZZZ= -297.1023 XXXY= 220.4442 XXXZ= -0.0000 YYYX= 260.5765 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -476.5721 XXZZ= -106.0161 YYZZ= -364.0694 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 60.8731 N-N= 5.774519152280D+02 E-N=-2.359051843432D+03 KE= 5.135924758351D+02 Symmetry A' KE= 4.196438543166D+02 Symmetry A" KE= 9.394862151851D+01 B after Tr= -0.000159 0.000000 -0.000049 Rot= 1.000000 -0.000000 0.000013 -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=1.50088894 B2=1.36053467 B3=1.40737307 B4=1.3859099 B5=1.38895721 B6=1.40182814 B7=1.39673009 B8=1.01091463 B9=1.01091463 B10=1.40182814 B11=1.3859099 B12=1.08304149 B13=1.08403835 B14=1.08403835 B15=1.08304149 B16=1.20650936 B17=1.09137254 B18=1.08667575 B19=1.09137254 A1=110.74518139 A2=118.34715017 A3=119.60916827 A4=119.66765721 A5=120.76742836 A6=120.73281176 A7=114.90578562 A8=114.90578562 A9=120.73281176 A10=120.67618713 A11=119.90191585 A12=119.58128225 A13=119.65115271 A14=120.43042658 A15=123.41034392 A16=109.80493975 A17=109.80422865 A18=109.80493975 D1=180. D2=-91.85403888 D3=-176.50117262 D4=0.05975082 D5=176.86929414 D6=26.27027668 D7=157.05958856 D8=-157.05958856 D9=-0.24962567 D10=-179.74348104 D11=-179.92478795 D12=-2.9956494 D13=-179.93331883 D14=0. D15=59.01911153 D16=180. D17=-59.01911153 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H9N1O2\BESSELMAN\10-M ar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Ge om=Connectivity\\C8H9O2N isoacetaminophen Cs\\0,1\C,-0.0007663569,-0.0 000000007,0.0002741863\C,-0.0000717311,-0.0000000005,1.5011629694\O,1. 2724755756,-0.0000000004,1.9824923121\C,1.4593031931,-0.0000000002,3.3 774096537\C,1.5888420977,1.2043012821,4.0509260583\C,1.8460099543,1.20 44463604,5.4158681117\C,1.9774899544,0.0000000002,6.1209525855\N,2.300 2460935,0.0000000004,7.4798798926\H,2.0271887957,0.8336439698,7.982299 8777\H,2.0271887956,-0.8336439689,7.9822998779\C,1.8460099542,-1.20444 63602,5.415868112\C,1.5888420976,-1.2043012823,4.0509260586\H,1.489348 4027,-2.1380884719,3.5113694361\H,1.9482881823,-2.1472373012,5.9410571 693\H,1.9482881824,2.1472373015,5.9410571686\H,1.4893484028,2.13808847 15,3.5113694355\O,-0.9777526067,-0.0000000003,2.2081318056\H,0.5276200 043,-0.8803325032,-0.3697481882\H,-1.0233417879,-0.0000000007,-0.36742 63375\H,0.5276200044,0.8803325017,-0.3697481885\\Version=ES64L-G16RevC .01\State=1-A'\HF=-515.6573402\RMSD=4.989e-09\RMSF=1.905e-05\Dipole=0. 4893126,0.,0.4087064\Quadrupole=-15.2773101,1.5978928,13.6794173,0.,-0 .3246649,0.\PG=CS [SG(C4H1N1O2),X(C4H8)]\\@ The archive entry for this job was punched. Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 37.3 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 13:36:25 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-1704971/33046/Gau-1409479.chk" --------------------------- C8H9O2N isoacetaminophen Cs --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0007663569,-0.0000000007,0.0002741863 C,0,-0.0000717311,-0.0000000005,1.5011629694 O,0,1.2724755756,-0.0000000004,1.9824923121 C,0,1.4593031931,-0.0000000002,3.3774096537 C,0,1.5888420977,1.2043012821,4.0509260583 C,0,1.8460099543,1.2044463604,5.4158681117 C,0,1.9774899544,0.0000000002,6.1209525855 N,0,2.3002460935,0.0000000004,7.4798798926 H,0,2.0271887957,0.8336439698,7.9822998777 H,0,2.0271887956,-0.8336439689,7.9822998779 C,0,1.8460099542,-1.2044463602,5.415868112 C,0,1.5888420976,-1.2043012823,4.0509260586 H,0,1.4893484027,-2.1380884719,3.5113694361 H,0,1.9482881823,-2.1472373012,5.9410571693 H,0,1.9482881824,2.1472373015,5.9410571686 H,0,1.4893484028,2.1380884715,3.5113694355 O,0,-0.9777526067,-0.0000000003,2.2081318056 H,0,0.5276200043,-0.8803325032,-0.3697481882 H,0,-1.0233417879,-0.0000000007,-0.3674263375 