Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33045/Gau-1409435.inp" -scrdir="/scratch/webmo-1704971/33045/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1409436. 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 aceetaminophen Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 O 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 C 8 B10 9 A9 10 D8 0 C 5 B11 4 A10 2 D9 0 H 12 B12 5 A11 4 D10 0 H 11 B13 8 A12 9 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 5 A14 4 D13 0 H 4 B16 5 A15 6 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 1.51419 B2 1.22896 B3 1.36325 B4 1.41434 B5 1.39689 B6 1.39211 B7 1.39095 B8 1.37118 B9 0.96552 B10 1.39331 B11 1.39996 B12 1.08437 B13 1.08283 B14 1.08465 B15 1.07765 B16 1.00896 B17 1.09563 B18 1.08939 B19 1.09563 A1 121.21453 A2 123.6668 A3 129.62186 A4 124.03378 A5 120.08367 A6 120.70556 A7 122.90347 A8 109.88982 A9 117.62506 A10 117.21029 A11 119.73607 A12 119.61821 A13 119.33156 A14 119.8166 A15 114.63997 A16 108.28541 A17 113.80435 A18 108.28541 D1 180. D2 0. D3 0. D4 180. D5 0. D6 180. D7 0. D8 180. D9 180. D10 0. D11 0. D12 180. D13 0. D14 180. D15 59.49089 D16 -180. D17 -59.49089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,18) 1.0956 estimate D2E/DX2 ! ! R3 R(1,19) 1.0894 estimate D2E/DX2 ! ! R4 R(1,20) 1.0956 estimate D2E/DX2 ! ! R5 R(2,3) 1.229 estimate D2E/DX2 ! ! R6 R(2,4) 1.3633 estimate D2E/DX2 ! ! R7 R(4,5) 1.4143 estimate D2E/DX2 ! ! R8 R(4,17) 1.009 estimate D2E/DX2 ! ! R9 R(5,6) 1.3969 estimate D2E/DX2 ! ! R10 R(5,12) 1.4 estimate D2E/DX2 ! ! R11 R(6,7) 1.3921 estimate D2E/DX2 ! ! R12 R(6,16) 1.0777 estimate D2E/DX2 ! ! R13 R(7,8) 1.391 estimate D2E/DX2 ! ! R14 R(7,15) 1.0847 estimate D2E/DX2 ! ! R15 R(8,9) 1.3712 estimate D2E/DX2 ! ! R16 R(8,11) 1.3933 estimate D2E/DX2 ! ! R17 R(9,10) 0.9655 estimate D2E/DX2 ! ! R18 R(11,12) 1.3853 estimate D2E/DX2 ! ! R19 R(11,14) 1.0828 estimate D2E/DX2 ! ! R20 R(12,13) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.2854 estimate D2E/DX2 ! ! A2 A(2,1,19) 113.8043 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.2854 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.3245 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.7791 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.3245 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2145 estimate D2E/DX2 ! ! A8 A(1,2,4) 115.1187 estimate D2E/DX2 ! ! A9 A(3,2,4) 123.6668 estimate D2E/DX2 ! ! A10 A(2,4,5) 129.6219 estimate D2E/DX2 ! ! A11 A(2,4,17) 115.7382 estimate D2E/DX2 ! ! A12 A(5,4,17) 114.64 estimate D2E/DX2 ! ! A13 A(4,5,6) 124.0338 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.2103 estimate D2E/DX2 ! ! A15 A(6,5,12) 118.7559 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0837 estimate D2E/DX2 ! ! A17 A(5,6,16) 119.8166 estimate D2E/DX2 ! ! A18 A(7,6,16) 120.0997 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.7056 estimate D2E/DX2 ! ! A20 A(6,7,15) 119.3316 estimate D2E/DX2 ! ! A21 A(8,7,15) 119.9629 estimate D2E/DX2 ! ! A22 A(7,8,9) 122.9035 estimate D2E/DX2 ! ! A23 A(7,8,11) 119.4715 estimate D2E/DX2 ! ! A24 A(9,8,11) 117.6251 estimate D2E/DX2 ! ! A25 A(8,9,10) 109.8898 estimate D2E/DX2 ! ! A26 A(8,11,12) 119.9043 estimate D2E/DX2 ! ! A27 A(8,11,14) 119.6182 estimate D2E/DX2 ! ! A28 A(12,11,14) 120.4774 estimate D2E/DX2 ! ! A29 A(5,12,11) 121.079 estimate D2E/DX2 ! ! A30 A(5,12,13) 119.7361 estimate D2E/DX2 ! ! A31 A(11,12,13) 119.1849 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 59.4909 estimate D2E/DX2 ! ! D2 D(18,1,2,4) -120.5091 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(19,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -59.4909 estimate D2E/DX2 ! ! D6 D(20,1,2,4) 120.5091 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,4,17) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,4,17) 180.0 estimate D2E/DX2 ! ! D11 D(2,4,5,6) 0.0 estimate D2E/DX2 ! ! D12 D(2,4,5,12) 180.0 estimate D2E/DX2 ! ! D13 D(17,4,5,6) 180.0 estimate D2E/DX2 ! ! D14 D(17,4,5,12) 0.0 estimate D2E/DX2 ! ! D15 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D16 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D17 D(12,5,6,7) 0.0 estimate D2E/DX2 ! ! D18 D(12,5,6,16) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,12,11) -180.0 estimate D2E/DX2 ! ! D20 D(4,5,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(6,5,12,11) 0.0 estimate D2E/DX2 ! ! D22 D(6,5,12,13) 180.0 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,15) 180.0 estimate D2E/DX2 ! ! D25 D(16,6,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(16,6,7,15) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 0.0 estimate D2E/DX2 ! ! D29 D(15,7,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(15,7,8,11) -180.0 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(11,8,9,10) 180.0 estimate D2E/DX2 ! ! D33 D(7,8,11,12) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,11,14) -180.0 estimate D2E/DX2 ! ! D35 D(9,8,11,12) -180.0 estimate D2E/DX2 ! ! D36 D(9,8,11,14) 0.0 estimate D2E/DX2 ! ! D37 D(8,11,12,5) 0.0 estimate D2E/DX2 ! ! D38 D(8,11,12,13) 180.0 estimate D2E/DX2 ! ! D39 D(14,11,12,5) 180.0 estimate D2E/DX2 ! ! D40 D(14,11,12,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 101 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 1.514188 3 8 0 1.051045 0.000000 2.151088 4 7 0 -1.234329 0.000000 2.092880 5 6 0 -1.588528 0.000000 3.462149 6 6 0 -0.663598 0.000000 4.508952 7 6 0 -1.104246 0.000000 5.829486 8 6 0 -2.463517 0.000000 6.124669 9 8 0 -2.947103 0.000000 7.407746 10 1 0 -2.213363 0.000000 8.035329 11 6 0 -3.390817 0.000000 5.084756 12 6 0 -2.954202 0.000000 3.770095 13 1 0 -3.686001 0.000000 2.969885 14 1 0 -4.449564 0.000000 5.311838 15 1 0 -0.375449 -0.000000 6.632810 16 1 0 0.391868 0.000000 4.291405 17 1 0 -2.016850 0.000000 1.455964 18 1 0 0.528138 -0.896275 -0.343755 19 1 0 -0.996710 0.000000 -0.439692 20 1 0 0.528138 0.896275 -0.343755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514188 0.000000 3 O 2.394133 1.228958 0.000000 4 N 2.429757 1.363251 2.286116 0.000000 5 C 3.809186 2.513558 2.947241 1.414338 0.000000 6 C 4.557523 3.067406 2.915395 2.482567 1.396887 7 C 5.933150 4.454342 4.263320 3.738869 2.416364 8 C 6.601551 5.227375 5.304855 4.214999 2.802609 9 O 7.972460 6.589343 6.604365 5.584030 4.172944 10 H 8.334595 6.886527 6.729090 6.022557 4.615668 11 C 6.111660 4.924084 5.323209 3.688056 2.425098 12 C 4.789669 3.717046 4.320092 2.402293 1.399964 13 H 4.733584 3.963037 4.807290 2.603811 2.154465 14 H 6.929231 5.849852 6.344056 4.549662 3.406887 15 H 6.643428 5.132374 4.703267 4.620459 3.394798 16 H 4.309259 2.804728 2.239525 2.734598 2.147005 17 H 2.487471 2.017690 3.145660 1.008960 2.051399 18 H 1.095631 2.129364 2.702033 3.137960 4.446177 19 H 1.089385 2.193417 3.302339 2.543695 3.946468 20 H 1.095631 2.129364 2.702033 3.137960 4.446177 6 7 8 9 10 6 C 0.000000 7 C 1.392113 0.000000 8 C 2.418728 1.390953 0.000000 9 O 3.690176 2.426319 1.371183 0.000000 10 H 3.851896 2.468984 1.926966 0.965523 0.000000 11 C 2.787342 2.404793 1.393307 2.364987 3.176835 12 C 2.406819 2.768290 2.405159 3.637658 4.329095 13 H 3.391703 3.852633 3.383361 4.498953 5.275167 14 H 3.870163 3.385131 2.145945 2.578802 3.523918 15 H 2.143316 1.084654 2.149007 2.685876 2.311922 16 H 1.077653 2.145705 3.393240 4.567308 4.561161 17 H 3.339465 4.467722 4.690023 6.024041 6.582299 18 H 5.076644 6.448014 7.182883 8.542036 8.861613 19 H 4.959843 6.270100 6.726243 8.086180 8.561905 20 H 5.076644 6.448014 7.182883 8.542036 8.861613 11 12 13 14 15 11 C 0.000000 12 C 1.385268 0.000000 13 H 2.135372 1.084374 0.000000 14 H 1.082826 2.147808 2.463285 0.000000 15 H 3.389530 3.852935 4.937285 4.282917 0.000000 16 H 3.864985 3.386436 4.286658 4.947802 2.463931 17 H 3.880196 2.496764 2.253447 4.559152 5.430832 18 H 6.755017 5.463860 5.435300 7.587263 7.091702 19 H 6.020903 4.642637 4.342522 6.708375 7.099736 20 H 6.755017 5.463860 5.435300 7.587263 7.091702 16 17 18 19 20 16 H 0.000000 17 H 3.720436 0.000000 18 H 4.722985 3.243341 0.000000 19 H 4.930662 2.152718 1.771349 0.000000 20 H 4.722985 3.243341 1.792550 1.771349 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.990171 0.208040 0.000000 2 6 0 2.541915 0.649989 0.000000 3 8 0 2.239518 1.841162 0.000000 4 7 0 1.628154 -0.361690 0.000000 5 6 0 0.215126 -0.300815 0.000000 6 6 0 -0.516135 0.889373 -0.000000 7 6 0 -1.907782 0.853338 -0.000000 8 6 0 -2.586845 -0.360591 -0.000000 9 8 0 -3.955199 -0.448626 -0.000000 10 1 0 -4.341297 0.436339 -0.000000 11 6 0 -1.862866 -1.551035 -0.000000 12 6 0 -0.478013 -1.517144 -0.000000 13 1 0 0.073763 -2.450638 -0.000000 14 1 0 -2.389078 -2.497403 -0.000000 15 1 0 -2.463413 1.784869 -0.000000 16 1 0 0.000000 1.835385 0.000000 17 1 0 2.008942 -1.296036 0.000000 18 1 0 4.473107 0.612850 0.896275 19 1 0 4.119806 -0.873604 0.000000 20 1 0 4.473107 0.612850 -0.896275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6305953 0.5439988 0.4745480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 272 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 101 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 571.2052846276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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 3.990171 0.208040 0.000000 2 C 2 1.9255 1.100 2.541915 0.649989 0.000000 3 O 3 1.7500 1.100 2.239518 1.841162 0.000000 4 N 4 1.8300 1.100 1.628154 -0.361690 0.000000 5 C 5 1.9255 1.100 0.215126 -0.300815 0.000000 6 C 6 1.9255 1.100 -0.516135 0.889373 -0.000000 7 C 7 1.9255 1.100 -1.907782 0.853338 -0.000000 8 C 8 1.9255 1.100 -2.586845 -0.360591 -0.000000 9 O 9 1.7500 1.100 -3.955199 -0.448626 -0.000000 10 H 10 1.4430 1.100 -4.341297 0.436339 -0.000000 11 C 11 1.9255 1.100 -1.862866 -1.551035 -0.000000 12 C 12 1.9255 1.100 -0.478013 -1.517144 -0.000000 13 H 13 1.4430 1.100 0.073763 -2.450638 -0.000000 14 H 14 1.4430 1.100 -2.389078 -2.497403 0.000000 15 H 15 1.4430 1.100 -2.463413 1.784869 -0.000000 16 H 16 1.4430 1.100 -0.000000 1.835385 0.000000 17 H 17 1.4430 1.100 2.008942 -1.296036 0.000000 18 H 18 1.4430 1.100 4.473107 0.612850 0.896275 19 H 19 1.4430 1.100 4.119806 -0.873604 0.000000 20 H 20 1.4430 1.100 4.473107 0.612850 -0.896275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 250 101 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 250 101 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1487 1302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1600 1559. Error on total polarization charges = 0.01569 SCF Done: E(RB3LYP) = -515.664570141 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0041 ********************************************************************** 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 -- -19.16226 -19.10236 -14.36273 -10.28804 -10.24126 Alpha occ. eigenvalues -- -10.22566 -10.18646 -10.18170 -10.18078 -10.18074 Alpha occ. eigenvalues -- -10.17766 -1.07030 -1.05275 -0.95339 -0.86162 Alpha occ. eigenvalues -- -0.77090 -0.76433 -0.72783 -0.64592 -0.64094 Alpha occ. eigenvalues -- -0.58317 -0.55741 -0.54981 -0.49695 -0.47563 Alpha occ. eigenvalues -- -0.46438 -0.45314 -0.43694 -0.43001 -0.42505 Alpha occ. eigenvalues -- -0.42026 -0.40135 -0.39761 -0.39062 -0.35645 Alpha occ. eigenvalues -- -0.35630 -0.30469 -0.27235 -0.27006 -0.22059 Alpha virt. eigenvalues -- -0.02686 -0.02419 -0.00075 0.00601 0.02238 Alpha virt. eigenvalues -- 0.02499 0.02978 0.04144 0.04405 0.05012 Alpha virt. eigenvalues -- 0.05613 0.06344 0.06860 0.07713 0.08224 Alpha virt. eigenvalues -- 0.08948 0.09062 0.09815 0.11350 0.11888 Alpha virt. eigenvalues -- 0.12828 0.13360 0.13503 0.14155 0.14401 Alpha virt. eigenvalues -- 0.15031 0.15462 0.15892 0.15990 0.16846 Alpha virt. eigenvalues -- 0.17711 0.18191 0.19218 0.19561 0.19973 Alpha virt. eigenvalues -- 0.20394 0.20788 0.21573 0.22297 0.22571 Alpha virt. eigenvalues -- 0.23088 0.23162 0.24711 0.24964 0.25259 Alpha virt. eigenvalues -- 0.26160 0.26625 0.26795 0.27039 0.27902 Alpha virt. eigenvalues -- 0.28356 0.28650 0.29681 0.30454 0.31120 Alpha virt. eigenvalues -- 0.32255 0.33429 0.33517 0.35203 0.35734 Alpha virt. eigenvalues -- 0.36879 0.38078 0.40524 0.40984 0.42066 Alpha virt. eigenvalues -- 0.45247 0.46362 0.46956 0.49282 0.49431 Alpha virt. eigenvalues -- 0.50459 0.51851 0.52094 0.52343 0.53208 Alpha virt. eigenvalues -- 0.54240 0.54337 0.55398 0.55428 0.57582 Alpha virt. eigenvalues -- 0.58305 0.58984 0.60583 0.61291 0.61623 Alpha virt. eigenvalues -- 0.62450 0.63457 0.64423 0.65656 0.66253 Alpha virt. eigenvalues -- 0.66428 0.68051 0.68951 0.69418 0.70971 Alpha virt. eigenvalues -- 0.71939 0.73597 0.74619 0.75718 0.77203 Alpha virt. eigenvalues -- 0.77313 0.77438 0.78166 0.79120 0.80326 Alpha virt. eigenvalues -- 0.82398 0.82866 0.83544 0.84114 0.85029 Alpha virt. eigenvalues -- 0.86099 0.86883 0.88505 0.89371 0.90312 Alpha virt. eigenvalues -- 0.93394 0.96182 0.97557 1.00018 1.03244 Alpha virt. eigenvalues -- 1.03624 1.06326 1.06873 1.08742 1.09944 Alpha virt. eigenvalues -- 1.10630 1.12060 1.13069 1.13292 1.14562 Alpha virt. eigenvalues -- 1.14716 1.17634 1.17956 1.18549 1.21740 Alpha virt. eigenvalues -- 1.22723 1.23018 1.28281 1.28348 1.29507 Alpha virt. eigenvalues -- 1.30827 1.31727 1.31814 1.34685 1.35719 Alpha virt. eigenvalues -- 1.36675 1.38740 1.39826 1.41630 1.44404 Alpha virt. eigenvalues -- 1.45041 1.51552 1.51770 1.52521 1.54443 Alpha virt. eigenvalues -- 1.56377 1.58933 1.60342 1.62330 1.63872 Alpha virt. eigenvalues -- 1.67833 1.70161 1.71218 1.72857 1.75430 Alpha virt. eigenvalues -- 1.75713 1.77833 1.78098 1.79315 1.82448 Alpha virt. eigenvalues -- 1.86228 1.90405 1.90817 1.92682 1.95267 Alpha virt. eigenvalues -- 1.96685 1.99816 2.00798 2.02063 2.10005 Alpha virt. eigenvalues -- 2.13416 2.13464 2.17010 2.20321 2.24141 Alpha virt. eigenvalues -- 2.28173 2.29735 2.32215 2.34448 2.34739 Alpha virt. eigenvalues -- 2.35021 2.37991 2.42109 2.49210 2.52042 Alpha virt. eigenvalues -- 2.59475 2.60881 2.62099 2.62597 2.64953 Alpha virt. eigenvalues -- 2.66807 2.69390 2.71340 2.75117 2.77498 Alpha virt. eigenvalues -- 2.78714 2.80805 2.81025 2.81763 2.83988 Alpha virt. eigenvalues -- 2.85999 2.86087 2.86245 2.90296 2.96287 Alpha virt. eigenvalues -- 3.00178 3.05054 3.05742 3.08541 3.10067 Alpha virt. eigenvalues -- 3.10906 3.13164 3.14633 3.18341 3.18368 Alpha virt. eigenvalues -- 3.20184 3.27041 3.27821 3.29452 3.32190 Alpha virt. eigenvalues -- 3.32762 3.34317 3.34833 3.35566 3.37374 Alpha virt. eigenvalues -- 3.40110 3.42641 3.44141 3.46629 3.47136 Alpha virt. eigenvalues -- 3.48203 3.48282 3.50716 3.52732 3.55966 Alpha virt. eigenvalues -- 3.56695 3.58266 3.59473 3.60423 3.62226 Alpha virt. eigenvalues -- 3.66319 3.66512 3.68865 3.72172 3.76352 Alpha virt. eigenvalues -- 3.77488 3.78458 3.83021 3.84491 3.85350 Alpha virt. eigenvalues -- 3.89261 3.92868 3.93484 3.95782 3.99266 Alpha virt. eigenvalues -- 4.06421 4.09081 4.14866 4.20006 4.25964 Alpha virt. eigenvalues -- 4.34271 4.37975 4.53566 4.54346 4.75362 Alpha virt. eigenvalues -- 4.80962 4.97502 5.00122 5.04650 5.07210 Alpha virt. eigenvalues -- 5.07859 5.12445 5.27457 5.32512 5.43938 Alpha virt. eigenvalues -- 5.53042 5.58582 5.73874 5.96216 6.11771 Alpha virt. eigenvalues -- 6.82544 6.83142 6.91198 6.94143 7.02432 Alpha virt. eigenvalues -- 7.05736 7.23920 7.28498 7.29276 7.33686 Alpha virt. eigenvalues -- 23.67753 23.96453 24.00851 24.02439 24.08517 Alpha virt. eigenvalues -- 24.09831 24.15167 24.18774 35.70055 49.98465 Alpha virt. eigenvalues -- 50.04496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.571870 -0.021420 -0.015199 -0.069646 -0.089024 0.028610 2 C -0.021420 4.801733 0.403711 0.443229 -0.085554 -0.033860 3 O -0.015199 0.403711 8.302392 0.015353 -0.448883 0.251047 4 N -0.069646 0.443229 0.015353 6.622519 0.009108 -0.081254 5 C -0.089024 -0.085554 -0.448883 0.009108 7.212072 -0.112529 6 C 0.028610 -0.033860 0.251047 -0.081254 -0.112529 7.729857 7 C 0.008827 0.013324 0.136880 0.090017 -0.610681 -1.370170 8 C 0.004174 -0.009668 0.007271 -0.016940 -0.637048 0.229684 9 O -0.000006 0.000266 0.000017 0.000733 -0.006677 0.070908 10 H 0.000006 -0.000004 0.000006 -0.000049 0.005489 -0.022927 11 C 0.004874 0.016228 0.008807 0.100338 0.166312 -0.580462 12 C -0.014669 -0.094926 -0.077628 -0.104481 -0.030342 -0.598799 13 H -0.000460 0.006277 0.000060 0.000711 -0.051092 0.022507 14 H 0.000020 0.000033 -0.000010 -0.000672 0.042315 -0.021799 15 H 0.000257 0.001876 -0.000019 -0.000595 0.039922 -0.019765 16 H -0.000839 0.004573 -0.008873 -0.002160 -0.131997 0.494090 17 H 0.024951 -0.041862 0.007638 0.365365 -0.080662 0.020526 18 H 0.388901 -0.013876 0.000343 -0.000594 -0.006790 -0.000305 19 H 0.427881 -0.082575 0.005700 0.001012 0.030888 0.005070 20 H 0.388901 -0.013876 0.000343 -0.000594 -0.006790 -0.000305 7 8 9 10 11 12 1 C 0.008827 0.004174 -0.000006 0.000006 0.004874 -0.014669 2 C 0.013324 -0.009668 0.000266 -0.000004 0.016228 -0.094926 3 O 0.136880 0.007271 0.000017 0.000006 0.008807 -0.077628 4 N 0.090017 -0.016940 0.000733 -0.000049 0.100338 -0.104481 5 C -0.610681 -0.637048 -0.006677 0.005489 0.166312 -0.030342 6 C -1.370170 0.229684 0.070908 -0.022927 -0.580462 -0.598799 7 C 8.858177 0.099175 -0.116604 -0.058561 0.351622 -1.616461 8 C 0.099175 5.637850 0.434693 -0.013657 -0.235796 0.632484 9 O -0.116604 0.434693 8.158845 0.277178 -0.319882 -0.004547 10 H -0.058561 -0.013657 0.277178 0.412031 0.085175 -0.001358 11 C 0.351622 -0.235796 -0.319882 0.085175 6.222752 -0.306107 12 C -1.616461 0.632484 -0.004547 -0.001358 -0.306107 8.681802 13 H 0.000106 0.007580 -0.000608 0.000035 -0.078175 0.431221 14 H 0.028929 -0.109240 0.003202 -0.000127 0.504882 -0.097490 15 H 0.480152 -0.150493 -0.005402 0.008081 0.005861 -0.014723 16 H -0.033542 0.032585 -0.000553 -0.000089 -0.011954 -0.001426 17 H 0.006533 0.001347 -0.000006 0.000001 0.003531 0.003927 18 H 0.000801 -0.000054 0.000000 0.000000 0.000192 0.002245 19 H -0.000329 -0.000138 0.000000 -0.000000 -0.001982 -0.016964 20 H 0.000801 -0.000054 0.000000 0.000000 0.000192 0.002245 13 14 15 16 17 18 1 C -0.000460 0.000020 0.000257 -0.000839 0.024951 0.388901 2 C 0.006277 0.000033 0.001876 0.004573 -0.041862 -0.013876 3 O 0.000060 -0.000010 -0.000019 -0.008873 0.007638 0.000343 4 N 0.000711 -0.000672 -0.000595 -0.002160 0.365365 -0.000594 5 C -0.051092 0.042315 0.039922 -0.131997 -0.080662 -0.006790 6 C 0.022507 -0.021799 -0.019765 0.494090 0.020526 -0.000305 7 C 0.000106 0.028929 0.480152 -0.033542 0.006533 0.000801 8 C 0.007580 -0.109240 -0.150493 0.032585 0.001347 -0.000054 9 O -0.000608 0.003202 -0.005402 -0.000553 -0.000006 0.000000 10 H 0.000035 -0.000127 0.008081 -0.000089 0.000001 0.000000 11 C -0.078175 0.504882 0.005861 -0.011954 0.003531 0.000192 12 C 0.431221 -0.097490 -0.014723 -0.001426 0.003927 0.002245 13 H 0.547863 -0.005832 0.000082 -0.000370 0.009291 0.000001 14 H -0.005832 0.543785 -0.000327 0.000092 -0.000051 0.000000 15 H 0.000082 -0.000327 0.553645 -0.005274 0.000025 0.000000 16 H -0.000370 0.000092 -0.005274 0.516884 -0.000176 0.000006 17 H 0.009291 -0.000051 0.000025 -0.000176 0.412835 -0.000526 18 H 0.000001 0.000000 0.000000 0.000006 -0.000526 0.527158 19 H 0.000013 -0.000000 -0.000000 0.000031 0.004987 -0.025445 20 H 0.000001 0.000000 0.000000 0.000006 -0.000526 -0.024735 19 20 1 C 0.427881 0.388901 2 C -0.082575 -0.013876 3 O 0.005700 0.000343 4 N 0.001012 -0.000594 5 C 0.030888 -0.006790 6 C 0.005070 -0.000305 7 C -0.000329 0.000801 8 C -0.000138 -0.000054 9 O 0.000000 0.000000 10 H -0.000000 0.000000 11 C -0.001982 0.000192 12 C -0.016964 0.002245 13 H 0.000013 0.000001 14 H -0.000000 0.000000 15 H -0.000000 0.000000 16 H 0.000031 0.000006 17 H 0.004987 -0.000526 18 H -0.025445 -0.024735 19 H 0.538174 -0.025445 20 H -0.025445 0.527158 Mulliken charges: 1 1 C -0.638009 2 C 0.706373 3 O -0.588954 4 N -0.371398 5 C 0.791964 6 C -0.010124 7 C -0.268997 8 C 0.086246 9 O -0.491557 10 H 0.308770 11 C 0.063593 12 C -0.774003 13 H 0.110789 14 H 0.112292 15 H 0.106697 16 H 0.148987 17 H 0.262854 18 H 0.152679 19 H 0.139120 20 H 0.152679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.193532 2 C 0.706373 3 O -0.588954 4 N -0.108544 5 C 0.791964 6 C 0.138863 7 C -0.162300 8 C 0.086246 9 O -0.182787 11 C 0.175886 12 C -0.663214 Electronic spatial extent (au): = 2249.0619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6567 Y= -3.3295 Z= -0.0000 Tot= 3.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8624 YY= -65.5689 ZZ= -68.1550 XY= -18.6773 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6664 YY= -3.0401 ZZ= -5.6262 XY= -18.6773 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6358 YYY= -26.0670 ZZZ= -0.0000 XYY= -22.6072 XXY= 12.9350 XXZ= -0.0000 XZZ= 6.8267 YZZ= 3.1525 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2114.4632 YYYY= -500.6555 ZZZZ= -81.6237 XXXY= -368.1187 XXXZ= 0.0000 YYYX= -220.8622 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -493.9855 XXZZ= -409.3883 YYZZ= -105.8475 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -54.9528 N-N= 5.712052846276D+02 E-N=-2.346273852066D+03 KE= 5.135803765415D+02 Symmetry A' KE= 4.933439052036D+02 Symmetry A" KE= 2.023647133790D+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 0.000061588 -0.000000000 -0.000635411 2 6 -0.000869388 0.000000000 0.000180053 3 8 0.000290932 -0.000000000 0.000034026 4 7 0.000039482 0.000000000 0.000300625 5 6 0.000145941 -0.000000000 -0.000128709 6 6 -0.000000716 0.000000000 0.000009439 7 6 -0.000094091 0.000000000 -0.000008928 8 6 0.000128398 -0.000000000 -0.000064924 9 8 -0.000093069 0.000000000 0.000063861 10 1 0.000101182 -0.000000000 0.000115953 11 6 -0.000034309 -0.000000000 -0.000106588 12 6 -0.000173284 0.000000000 0.000105699 13 1 0.000061080 -0.000000000 -0.000058923 14 1 -0.000032124 0.000000000 0.000008545 15 1 -0.000019670 0.000000000 -0.000032333 16 1 0.000068004 -0.000000000 0.000003597 17 1 -0.000055521 0.000000000 -0.000025453 18 1 0.000591452 0.004140974 -0.000111408 19 1 -0.000707339 0.000000000 0.000462287 20 1 0.000591452 -0.004140974 -0.000111407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140974 RMS 0.000788281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066623 RMS 0.000645168 Search for a local minimum. Step number 1 out of a maximum of 101 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 --- 0.00578 0.01239 0.01502 0.01843 0.01926 Eigenvalues --- 0.02073 0.02121 0.02160 0.02172 0.02178 Eigenvalues --- 0.02182 0.02194 0.02201 0.02214 0.02239 Eigenvalues --- 0.06989 0.07584 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22970 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30933 Eigenvalues --- 0.34170 0.34170 0.34884 0.35438 0.35471 Eigenvalues --- 0.35655 0.36279 0.42377 0.42564 0.43325 Eigenvalues --- 0.46146 0.46147 0.46469 0.46987 0.47777 Eigenvalues --- 0.50750 0.52296 0.54302 0.91522 RFO step: Lambda=-2.30730545D-04 EMin= 5.78272274D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00474607 RMS(Int)= 0.00003826 Iteration 2 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 ClnCor: largest displacement from symmetrization is 6.24D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86140 0.00039 0.00000 0.00127 0.00127 2.86267 R2 2.07044 -0.00307 0.00000 -0.00897 -0.00897 2.06147 R3 2.05864 0.00046 0.00000 0.00131 0.00131 2.05995 R4 2.07044 -0.00307 0.00000 -0.00897 -0.00897 2.06147 R5 2.32239 0.00027 0.00000 0.00029 0.00029 2.32269 R6 2.57617 0.00005 0.00000 0.00009 0.00009 2.57626 R7 2.67271 -0.00011 0.00000 -0.00025 -0.00025 2.67247 R8 1.90666 0.00006 0.00000 0.00013 0.00013 1.90678 R9 2.63973 -0.00000 0.00000 -0.00001 -0.00001 2.63972 R10 2.64555 0.00011 0.00000 0.00026 0.00026 2.64581 R11 2.63071 -0.00000 0.00000 -0.00002 -0.00002 2.63070 R12 2.03647 0.00007 0.00000 0.00018 0.00018 2.03665 R13 2.62852 -0.00005 0.00000 -0.00012 -0.00012 2.62840 R14 2.04970 -0.00004 0.00000 -0.00011 -0.00011 2.04959 R15 2.59116 0.00017 0.00000 0.00033 0.00033 2.59149 R16 2.63297 0.00012 0.00000 0.00026 0.00026 2.63323 R17 1.82457 0.00015 0.00000 0.00028 0.00028 1.82485 R18 2.61778 -0.00001 0.00000 -0.00000 -0.00000 2.61777 R19 2.04624 0.00003 0.00000 0.00010 0.00010 2.04634 R20 2.04917 0.00000 0.00000 0.00001 0.00001 2.04918 A1 1.88994 0.00126 0.00000 0.00559 0.00558 1.89552 A2 1.98626 -0.00086 0.00000 -0.00058 -0.00060 1.98566 A3 1.88994 0.00126 0.00000 0.00559 0.00558 1.89552 A4 1.89062 0.00059 0.00000 0.00839 0.00837 1.89898 A5 1.91601 -0.00300 0.00000 -0.02910 -0.02909 1.88691 A6 1.89062 0.00059 0.00000 0.00839 0.00837 1.89898 A7 2.11559 -0.00031 0.00000 -0.00125 -0.00125 2.11434 A8 2.00920 0.00035 0.00000 0.00139 0.00139 2.01059 A9 2.15839 -0.00003 0.00000 -0.00013 -0.00013 2.15826 A10 2.26233 0.00005 0.00000 0.00023 0.00023 2.26256 A11 2.02001 -0.00001 0.00000 -0.00003 -0.00003 2.01998 A12 2.00084 -0.00004 0.00000 -0.00020 -0.00020 2.00065 A13 2.16480 0.00006 0.00000 0.00025 0.00025 2.16505 A14 2.04571 -0.00007 0.00000 -0.00028 -0.00028 2.04542 A15 2.07268 0.00001 0.00000 0.00003 0.00003 2.07271 A16 2.09586 -0.00004 0.00000 -0.00023 -0.00023 2.09563 A17 2.09119 0.00004 0.00000 0.00023 0.00023 2.09142 A18 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09613 A19 2.10671 0.00008 0.00000 0.00032 0.00032 2.10703 A20 2.08273 -0.00005 0.00000 -0.00019 -0.00019 2.08253 A21 2.09375 -0.00003 0.00000 -0.00013 -0.00013 2.09362 A22 2.14507 -0.00005 0.00000 -0.00021 -0.00021 2.14486 A23 2.08517 -0.00002 0.00000 -0.00007 -0.00007 2.08510 A24 2.05294 0.00007 0.00000 0.00029 0.00029 2.05323 A25 1.91794 0.00004 0.00000 0.00027 0.00027 1.91821 A26 2.09273 -0.00004 0.00000 -0.00016 -0.00016 2.09257 A27 2.08773 0.00002 0.00000 0.00008 0.00008 2.08782 A28 2.10273 0.00002 0.00000 0.00008 0.00008 2.10280 A29 2.11323 0.00001 0.00000 0.00011 0.00011 2.11333 A30 2.08979 -0.00010 0.00000 -0.00060 -0.00060 2.08918 A31 2.08017 0.00008 0.00000 0.00050 0.00050 2.08067 D1 1.03831 -0.00108 0.00000 -0.01422 -0.01424 1.02408 D2 -2.10328 -0.00108 0.00000 -0.01422 -0.01424 -2.11752 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 -1.03831 0.00108 0.00000 0.01422 0.01424 -1.02408 D6 2.10328 0.00108 0.00000 0.01422 0.01424 2.11752 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.024763 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-1.157062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001299 -0.000000 -0.000972 2 6 0 -0.002191 -0.000000 1.513885 3 8 0 1.049410 -0.000000 2.150167 4 7 0 -1.236103 0.000000 2.093583 5 6 0 -1.589488 0.000000 3.462927 6 6 0 -0.664228 0.000000 4.509431 7 6 0 -1.104750 0.000000 5.829998 8 6 0 -2.463837 0.000000 6.125732 9 8 0 -2.946678 0.000000 7.409275 10 1 0 -2.212603 0.000000 8.036691 11 6 0 -3.391583 0.000000 5.086033 12 6 0 -2.955207 0.000000 3.771295 13 1 0 -3.686756 0.000000 2.970850 14 1 0 -4.450321 0.000000 5.313398 15 1 0 -0.375760 0.000000 6.633071 16 1 0 0.391311 0.000000 4.291770 17 1 0 -2.019164 0.000000 1.457225 18 1 0 0.536406 -0.883171 -0.348696 19 1 0 -0.998651 -0.000000 -0.440930 20 1 0 0.536406 0.883171 -0.348696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514858 0.000000 3 O 2.394032 1.229113 0.000000 4 N 2.431440 1.363300 2.286213 0.000000 5 C 3.810635 2.513618 2.947392 1.414208 0.000000 6 C 4.558861 3.067831 2.915936 2.482613 1.396882 7 C 5.934460 4.454712 4.263984 3.738723 2.416195 8 C 6.603075 5.227698 5.305471 4.214921 2.802680 9 O 7.974147 6.589812 6.605068 5.584143 4.173203 10 H 8.336300 6.887155 6.729925 6.022797 4.616014 11 C 6.113236 4.924248 5.323695 3.687934 2.425288 12 C 4.791198 3.717016 4.320303 2.402091 1.400100 13 H 4.734377 3.962167 4.806744 2.602941 2.154222 14 H 6.930825 5.849971 6.344530 4.549550 3.407141 15 H 6.644603 5.132798 4.703991 4.620297 3.394547 16 H 4.310659 2.805617 2.240437 2.735051 2.147219 17 H 2.489602 2.017768 3.145840 1.009027 2.051209 18 H 1.090885 2.130561 2.699534 3.144281 4.452851 19 H 1.090080 2.194136 3.302777 2.545611 3.948314 20 H 1.090885 2.130561 2.699534 3.144281 4.452851 6 7 8 9 10 6 C 0.000000 7 C 1.392105 0.000000 8 C 2.418888 1.390891 0.000000 9 O 3.690348 2.426276 1.371356 0.000000 10 H 3.852145 2.469176 1.927403 0.965669 0.000000 11 C 2.787640 2.404805 1.393444 2.365458 3.177479 12 C 2.406955 2.768113 2.405164 3.637989 4.329556 13 H 3.391594 3.852464 3.383609 4.499703 5.275971 14 H 3.870512 3.385221 2.146160 2.579465 3.524727 15 H 2.143142 1.084597 2.148827 2.685537 2.311740 16 H 1.077747 2.145774 3.393419 4.567385 4.561228 17 H 3.339433 4.467359 4.689637 6.023884 6.582309 18 H 5.081625 6.453654 7.190248 8.549735 8.868582 19 H 4.961644 6.271825 6.728136 8.088295 8.564095 20 H 5.081625 6.453654 7.190248 8.549735 8.868582 11 12 13 14 15 11 C 0.000000 12 C 1.385265 0.000000 13 H 2.135680 1.084378 0.000000 14 H 1.082876 2.147893 2.463851 0.000000 15 H 3.389470 3.852701 4.937059 4.282940 0.000000 16 H 3.865378 3.386751 4.286661 4.948245 2.463755 17 H 3.879663 2.496217 2.252094 4.558574 5.430484 18 H 6.763533 5.472265 5.443756 7.596496 7.096274 19 H 6.022744 4.644454 4.343518 6.710165 7.101371 20 H 6.763533 5.472265 5.443756 7.596496 7.096274 16 17 18 19 20 16 H 0.000000 17 H 3.720892 0.000000 18 H 4.725989 3.251504 0.000000 19 H 4.932590 2.155096 1.773386 0.000000 20 H 4.725989 3.251504 1.766342 1.773386 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.369585 -2.149200 0.000000 2 6 0 2.446082 -0.948393 0.000000 3 8 0 2.892449 0.196804 0.000000 4 7 0 1.114404 -1.240320 0.000000 5 6 0 -0.000000 -0.369638 -0.000000 6 6 0 0.096281 1.023922 0.000000 7 6 0 -1.057513 1.802841 0.000000 8 6 0 -2.315480 1.209466 -0.000000 9 8 0 -3.480281 1.933245 -0.000000 10 1 0 -3.280326 2.877985 -0.000000 11 6 0 -2.417879 -0.180210 -0.000000 12 6 0 -1.270924 -0.957033 -0.000000 13 1 0 -1.363474 -2.037454 -0.000000 14 1 0 -3.396008 -0.644843 -0.000000 15 1 0 -0.968593 2.883788 0.000000 16 1 0 1.065963 1.494302 0.000000 17 1 0 0.881047 -2.221992 -0.000000 18 1 0 4.007829 -2.097411 0.883171 19 1 0 2.846645 -3.105656 0.000000 20 1 0 4.007829 -2.097411 -0.883171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6323694 0.5437787 0.4743689 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 272 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 101 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 571.1738596429 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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 3.369585 -2.149200 0.000000 2 C 2 1.9255 1.100 2.446082 -0.948393 0.000000 3 O 3 1.7500 1.100 2.892449 0.196804 0.000000 4 N 4 1.8300 1.100 1.114404 -1.240320 -0.000000 5 C 5 1.9255 1.100 -0.000000 -0.369638 -0.000000 6 C 6 1.9255 1.100 0.096281 1.023922 0.000000 7 C 7 1.9255 1.100 -1.057513 1.802841 0.000000 8 C 8 1.9255 1.100 -2.315480 1.209466 -0.000000 9 O 9 1.7500 1.100 -3.480281 1.933245 -0.000000 10 H 10 1.4430 1.100 -3.280326 2.877985 -0.000000 11 C 11 1.9255 1.100 -2.417879 -0.180210 -0.000000 12 C 12 1.9255 1.100 -1.270924 -0.957033 -0.000000 13 H 13 1.4430 1.100 -1.363474 -2.037454 -0.000000 14 H 14 1.4430 1.100 -3.396008 -0.644843 -0.000000 15 H 15 1.4430 1.100 -0.968593 2.883788 0.000000 16 H 16 1.4430 1.100 1.065963 1.494302 0.000000 17 H 17 1.4430 1.100 0.881047 -2.221992 -0.000000 18 H 18 1.4430 1.100 4.007829 -2.097411 0.883171 19 H 19 1.4430 1.100 2.846645 -3.105656 -0.000000 20 H 20 1.4430 1.100 4.007829 -2.097411 -0.883171 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 250 101 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 250 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33045/Gau-1409436.