H,0,0.5276200044,0.8803325017,-0.3697481885 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) 109.8042 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) 123.4103 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.3472 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) 119.6677 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) 120.7674 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.5813 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.6512 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.7328 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 118.4531 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) 120.7674 calculate D2E/DX2 analytically ! ! A27 A(7,11,14) 119.6512 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 119.5813 calculate D2E/DX2 analytically ! ! A29 A(4,12,11) 119.6677 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) 0.0598 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) -0.0683 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) -2.9956 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) 2.9956 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,4) -0.0598 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) 0.0683 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 -0.000766 -0.000000 0.000274 2 6 0 -0.000072 -0.000000 1.501163 3 8 0 1.272476 -0.000000 1.982492 4 6 0 1.459303 -0.000000 3.377410 5 6 0 1.588842 1.204301 4.050926 6 6 0 1.846010 1.204446 5.415868 7 6 0 1.977490 0.000000 6.120953 8 7 0 2.300246 0.000000 7.479880 9 1 0 2.027189 0.833644 7.982300 10 1 0 2.027189 -0.833644 7.982300 11 6 0 1.846010 -1.204446 5.415868 12 6 0 1.588842 -1.204301 4.050926 13 1 0 1.489348 -2.138088 3.511369 14 1 0 1.948288 -2.147237 5.941057 15 1 0 1.948288 2.147237 5.941057 16 1 0 1.489348 2.138088 3.511369 17 8 0 -0.977753 -0.000000 2.208132 18 1 0 0.527620 -0.880333 -0.369748 19 1 0 -1.023342 -0.000000 -0.367426 20 1 0 0.527620 0.880333 -0.369748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500889 0.000000 3 O 2.355915 1.360535 0.000000 4 C 3.679245 2.376989 1.407373 0.000000 5 C 4.514973 3.236708 2.414301 1.385910 0.000000 6 C 5.847216 4.492619 3.683436 2.399072 1.388957 7 C 6.432434 5.025257 4.198083 2.792050 2.426190 8 N 7.825545 6.405975 5.592636 4.187774 3.703264 9 H 8.277699 6.841775 6.104281 4.714072 3.973064 10 H 8.277699 6.841775 6.104281 4.714072 4.449839 11 C 5.847216 4.492619 3.683436 2.399072 2.780516 12 C 4.514973 3.236708 2.414301 1.385910 2.408603 13 H 4.372603 3.291007 2.637408 2.142492 3.387121 14 H 6.610775 5.302772 4.553854 3.379648 3.864532 15 H 6.610775 5.302772 4.553854 3.379648 2.142644 16 H 4.372603 3.291007 2.637408 2.142492 1.083041 17 O 2.414361 1.206509 2.261513 2.703045 3.381367 18 H 1.091373 2.133952 2.619700 3.960330 5.001425 19 H 1.086676 2.130424 3.285254 4.493030 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 2.599402 2.040109 1.010915 0.000000 10 H 3.282257 2.040109 1.010915 1.667288 0.000000 11 C 2.408893 1.401828 2.432523 3.282257 2.599402 12 C 2.780516 2.426190 3.703264 4.449839 3.973064 13 H 3.863530 3.408758 4.580180 5.395339 4.688290 14 H 3.394123 2.154958 2.665047 3.613662 2.428667 15 H 1.084038 2.154958 2.665047 2.428667 3.613662 16 H 2.150816 3.408758 4.580180 4.688290 5.395339 17 O 4.440034 4.903430 6.207786 6.562443 6.562443 18 H 6.289500 6.708674 8.095298 8.656970 8.485729 19 H 6.567371 7.148710 8.522115 8.928529 8.928529 20 H 5.942774 6.708674 8.095298 8.485729 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 1.084038 2.142644 2.472669 0.000000 15 H 3.394123 3.864532 4.947527 4.294475 0.000000 16 H 3.863530 3.387121 4.276177 4.947527 2.472669 17 O 4.440034 3.381367 3.515173 5.206445 5.206445 18 H 5.942774 4.557796 4.191652 6.591632 7.142180 19 H 6.567371 5.272161 5.092160 7.296450 7.296450 20 H 6.289500 5.001425 5.009876 7.142180 6.591632 16 17 18 19 20 16 H 0.000000 17 O 3.515173 0.000000 18 H 5.009876 3.112330 0.000000 19 H 5.092160 2.575962 1.783388 0.000000 20 H 4.191652 3.112330 1.760665 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): 3.5267898 0.5587800 0.5357413 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 577.4519152280 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-1704971/33046/Gau-1409479.