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.952355 0.000000 0.000000 0.304992 Ang= 35.52 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') 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. 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= 8558163. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 859 574. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1022 416. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664702920 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.001426343 0.000000000 0.000454940 2 6 -0.000012725 -0.000000000 -0.000251535 3 8 0.000083327 -0.000000000 0.000159580 4 7 0.000058828 -0.000000000 -0.000138903 5 6 0.000085720 -0.000000000 -0.000037114 6 6 0.000014080 -0.000000000 -0.000051529 7 6 0.000010726 -0.000000000 0.000024054 8 6 0.000071408 -0.000000000 0.000007530 9 8 -0.000028637 0.000000000 0.000001428 10 1 -0.000022547 -0.000000000 -0.000099980 11 6 -0.000027095 0.000000000 -0.000013375 12 6 -0.000023086 0.000000000 0.000052449 13 1 -0.000073506 0.000000000 -0.000049558 14 1 0.000003153 0.000000000 0.000013445 15 1 -0.000017482 0.000000000 0.000072291 16 1 0.000019907 -0.000000000 -0.000026008 17 1 0.000162674 -0.000000000 -0.000035064 18 1 0.000533766 0.000197480 -0.000169981 19 1 0.000054066 0.000000000 0.000257308 20 1 0.000533766 -0.000197480 -0.000169981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426343 RMS 0.000231302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580430 RMS 0.000138609 Search for a local minimum. Step number 2 out of a maximum of 101 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= -1.33D-04 DEPred=-1.16D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 5.0454D-01 1.3515D-01 Trust test= 1.15D+00 RLast= 4.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00578 0.01240 0.01502 0.01843 0.01926 Eigenvalues --- 0.02073 0.02121 0.02160 0.02172 0.02178 Eigenvalues --- 0.02182 0.02194 0.02201 0.02214 0.02239 Eigenvalues --- 0.06293 0.06913 0.15121 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16163 0.21995 0.22012 0.22970 0.24005 Eigenvalues --- 0.24993 0.25000 0.25000 0.25408 0.30991 Eigenvalues --- 0.34170 0.34816 0.35427 0.35455 0.35655 Eigenvalues --- 0.36278 0.36999 0.42375 0.42584 0.43327 Eigenvalues --- 0.46145 0.46171 0.46469 0.46986 0.47777 Eigenvalues --- 0.50770 0.52422 0.54325 0.91499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.37310490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24902 -0.24902 Iteration 1 RMS(Cart)= 0.00217667 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86267 -0.00037 0.00032 -0.00164 -0.00132 2.86135 R2 2.06147 0.00016 -0.00223 0.00239 0.00016 2.06163 R3 2.05995 -0.00015 0.00033 -0.00077 -0.00045 2.05951 R4 2.06147 0.00016 -0.00223 0.00239 0.00016 2.06163 R5 2.32269 0.00015 0.00007 0.00013 0.00020 2.32289 R6 2.57626 -0.00034 0.00002 -0.00076 -0.00073 2.57553 R7 2.67247 -0.00010 -0.00006 -0.00023 -0.00029 2.67218 R8 1.90678 -0.00010 0.00003 -0.00028 -0.00025 1.90653 R9 2.63972 0.00001 -0.00000 0.00003 0.00003 2.63976 R10 2.64581 0.00007 0.00006 0.00013 0.00019 2.64600 R11 2.63070 0.00007 -0.00000 0.00018 0.00018 2.63087 R12 2.03665 0.00003 0.00004 0.00004 0.00009 2.03673 R13 2.62840 0.00000 -0.00003 0.00003 -0.00000 2.62840 R14 2.04959 0.00004 -0.00003 0.00016 0.00013 2.04972 R15 2.59149 -0.00007 0.00008 -0.00024 -0.00015 2.59133 R16 2.63323 -0.00003 0.00006 -0.00013 -0.00006 2.63316 R17 1.82485 -0.00008 0.00007 -0.00023 -0.00016 1.82469 R18 2.61777 -0.00006 -0.00000 -0.00015 -0.00015 2.61762 R19 2.04634 -0.00000 0.00002 -0.00002 0.00000 2.04634 R20 2.04918 0.00009 0.00000 0.00027 0.00028 2.04945 A1 1.89552 0.00014 0.00139 -0.00072 0.00066 1.89618 A2 1.98566 -0.00022 -0.00015 -0.00021 -0.00037 1.98529 A3 1.89552 0.00014 0.00139 -0.00072 0.00066 1.89618 A4 1.89898 0.00022 0.00208 0.00099 0.00307 1.90205 A5 1.88691 -0.00053 -0.00725 -0.00035 -0.00760 1.87932 A6 1.89898 0.00022 0.00208 0.00099 0.00307 1.90205 A7 2.11434 0.00040 -0.00031 0.00209 0.00177 2.11611 A8 2.01059 -0.00058 0.00035 -0.00295 -0.00260 2.00798 A9 2.15826 0.00018 -0.00003 0.00086 0.00083 2.15909 A10 2.26256 0.00017 0.00006 0.00086 0.00091 2.26347 A11 2.01998 -0.00021 -0.00001 -0.00133 -0.00133 2.01865 A12 2.00065 0.00004 -0.00005 0.00047 0.00042 2.00107 A13 2.16505 0.00004 0.00006 0.00010 0.00016 2.16521 A14 2.04542 -0.00009 -0.00007 -0.00036 -0.00043 2.04499 A15 2.07271 0.00005 0.00001 0.00026 0.00027 2.07298 A16 2.09563 -0.00005 -0.00006 -0.00014 -0.00020 2.09543 A17 2.09142 0.00000 0.00006 -0.00011 -0.00006 2.09137 A18 2.09613 0.00005 -0.00000 0.00026 0.00026 2.09639 A19 2.10703 -0.00004 0.00008 -0.00025 -0.00017 2.10686 A20 2.08253 0.00008 -0.00005 0.00057 0.00053 2.08306 A21 2.09362 -0.00004 -0.00003 -0.00032 -0.00036 2.09326 A22 2.14486 0.00001 -0.00005 0.00008 0.00002 2.14488 A23 2.08510 0.00008 -0.00002 0.00037 0.00035 2.08544 A24 2.05323 -0.00008 0.00007 -0.00044 -0.00037 2.05286 A25 1.91821 -0.00011 0.00007 -0.00087 -0.00080 1.91741 A26 2.09257 -0.00002 -0.00004 -0.00008 -0.00012 2.09244 A27 2.08782 -0.00001 0.00002 -0.00007 -0.00005 2.08777 A28 2.10280 0.00002 0.00002 0.00015 0.00017 2.10298 A29 2.11333 -0.00002 0.00003 -0.00015 -0.00012 2.11321 A30 2.08918 0.00003 -0.00015 0.00035 0.00020 2.08938 A31 2.08067 -0.00001 0.00012 -0.00020 -0.00007 2.08059 D1 1.02408 -0.00024 -0.00355 -0.00061 -0.00416 1.01992 D2 -2.11752 -0.00024 -0.00355 -0.00061 -0.00416 -2.12167 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 -1.02408 0.00024 0.00355 0.00061 0.00416 -1.01992 D6 2.11752 0.00024 0.00355 0.00061 0.00416 2.12167 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.009203 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-6.866158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004836 -0.000000 -0.000116 2 6 0 -0.000935 -0.000000 1.514039 3 8 0 1.051643 -0.000000 2.148911 4 7 0 -1.234170 0.000000 2.094263 5 6 0 -1.587998 0.000000 3.463336 6 6 0 -0.663265 0.000000 4.510328 7 6 0 -1.104760 0.000000 5.830669 8 6 0 -2.464106 0.000000 6.125203 9 8 0 -2.948082 0.000000 7.408230 10 1 0 -2.214135 0.000000 8.035668 11 6 0 -3.391273 0.000000 5.085033 12 6 0 -2.954058 0.000000 3.770659 13 1 0 -3.685239 0.000000 2.969679 14 1 0 -4.450122 0.000000 5.311884 15 1 0 -0.376719 0.000000 6.634697 16 1 0 0.392419 0.000000 4.293140 17 1 0 -2.016635 0.000000 1.457385 18 1 0 0.535352 -0.880802 -0.350260 19 1 0 -1.003521 -0.000000 -0.436452 20 1 0 0.535352 0.880802 -0.350260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514160 0.000000 3 O 2.394675 1.229220 0.000000 4 N 2.428515 1.362912 2.286466 0.000000 5 C 3.808136 2.513668 2.948799 1.414056 0.000000 6 C 4.558249 3.068620 2.918424 2.482600 1.396898 7 C 5.933623 4.455528 4.266780 3.738646 2.416151 8 C 6.600571 5.227815 5.307672 4.214406 2.802338 9 O 7.971593 6.589929 6.607438 5.583524 4.172771 10 H 8.333956 6.886937 6.731954 6.021679 4.615005 11 C 6.109558 4.924063 5.325440 3.687519 2.425222 12 C 4.787135 3.716622 4.321540 2.401733 1.400203 13 H 4.729170 3.961438 4.807464 2.602709 2.154557 14 H 6.926609 5.849692 6.346165 4.549223 3.407181 15 H 6.645227 5.134428 4.707705 4.620688 3.394809 16 H 4.311596 2.806801 2.243278 2.735115 2.147237 17 H 2.484279 2.016496 3.145241 1.008893 2.051236 18 H 1.090970 2.130498 2.699671 3.143678 4.452857 19 H 1.089844 2.193078 3.302696 2.541204 3.943343 20 H 1.090970 2.130498 2.699671 3.143678 4.452857 6 7 8 9 10 6 C 0.000000 7 C 1.392199 0.000000 8 C 2.418853 1.390889 0.000000 9 O 3.690288 2.426218 1.371274 0.000000 10 H 3.851392 2.468347 1.926749 0.965585 0.000000 11 C 2.787887 2.405019 1.393410 2.365093 3.176775 12 C 2.407248 2.768311 2.404980 3.637576 4.328716 13 H 3.392039 3.852809 3.383562 4.499348 5.275262 14 H 3.870759 3.385348 2.146100 2.578913 3.524008 15 H 2.143607 1.084667 2.148666 2.685193 2.310588 16 H 1.077794 2.146052 3.393551 4.567574 4.560772 17 H 3.339472 4.467341 4.689217 6.023301 6.581247 18 H 5.083090 6.455204 7.190561 8.550104 8.869006 19 H 4.958468 6.267938 6.722248 8.082100 8.558177 20 H 5.083090 6.455204 7.190561 8.550104 8.869006 11 12 13 14 15 11 C 0.000000 12 C 1.385184 0.000000 13 H 2.135682 1.084525 0.000000 14 H 1.082877 2.147925 2.463934 0.000000 15 H 3.389541 3.852971 4.937474 4.282807 0.000000 16 H 3.865672 3.387019 4.287055 4.948539 2.464642 17 H 3.879364 2.495997 2.251949 4.558402 5.430827 18 H 6.762884 5.471176 5.441617 7.595435 7.099105 19 H 6.015659 4.637281 4.335128 6.702419 7.098874 20 H 6.762884 5.471176 5.441617 7.595435 7.099105 16 17 18 19 20 16 H 0.000000 17 H 3.720894 0.000000 18 H 4.728362 3.249004 0.000000 19 H 4.931297 2.147793 1.775210 0.000000 20 H 4.728362 3.249004 1.761604 1.775210 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.362260 -2.156557 -0.000000 2 6 0 2.445054 -0.951811 -0.000000 3 8 0 2.895020 0.192092 -0.000000 4 7 0 1.113094 -1.240621 -0.000000 5 6 0 -0.000000 -0.368512 0.000000 6 6 0 0.097959 1.024948 -0.000000 7 6 0 -1.055131 1.805076 0.000000 8 6 0 -2.313592 1.212751 0.000000 9 8 0 -3.477737 1.937430 0.000000 10 1 0 -3.276275 2.881764 0.000000 11 6 0 -2.417630 -0.176769 0.000000 12 6 0 -1.271566 -0.954761 0.000000 13 1 0 -1.365353 -2.035223 0.000000 14 1 0 -3.396332 -0.640198 0.000000 15 1 0 -0.965690 2.886050 0.000000 16 1 0 1.068273 1.494126 -0.000000 17 1 0 0.878842 -2.221943 -0.000000 18 1 0 4.004036 -2.106275 0.880802 19 1 0 2.834420 -3.110048 -0.000000 20 1 0 4.004036 -2.106275 -0.880802 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6311958 0.5438667 0.4744084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 272 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 101 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 571.1961384399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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 3.362260 -2.156557 -0.000000 2 C 2 1.9255 1.100 2.445054 -0.951811 -0.000000 3 O 3 1.7500 1.100 2.895020 0.192092 -0.000000 4 N 4 1.8300 1.100 1.113094 -1.240621 -0.000000 5 C 5 1.9255 1.100 0.000000 -0.368512 -0.000000 6 C 6 1.9255 1.100 0.097959 1.024948 0.000000 7 C 7 1.9255 1.100 -1.055131 1.805076 0.000000 8 C 8 1.9255 1.100 -2.313592 1.212751 0.000000 9 O 9 1.7500 1.100 -3.477737 1.937430 0.000000 10 H 10 1.4430 1.100 -3.276275 2.881764 0.000000 11 C 11 1.9255 1.100 -2.417630 -0.176769 0.000000 12 C 12 1.9255 1.100 -1.271566 -0.954761 0.000000 13 H 13 1.4430 1.100 -1.365353 -2.035223 0.000000 14 H 14 1.4430 1.100 -3.396332 -0.640198 0.000000 15 H 15 1.4430 1.100 -0.965690 2.886050 0.000000 16 H 16 1.4430 1.100 1.068273 1.494126 -0.000000 17 H 17 1.4430 1.100 0.878842 -2.221943 -0.000000 18 H 18 1.4430 1.100 4.004036 -2.106275 0.880802 19 H 19 1.4430 1.100 2.834420 -3.110048 -0.000000 20 H 20 1.4430 1.100 4.004036 -2.106275 -0.880802 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 250 101 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 250 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33045/Gau-1409436.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000819 Ang= 0.09 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= 8558163. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1301 294. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 995 541. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664709343 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 -0.000325435 0.000000000 0.000095683 2 6 0.000092629 -0.000000000 -0.000143068 3 8 -0.000037852 0.000000000 0.000090980 4 7 -0.000033995 0.000000000 0.000114225 5 6 -0.000021991 0.000000000 -0.000004921 6 6 -0.000027453 0.000000000 -0.000057292 7 6 0.000015087 -0.000000000 0.000005931 8 6 0.000005888 -0.000000000 -0.000032327 9 8 0.000017108 -0.000000000 0.000022195 10 1 -0.000007984 0.000000000 0.000036400 11 6 -0.000009935 -0.000000000 -0.000042373 12 6 -0.000027276 0.000000000 0.000007918 13 1 0.000017289 -0.000000000 0.000006028 14 1 0.000005946 -0.000000000 0.000009513 15 1 -0.000012482 0.000000000 -0.000000002 16 1 0.000017598 -0.000000000 -0.000019425 17 1 -0.000004452 0.000000000 0.000029219 18 1 0.000100711 -0.000144054 -0.000070893 19 1 0.000135889 -0.000000000 0.000023102 20 1 0.000100711 0.000144054 -0.000070893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325435 RMS 0.000067306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188523 RMS 0.000048578 Search for a local minimum. Step number 3 out of a maximum of 101 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 3 DE= -6.42D-06 DEPred=-6.87D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8523D-02 Trust test= 9.35D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00578 0.01239 0.01502 0.01843 0.01926 Eigenvalues --- 0.02073 0.02121 0.02160 0.02172 0.02178 Eigenvalues --- 0.02182 0.02194 0.02201 0.02214 0.02239 Eigenvalues --- 0.05808 0.06897 0.15129 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16267 0.22002 0.22251 0.22971 0.23973 Eigenvalues --- 0.24860 0.25000 0.25002 0.27442 0.31413 Eigenvalues --- 0.34170 0.34786 0.35442 0.35512 0.35655 Eigenvalues --- 0.36276 0.37232 0.42385 0.42674 0.43282 Eigenvalues --- 0.46118 0.46153 0.46472 0.46985 0.47774 Eigenvalues --- 0.50811 0.52842 0.54356 0.91469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.05959323D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98631 0.03190 -0.01821 Iteration 1 RMS(Cart)= 0.00092634 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.54D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86135 0.00002 0.00004 -0.00001 0.00003 2.86138 R2 2.06163 0.00019 -0.00017 0.00065 0.00049 2.06212 R3 2.05951 -0.00013 0.00003 -0.00039 -0.00036 2.05915 R4 2.06163 0.00019 -0.00017 0.00065 0.00049 2.06212 R5 2.32289 0.00001 0.00000 0.00002 0.00002 2.32291 R6 2.57553 0.00009 0.00001 0.00012 0.00013 2.57566 R7 2.67218 -0.00006 -0.00000 -0.00013 -0.00013 2.67205 R8 1.90653 -0.00001 0.00001 -0.00004 -0.00004 1.90650 R9 2.63976 -0.00006 -0.00000 -0.00012 -0.00012 2.63963 R10 2.64600 0.00000 0.00000 0.00001 0.00001 2.64601 R11 2.63087 -0.00000 -0.00000 -0.00000 -0.00000 2.63087 R12 2.03673 0.00002 0.00000 0.00006 0.00006 2.03679 R13 2.62840 -0.00000 -0.00000 -0.00000 -0.00001 2.62839 R14 2.04972 -0.00001 -0.00000 -0.00001 -0.00002 2.04971 R15 2.59133 0.00005 0.00001 0.00008 0.00009 2.59142 R16 2.63316 0.00004 0.00001 0.00007 0.00007 2.63324 R17 1.82469 0.00002 0.00001 0.00002 0.00003 1.82472 R18 2.61762 -0.00000 0.00000 -0.00001 -0.00001 2.61761 R19 2.04634 -0.00000 0.00000 -0.00001 -0.00001 2.04633 R20 2.04945 -0.00002 -0.00000 -0.00003 -0.00003 2.04942 A1 1.89618 0.00000 0.00009 -0.00005 0.00004 1.89622 A2 1.98529 0.00005 -0.00001 0.00030 0.00029 1.98558 A3 1.89618 0.00000 0.00009 -0.00005 0.00004 1.89622 A4 1.90205 -0.00002 0.00011 -0.00006 0.00005 1.90210 A5 1.87932 -0.00002 -0.00043 -0.00009 -0.00052 1.87880 A6 1.90205 -0.00002 0.00011 -0.00006 0.00005 1.90210 A7 2.11611 0.00005 -0.00005 0.00029 0.00024 2.11635 A8 2.00798 0.00012 0.00006 0.00031 0.00037 2.00835 A9 2.15909 -0.00017 -0.00001 -0.00060 -0.00061 2.15848 A10 2.26347 -0.00011 -0.00001 -0.00040 -0.00041 2.26306 A11 2.01865 0.00008 0.00002 0.00030 0.00032 2.01897 A12 2.00107 0.00003 -0.00001 0.00010 0.00009 2.00116 A13 2.16521 -0.00013 0.00000 -0.00047 -0.00047 2.16474 A14 2.04499 0.00010 0.00000 0.00037 0.00037 2.04536 A15 2.07298 0.00003 -0.00000 0.00011 0.00010 2.07308 A16 2.09543 0.00001 -0.00000 0.00001 0.00001 2.09544 A17 2.09137 -0.00002 0.00000 -0.00011 -0.00010 2.09126 A18 2.09639 0.00001 -0.00000 0.00010 0.00009 2.09648 A19 2.10686 -0.00001 0.00001 -0.00005 -0.00005 2.10682 A20 2.08306 0.00001 -0.00001 0.00010 0.00009 2.08315 A21 2.09326 -0.00000 0.00000 -0.00004 -0.00004 2.09322 A22 2.14488 -0.00001 -0.00000 -0.00004 -0.00005 2.14484 A23 2.08544 -0.00000 -0.00001 0.00002 0.00002 2.08546 A24 2.05286 0.00001 0.00001 0.00002 0.00003 2.05289 A25 1.91741 0.00006 0.00002 0.00029 0.00031 1.91772 A26 2.09244 -0.00000 -0.00000 0.00002 0.00002 2.09246 A27 2.08777 -0.00001 0.00000 -0.00008 -0.00008 2.08769 A28 2.10298 0.00001 -0.00000 0.00006 0.00006 2.10304 A29 2.11321 -0.00002 0.00000 -0.00010 -0.00010 2.11311 A30 2.08938 0.00000 -0.00001 0.00002 0.00001 2.08939 A31 2.08059 0.00002 0.00001 0.00008 0.00009 2.08069 D1 1.01992 -0.00001 -0.00020 -0.00008 -0.00028 1.01963 D2 -2.12167 -0.00001 -0.00020 -0.00008 -0.00028 -2.12196 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 -1.01992 0.00001 0.00020 0.00008 0.00028 -1.01963 D6 2.12167 0.00001 0.00020 0.00008 0.00028 2.12196 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-3.520894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004167 -0.000000 0.000132 2 6 0 -0.001483 -0.000000 1.514306 3 8 0 1.050440 -0.000000 2.150285 4 7 0 -1.235032 0.000000 2.094026 5 6 0 -1.588872 0.000000 3.463023 6 6 0 -0.663713 0.000000 4.509553 7 6 0 -1.104605 0.000000 5.830094 8 6 0 -2.463826 0.000000 6.125185 9 8 0 -2.947232 0.000000 7.408477 10 1 0 -2.213182 0.000000 8.035815 11 6 0 -3.391462 0.000000 5.085382 12 6 0 -2.954831 0.000000 3.770818 13 1 0 -3.686279 0.000000 2.970106 14 1 0 -4.450191 0.000000 5.312769 15 1 0 -0.376272 0.000000 6.633845 16 1 0 0.391881 0.000000 4.291778 17 1 0 -2.017409 0.000000 1.457070 18 1 0 0.536673 -0.880844 -0.349703 19 1 0 -1.002199 -0.000000 -0.437222 20 1 0 0.536673 0.880844 -0.349703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514177 0.000000 3 O 2.394859 1.229232 0.000000 4 N 2.428872 1.362981 2.286164 0.000000 5 C 3.808268 2.513424 2.947753 1.413986 0.000000 6 C 4.557398 3.067580 2.916242 2.482171 1.396834 7 C 5.932909 4.454537 4.264412 3.738343 2.416100 8 C 6.600469 5.227172 5.305648 4.214282 2.802258 9 O 7.971524 6.589285 6.605298 5.583459 4.172739 10 H 8.333783 6.886340 6.729836 6.021763 4.615213 11 C 6.110117 4.923874 5.324030 3.687601 2.425156 12 C 4.787952 3.716733 4.320685 2.401945 1.400207 13 H 4.730612 3.961953 4.807142 2.603100 2.154549 14 H 6.927570 5.849727 6.344938 4.549456 3.407155 15 H 6.644141 5.133239 4.705085 4.620327 3.394777 16 H 4.309882 2.805189 2.240468 2.734403 2.147142 17 H 2.485118 2.016738 3.145193 1.008874 2.051217 18 H 1.091228 2.130735 2.699960 3.144302 4.453169 19 H 1.089654 2.193147 3.302805 2.541934 3.944122 20 H 1.091228 2.130735 2.699960 3.144302 4.453169 6 7 8 9 10 6 C 0.000000 7 C 1.392197 0.000000 8 C 2.418817 1.390885 0.000000 9 O 3.690287 2.426225 1.371321 0.000000 10 H 3.851672 2.468633 1.927000 0.965600 0.000000 11 C 2.787866 2.405060 1.393448 2.365187 3.177011 12 C 2.407270 2.768384 2.405022 3.637667 4.329000 13 H 3.392020 3.852865 3.383624 4.499480 5.275549 14 H 3.870733 3.385347 2.146081 2.578930 3.524087 15 H 2.143651 1.084659 2.148631 2.685123 2.310791 16 H 1.077824 2.146132 3.393589 4.567657 4.561158 17 H 3.339183 4.467275 4.689411 6.023604 6.581657 18 H 5.082242 6.454422 7.190484 8.550020 8.868738 19 H 4.958342 6.268152 6.723209 8.083202 8.559138 20 H 5.082242 6.454422 7.190484 8.550020 8.868738 11 12 13 14 15 11 C 0.000000 12 C 1.385181 0.000000 13 H 2.135722 1.084507 0.000000 14 H 1.082871 2.147956 2.464067 0.000000 15 H 3.389559 3.853036 4.937522 4.282763 0.000000 16 H 3.865682 3.387016 4.286981 4.948543 2.464820 17 H 3.879777 2.496435 2.252644 4.559039 5.430684 18 H 6.763600 5.472219 5.443377 7.596597 7.097838 19 H 6.017287 4.639006 4.337531 6.704554 7.098717 20 H 6.763600 5.472219 5.443377 7.596597 7.097838 16 17 18 19 20 16 H 0.000000 17 H 3.720248 0.000000 18 H 4.726542 3.250177 0.000000 19 H 4.930204 2.149185 1.775295 0.000000 20 H 4.726542 3.250177 1.761687 1.775295 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.364556 -2.153236 0.000000 2 6 0 2.445420 -0.949941 0.000000 3 8 0 2.893289 0.194797 0.000000 4 7 0 1.113747 -1.240395 0.000000 5 6 0 0.000000 -0.369233 0.000000 6 6 0 0.097477 1.024195 -0.000000 7 6 0 -1.055873 1.803937 -0.000000 8 6 0 -2.314105 1.211136 -0.000000 9 8 0 -3.478532 1.935450 -0.000000 10 1 0 -3.277673 2.879928 -0.000000 11 6 0 -2.417641 -0.178461 -0.000000 12 6 0 -1.271308 -0.956052 -0.000000 13 1 0 -1.364617 -2.036538 -0.000000 14 1 0 -3.396205 -0.642165 -0.000000 15 1 0 -0.966887 2.884940 -0.000000 16 1 0 1.067706 1.493620 0.000000 17 1 0 0.880387 -2.221909 0.000000 18 1 0 4.006621 -2.101806 0.880844 19 1 0 2.838608 -3.107555 0.000000 20 1 0 4.006621 -2.101806 -0.880844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6311406 0.5439815 0.4744949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 272 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 101 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 571.2183717469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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 3.364556 -2.153236 0.000000 2 C 2 1.9255 1.100 2.445420 -0.949941 0.000000 3 O 3 1.7500 1.100 2.893289 0.194797 0.000000 4 N 4 1.8300 1.100 1.113747 -1.240395 0.000000 5 C 5 1.9255 1.100 0.000000 -0.369233 0.000000 6 C 6 1.9255 1.100 0.097477 1.024195 -0.000000 7 C 7 1.9255 1.100 -1.055873 1.803937 -0.000000 8 C 8 1.9255 1.100 -2.314105 1.211136 -0.000000 9 O 9 1.7500 1.100 -3.478532 1.935450 -0.000000 10 H 10 1.4430 1.100 -3.277673 2.879928 -0.000000 11 C 11 1.9255 1.100 -2.417641 -0.178461 -0.000000 12 C 12 1.9255 1.100 -1.271308 -0.956052 -0.000000 13 H 13 1.4430 1.100 -1.364617 -2.036538 -0.000000 14 H 14 1.4430 1.100 -3.396205 -0.642165 -0.000000 15 H 15 1.4430 1.100 -0.966887 2.884940 -0.000000 16 H 16 1.4430 1.100 1.067706 1.493620 -0.000000 17 H 17 1.4430 1.100 0.880387 -2.221909 0.000000 18 H 18 1.4430 1.100 4.006621 -2.101806 0.880844 19 H 19 1.4430 1.100 2.838608 -3.107555 0.000000 20 H 20 1.4430 1.100 4.006621 -2.101806 -0.880844 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 250 101 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 250 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33045/Gau-1409436.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000374 Ang= -0.04 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= 8568300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1151 133. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1016 353. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664709689 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 -0.000025537 0.000000000 0.000046316 2 6 0.000047227 -0.000000000 -0.000049282 3 8 0.000025323 -0.000000000 -0.000036330 4 7 -0.000041129 0.000000000 0.000010856 5 6 -0.000002134 -0.000000000 -0.000009328 6 6 0.000013112 0.000000000 0.000038734 7 6 -0.000007425 0.000000000 0.000004564 8 6 0.000013648 -0.000000000 -0.000003102 9 8 -0.000010726 0.000000000 0.000006363 10 1 -0.000001089 -0.000000000 -0.000004145 11 6 0.000000193 -0.000000000 -0.000004623 12 6 -0.000004078 0.000000000 -0.000003121 13 1 0.000006277 -0.000000000 0.000001478 14 1 0.000000033 0.000000000 0.000002962 15 1 -0.000004381 0.000000000 0.000001247 16 1 -0.000025639 0.000000000 0.000005698 17 1 -0.000011798 0.000000000 -0.000004913 18 1 0.000003989 -0.000032820 -0.000002291 19 1 0.000020145 -0.000000000 0.000001207 20 1 0.000003989 0.000032820 -0.000002291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049282 RMS 0.000016839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091239 RMS 0.000022042 Search for a local minimum. Step number 4 out of a maximum of 101 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 3 4 DE= -3.46D-07 DEPred=-3.52D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.65D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00578 0.01239 0.01502 0.01843 0.01926 Eigenvalues --- 0.02073 0.02121 0.02160 0.02172 0.02178 Eigenvalues --- 0.02182 0.02194 0.02201 0.02214 0.02239 Eigenvalues --- 0.05862 0.06893 0.15221 0.15857 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16131 0.21959 0.22551 0.22987 0.24038 Eigenvalues --- 0.24942 0.25000 0.25684 0.30258 0.31969 Eigenvalues --- 0.34170 0.34894 0.35436 0.35507 0.35652 Eigenvalues --- 0.35728 0.38325 0.42405 0.42916 0.45535 Eigenvalues --- 0.46153 0.46365 0.46957 0.47519 0.47992 Eigenvalues --- 0.50786 0.53851 0.54484 0.91450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.09476779D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88918 0.13118 -0.02898 0.00862 Iteration 1 RMS(Cart)= 0.00035037 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.40D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86138 -0.00004 -0.00004 -0.00005 -0.00009 2.86129 R2 2.06212 0.00003 0.00003 0.00010 0.00012 2.06225 R3 2.05915 -0.00002 0.00002 -0.00010 -0.00008 2.05907 R4 2.06212 0.00003 0.00003 0.00010 0.00012 2.06225 R5 2.32291 0.00000 -0.00000 0.00000 0.00000 2.32291 R6 2.57566 0.00008 -0.00003 0.00018 0.00015 2.57581 R7 2.67205 0.00004 0.00001 0.00005 0.00006 2.67211 R8 1.90650 0.00001 -0.00000 0.00002 0.00002 1.90651 R9 2.63963 0.00003 0.00001 0.00003 0.00004 2.63967 R10 2.64601 0.00000 0.00000 0.00000 0.00000 2.64601 R11 2.63087 0.00001 0.00000 0.00001 0.00001 2.63088 R12 2.03679 -0.00003 -0.00001 -0.00004 -0.00005 2.03674 R13 2.62839 -0.00001 0.00000 -0.00002 -0.00002 2.62837 R14 2.04971 -0.00000 0.00001 -0.00001 -0.00001 2.04970 R15 2.59142 0.00001 -0.00002 0.00004 0.00002 2.59144 R16 2.63324 -0.00001 -0.00001 0.00001 -0.00000 2.63323 R17 1.82472 -0.00000 -0.00001 0.00001 0.00000 1.82472 R18 2.61761 -0.00000 -0.00000 0.00000 -0.00000 2.61761 R19 2.04633 0.00000 0.00000 -0.00000 -0.00000 2.04633 R20 2.04942 -0.00001 0.00001 -0.00003 -0.00002 2.04940 A1 1.89622 -0.00001 -0.00004 0.00001 -0.00003 1.89619 A2 1.98558 0.00001 -0.00003 0.00010 0.00007 1.98565 A3 1.89622 -0.00001 -0.00004 0.00001 -0.00003 1.89619 A4 1.90210 -0.00000 -0.00001 -0.00005 -0.00006 1.90204 A5 1.87880 0.00002 0.00015 -0.00003 0.00012 1.87892 A6 1.90210 -0.00000 -0.00001 -0.00005 -0.00006 1.90204 A7 2.11635 -0.00004 0.00002 -0.00012 -0.00010 2.11625 A8 2.00835 -0.00003 -0.00011 0.00008 -0.00003 2.00832 A9 2.15848 0.00007 0.00009 0.00005 0.00013 2.15861 A10 2.26306 0.00009 0.00006 0.00021 0.00027 2.26333 A11 2.01897 -0.00004 -0.00006 -0.00003 -0.00009 2.01887 A12 2.00116 -0.00005 -0.00000 -0.00018 -0.00018 2.00098 A13 2.16474 0.00008 0.00005 0.00013 0.00018 2.16492 A14 2.04536 -0.00005 -0.00005 -0.00007 -0.00012 2.04524 A15 2.07308 -0.00002 -0.00001 -0.00005 -0.00006 2.07302 A16 2.09544 0.00001 -0.00000 0.00004 0.00003 2.09547 A17 2.09126 -0.00000 0.00001 -0.00004 -0.00003 2.09124 A18 2.09648 -0.00000 -0.00001 0.00000 -0.00000 2.09648 A19 2.10682 0.00000 -0.00000 0.00000 -0.00000 2.10682 A20 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 A21 2.09322 -0.00000 -0.00000 -0.00002 -0.00002 2.09320 A22 2.14484 0.00001 0.00001 0.00001 0.00002 2.14486 A23 2.08546 -0.00000 0.00001 -0.00002 -0.00001 2.08545 A24 2.05289 -0.00001 -0.00001 0.00001 -0.00001 2.05288 A25 1.91772 -0.00001 -0.00005 0.00007 0.00002 1.91773 A26 2.09246 0.00000 -0.00000 0.00001 0.00001 2.09247 A27 2.08769 -0.00001 0.00001 -0.00004 -0.00003 2.08765 A28 2.10304 0.00000 -0.00000 0.00003 0.00002 2.10306 A29 2.11311 0.00001 0.00001 0.00002 0.00003 2.11314 A30 2.08939 -0.00001 0.00001 -0.00005 -0.00004 2.08935 A31 2.08069 -0.00000 -0.00002 0.00002 0.00001 2.08069 D1 1.01963 0.00001 0.00007 -0.00001 0.00006 1.01969 D2 -2.12196 0.00001 0.00007 -0.00001 0.00006 -2.12190 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 -1.01963 -0.00001 -0.00007 0.00001 -0.00006 -1.01969 D6 2.12196 -0.00001 -0.00007 0.00001 -0.00006 2.12190 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-5.470575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2292 -DE/DX = 0.0 ! ! R6 R(2,4) 1.363 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.414 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0089 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R10 R(5,12) 1.4002 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R12 R(6,16) 1.0778 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0847 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3713 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3934 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9656 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3852 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0829 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6454 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.7654 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6454 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.9823 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6473 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2581 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.0701 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.6717 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 129.6636 -DE/DX = 0.0001 ! ! A11 A(2,4,17) 115.6783 -DE/DX = 0.0 ! ! A12 A(5,4,17) 114.6581 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0306 -DE/DX = 0.0001 ! ! A14 A(4,5,12) 117.1904 -DE/DX = -0.0001 ! ! A15 A(6,5,12) 118.779 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0598 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.8206 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.1196 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7117 -DE/DX = 0.0 ! ! A20 A(6,7,15) 119.3555 -DE/DX = 0.0 ! ! A21 A(8,7,15) 119.9328 -DE/DX = 0.0 ! ! A22 A(7,8,9) 122.89 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.488 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.622 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8771 -DE/DX = 0.0 ! ! A26 A(8,11,12) 119.8891 -DE/DX = 0.0 ! ! A27 A(8,11,14) 119.6156 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.4953 -DE/DX = 0.0 ! ! A29 A(5,12,11) 121.0724 -DE/DX = 0.0 ! ! A30 A(5,12,13) 119.7131 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.2145 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 58.4207 -DE/DX = 0.0 ! ! D2 D(18,1,2,4) -121.5793 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -58.4207 -DE/DX = 0.0 ! ! D6 D(20,1,2,4) 121.5793 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,17) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,17) 180.0 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(2,4,5,12) 180.0 -DE/DX = 0.0 ! ! D13 D(17,4,5,6) 180.0 -DE/DX = 0.0 ! ! D14 D(17,4,5,12) 0.