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 2.89D-15 for 800. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1536 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1281 417. Error on total polarization charges = 0.01553 SCF Done: E(RB3LYP) = -515.657340243 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 0.12723672D+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= 3.55D-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 -- -19.18341 -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 0.61244 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 1.57730 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 -- 2.74684 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 4.27311 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 6.08683 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 5.273677 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 -0.036371 4 C 0.010740 0.001252 0.553523 8.826517 -1.335015 0.303157 5 C -0.044984 0.035726 -0.216727 -1.335015 8.913819 -0.323365 6 C 0.027898 -0.076011 -0.036371 0.303157 -0.323365 6.737597 7 C -0.016964 -0.001577 -0.014183 -1.265076 0.676039 -0.215177 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 -0.036371 0.303157 -0.942653 0.436135 12 C -0.044984 0.035726 -0.216727 -1.335015 -1.218661 -0.942653 13 H -0.000894 -0.000184 0.002020 -0.113847 0.037520 -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 -0.000184 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 -0.036371 -0.216727 4 C -1.265076 0.024536 0.001085 0.001085 0.303157 -1.335015 5 C 0.676039 0.045497 -0.006218 -0.004222 -0.942653 -1.218661 6 C -0.215177 -0.116952 -0.034840 0.048473 0.436135 -0.942653 7 C 6.031995 0.211377 -0.025785 -0.025785 -0.215177 0.676039 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 -0.215177 -0.116952 0.048473 -0.034840 6.737597 -0.323365 12 C 0.676039 0.045497 -0.004222 -0.006218 -0.323365 8.913819 13 H 0.041798 -0.000786 0.000023 -0.000029 -0.096118 0.494758 14 H -0.120328 -0.002953 -0.000111 0.005020 0.490024 -0.029842 15 H -0.120328 -0.002953 0.005020 -0.000111 -0.001589 -0.012917 16 H 0.041798 -0.000786 -0.000029 0.000023 -0.014233 0.037520 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 -0.000184 -0.000008 -0.000008 -0.000184 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 0.037520 -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 -0.120328 -0.120328 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 0.037520 -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 8.121512 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 -0.486392 2 C 0.543466 3 O -0.377020 4 C -0.079942 5 C 0.024381 6 C -0.201235 7 C 0.358534 8 N -0.550029 9 H 0.253054 10 H 0.253054 11 C -0.201235 12 C 0.024381 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 -0.079942 5 C 0.138277 6 C -0.095056 7 C 0.358534 8 N -0.043921 11 C -0.095056 12 C 0.138277 17 O -0.474966 APT charges: 1 1 C -0.120845 2 C 1.604702 3 O -1.231212 4 C 0.453766 5 C 0.026254 6 C -0.200601 7 C 0.728725 8 N -0.925863 9 H 0.237417 10 H 0.237417 11 C -0.200601 12 C 0.026253 13 H 0.069695 14 H 0.042935 15 H 0.042935 16 H 0.069695 17 O -0.958350 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 0.453766 5 C 0.095949 6 C -0.157666 7 