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,16) 0.0 -DE/DX = 0.0 ! ! D17 D(12,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(12,5,6,16) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(6,5,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,15) 180.0 -DE/DX = 0.0 ! ! D25 D(16,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(16,6,7,15) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(15,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(15,7,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(11,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(7,8,11,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,11,14) 180.0 -DE/DX = 0.0 ! ! D35 D(9,8,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,11,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,11,12,5) 0.0 -DE/DX = 0.0 ! ! D38 D(8,11,12,13) -180.0 -DE/DX = 0.0 ! ! D39 D(14,11,12,5) 180.0 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004167 -0.000000 0.000132 2 6 0 -0.001483 -0.000000 1.514306 3 8 0 1.050440 -0.000000 2.150285 4 7 0 -1.235032 0.000000 2.094026 5 6 0 -1.588872 0.000000 3.463023 6 6 0 -0.663713 0.000000 4.509553 7 6 0 -1.104605 0.000000 5.830094 8 6 0 -2.463826 0.000000 6.125185 9 8 0 -2.947232 0.000000 7.408477 10 1 0 -2.213182 0.000000 8.035815 11 6 0 -3.391462 0.000000 5.085382 12 6 0 -2.954831 0.000000 3.770818 13 1 0 -3.686279 0.000000 2.970106 14 1 0 -4.450191 0.000000 5.312769 15 1 0 -0.376272 0.000000 6.633845 16 1 0 0.391881 0.000000 4.291778 17 1 0 -2.017409 0.000000 1.457070 18 1 0 0.536673 -0.880844 -0.349703 19 1 0 -1.002199 -0.000000 -0.437222 20 1 0 0.536673 0.880844 -0.349703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514177 0.000000 3 O 2.394859 1.229232 0.000000 4 N 2.428872 1.362981 2.286164 0.000000 5 C 3.808268 2.513424 2.947753 1.413986 0.000000 6 C 4.557398 3.067580 2.916242 2.482171 1.396834 7 C 5.932909 4.454537 4.264412 3.738343 2.416100 8 C 6.600469 5.227172 5.305648 4.214282 2.802258 9 O 7.971524 6.589285 6.605298 5.583459 4.172739 10 H 8.333783 6.886340 6.729836 6.021763 4.615213 11 C 6.110117 4.923874 5.324030 3.687601 2.425156 12 C 4.787952 3.716733 4.320685 2.401945 1.400207 13 H 4.730612 3.961953 4.807142 2.603100 2.154549 14 H 6.927570 5.849727 6.344938 4.549456 3.407155 15 H 6.644141 5.133239 4.705085 4.620327 3.394777 16 H 4.309882 2.805189 2.240468 2.734403 2.147142 17 H 2.485118 2.016738 3.145193 1.008874 2.051217 18 H 1.091228 2.130735 2.699960 3.144302 4.453169 19 H 1.089654 2.193147 3.302805 2.541934 3.944122 20 H 1.091228 2.130735 2.699960 3.144302 4.453169 6 7 8 9 10 6 C 0.000000 7 C 1.392197 0.000000 8 C 2.418817 1.390885 0.000000 9 O 3.690287 2.426225 1.371321 0.000000 10 H 3.851672 2.468633 1.927000 0.965600 0.000000 11 C 2.787866 2.405060 1.393448 2.365187 3.177011 12 C 2.407270 2.768384 2.405022 3.637667 4.329000 13 H 3.392020 3.852865 3.383624 4.499480 5.275549 14 H 3.870733 3.385347 2.146081 2.578930 3.524087 15 H 2.143651 1.084659 2.148631 2.685123 2.310791 16 H 1.077824 2.146132 3.393589 4.567657 4.561158 17 H 3.339183 4.467275 4.689411 6.023604 6.581657 18 H 5.082242 6.454422 7.190484 8.550020 8.868738 19 H 4.958342 6.268152 6.723209 8.083202 8.559138 20 H 5.082242 6.454422 7.190484 8.550020 8.868738 11 12 13 14 15 11 C 0.000000 12 C 1.385181 0.000000 13 H 2.135722 1.084507 0.000000 14 H 1.082871 2.147956 2.464067 0.000000 15 H 3.389559 3.853036 4.937522 4.282763 0.000000 16 H 3.865682 3.387016 4.286981 4.948543 2.464820 17 H 3.879777 2.496435 2.252644 4.559039 5.430684 18 H 6.763600 5.472219 5.443377 7.596597 7.097838 19 H 6.017287 4.639006 4.337531 6.704554 7.098717 20 H 6.763600 5.472219 5.443377 7.596597 7.097838 16 17 18 19 20 16 H 0.000000 17 H 3.720248 0.000000 18 H 4.726542 3.250177 0.000000 19 H 4.930204 2.149185 1.775295 0.000000 20 H 4.726542 3.250177 1.761687 1.775295 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.364556 -2.153236 0.000000 2 6 0 2.445420 -0.949941 0.000000 3 8 0 2.893289 0.194797 0.000000 4 7 0 1.113747 -1.240395 -0.000000 5 6 0 -0.000000 -0.369233 -0.000000 6 6 0 0.097477 1.024195 0.000000 7 6 0 -1.055873 1.803937 0.000000 8 6 0 -2.314105 1.211136 -0.000000 9 8 0 -3.478532 1.935450 -0.000000 10 1 0 -3.277673 2.879928 0.000000 11 6 0 -2.417641 -0.178461 -0.000000 12 6 0 -1.271308 -0.956052 -0.000000 13 1 0 -1.364617 -2.036538 -0.000000 14 1 0 -3.396205 -0.642165 -0.000000 15 1 0 -0.966887 2.884940 0.000000 16 1 0 1.067706 1.493620 0.000000 17 1 0 0.880387 -2.221909 -0.000000 18 1 0 4.006621 -2.101806 0.880844 19 1 0 2.838608 -3.107555 -0.000000 20 1 0 4.006621 -2.101806 -0.880844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6311406 0.5439815 0.4744949 ********************************************************************** 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 -- -19.16227 -19.10231 -14.36287 -10.28817 -10.24132 Alpha occ. eigenvalues -- -10.22578 -10.18659 -10.18176 -10.18088 -10.18084 Alpha occ. eigenvalues -- -10.17683 -1.07026 -1.05265 -0.95361 -0.86169 Alpha occ. eigenvalues -- -0.77109 -0.76442 -0.72819 -0.64608 -0.64122 Alpha occ. eigenvalues -- -0.58327 -0.55760 -0.55001 -0.49691 -0.47570 Alpha occ. eigenvalues -- -0.46342 -0.45328 -0.43714 -0.43058 -0.42488 Alpha occ. eigenvalues -- -0.42034 -0.40368 -0.39667 -0.39110 -0.35652 Alpha occ. eigenvalues -- -0.35596 -0.30474 -0.27234 -0.27014 -0.22063 Alpha virt. eigenvalues -- -0.02695 -0.02432 -0.00073 0.00604 0.02233 Alpha virt. eigenvalues -- 0.02502 0.02979 0.04131 0.04404 0.05012 Alpha virt. eigenvalues -- 0.05606 0.06352 0.06849 0.07749 0.08221 Alpha virt. eigenvalues -- 0.08955 0.09055 0.09819 0.11402 0.11879 Alpha virt. eigenvalues -- 0.12824 0.13350 0.13504 0.14171 0.14395 Alpha virt. eigenvalues -- 0.15028 0.15445 0.15905 0.15943 0.16842 Alpha virt. eigenvalues -- 0.17707 0.18257 0.19237 0.19561 0.20013 Alpha virt. eigenvalues -- 0.20406 0.20782 0.21575 0.22296 0.22572 Alpha virt. eigenvalues -- 0.23081 0.23155 0.24710 0.24951 0.25243 Alpha virt. eigenvalues -- 0.26159 0.26629 0.26765 0.27035 0.27907 Alpha virt. eigenvalues -- 0.28362 0.28674 0.29672 0.30453 0.31105 Alpha virt. eigenvalues -- 0.32241 0.33452 0.33556 0.35216 0.35731 Alpha virt. eigenvalues -- 0.36882 0.38081 0.40521 0.40994 0.41949 Alpha virt. eigenvalues -- 0.45239 0.46486 0.46876 0.49273 0.49403 Alpha virt. eigenvalues -- 0.50446 0.51854 0.52091 0.52338 0.53248 Alpha virt. eigenvalues -- 0.54288 0.54388 0.55384 0.55424 0.57596 Alpha virt. eigenvalues -- 0.58301 0.58975 0.60575 0.61264 0.61688 Alpha virt. eigenvalues -- 0.62444 0.63522 0.64384 0.65655 0.66256 Alpha virt. eigenvalues -- 0.66417 0.68025 0.68956 0.69441 0.71039 Alpha virt. eigenvalues -- 0.72041 0.73579 0.74628 0.75703 0.77190 Alpha virt. eigenvalues -- 0.77263 0.77423 0.78149 0.79121 0.80319 Alpha virt. eigenvalues -- 0.82373 0.82851 0.83518 0.84103 0.85025 Alpha virt. eigenvalues -- 0.86078 0.86884 0.88504 0.89358 0.90377 Alpha virt. eigenvalues -- 0.93417 0.96188 0.97516 1.00014 1.03265 Alpha virt. eigenvalues -- 1.03565 1.06328 1.06868 1.08860 1.09953 Alpha virt. eigenvalues -- 1.10745 1.12038 1.13092 1.13298 1.14495 Alpha virt. eigenvalues -- 1.14717 1.17546 1.17971 1.18566 1.21732 Alpha virt. eigenvalues -- 1.22709 1.23023 1.28267 1.28281 1.29491 Alpha virt. eigenvalues -- 1.30784 1.31682 1.31796 1.34675 1.35707 Alpha virt. eigenvalues -- 1.36695 1.38647 1.39810 1.41626 1.44911 Alpha virt. eigenvalues -- 1.45025 1.51539 1.51856 1.52482 1.54434 Alpha virt. eigenvalues -- 1.56344 1.58926 1.60365 1.62363 1.63892 Alpha virt. eigenvalues -- 1.67804 1.70288 1.71222 1.72849 1.75374 Alpha virt. eigenvalues -- 1.75692 1.77815 1.78078 1.79334 1.82154 Alpha virt. eigenvalues -- 1.86228 1.90724 1.91595 1.92754 1.95244 Alpha virt. eigenvalues -- 1.96576 1.99793 2.00874 2.02041 2.09982 Alpha virt. eigenvalues -- 2.13353 2.13520 2.17129 2.20358 2.24732 Alpha virt. eigenvalues -- 2.28230 2.29875 2.32217 2.33805 2.34634 Alpha virt. eigenvalues -- 2.35454 2.38095 2.43217 2.49420 2.52808 Alpha virt. eigenvalues -- 2.59473 2.60908 2.62109 2.62606 2.65566 Alpha virt. eigenvalues -- 2.66579 2.69230 2.71120 2.75105 2.77499 Alpha virt. eigenvalues -- 2.78673 2.80527 2.80874 2.81752 2.83981 Alpha virt. eigenvalues -- 2.86079 2.86131 2.86243 2.90145 2.96262 Alpha virt. eigenvalues -- 3.00161 3.05036 3.05719 3.08575 3.10054 Alpha virt. eigenvalues -- 3.10991 3.13127 3.14670 3.17965 3.18473 Alpha virt. eigenvalues -- 3.20216 3.26971 3.27979 3.29438 3.32154 Alpha virt. eigenvalues -- 3.32658 3.34312 3.34863 3.35560 3.37348 Alpha virt. eigenvalues -- 3.40079 3.42625 3.44061 3.46496 3.47128 Alpha virt. eigenvalues -- 3.48152 3.48248 3.50647 3.52666 3.55846 Alpha virt. eigenvalues -- 3.56686 3.58256 3.59461 3.60408 3.62209 Alpha virt. eigenvalues -- 3.66244 3.66502 3.68821 3.72198 3.76335 Alpha virt. eigenvalues -- 3.77457 3.78395 3.83014 3.84454 3.85341 Alpha virt. eigenvalues -- 3.89206 3.92909 3.93474 3.95769 3.99269 Alpha virt. eigenvalues -- 4.06402 4.09138 4.14926 4.20617 4.27061 Alpha virt. eigenvalues -- 4.34402 4.37745 4.53546 4.54308 4.75351 Alpha virt. eigenvalues -- 4.80931 4.97473 5.00120 5.04659 5.07208 Alpha virt. eigenvalues -- 5.07847 5.12494 5.27442 5.32596 5.44009 Alpha virt. eigenvalues -- 5.53045 5.58585 5.73805 5.96171 6.11730 Alpha virt. eigenvalues -- 6.82551 6.83140 6.91184 6.94134 7.02428 Alpha virt. eigenvalues -- 7.05783 7.23925 7.28492 7.29279 7.33692 Alpha virt. eigenvalues -- 23.67746 23.96749 24.00896 24.02438 24.08708 Alpha virt. eigenvalues -- 24.09862 24.15149 24.18798 35.70042 49.98456 Alpha virt. eigenvalues -- 50.04526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569168 -0.021602 -0.014457 -0.069779 -0.088646 0.030797 2 C -0.021602 4.799714 0.402315 0.443149 -0.084694 -0.035353 3 O -0.014457 0.402315 8.303702 0.015751 -0.449132 0.251433 4 N -0.069779 0.443149 0.015751 6.621712 0.009732 -0.081792 5 C -0.088646 -0.084694 -0.449132 0.009732 7.208135 -0.117212 6 C 0.030797 -0.035353 0.251433 -0.081792 -0.117212 7.732621 7 C 0.008984 0.013187 0.136988 0.089894 -0.606106 -1.374690 8 C 0.004230 -0.009652 0.007313 -0.016950 -0.637286 0.231489 9 O -0.000007 0.000263 0.000016 0.000732 -0.006786 0.070958 10 H 0.000006 -0.000004 0.000006 -0.000049 0.005480 -0.023134 11 C 0.004713 0.016265 0.008774 0.100442 0.168308 -0.582359 12 C -0.016220 -0.093590 -0.077796 -0.104523 -0.027816 -0.594241 13 H -0.000463 0.006311 0.000059 0.000717 -0.050689 0.022586 14 H 0.000020 0.000031 -0.000010 -0.000674 0.042208 -0.021721 15 H 0.000253 0.001867 -0.000021 -0.000591 0.039748 -0.020533 16 H -0.000842 0.004538 -0.008783 -0.002188 -0.131565 0.494066 17 H 0.025080 -0.041975 0.007649 0.365114 -0.080549 0.021092 18 H 0.390737 -0.014802 0.000330 -0.000498 -0.006559 -0.000281 19 H 0.427727 -0.082546 0.005714 0.001083 0.030975 0.005057 20 H 0.390737 -0.014802 0.000330 -0.000498 -0.006559 -0.000281 7 8 9 10 11 12 1 C 0.008984 0.004230 -0.000007 0.000006 0.004713 -0.016220 2 C 0.013187 -0.009652 0.000263 -0.000004 0.016265 -0.093590 3 O 0.136988 0.007313 0.000016 0.000006 0.008774 -0.077796 4 N 0.089894 -0.016950 0.000732 -0.000049 0.100442 -0.104523 5 C -0.606106 -0.637286 -0.006786 0.005480 0.168308 -0.027816 6 C -1.374690 0.231489 0.070958 -0.023134 -0.582359 -0.594241 7 C 8.853772 0.099434 -0.116255 -0.058964 0.351755 -1.609913 8 C 0.099434 5.637769 0.435291 -0.013411 -0.236918 0.630941 9 O -0.116255 0.435291 8.158801 0.277228 -0.320632 -0.004513 10 H -0.058964 -0.013411 0.277228 0.411824 0.085523 -0.001340 11 C 0.351755 -0.236918 -0.320632 0.085523 6.224503 -0.306001 12 C -1.609913 0.630941 -0.004513 -0.001340 -0.306001 8.667439 13 H 0.000150 0.007402 -0.000607 0.000035 -0.077949 0.430558 14 H 0.028816 -0.108993 0.003201 -0.000127 0.504688 -0.097380 15 H 0.480549 -0.150152 -0.005404 0.008059 0.006187 -0.014793 16 H -0.034050 0.032584 -0.000552 -0.000089 -0.011985 -0.001231 17 H 0.006475 0.001364 -0.000006 0.000001 0.003413 0.003359 18 H 0.000812 -0.000055 0.000000 0.000000 0.000189 0.002166 19 H -0.000382 -0.000136 0.000000 -0.000000 -0.001992 -0.017053 20 H 0.000812 -0.000055 0.000000 0.000000 0.000189 0.002166 13 14 15 16 17 18 1 C -0.000463 0.000020 0.000253 -0.000842 0.025080 0.390737 2 C 0.006311 0.000031 0.001867 0.004538 -0.041975 -0.014802 3 O 0.000059 -0.000010 -0.000021 -0.008783 0.007649 0.000330 4 N 0.000717 -0.000674 -0.000591 -0.002188 0.365114 -0.000498 5 C -0.050689 0.042208 0.039748 -0.131565 -0.080549 -0.006559 6 C 0.022586 -0.021721 -0.020533 0.494066 0.021092 -0.000281 7 C 0.000150 0.028816 0.480549 -0.034050 0.006475 0.000812 8 C 0.007402 -0.108993 -0.150152 0.032584 0.001364 -0.000055 9 O -0.000607 0.003201 -0.005404 -0.000552 -0.000006 0.000000 10 H 0.000035 -0.000127 0.008059 -0.000089 0.000001 0.000000 11 C -0.077949 0.504688 0.006187 -0.011985 0.003413 0.000189 12 C 0.430558 -0.097380 -0.014793 -0.001231 0.003359 0.002166 13 H 0.547937 -0.005826 0.000082 -0.000370 0.009331 0.000001 14 H -0.005826 0.543691 -0.000327 0.000092 -0.000052 0.000000 15 H 0.000082 -0.000327 0.553384 -0.005257 0.000025 0.000000 16 H -0.000370 0.000092 -0.005257 0.516681 -0.000179 0.000006 17 H 0.009331 -0.000052 0.000025 -0.000179 0.413397 -0.000521 18 H 0.000001 0.000000 0.000000 0.000006 -0.000521 0.527411 19 H 0.000014 -0.000000 -0.000000 0.000031 0.005044 -0.024585 20 H 0.000001 0.000000 0.000000 0.000006 -0.000521 -0.026967 19 20 1 C 0.427727 0.390737 2 C -0.082546 -0.014802 3 O 0.005714 0.000330 4 N 0.001083 -0.000498 5 C 0.030975 -0.006559 6 C 0.005057 -0.000281 7 C -0.000382 0.000812 8 C -0.000136 -0.000055 9 O 0.000000 0.000000 10 H -0.000000 0.000000 11 C -0.001992 0.000189 12 C -0.017053 0.002166 13 H 0.000014 0.000001 14 H -0.000000 0.000000 15 H -0.000000 0.000000 16 H 0.000031 0.000006 17 H 0.005044 -0.000521 18 H -0.024585 -0.026967 19 H 0.537324 -0.024585 20 H -0.024585 0.527411 Mulliken charges: 1 1 C -0.640436 2 C 0.711381 3 O -0.590181 4 N -0.370784 5 C 0.789013 6 C -0.008502 7 C -0.271268 8 C 0.085791 9 O -0.491728 10 H 0.308955 11 C 0.062887 12 C -0.770217 13 H 0.110719 14 H 0.112361 15 H 0.106924 16 H 0.149087 17 H 0.262459 18 H 0.152615 19 H 0.138309 20 H 0.152615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196897 2 C 0.711381 3 O -0.590181 4 N -0.108325 5 C 0.789013 6 C 0.140585 7 C -0.164345 8 C 0.085791 9 O -0.182772 11 C 0.175249 12 C -0.659498 Electronic spatial extent (au): = 2249.2502 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3870 Y= -3.0830 Z= -0.0000 Tot= 3.