C 0.728725 8 N -0.451028 11 C -0.157666 12 C 0.095949 17 O -0.958350 Electronic spatial extent (au): = 2131.0698 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= 3.4905 YYY= -3.0033 ZZZ= 0.0000 XYY= -21.8375 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= -298.4740 YYYY= -1743.5096 ZZZZ= -297.1022 XXXY= 220.4442 XXXZ= -0.0000 YYYX= 260.5765 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -476.5721 XXZZ= -106.0161 YYZZ= -364.0694 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 60.8731 N-N= 5.774519152280D+02 E-N=-2.359051842257D+03 KE= 5.135924742008D+02 Symmetry A' KE= 4.196438530498D+02 Symmetry A" KE= 9.394862115108D+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 --- -16.6357 -12.4612 -0.0012 0.0005 0.0007 4.8273 Low frequencies --- 31.0962 49.7320 77.0854 Diagonal vibrational polarizability: 60.1453092 74.1501777 163.3628476 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 -- 31.0626 49.6490 77.0491 Red. masses -- 3.5685 1.4916 5.2373 Frc consts -- 0.0020 0.0022 0.0183 IR Inten -- 4.2696 1.3145 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 0.04 -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 -0.04 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 -- 87.7103 187.5655 314.3370 Red. masses -- 2.1552 5.9588 1.0344 Frc consts -- 0.0098 0.1235 0.0602 IR Inten -- 4.9891 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 341.8557 370.0679 Red. masses -- 3.5738 4.4721 5.3587 Frc consts -- 0.2098 0.3079 0.4324 IR Inten -- 3.7905 1.1435 24.1703 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 -- 428.7239 444.1167 499.4476 Red. masses -- 3.0275 3.6637 3.8392 Frc consts -- 0.3279 0.4258 0.5643 IR Inten -- 0.3887 1.7637 75.4333 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 -- 521.9057 606.1548 612.2223 Red. masses -- 2.5731 2.8457 1.5463 Frc consts -- 0.4129 0.6160 0.3415 IR Inten -- 52.8564 8.8022 453.8212 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 658.0151 727.6559 Red. masses -- 3.9802 6.6717 3.1976 Frc consts -- 0.9744 1.7020 0.9975 IR Inten -- 57.5020 1.5717 15.9305 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 -- 781.3585 817.3014 843.5894 Red. masses -- 3.5762 1.2535 2.7460 Frc consts -- 1.2864 0.4934 1.1514 IR Inten -- 11.8864 0.0807 45.7762 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 -- 858.5992 916.7454 959.1618 Red. masses -- 3.2281 3.7738 1.6455 Frc consts -- 1.4021 1.8687 0.8920 IR Inten -- 44.1527 76.2597 17.7652 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 -- 960.4417 1021.8316 1027.9880 Red. masses -- 1.3385 1.8569 2.6684 Frc consts -- 0.7274 1.1423 1.6614 IR Inten -- 0.0404 91.0335 23.4111 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 -- 1066.3666 1089.9783 1145.4398 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 -- 1182.7816 1200.0458 1229.9587 Red. masses -- 1.3522 2.8796 3.4234 Frc consts -- 1.1146 2.4433 3.0513 IR Inten -- 40.5583 719.9019 198.7892 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 -- 1291.4971 1323.3289 1352.8985 Red. masses -- 3.7837 2.6974 1.8197 Frc consts -- 3.7184 2.7831 1.9624 IR Inten -- 80.9415 2.0393 3.0608 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 -- 1397.1853 1458.8387 1464.9704 Red. masses -- 1.2973 1.0549 1.0950 Frc consts -- 1.4921 1.3227 1.3846 IR Inten -- 61.4316 32.0200 11.1276 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 -- 1468.9640 1538.4513 1625.2886 Red. masses -- 2.4976 2.4794 6.4124 Frc consts -- 3.1754 3.4575 9.9800 IR Inten -- 2.1442 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 -- 1641.9596 1655.3706 1758.4651 Red. masses -- 4.0816 1.2174 11.2404 Frc consts -- 6.4834 1.9655 20.4785 IR Inten -- 28.1592 129.0184 466.6186 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 -- 3052.5153 3111.1202 3156.0681 Red. masses -- 1.0367 1.1001 1.1032 Frc consts -- 5.6914 6.2736 6.4745 IR Inten -- 1.1243 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 -- 3167.5805 3167.8128 3187.9900 Red. masses -- 1.0884 1.0888 1.0937 Frc consts -- 6.4344 6.4375 6.5489 IR Inten -- 26.9991 7.9207 12.7227 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 0.14 -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 0.14 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 -- 3189.3024 3547.0089 3637.0856 Red. masses -- 1.0942 1.0483 1.0983 Frc consts -- 6.5574 7.7706 8.5600 IR Inten -- 1.3762 41.0822 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 -- 511.723491 3229.788383 3368.680643 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 413986.2 (Joules/Mol) 98.94509 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.69 71.43 110.86 126.20 269.86 (Kelvin) 452.26 454.20 491.85 532.45 616.84 638.98 718.59 750.91 872.12 880.85 927.41 946.74 1046.93 1124.20 1175.91 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 4391.89 4476.21 4540.88 4557.44 4557.78 4586.81 4588.69 5103.35 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= 0.120162 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 38.932 103.098 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 32.051 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 0.536084D-55 -55.270767 -127.265644 Total V=0 0.180505D+18 17.256490 39.734536 Vib (Bot) 0.869682D-69 -69.060640 -159.017999 Vib (Bot) 1 0.666494D+01 0.823796 1.896861 Vib (Bot) 2 0.416383D+01 0.619493 1.426435 Vib (Bot) 3 0.267408D+01 0.427175 0.983607 Vib (Bot) 4 0.234506D+01 0.370154 0.852311 Vib (Bot) 5 0.106798D+01 0.028563 0.065769 Vib (Bot) 6 0.600038D+00 -0.221821 -0.510762 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 0.406816D+00 -0.390602 -0.899394 Vib (Bot) 11 0.387968D+00 -0.411204 -0.946832 Vib (Bot) 12 0.329230D+00 -0.482500 -1.110997 Vib (Bot) 13 0.308737D+00 -0.510412 -1.175267 Vib (Bot) 14 0.244778D+00 -0.611227 -1.407403 Vib (Bot) 15 0.240827D+00 -0.618295 -1.423678 Vib (V=0) 0.292831D+04 3.466617 7.982181 Vib (V=0) 1 0.718367D+01 0.856346 1.971810 Vib (V=0) 2 0.469374D+01 0.671519 1.546230 Vib (V=0) 3 0.322043D+01 0.507914 1.169514 Vib (V=0) 4 0.289777D+01 0.462064 1.063942 Vib (V=0) 5 0.167923D+01 0.225110 0.518335 Vib (V=0) 6 0.128105D+01 0.107568 0.247684 Vib (V=0) 7 0.127873D+01 0.106778 0.245865 Vib (V=0) 8 0.123779D+01 0.092648 0.213329 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 0.054178 0.124751 Vib (V=0) 12 0.109866D+01 0.040863 0.094090 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 0.844657D+06 5.926680 13.646686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054966 0.000000000 0.000008306 2 6 0.000062928 -0.000000000 0.000011933 3 8 -0.000035828 0.000000000 -0.000037732 4 6 0.000016486 0.000000000 0.000048894 5 6 -0.000019357 -0.000025693 -0.000024039 6 6 -0.000011289 0.000019780 -0.000015864 7 6 0.000011878 0.000000000 0.000035686 8 7 -0.000008153 -0.000000000 0.000003287 9 1 -0.000002294 -0.000001991 -0.000009350 10 1 -0.000002294 0.000001991 -0.000009350 11 6 -0.000011289 -0.000019780 -0.000015864 12 6 -0.000019357 0.000025693 -0.000024039 13 1 0.000007940 -0.000008238 0.000012901 14 1 0.000006702 0.000004064 0.000005699 15 1 0.000006702 -0.000004064 0.000005699 16 1 0.000007940 0.000008238 0.000012901 17 8 -0.000012902 0.000000000 -0.000001759 18 1 0.000024572 0.000008523 -0.000009692 19 1 0.000008008 0.000000000 0.000012073 20 1 0.000024572 -0.000008523 -0.000009692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062928 RMS 0.000019025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042503 RMS 0.000009304 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= 44.