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.2893 YY= -43.9350 ZZ= -68.2242 XY= -11.6076 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8065 YY= 18.5478 ZZ= -5.7413 XY= -11.6076 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6418 YYY= 19.1017 ZZZ= -0.0000 XYY= -12.0124 XXY= -27.8055 XXZ= 0.0000 XZZ= 7.1417 YZZ= -1.2550 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2240.3423 YYYY= -612.3362 ZZZZ= -81.5556 XXXY= 315.4310 XXXZ= 0.0000 YYYX= 254.8659 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -370.2530 XXZZ= -359.5861 YYZZ= -156.8578 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 126.4083 N-N= 5.712183717469D+02 E-N=-2.346306479801D+03 KE= 5.135897632615D+02 Symmetry A' KE= 4.933447071304D+02 Symmetry A" KE= 2.024505613119D+01 B after Tr= 0.002688 0.000000 -0.000096 Rot= 1.000000 0.000000 0.000107 -0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 N,2,B3,3,A2,1,D1,0 C,4,B4,2,A3,3,D2,0 C,5,B5,4,A4,2,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 O,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 C,8,B10,9,A9,10,D8,0 C,5,B11,4,A10,2,D9,0 H,12,B12,5,A11,4,D10,0 H,11,B13,8,A12,9,D11,0 H,7,B14,6,A13,5,D12,0 H,6,B15,5,A14,4,D13,0 H,4,B16,5,A15,6,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=1.51417659 B2=1.22923181 B3=1.36298076 B4=1.41398562 B5=1.39683356 B6=1.39219741 B7=1.39088523 B8=1.37132052 B9=0.9655996 B10=1.39344844 B11=1.40020733 B12=1.08450722 B13=1.08287133 B14=1.08465881 B15=1.07782397 B16=1.0088738 B17=1.09122816 B18=1.08965409 B19=1.09122816 A1=121.25813648 A2=123.67172017 A3=129.66360882 A4=124.03058325 A5=120.05975839 A6=120.7117331 A7=122.89000385 A8=109.8770521 A9=117.62197502 A10=117.19041804 A11=119.713128 A12=119.61557727 A13=119.35548777 A14=119.8206425 A15=114.65813693 A16=108.64537338 A17=113.76541359 A18=108.64537338 D1=180. D2=0. D3=0. D4=180. D5=0. D6=180. D7=0. D8=180. D9=180. D10=0. D11=0. D12=180. D13=0. D14=180. D15=58.42071485 D16=180. D17=-58.42071485 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 aceetaminophen Cs\\0,1\C,-0.0041674585,-0.000 0000069,0.0001322242\C,-0.0014834427,-0.0000000028,1.5143064334\O,1.05 04398408,-0.000000009,2.150284624\N,-1.235031745,0.0000000082,2.094026 3197\C,-1.5888720196,0.0000000146,3.4630231814\C,-0.6637127577,0.00000 00105,4.5095528393\C,-1.1046045421,0.0000000175,5.8300936634\C,-2.4638 259794,0.0000000286,6.1251848449\O,-2.947232059,0.0000000358,7.4084769 145\H,-2.2131819719,0.000000032,8.0358149839\C,-3.391462317,0.00000003 27,5.0853822809\C,-2.9548306158,0.0000000258,3.7708180353\H,-3.6862791 473,0.0000000291,2.9701064992\H,-4.4501907047,0.0000000414,5.312768563 9\H,-0.3762723845,0.0000000142,6.6338454978\H,0.3918812898,0.000000001 9,4.2917783638\H,-2.0174086318,0.0000000123,1.4570704761\H,0.536673017 1,-0.8808436843,-0.3497033072\H,-1.0021990744,-0.0000000006,-0.4372222 324\H,0.5366730304,0.8808436603,-0.349703312\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-515.6647097\RMSD=2.250e-09\RMSF=1.684e-05\Dipole=-1.17 10311,0.,-0.6305855\Quadrupole=-9.2259147,-4.2685489,13.4944636,0.,9.0 152934,0.\PG=CS [SG(C8H7N1O2),X(H2)]\\@ The archive entry for this job was punched. TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 26 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 26 minutes 59.3 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 13:54:23 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-1704971/33045/Gau-1409436.chk" ------------------------- C8H9O2N aceetaminophen Cs ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0041674585,-0.0000000069,0.0001322242 C,0,-0.0014834427,-0.0000000028,1.5143064334 O,0,1.0504398408,-0.000000009,2.150284624 N,0,-1.235031745,0.0000000082,2.0940263197 C,0,-1.5888720196,0.0000000146,3.4630231814 C,0,-0.6637127577,0.0000000105,4.5095528393 C,0,-1.1046045421,0.0000000175,5.8300936634 C,0,-2.4638259794,0.0000000286,6.1251848449 O,0,-2.947232059,0.0000000358,7.4084769145 H,0,-2.2131819719,0.000000032,8.0358149839 C,0,-3.391462317,0.0000000327,5.0853822809 C,0,-2.9548306158,0.0000000258,3.7708180353 H,0,-3.6862791473,0.0000000291,2.9701064992 H,0,-4.4501907047,0.0000000414,5.3127685639 H,0,-0.3762723845,0.0000000142,6.6338454978 H,0,0.3918812898,0.0000000019,4.2917783638 H,0,-2.0174086318,0.0000000123,1.4570704761 H,0,0.5366730171,-0.8808436843,-0.3497033072 H,0,-1.0021990744,-0.0000000006,-0.4372222324 H,0,0.5366730304,0.8808436603,-0.349703312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2292 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.363 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.414 calculate D2E/DX2 analytically ! ! R8 R(4,17) 1.0089 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3922 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.0778 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0847 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3713 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.3934 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9656 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3852 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0829 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.6454 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.6454 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.9823 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.6473 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.9823 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2581 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.0701 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 123.6717 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 129.6636 calculate D2E/DX2 analytically ! ! A11 A(2,4,17) 115.6783 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 114.6581 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.0306 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1904 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 118.779 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0598 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 119.8206 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 120.1196 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.7117 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 119.3555 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 119.9328 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 122.89 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 119.488 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 117.622 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 109.8771 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 119.8891 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 119.6156 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.4953 calculate D2E/DX2 analytically ! ! A29 A(5,12,11) 121.0724 calculate D2E/DX2 analytically ! ! A30 A(5,12,13) 119.7131 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 119.2145 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 58.4207 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,4) -121.5793 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -58.4207 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,4) 121.5793 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,17) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,17) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D13 D(17,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(12,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(12,5,6,16) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,12,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,12,13) 0.0 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,15) 180.0 calculate D2E/DX2 analytically ! ! D25 D(16,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D26 D(16,6,7,15) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(15,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(15,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(7,8,11,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,11,14) 180.0 calculate D2E/DX2 analytically ! ! D35 D(9,8,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,11,12,5) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,5) 180.0 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,13) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004167 -0.000000 0.000132 2 6 0 -0.001483 -0.000000 1.514306 3 8 0 1.050440 -0.000000 2.150285 4 7 0 -1.235032 0.000000 2.094026 5 6 0 -1.588872 0.000000 3.463023 6 6 0 -0.663713 0.000000 4.509553 7 6 0 -1.104605 0.000000 5.830094 8 6 0 -2.463826 0.000000 6.125185 9 8 0 -2.947232 0.000000 7.408477 10 1 0 -2.213182 0.000000 8.035815 11 6 0 -3.391462 0.000000 5.085382 12 6 0 -2.954831 0.000000 3.770818 13 1 0 -3.686279 0.000000 2.970106 14 1 0 -4.450191 0.000000 5.312769 15 1 0 -0.376272 0.000000 6.633845 16 1 0 0.391881 0.000000 4.291778 17 1 0 -2.017409 0.000000 1.457070 18 1 0 0.536673 -0.880844 -0.349703 19 1 0 -1.002199 -0.000000 -0.437222 20 1 0 0.536673 0.880844 -0.349703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514177 0.000000 3 O 2.394859 1.229232 0.000000 4 N 2.428872 1.362981 2.286164 0.000000 5 C 3.808268 2.513424 2.947753 1.413986 0.000000 6 C 4.557398 3.067580 2.916242 2.482171 1.396834 7 C 5.932909 4.454537 4.264412 3.738343 2.416100 8 C 6.600469 5.227172 5.305648 4.214282 2.802258 9 O 7.971524 6.589285 6.605298 5.583459 4.172739 10 H 8.333783 6.886340 6.729836 6.021763 4.615213 11 C 6.110117 4.923874 5.324030 3.687601 2.425156 12 C 4.787952 3.716733 4.320685 2.401945 1.400207 13 H 4.730612 3.961953 4.807142 2.603100 2.154549 14 H 6.927570 5.849727 6.344938 4.549456 3.407155 15 H 6.644141 5.133239 4.705085 4.620327 3.394777 16 H 4.309882 2.805189 2.240468 2.734403 2.147142 17 H 2.485118 2.016738 3.145193 1.008874 2.051217 18 H 1.091228 2.130735 2.699960 3.144302 4.453169 19 H 1.089654 2.193147 3.302805 2.541934 3.944122 20 H 1.091228 2.130735 2.699960 3.144302 4.453169 6 7 8 9 10 6 C 0.000000 7 C 1.392197 0.000000 8 C 2.418817 1.390885 0.000000 9 O 3.690287 2.426225 1.371321 0.000000 10 H 3.851672 2.468633 1.927000 0.965600 0.000000 11 C 2.787866 2.405060 1.393448 2.365187 3.177011 12 C 2.407270 2.768384 2.405022 3.637667 4.329000 13 H 3.392020 3.852865 3.383624 4.499480 5.275549 14 H 3.870733 3.385347 2.146081 2.578930 3.524087 15 H 2.143651 1.084659 2.148631 2.685123 2.310791 16 H 1.077824 2.146132 3.393589 4.567657 4.561158 17 H 3.339183 4.467275 4.689411 6.023604 6.581657 18 H 5.082242 6.454422 7.190484 8.550020 8.868738 19 H 4.958342 6.268152 6.723209 8.083202 8.559138 20 H 5.082242 6.454422 7.190484 8.550020 8.868738 11 12 13 14 15 11 C 0.000000 12 C 1.385181 0.000000 13 H 2.135722 1.084507 0.000000 14 H 1.082871 2.147956 2.464067 0.000000 15 H 3.389559 3.853036 4.937522 4.282763 0.000000 16 H 3.865682 3.387016 4.286981 4.948543 2.464820 17 H 3.879777 2.496435 2.252644 4.559039 5.430684 18 H 6.763600 5.472219 5.443377 7.596597 7.097838 19 H 6.017287 4.639006 4.337531 6.704554 7.098717 20 H 6.763600 5.472219 5.443377 7.596597 7.097838 16 17 18 19 20 16 H 0.000000 17 H 3.720248 0.000000 18 H 4.726542 3.250177 0.000000 19 H 4.930204 2.149185 1.775295 0.000000 20 H 4.726542 3.250177 1.761687 1.775295 0.000000 Stoichiometry C8H9NO2 Framework group CS[SG(C8H7NO2),X(H2)] Deg. of freedom 36 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 3.364556 -2.153236 0.000000 2 6 0 2.445420 -0.949941 0.000000 3 8 0 2.893289 0.194797 0.000000 4 7 0 1.113747 -1.240395 0.000000 5 6 0 -0.000000 -0.369233 -0.000000 6 6 0 0.097477 1.024195 0.000000 7 6 0 -1.055873 1.803937 0.000000 8 6 0 -2.314105 1.211136 -0.000000 9 8 0 -3.478532 1.935450 -0.000000 10 1 0 -3.277673 2.879928 -0.000000 11 6 0 -2.417641 -0.178461 -0.000000 12 6 0 -1.271308 -0.956052 -0.000000 13 1 0 -1.364617 -2.036538 -0.000000 14 1 0 -3.396205 -0.642165 -0.000000 15 1 0 -0.966887 2.884940 0.000000 16 1 0 1.067706 1.493620 0.000000 17 1 0 0.880387 -2.221909 -0.000000 18 1 0 4.006621 -2.101806 0.880844 19 1 0 2.838608 -3.107555 0.000000 20 1 0 4.006621 -2.101806 -0.880844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6311406 0.5439815 0.4744949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 272 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 250 symmetry adapted basis functions of A' symmetry. There are 101 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 571.2183717469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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 3.364556 -2.153236 0.000000 2 C 2 1.9255 1.100 2.445420 -0.949941 0.000000 3 O 3 1.7500 1.100 2.893289 0.194797 0.000000 4 N 4 1.8300 1.100 1.113747 -1.240395 0.000000 5 C 5 1.9255 1.100 -0.000000 -0.369233 -0.000000 6 C 6 1.9255 1.100 0.097477 1.024195 0.000000 7 C 7 1.9255 1.100 -1.055873 1.803937 0.000000 8 C 8 1.9255 1.100 -2.314105 1.211136 -0.000000 9 O 9 1.7500 1.100 -3.478532 1.935450 -0.000000 10 H 10 1.4430 1.100 -3.277673 2.879928 -0.000000 11 C 11 1.9255 1.100 -2.417641 -0.178461 -0.000000 12 C 12 1.9255 1.100 -1.271308 -0.956052 -0.000000 13 H 13 1.4430 1.100 -1.364617 -2.036538 -0.000000 14 H 14 1.4430 1.100 -3.396205 -0.642165 -0.000000 15 H 15 1.4430 1.100 -0.966887 2.884940 0.000000 16 H 16 1.4430 1.100 1.067706 1.493620 0.000000 17 H 17 1.4430 1.100 0.880387 -2.221909 -0.000000 18 H 18 1.4430 1.100 4.006621 -2.101806 0.880844 19 H 19 1.4430 1.100 2.838608 -3.107555 -0.000000 20 H 20 1.4430 1.100 4.006621 -2.101806 -0.880844 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 250 101 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 250 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33045/Gau-1409436.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= 8568300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1151 133. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1214 33. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664709689 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 0.21734804D+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 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.07D-14 1.67D-09 XBig12= 1.89D+02 9.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.07D-14 1.67D-09 XBig12= 3.45D+01 1.13D+00. 60 vectors produced by pass 2 Test12= 2.07D-14 1.67D-09 XBig12= 3.44D-01 7.35D-02. 60 vectors produced by pass 3 Test12= 2.07D-14 1.67D-09 XBig12= 1.23D-03 5.15D-03. 60 vectors produced by pass 4 Test12= 2.07D-14 1.67D-09 XBig12= 3.14D-06 2.30D-04. 53 vectors produced by pass 5 Test12= 2.07D-14 1.67D-09 XBig12= 6.80D-09 7.77D-06. 