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011859 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.06D-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 2.06740 -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 0.06095 -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 -0.06095 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=-3.015890D-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) 109.8042 -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) 123.4103 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3472 -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) 119.6677 -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) 120.7674 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.5813 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.6512 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7328 -DE/DX = 0.0 ! ! A21 A(6,7,11) 118.4531 -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) 120.7674 -DE/DX = 0.0 ! ! A27 A(7,11,14) 119.6512 -DE/DX = 0.0 ! ! A28 A(12,11,14) 119.5813 -DE/DX = 0.0 ! ! A29 A(4,12,11) 119.6677 -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) 0.0598 -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) -0.0683 -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) -2.9956 -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) 2.9956 -DE/DX = 0.0 ! ! D35 D(7,11,12,4) -0.0598 -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) 0.0683 -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 0.637548D+00 0.162049D+01 0.540536D+01 x 0.489311D+00 0.124370D+01 0.414855D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.408708D+00 0.103883D+01 0.346517D+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 0.111459D+03 0.165165D+02 0.183771D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142351D+03 0.210942D+02 0.234705D+02 zx 0.213923D+02 0.317002D+01 0.352712D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.188935D+03 0.279972D+02 0.311511D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00132605 -0.00000000 -0.00077932 6 -2.17728836 -0.00000000 1.81845407 8 -1.33377550 -0.00000000 4.24718254 6 -3.13055523 -0.00000000 6.20799537 6 -3.95045747 2.27579959 7.21179112 6 -5.61855027 2.27607375 9.23830838 6 -6.48188554 -0.00000000 10.28316198 7 -8.06179909 -0.00000000 12.39751830 1 -9.12127106 1.57535879 12.61013958 1 -9.12127107 -1.57535879 12.61013958 6 -5.61855027 -2.27607375 9.23830838 6 -3.95045747 -2.27579960 7.21179112 1 -3.28844513 -4.04040164 6.41385451 1 -6.25635143 -4.05769042 10.02287818 1 -6.25635143 4.05769042 10.02287818 1 -3.28844513 4.04040164 6.41385451 8 -4.38703050 -0.00000000 1.25692655 1 1.17543796 -1.66358733 0.31730498 1 -0.70681556 -0.00000000 -1.92930910 1 1.17543796 1.66358733 0.31730498 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.637548D+00 0.162049D+01 0.540536D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.637548D+00 0.162049D+01 0.540536D+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 0.136045D+03 0.201597D+02 0.224307D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.142351D+03 0.210942D+02 0.234705D+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\10-M ar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H9O2N isoacetaminophen Cs\\0,1\C,-0.0007663569,-0.00 00000007,0.0002741863\C,-0.0000717311,-0.0000000005,1.5011629694\O,1.2 724755756,-0.0000000004,1.9824923121\C,1.4593031931,-0.0000000002,3.37 74096537\C,1.5888420977,1.2043012821,4.0509260583\C,1.8460099543,1.204 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The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 49 minutes 51.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 2.7 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 14:26:28 2023.