23 vectors produced by pass 6 Test12= 2.07D-14 1.67D-09 XBig12= 8.54D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 2.07D-14 1.67D-09 XBig12= 1.08D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 379 with 60 vectors. Isotropic polarizability for W= 0.000000 154.15 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 -- -19.16227 -19.10231 -14.36287 -10.28817 -10.24132 Alpha occ. eigenvalues -- -10.22578 -10.18659 -10.18176 -10.18088 -10.18084 Alpha occ. eigenvalues -- -10.17683 -1.07026 -1.05265 -0.95361 -0.86169 Alpha occ. eigenvalues -- -0.77109 -0.76442 -0.72819 -0.64608 -0.64122 Alpha occ. eigenvalues -- -0.58327 -0.55760 -0.55001 -0.49691 -0.47570 Alpha occ. eigenvalues -- -0.46342 -0.45328 -0.43714 -0.43058 -0.42488 Alpha occ. eigenvalues -- -0.42034 -0.40368 -0.39667 -0.39110 -0.35652 Alpha occ. eigenvalues -- -0.35596 -0.30474 -0.27234 -0.27014 -0.22063 Alpha virt. eigenvalues -- -0.02695 -0.02432 -0.00073 0.00604 0.02233 Alpha virt. eigenvalues -- 0.02502 0.02979 0.04131 0.04404 0.05012 Alpha virt. eigenvalues -- 0.05606 0.06352 0.06849 0.07749 0.08221 Alpha virt. eigenvalues -- 0.08955 0.09055 0.09819 0.11402 0.11879 Alpha virt. eigenvalues -- 0.12824 0.13350 0.13504 0.14171 0.14395 Alpha virt. eigenvalues -- 0.15028 0.15445 0.15905 0.15943 0.16842 Alpha virt. eigenvalues -- 0.17707 0.18257 0.19237 0.19561 0.20013 Alpha virt. eigenvalues -- 0.20406 0.20782 0.21575 0.22296 0.22572 Alpha virt. eigenvalues -- 0.23081 0.23155 0.24710 0.24951 0.25243 Alpha virt. eigenvalues -- 0.26159 0.26629 0.26765 0.27035 0.27907 Alpha virt. eigenvalues -- 0.28362 0.28674 0.29672 0.30453 0.31105 Alpha virt. eigenvalues -- 0.32241 0.33452 0.33556 0.35216 0.35731 Alpha virt. eigenvalues -- 0.36882 0.38081 0.40521 0.40994 0.41949 Alpha virt. eigenvalues -- 0.45239 0.46486 0.46876 0.49273 0.49403 Alpha virt. eigenvalues -- 0.50446 0.51854 0.52091 0.52338 0.53248 Alpha virt. eigenvalues -- 0.54288 0.54388 0.55384 0.55424 0.57596 Alpha virt. eigenvalues -- 0.58301 0.58975 0.60575 0.61264 0.61688 Alpha virt. eigenvalues -- 0.62444 0.63522 0.64384 0.65655 0.66256 Alpha virt. eigenvalues -- 0.66417 0.68025 0.68956 0.69441 0.71039 Alpha virt. eigenvalues -- 0.72041 0.73579 0.74628 0.75703 0.77190 Alpha virt. eigenvalues -- 0.77263 0.77423 0.78149 0.79121 0.80319 Alpha virt. eigenvalues -- 0.82373 0.82851 0.83518 0.84103 0.85025 Alpha virt. eigenvalues -- 0.86078 0.86884 0.88504 0.89358 0.90377 Alpha virt. eigenvalues -- 0.93417 0.96188 0.97516 1.00014 1.03265 Alpha virt. eigenvalues -- 1.03565 1.06328 1.06868 1.08860 1.09953 Alpha virt. eigenvalues -- 1.10745 1.12038 1.13092 1.13298 1.14495 Alpha virt. eigenvalues -- 1.14717 1.17546 1.17971 1.18566 1.21732 Alpha virt. eigenvalues -- 1.22709 1.23023 1.28267 1.28281 1.29491 Alpha virt. eigenvalues -- 1.30784 1.31682 1.31796 1.34675 1.35707 Alpha virt. eigenvalues -- 1.36695 1.38647 1.39810 1.41626 1.44911 Alpha virt. eigenvalues -- 1.45025 1.51539 1.51856 1.52482 1.54434 Alpha virt. eigenvalues -- 1.56344 1.58926 1.60365 1.62363 1.63892 Alpha virt. eigenvalues -- 1.67804 1.70288 1.71222 1.72849 1.75374 Alpha virt. eigenvalues -- 1.75692 1.77815 1.78078 1.79334 1.82154 Alpha virt. eigenvalues -- 1.86228 1.90724 1.91595 1.92754 1.95244 Alpha virt. eigenvalues -- 1.96576 1.99793 2.00874 2.02041 2.09982 Alpha virt. eigenvalues -- 2.13353 2.13520 2.17129 2.20358 2.24732 Alpha virt. eigenvalues -- 2.28230 2.29875 2.32217 2.33805 2.34634 Alpha virt. eigenvalues -- 2.35454 2.38095 2.43217 2.49420 2.52808 Alpha virt. eigenvalues -- 2.59473 2.60908 2.62109 2.62606 2.65566 Alpha virt. eigenvalues -- 2.66579 2.69230 2.71120 2.75105 2.77499 Alpha virt. eigenvalues -- 2.78673 2.80527 2.80874 2.81752 2.83981 Alpha virt. eigenvalues -- 2.86079 2.86131 2.86243 2.90145 2.96262 Alpha virt. eigenvalues -- 3.00161 3.05036 3.05719 3.08575 3.10054 Alpha virt. eigenvalues -- 3.10991 3.13127 3.14670 3.17965 3.18473 Alpha virt. eigenvalues -- 3.20216 3.26971 3.27979 3.29438 3.32154 Alpha virt. eigenvalues -- 3.32658 3.34312 3.34863 3.35560 3.37348 Alpha virt. eigenvalues -- 3.40079 3.42625 3.44061 3.46496 3.47128 Alpha virt. eigenvalues -- 3.48152 3.48248 3.50647 3.52666 3.55846 Alpha virt. eigenvalues -- 3.56686 3.58256 3.59461 3.60408 3.62209 Alpha virt. eigenvalues -- 3.66244 3.66502 3.68821 3.72198 3.76335 Alpha virt. eigenvalues -- 3.77457 3.78395 3.83014 3.84454 3.85341 Alpha virt. eigenvalues -- 3.89206 3.92909 3.93474 3.95769 3.99269 Alpha virt. eigenvalues -- 4.06402 4.09138 4.14926 4.20617 4.27061 Alpha virt. eigenvalues -- 4.34402 4.37745 4.53546 4.54308 4.75351 Alpha virt. eigenvalues -- 4.80931 4.97473 5.00120 5.04659 5.07208 Alpha virt. eigenvalues -- 5.07847 5.12494 5.27442 5.32596 5.44009 Alpha virt. eigenvalues -- 5.53045 5.58585 5.73805 5.96171 6.11730 Alpha virt. eigenvalues -- 6.82551 6.83140 6.91184 6.94134 7.02428 Alpha virt. eigenvalues -- 7.05783 7.23925 7.28492 7.29279 7.33692 Alpha virt. eigenvalues -- 23.67746 23.96749 24.00896 24.02438 24.08708 Alpha virt. eigenvalues -- 24.09862 24.15149 24.18798 35.70042 49.98456 Alpha virt. eigenvalues -- 50.04526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569168 -0.021602 -0.014457 -0.069779 -0.088646 0.030797 2 C -0.021602 4.799714 0.402315 0.443149 -0.084694 -0.035353 3 O -0.014457 0.402315 8.303702 0.015751 -0.449132 0.251433 4 N -0.069779 0.443149 0.015751 6.621712 0.009732 -0.081792 5 C -0.088646 -0.084694 -0.449132 0.009732 7.208135 -0.117212 6 C 0.030797 -0.035353 0.251433 -0.081792 -0.117212 7.732621 7 C 0.008984 0.013187 0.136988 0.089894 -0.606106 -1.374691 8 C 0.004230 -0.009652 0.007313 -0.016950 -0.637286 0.231489 9 O -0.000007 0.000263 0.000016 0.000732 -0.006786 0.070958 10 H 0.000006 -0.000004 0.000006 -0.000049 0.005480 -0.023134 11 C 0.004713 0.016265 0.008774 0.100442 0.168308 -0.582359 12 C -0.016220 -0.093590 -0.077796 -0.104523 -0.027816 -0.594241 13 H -0.000463 0.006311 0.000059 0.000717 -0.050689 0.022586 14 H 0.000020 0.000031 -0.000010 -0.000674 0.042208 -0.021721 15 H 0.000253 0.001867 -0.000021 -0.000591 0.039748 -0.020533 16 H -0.000842 0.004538 -0.008783 -0.002188 -0.131565 0.494067 17 H 0.025080 -0.041975 0.007649 0.365114 -0.080549 0.021092 18 H 0.390737 -0.014802 0.000330 -0.000498 -0.006559 -0.000281 19 H 0.427727 -0.082546 0.005714 0.001083 0.030975 0.005057 20 H 0.390737 -0.014802 0.000330 -0.000498 -0.006559 -0.000281 7 8 9 10 11 12 1 C 0.008984 0.004230 -0.000007 0.000006 0.004713 -0.016220 2 C 0.013187 -0.009652 0.000263 -0.000004 0.016265 -0.093590 3 O 0.136988 0.007313 0.000016 0.000006 0.008774 -0.077796 4 N 0.089894 -0.016950 0.000732 -0.000049 0.100442 -0.104523 5 C -0.606106 -0.637286 -0.006786 0.005480 0.168308 -0.027816 6 C -1.374691 0.231489 0.070958 -0.023134 -0.582359 -0.594241 7 C 8.853772 0.099434 -0.116255 -0.058964 0.351755 -1.609913 8 C 0.099434 5.637769 0.435291 -0.013411 -0.236918 0.630941 9 O -0.116255 0.435291 8.158801 0.277228 -0.320632 -0.004513 10 H -0.058964 -0.013411 0.277228 0.411824 0.085523 -0.001340 11 C 0.351755 -0.236918 -0.320632 0.085523 6.224503 -0.306001 12 C -1.609913 0.630941 -0.004513 -0.001340 -0.306001 8.667439 13 H 0.000150 0.007402 -0.000607 0.000035 -0.077949 0.430558 14 H 0.028816 -0.108993 0.003201 -0.000127 0.504688 -0.097379 15 H 0.480549 -0.150152 -0.005404 0.008059 0.006187 -0.014793 16 H -0.034050 0.032584 -0.000552 -0.000089 -0.011985 -0.001231 17 H 0.006475 0.001364 -0.000006 0.000001 0.003413 0.003359 18 H 0.000812 -0.000055 0.000000 0.000000 0.000189 0.002166 19 H -0.000382 -0.000136 0.000000 -0.000000 -0.001992 -0.017053 20 H 0.000812 -0.000055 0.000000 0.000000 0.000189 0.002166 13 14 15 16 17 18 1 C -0.000463 0.000020 0.000253 -0.000842 0.025080 0.390737 2 C 0.006311 0.000031 0.001867 0.004538 -0.041975 -0.014802 3 O 0.000059 -0.000010 -0.000021 -0.008783 0.007649 0.000330 4 N 0.000717 -0.000674 -0.000591 -0.002188 0.365114 -0.000498 5 C -0.050689 0.042208 0.039748 -0.131565 -0.080549 -0.006559 6 C 0.022586 -0.021721 -0.020533 0.494067 0.021092 -0.000281 7 C 0.000150 0.028816 0.480549 -0.034050 0.006475 0.000812 8 C 0.007402 -0.108993 -0.150152 0.032584 0.001364 -0.000055 9 O -0.000607 0.003201 -0.005404 -0.000552 -0.000006 0.000000 10 H 0.000035 -0.000127 0.008059 -0.000089 0.000001 0.000000 11 C -0.077949 0.504688 0.006187 -0.011985 0.003413 0.000189 12 C 0.430558 -0.097379 -0.014793 -0.001231 0.003359 0.002166 13 H 0.547937 -0.005826 0.000082 -0.000370 0.009331 0.000001 14 H -0.005826 0.543691 -0.000327 0.000092 -0.000052 0.000000 15 H 0.000082 -0.000327 0.553384 -0.005257 0.000025 0.000000 16 H -0.000370 0.000092 -0.005257 0.516681 -0.000179 0.000006 17 H 0.009331 -0.000052 0.000025 -0.000179 0.413397 -0.000521 18 H 0.000001 0.000000 0.000000 0.000006 -0.000521 0.527411 19 H 0.000014 -0.000000 -0.000000 0.000031 0.005044 -0.024585 20 H 0.000001 0.000000 0.000000 0.000006 -0.000521 -0.026967 19 20 1 C 0.427727 0.390737 2 C -0.082546 -0.014802 3 O 0.005714 0.000330 4 N 0.001083 -0.000498 5 C 0.030975 -0.006559 6 C 0.005057 -0.000281 7 C -0.000382 0.000812 8 C -0.000136 -0.000055 9 O 0.000000 0.000000 10 H -0.000000 0.000000 11 C -0.001992 0.000189 12 C -0.017053 0.002166 13 H 0.000014 0.000001 14 H -0.000000 0.000000 15 H -0.000000 0.000000 16 H 0.000031 0.000006 17 H 0.005044 -0.000521 18 H -0.024585 -0.026967 19 H 0.537324 -0.024585 20 H -0.024585 0.527411 Mulliken charges: 1 1 C -0.640436 2 C 0.711381 3 O -0.590181 4 N -0.370784 5 C 0.789013 6 C -0.008502 7 C -0.271268 8 C 0.085790 9 O -0.491728 10 H 0.308955 11 C 0.062887 12 C -0.770217 13 H 0.110719 14 H 0.112361 15 H 0.106924 16 H 0.149087 17 H 0.262459 18 H 0.152615 19 H 0.138309 20 H 0.152615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196897 2 C 0.711381 3 O -0.590181 4 N -0.108325 5 C 0.789013 6 C 0.140585 7 C -0.164345 8 C 0.085790 9 O -0.182772 11 C 0.175249 12 C -0.659498 APT charges: 1 1 C -0.087983 2 C 1.540482 3 O -1.063033 4 N -1.092357 5 C 0.423982 6 C -0.060247 7 C -0.176129 8 C 0.765831 9 O -1.019747 10 H 0.355482 11 C -0.134084 12 C -0.023901 13 H 0.055886 14 H 0.066009 15 H 0.047600 16 H 0.138609 17 H 0.236588 18 H 0.014296 19 H -0.001581 20 H 0.014296 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060971 2 C 1.540482 3 O -1.063033 4 N -0.855769 5 C 0.423982 6 C 0.078362 7 C -0.128529 8 C 0.765831 9 O -0.664265 11 C -0.068075 12 C 0.031984 Electronic spatial extent (au): = 2249.2503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3870 Y= -3.0830 Z= -0.0000 Tot= 3.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.2894 YY= -43.9350 ZZ= -68.2242 XY= -11.6076 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8065 YY= 18.5478 ZZ= -5.7413 XY= -11.6076 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6418 YYY= 19.1017 ZZZ= -0.0000 XYY= -12.0124 XXY= -27.8055 XXZ= -0.0000 XZZ= 7.1417 YZZ= -1.2550 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2240.3423 YYYY= -612.3362 ZZZZ= -81.5556 XXXY= 315.4310 XXXZ= -0.0000 YYYX= 254.8659 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -370.2530 XXZZ= -359.5861 YYZZ= -156.8578 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 126.4083 N-N= 5.712183717469D+02 E-N=-2.346306479871D+03 KE= 5.135897633369D+02 Symmetry A' KE= 4.933447071566D+02 Symmetry A" KE= 2.024505618024D+01 Exact polarizability: 208.821 -20.427 165.341 0.000 -0.000 88.283 Approx polarizability: 227.156 -10.680 194.951 -0.000 0.000 101.666 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 --- -14.5777 -10.4341 0.0001 0.0009 0.0011 8.0533 Low frequencies --- 27.8519 59.2478 82.2931 Diagonal vibrational polarizability: 51.3891188 13.0943491 678.9726849 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 -- 27.3256 59.2322 82.2761 Red. masses -- 4.9339 1.6003 1.8191 Frc consts -- 0.0022 0.0033 0.0073 IR Inten -- 16.0086 5.0739 0.9279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.15 -0.00 0.00 0.14 2 6 0.00 0.00 0.05 -0.00 -0.00 -0.02 0.00 0.00 0.03 3 8 0.00 -0.00 0.34 0.00 -0.00 -0.08 0.00 0.00 -0.01 4 7 0.00 0.00 -0.18 -0.00 0.00 -0.06 0.00 -0.00 -0.06 5 6 0.00 0.00 -0.10 0.00 0.00 -0.05 -0.00 -0.00 -0.09 6 6 -0.00 0.00 -0.25 0.00 0.00 -0.03 -0.00 -0.00 -0.08 7 6 -0.00 0.00 -0.19 -0.00 0.00 0.01 -0.00 -0.00 -0.02 8 6 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 0.00 0.02 9 8 -0.00 -0.00 0.09 -0.00 -0.00 0.08 0.00 0.00 0.13 10 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.10 0.00 0.00 0.15 11 6 0.00 -0.00 0.16 0.00 -0.00 -0.01 -0.00 0.00 -0.04 12 6 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.09 13 1 0.00 0.00 0.22 0.00 0.00 -0.07 -0.00 -0.00 -0.12 14 1 0.00 -0.00 0.31 0.00 -0.00 0.00 0.00 -0.00 -0.02 15 1 -0.00 0.00 -0.31 -0.00 0.00 0.02 0.00 -0.00 0.01 16 1 -0.00 0.00 -0.40 0.00 0.00 -0.05 -0.00 -0.00 -0.09 17 1 -0.00 0.00 -0.35 -0.00 0.00 -0.01 0.00 -0.00 -0.01 18 1 -0.10 -0.17 0.01 -0.42 -0.18 0.47 0.31 0.33 -0.11 19 1 -0.00 -0.00 -0.31 -0.00 -0.00 -0.27 -0.00 0.00 0.67 20 1 0.10 0.17 0.01 0.42 0.18 0.47 -0.31 -0.33 -0.11 4 5 6 A' A" A' Frequencies -- 151.7240 183.6572 312.6775 Red. masses -- 4.9976 5.1062 7.8027 Frc consts -- 0.0678 0.1015 0.4495 IR Inten -- 15.9080 0.0221 0.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.21 0.00 -0.00 -0.00 -0.13 0.21 0.01 0.00 2 6 0.07 -0.03 -0.00 0.00 -0.00 0.09 0.19 0.03 -0.00 3 8 0.25 -0.10 -0.00 0.00 -0.00 0.01 0.38 -0.05 -0.00 4 7 0.04 0.14 -0.00 0.00 0.00 0.35 0.11 0.04 -0.00 5 6 0.06 0.17 0.00 0.00 0.00 0.05 -0.11 -0.13 -0.00 6 6 -0.03 0.17 0.00 -0.00 0.00 -0.12 -0.17 -0.14 -0.00 7 6 -0.11 0.08 0.00 -0.00 0.00 -0.21 -0.13 -0.09 0.00 8 6 -0.07 -0.02 0.00 -0.00 -0.00 -0.08 -0.19 0.03 -0.00 9 8 -0.15 -0.15 -0.00 -0.00 -0.00 0.25 -0.06 0.27 0.00 10 1 -0.26 -0.12 -0.00 -0.00 -0.00 0.31 0.16 0.22 -0.00 11 6 0.04 -0.02 0.00 0.00 -0.00 -0.19 -0.20 0.02 -0.00 12 6 0.10 0.08 0.00 0.00 0.00 -0.12 -0.18 -0.05 -0.00 13 1 0.19 0.07 0.00 0.00 0.00 -0.13 -0.29 -0.05 -0.00 14 1 0.08 -0.10 0.00 0.00 -0.00 -0.23 -0.20 0.00 -0.00 15 1 -0.20 0.09 0.00 -0.00 0.00 -0.26 -0.05 -0.10 0.00 16 1 -0.06 0.25 0.00 -0.00 0.00 -0.11 -0.16 -0.14 0.00 17 1 -0.05 0.17 -0.00 -0.00 0.00 0.39 0.23 0.01 0.00 18 1 -0.14 -0.34 0.00 -0.03 -0.23 -0.09 0.21 0.05 -0.00 19 1 -0.33 -0.11 0.00 -0.00 -0.00 -0.39 0.26 -0.03 -0.00 20 1 -0.14 -0.34 -0.00 0.03 0.23 -0.09 0.21 0.05 0.00 7 8 9 A" A' A" Frequencies -- 323.4329 329.5240 375.6630 Red. masses -- 1.0994 4.0788 5.6616 Frc consts -- 0.0678 0.2609 0.4707 IR Inten -- 158.9400 1.5792 0.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.29 0.00 -0.00 0.00 0.00 0.04 2 6 0.00 -0.00 -0.00 0.02 -0.18 0.00 0.00 -0.00 -0.11 3 8 0.00 -0.00 -0.00 -0.10 -0.15 0.00 -0.00 -0.00 0.01 4 7 0.00 -0.00 -0.00 -0.00 -0.13 -0.00 -0.00 -0.00 -0.21 5 6 0.00 0.00 0.00 0.06 0.05 -0.00 0.00 -0.00 0.27 6 6 -0.00 0.00 0.01 -0.01 0.08 -0.00 -0.00 -0.00 0.21 7 6 -0.00 0.00 -0.03 -0.05 0.09 0.00 -0.00 0.00 -0.19 8 6 -0.00 0.00 0.01 -0.06 0.10 -0.00 -0.00 0.00 -0.25 9 8 -0.00 0.00 -0.07 -0.16 -0.04 0.00 -0.00 0.00 0.17 10 1 -0.00 0.00 0.99 -0.31 -0.01 -0.00 -0.00 0.00 0.16 11 6 -0.00 0.00 0.02 0.02 0.10 -0.00 0.00 0.00 -0.22 12 6 -0.00 0.00 -0.00 0.03 0.11 -0.00 0.00 0.00 0.23 13 1 -0.00 0.00 0.01 -0.01 0.12 -0.00 0.00 0.00 0.34 14 1 -0.00 0.00 0.07 0.04 0.06 -0.00 0.00 -0.00 -0.28 15 1 -0.00 0.00 -0.09 -0.02 0.09 0.00 0.00 0.00 -0.24 16 1 -0.00 0.00 0.01 -0.04 0.14 0.00 -0.00 0.00 0.25 17 1 -0.00 -0.00 -0.01 -0.12 -0.10 0.00 -0.00 -0.00 -0.38 18 1 -0.00 0.00 0.00 0.28 0.21 -0.00 -0.06 0.16 0.08 19 1 0.00 -0.00 0.01 0.56 -0.15 0.00 0.00 0.00 0.19 20 1 0.00 -0.00 0.00 0.28 0.21 0.00 0.06 -0.16 0.08 10 11 12 A" A' A' Frequencies -- 421.2125 432.4567 509.2862 Red. masses -- 3.0081 3.9657 4.3792 Frc consts -- 0.3144 0.4370 0.6692 IR Inten -- 2.2274 14.0042 40.9318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.04 -0.00 -0.04 -0.16 0.00 2 6 -0.00 0.00 -0.01 -0.01 -0.06 0.00 0.14 0.05 0.00 3 8 0.00 -0.00 0.01 -0.11 -0.03 -0.00 -0.16 0.17 -0.00 4 7 -0.00 0.00 -0.01 0.00 0.01 0.00 0.17 -0.10 0.00 5 6 -0.00 0.00 0.01 0.09 0.12 -0.00 0.14 -0.11 -0.00 6 6 0.00 0.00 0.22 -0.02 0.13 0.00 -0.01 -0.09 0.00 7 6 -0.00 0.00 -0.22 -0.15 -0.11 0.00 -0.03 -0.05 -0.00 8 6 0.00 -0.00 -0.00 -0.11 -0.15 -0.00 -0.10 0.10 -0.00 9 8 0.00 -0.00 0.02 0.12 0.21 -0.00 -0.17 0.10 0.00 10 1 0.00 -0.00 -0.22 0.51 0.13 -0.00 -0.17 0.11 0.00 11 6 0.00 -0.00 0.21 -0.03 -0.18 0.00 0.07 0.07 0.00 12 6 0.00 -0.00 -0.20 0.14 0.04 -0.00 0.08 0.02 -0.00 13 1 0.00 -0.00 -0.45 0.31 0.02 -0.00 -0.05 0.03 -0.00 14 1 0.00 -0.00 0.41 0.06 -0.38 0.00 0.12 -0.04 0.00 15 1 -0.00 0.00 -0.45 -0.33 -0.09 0.00 0.12 -0.06 0.00 16 1 0.00 -0.00 0.45 -0.10 0.30 0.00 -0.07 0.00 0.00 17 1 -0.00 0.00 0.02 -0.11 0.03 -0.00 0.23 -0.11 -0.00 18 1 -0.01 0.01 0.01 0.04 -0.02 0.00 -0.03 -0.45 0.01 19 1 0.00 0.00 0.02 0.07 -0.06 0.00 -0.42 0.05 -0.00 20 1 0.01 -0.01 0.01 0.04 -0.02 -0.00 -0.03 -0.45 -0.01 13 14 15 A" A" A' Frequencies -- 522.3555 553.9237 628.5753 Red. masses -- 2.2224 1.3742 5.2888 Frc consts -- 0.3573 0.2484 1.2312 IR Inten -- 53.7981 81.0396 2.2167 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 -0.20 0.24 -0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.10 -0.13 0.01 -0.00 3 8 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.14 -0.10 0.00 4 7 0.00 -0.00 -0.02 0.00 -0.00 -0.14 -0.05 -0.11 0.00 5 6 0.00 -0.00 0.21 0.00 -0.00 0.04 0.15 -0.03 -0.00 6 6 0.00 -0.00 -0.05 -0.00 -0.00 0.01 0.19 -0.08 -0.00 7 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.06 -0.22 0.00 8 6 -0.00 0.00 0.23 -0.00 0.00 0.01 -0.11 0.01 -0.00 9 8 -0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.18 0.08 -0.00 10 1 -0.00 0.00 -0.09 -0.00 0.00 0.00 -0.14 0.08 0.00 11 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.03 0.01 0.00 12 6 0.00 0.00 -0.04 0.00 -0.00 0.01 0.12 0.14 -0.00 13 1 -0.00 0.00 -0.46 0.00 0.00 -0.08 0.13 0.14 0.00 14 1 0.00 -0.00 -0.47 0.00 -0.00 -0.08 0.13 -0.21 0.00 15 1 0.00 -0.00 -0.45 0.00 -0.00 -0.04 0.14 -0.22 0.00 16 1 -0.00 0.00 -0.44 -0.00 -0.00 -0.04 0.14 0.04 0.00 17 1 0.00 -0.00 -0.16 0.00 -0.00 0.93 -0.02 -0.11 0.00 18 1 -0.05 0.08 0.04 0.10 -0.14 -0.07 -0.20 0.39 -0.01 19 1 -0.00 0.00 0.07 -0.00 0.00 -0.13 -0.02 0.15 0.00 20 1 0.05 -0.08 0.04 -0.10 0.14 -0.07 -0.20 0.39 0.01 16 17 18 A" A' A" Frequencies -- 633.8403 658.3680 714.6846 Red. masses -- 2.0840 6.4301 3.7504 Frc consts -- 0.4933 1.6421 1.1286 IR Inten -- 11.3156 0.1912 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.10 0.11 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.27 -0.08 -0.03 0.00 -0.00 -0.00 0.03 3 8 0.00 -0.00 -0.12 0.04 -0.09 -0.00 0.00 -0.00 -0.02 4 7 -0.00 -0.00 -0.05 -0.02 -0.02 -0.00 -0.00 -0.00 -0.04 5 6 0.00 -0.00 0.00 -0.01 -0.10 -0.00 -0.00 -0.00 0.29 6 6 0.00 -0.00 0.03 -0.29 -0.04 0.00 -0.00 0.00 -0.15 7 6 0.00 -0.00 -0.02 -0.12 0.22 -0.00 0.00 0.00 0.13 8 6 -0.00 -0.00 0.03 0.01 0.09 0.00 -0.00 0.00 -0.28 9 8 -0.00 0.00 -0.00 -0.02 0.12 -0.00 -0.00 0.00 0.02 10 1 -0.00 0.00 -0.01 0.08 0.10 0.00 0.00 0.00 0.08 11 6 -0.00 0.00 -0.01 0.37 -0.02 -0.00 0.00 -0.00 0.15 12 6 0.00 0.00 0.01 0.19 -0.30 0.00 0.00 -0.00 -0.15 13 1 0.00 0.00 0.00 0.11 -0.29 0.00 0.00 -0.00 -0.46 14 1 0.00 -0.00 -0.07 0.38 -0.03 -0.00 0.00 -0.00 0.43 15 1 0.00 -0.00 -0.13 0.02 0.21 -0.00 0.00 0.00 0.45 16 1 0.00 0.00 -0.04 -0.27 -0.08 -0.00 -0.00 -0.00 -0.37 17 1 -0.00 -0.00 -0.69 -0.01 -0.03 -0.00 -0.00 -0.00 -0.14 18 1 0.24 -0.32 -0.14 -0.10 0.24 -0.01 0.02 -0.02 -0.01 19 1 -0.00 0.00 -0.21 0.06 0.03 -0.00 -0.00 0.00 -0.01 20 1 -0.24 0.32 -0.14 -0.10 0.24 0.01 -0.02 0.02 -0.01 19 20 21 A' A" A" Frequencies -- 801.6492 814.9622 842.8696 Red. masses -- 5.1790 1.2626 1.7534 Frc consts -- 1.9610 0.4941 0.7339 IR Inten -- 43.5715 0.1750 113.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.13 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 3 8 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 7 -0.09 0.29 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 5 6 -0.09 0.07 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.12 6 6 0.19 -0.03 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 -0.07 7 6 0.17 -0.06 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.11 8 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.14 9 8 -0.22 0.14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 10 1 -0.16 0.13 -0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.03 11 6 0.05 -0.11 0.00 0.00 0.00 0.08 -0.00 0.00 -0.09 12 6 0.02 -0.22 0.00 0.00 0.00 0.08 -0.00 0.00 -0.08 13 1 0.20 -0.24 -0.00 -0.00 0.00 -0.50 -0.00 0.00 0.44 14 1 0.06 -0.13 -0.00 0.00 0.00 -0.53 -0.00 0.00 0.45 15 1 0.26 -0.06 0.00 -0.00 0.00 0.53 -0.00 -0.00 0.61 16 1 0.31 -0.28 0.00 -0.00 0.00 0.40 -0.00 -0.00 0.41 17 1 -0.14 0.31 0.00 0.00 -0.00 -0.04 0.00 0.00 -0.02 18 1 0.11 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 19 1 0.26 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 20 1 0.11 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 23 24 A' A" A" Frequencies -- 864.9096 945.9012 963.3885 Red. masses -- 5.6570 1.3431 1.3236 Frc consts -- 2.4933 0.7080 0.7238 IR Inten -- 8.3164 0.9230 1.4098 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 0.00 -0.00 -0.00 2 6 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 7 -0.05 0.26 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.02 6 6 -0.20 -0.23 0.00 0.00 -0.00 -0.07 0.00 0.00 -0.12 7 6 -0.07 -0.28 0.00 -0.00 0.00 0.05 -0.00 -0.00 0.09 8 6 -0.03 0.03 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.00 9 8 0.11 -0.08 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 10 1 0.04 -0.07 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 11 6 0.17 0.19 0.00 -0.00 -0.00 0.10 0.00 0.00 -0.06 12 6 0.08 0.21 0.00 -0.00 -0.00 -0.10 0.00 0.00 0.06 13 1 -0.10 0.24 -0.00 -0.00 0.00 0.61 0.00 0.00 -0.35 14 1 0.24 0.06 -0.00 -0.00 0.00 -0.60 0.00 -0.00 0.34 15 1 0.18 -0.31 0.00 -0.00 0.00 -0.27 -0.00 -0.00 -0.49 16 1 -0.27 -0.11 -0.00 0.00 -0.00 0.41 0.00 0.00 0.70 17 1 -0.12 0.28 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 18 1 0.05 0.09 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 19 1 0.28 -0.22 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 20 1 0.05 0.09 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 25 26 27 A' A' A' Frequencies -- 965.8921 1023.5613 1028.7403 Red. masses -- 6.0974 1.8844 2.0160 Frc consts -- 3.3516 1.1632 1.2570 IR Inten -- 1.3064 19.6545 14.5360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.16 -0.00 -0.08 -0.13 -0.00 0.06 0.09 -0.00 2 6 0.15 -0.20 0.00 -0.05 0.04 0.00 0.03 -0.03 0.00 3 8 -0.18 -0.20 -0.00 0.01 0.06 -0.00 -0.01 -0.04 -0.00 4 7 0.33 0.24 -0.00 0.05 -0.01 -0.00 -0.04 0.02 -0.00 5 6 0.11 -0.01 0.00 0.03 -0.04 -0.00 -0.02 0.02 0.00 6 6 -0.02 -0.03 -0.00 -0.05 -0.05 -0.00 -0.09 -0.12 -0.00 7 6 0.02 0.03 0.00 0.04 0.11 0.00 0.07 0.10 -0.00 8 6 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 10 1 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 11 6 -0.15 -0.01 -0.00 -0.09 -0.07 -0.00 -0.07 -0.10 0.00 12 6 -0.07 -0.07 0.00 0.04 0.08 0.00 0.06 0.13 -0.00 13 1 -0.12 -0.07 -0.00 0.16 0.07 -0.00 0.30 0.11 0.00 14 1 -0.25 0.19 0.00 -0.02 -0.23 0.00 0.07 -0.38 0.00 15 1 0.08 0.02 -0.00 0.16 0.11 -0.00 0.32 0.08 -0.00 16 1 -0.02 -0.02 0.00 0.01 -0.17 0.00 0.03 -0.39 0.00 17 1 0.26 0.27 -0.00 0.18 -0.05 -0.00 -0.15 0.04 0.00 18 1 -0.18 0.34 -0.01 -0.02 0.35 -0.07 0.02 -0.25 0.05 19 1 -0.10 0.14 0.00 0.52 -0.46 0.00 -0.36 0.32 0.00 20 1 -0.18 0.34 0.01 -0.02 0.35 0.07 0.02 -0.25 -0.05 28 29 30 A" A' A' Frequencies -- 1053.5180 1131.7890 1186.5739 Red. masses -- 1.6951 1.3384 1.5260 Frc consts -- 1.1085 1.0101 1.2659 IR Inten -- 11.5567 39.8917 290.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.01 -0.00 -0.00 -0.01 0.00 -0.00 2 6 0.00 0.00 0.18 -0.02 0.01 0.00 0.02 -0.01 0.00 3 8 -0.00 -0.00 -0.03 0.01 0.01 -0.00 -0.01 0.00 -0.00 4 7 -0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 -0.00 5 6 -0.00 -0.00 -0.01 0.04 0.02 -0.00 -0.05 -0.00 0.00 6 6 0.00 0.00 0.01 -0.08 0.01 0.00 -0.03 0.01 0.00 7 6 -0.00 -0.00 -0.00 0.04 -0.05 -0.00 0.03 0.02 -0.00 8 6 0.00 0.00 -0.00 0.04 0.04 0.00 0.01 -0.14 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 0.00 -0.00 10 1 -0.00 0.00 0.00 -0.18 0.04 -0.00 0.72 -0.16 0.00 11 6 0.00 0.00 0.00 -0.08 -0.01 0.00 0.02 0.07 -0.00 12 6 -0.00 -0.00 0.00 0.05 -0.06 -0.00 0.05 0.04 -0.00 13 1 -0.00 -0.00 -0.01 0.46 -0.10 0.00 0.19 0.03 0.00 14 1 -0.00 0.00 -0.00 -0.28 0.39 -0.00 -0.19 0.52 -0.00 15 1 -0.00 -0.00 0.01 0.43 -0.09 0.00 0.04 0.02 0.00 16 1 0.00 0.00 -0.02 -0.29 0.44 -0.00 0.09 -0.22 -0.00 17 1 -0.00 0.00 0.01 -0.07 -0.01 0.00 0.05 -0.02 0.00 18 1 -0.46 0.40 0.16 0.01 -0.03 0.00 -0.01 0.03 -0.00 19 1 -0.00 0.00 0.37 0.00 -0.00 0.00 0.01 -0.01 0.00 20 1 0.46 -0.40 0.16 0.01 -0.03 -0.00 -0.01 0.03 0.00 31 32 33 A' A' A' Frequencies -- 1192.7201 1237.1107 1256.8646 Red. masses -- 1.1652 3.7421 2.7812 Frc consts -- 0.9766 3.3743 2.5885 IR Inten -- 26.0271 2.3080 416.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.11 0.00 0.00 -0.04 -0.02 0.00 2 6 0.00 0.00 0.00 -0.24 0.10 -0.00 0.13 -0.04 -0.00 3 8 -0.00 -0.01 -0.00 0.01 -0.06 0.00 0.01 0.05 0.00 4 7 -0.00 0.01 -0.00 -0.04 0.12 0.00 -0.08 -0.01 0.00 5 6 0.01 -0.02 0.00 0.28 -0.17 -0.00 0.12 0.03 0.00 6 6 -0.02 0.05 0.00 0.05 -0.07 -0.00 -0.06 -0.09 -0.00 7 6 0.07 0.01 -0.00 -0.05 0.13 0.00 -0.01 -0.00 0.00 8 6 -0.01 -0.04 0.00 0.00 -0.03 -0.00 0.25 -0.08 -0.00 9 8 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.09 0.07 0.00 10 1 0.34 -0.08 -0.00 0.21 -0.05 -0.00 -0.17 0.09 0.00 11 6 0.02 -0.01 0.00 -0.09 -0.01 0.00 0.03 -0.10 0.00 12 6 -0.04 0.01 -0.00 0.04 -0.01 0.00 -0.06 0.05 0.00 13 1 -0.47 0.04 0.00 -0.36 0.01 -0.00 -0.40 0.08 -0.00 14 1 0.17 -0.31 -0.00 -0.26 0.33 -0.00 -0.09 0.16 -0.00 15 1 0.52 -0.02 0.00 -0.34 0.16 -0.00 -0.38 0.02 -0.00 16 1 -0.22 0.45 -0.00 -0.03 0.12 0.00 -0.18 0.13 0.00 17 1 0.00 0.01 0.00 0.13 0.09 -0.00 -0.57 0.10 -0.00 18 1 0.00 -0.00 0.00 0.03 -0.32 0.07 0.01 0.18 -0.04 19 1 -0.00 0.00 0.00 -0.03 0.06 0.00 -0.00 -0.02 0.00 20 1 0.00 -0.00 -0.00 0.03 -0.32 -0.07 0.01 0.18 0.04 34 35 36 A' A' A' Frequencies -- 1279.9116 1340.2467 1365.3628 Red. masses -- 2.1911 2.8620 1.7654 Frc consts -- 2.1148 3.0290 1.9391 IR Inten -- 1.7832 156.0614 39.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.02 0.02 0.00 -0.01 0.00 0.00 2 6 -0.09 0.04 -0.00 -0.15 0.03 0.00 0.01 0.01 -0.00 3 8 -0.02 -0.06 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 4 7 0.08 0.01 0.00 0.12 -0.07 -0.00 -0.00 0.01 -0.00 5 6 -0.13 -0.04 0.00 0.04 0.25 -0.00 -0.00 0.02 0.00 6 6 -0.06 0.04 0.00 -0.02 -0.04 -0.00 0.08 -0.12 -0.00 7 6 0.08 -0.05 -0.00 -0.12 -0.04 0.00 -0.08 0.03 0.00 8 6 0.16 -0.09 0.00 0.08 0.03 -0.00 0.06 0.11 -0.00 9 8 -0.05 0.06 -0.00 -0.02 0.02 0.00 -0.03 -0.02 0.00 10 1 -0.37 0.12 0.00 0.04 0.01 -0.00 0.51 -0.13 -0.00 11 6 0.02 0.01 0.00 0.07 -0.12 -0.00 0.04 -0.02 0.00 12 6 0.01 0.08 -0.00 -0.10 0.01 0.00 -0.14 0.01 0.00 13 1 0.11 0.08 0.00 -0.35 0.03 -0.00 0.59 -0.05 -0.00 14 1 0.11 -0.15 0.00 -0.11 0.26 -0.00 0.13 -0.20 -0.00 15 1 -0.39 -0.02 0.00 0.51 -0.11 0.00 -0.19 0.04 -0.00 16 1 -0.19 0.28 0.00 0.15 -0.40 -0.00 -0.17 0.39 0.00 17 1 0.61 -0.12 0.00 0.28 -0.11 -0.00 0.15 -0.03 -0.00 18 1 -0.02 -0.14 0.04 -0.01 -0.18 0.03 0.01 -0.01 -0.01 19 1 0.02 0.00 0.00 0.10 -0.04 -0.00 0.02 -0.01 0.00 20 1 -0.02 -0.14 -0.04 -0.01 -0.18 -0.03 0.01 -0.01 0.01 37 38 39 A' A' A" Frequencies -- 1398.4131 1451.5285 1463.9939 Red. masses -- 1.2242 2.2937 1.0437 Frc consts -- 1.4105 2.8474 1.3180 IR Inten -- 39.3226 62.7263 12.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.05 2 6 0.03 -0.00 -0.00 0.08 0.02 -0.00 0.00 -0.00 -0.03 3 8 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 4 7 -0.01 0.00 0.00 -0.08 0.04 0.00 0.00 -0.00 0.00 5 6 0.00 -0.01 0.00 -0.07 -0.09 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.11 -0.03 -0.00 -0.00 0.00 -0.00 7 6 0.01 0.00 0.00 -0.11 0.08 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.07 -0.08 -0.00 0.00 0.00 0.00 9 8 0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.00 10 1 -0.01 0.00 0.00 -0.36 0.10 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.12 -0.12 0.00 -0.00 0.00 -0.00 12 6 0.01 -0.00 0.00 -0.02 0.11 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.12 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.16 0.48 0.00 0.00 -0.00 -0.00 15 1 -0.01 0.00 -0.00 0.40 0.05 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 -0.00 0.00 17 1 -0.03 0.01 -0.00 0.40 -0.08 0.00 -0.00 0.00 0.01 18 1 0.41 -0.35 -0.34 0.10 0.12 -0.08 -0.08 -0.49 0.05 19 1 0.37 -0.18 0.00 -0.13 0.06 0.00 0.00 -0.00 0.71 20 1 0.41 -0.35 0.34 0.10 0.12 0.08 0.08 0.49 0.05 40 41 42 A' A' A' Frequencies -- 1480.5648 1537.1535 1557.1033 Red. masses -- 1.1466 2.5452 2.1144 Frc consts -- 1.4809 3.5433 3.0205 IR Inten -- 18.2073 763.4747 278.3349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.05 -0.03 0.00 0.06 0.03 0.00 0.13 0.03 0.00 3 8 0.00 0.02 -0.00 -0.01 -0.02 -0.00 -0.03 -0.04 -0.00 4 7 -0.02 0.01 -0.00 -0.10 0.03 -0.00 -0.15 0.00 0.00 5 6 -0.02 -0.02 -0.00 0.13 -0.10 0.00 0.02 0.07 0.00 6 6 0.02 -0.01 -0.00 -0.03 0.15 -0.00 -0.04 -0.00 -0.00 7 6 -0.01 0.02 0.00 -0.14 -0.04 0.00 0.05 -0.05 0.00 8 6 -0.02 -0.02 -0.00 0.15 -0.05 -0.00 0.01 0.14 0.00 9 8 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.01 -0.03 -0.00 10 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.26 -0.08 0.00 11 6 0.02 -0.01 0.00 -0.03 0.10 0.00 -0.06 -0.06 0.00 12 6 -0.00 0.02 0.00 -0.09 -0.02 0.00 0.12 -0.03 -0.00 13 1 0.01 0.02 -0.00 0.35 -0.07 -0.00 -0.37 0.02 0.00 14 1 -0.02 0.07 -0.00 0.18 -0.32 -0.00 -0.13 0.03 0.00 15 1 0.03 0.01 0.00 0.46 -0.11 0.00 -0.23 -0.02 -0.00 16 1 -0.01 0.06 0.00 0.27 -0.43 0.00 -0.02 -0.08 0.00 17 1 -0.06 0.02 -0.00 0.30 -0.07 -0.00 0.75 -0.21 -0.00 18 1 -0.39 -0.29 0.30 -0.04 0.00 0.03 -0.05 0.03 0.03 19 1 0.51 -0.24 -0.00 0.05 -0.03 -0.00 0.04 -0.03 -0.00 20 1 -0.39 -0.29 -0.30 -0.04 0.00 -0.03 -0.05 0.03 -0.03 43 44 45 A' A' A' Frequencies -- 1637.5346 1649.5255 1679.1279 Red. masses -- 5.4261 5.8076 5.3710 Frc consts -- 8.5727 9.3103 8.9222 IR Inten -- 37.6956 29.5048 459.8961 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 -0.00 -0.04 0.00 2 6 -0.07 -0.09 -0.00 0.02 0.00 0.00 0.14 0.49 -0.00 3 8 0.02 0.06 -0.00 -0.01 -0.00 -0.00 -0.10 -0.28 -0.00 4 7 0.09 0.03 0.00 -0.01 -0.02 -0.00 0.07 -0.07 0.00 5 6 -0.21 -0.23 0.00 -0.11 0.18 -0.00 -0.06 -0.00 0.00 6 6 0.08 0.13 -0.00 0.17 -0.25 0.00 0.01 0.02 -0.00 7 6 -0.22 -0.08 0.00 -0.23 0.11 -0.00 -0.02 -0.01 0.00 8 6 0.21 0.25 -0.00 0.12 -0.19 0.00 0.01 0.03 0.00 9 8 -0.04 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 10 1 0.34 -0.09 0.00 -0.18 0.05 -0.00 0.03 -0.01 0.00 11 6 -0.09 -0.14 0.00 -0.19 0.27 -0.00 -0.00 -0.02 0.00 12 6 0.22 0.07 0.00 0.24 -0.13 -0.00 0.03 0.00 0.00 13 1 -0.29 0.13 -0.00 -0.33 -0.08 0.00 -0.04 0.01 -0.00 14 1 -0.19 0.03 0.00 0.12 -0.37 0.00 -0.02 0.01 0.00 15 1 0.24 -0.13 0.00 0.32 0.07 -0.00 0.03 -0.02 -0.00 16 1 0.16 0.02 0.00 -0.12 0.34 -0.00 0.05 -0.07 0.00 17 1 -0.46 0.16 -0.00 0.14 -0.05 0.00 -0.73 0.13 -0.00 18 1 0.03 -0.03 -0.01 -0.01 0.00 0.00 -0.08 0.02 0.06 19 1 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.19 -0.15 -0.00 20 1 0.03 -0.03 0.01 -0.01 0.00 -0.00 -0.08 0.02 -0.06 46 47 48 A' A" A' Frequencies -- 3045.7209 3109.3896 3123.2253 Red. masses -- 1.0349 1.1008 1.1044 Frc consts -- 5.6560 6.2708 6.3474 IR Inten -- 9.7487 7.3060 23.2459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 0.00 0.00 -0.09 -0.07 -0.06 -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 7 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 18 1 0.34 0.04 0.48 0.42 0.04 0.56 0.21 0.01 0.32 19 1 -0.27 -0.47 -0.00 -0.00 -0.00 -0.02 0.41 0.73 -0.00 20 1 0.34 0.04 -0.48 -0.42 -0.04 0.56 0.21 0.01 -0.32 49 50 51 A' A' A' Frequencies -- 3161.6337 3164.4508 3188.6841 Red. masses -- 1.0907 1.0894 1.0934 Frc consts -- 6.4237 6.4271 6.5499 IR Inten -- 26.5892 4.8986 9.2272 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 7 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 -0.01 -0.08 -0.00 0.00 0.03 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 8 -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 0.02 0.01 -0.00 -0.08 -0.04 0.00 12 6 -0.00 -0.03 -0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 13 1 0.03 0.30 0.00 0.08 0.90 -0.00 0.02 0.29 -0.00 14 1 -0.07 -0.03 -0.00 -0.25 -0.12 -0.00 0.86 0.41 -0.00 15 1 0.08 0.94 0.00 -0.03 -0.31 0.00 -0.00 -0.02 0.00 16 1 -0.06 -0.03 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 17 1 -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 -- 3241.8731 3614.5208 3805.7579 Red. masses -- 1.0916 1.0773 1.0663 Frc consts -- 6.7594 8.2924 9.0993 IR Inten -- 4.6685 56.5067 140.3009 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 7 -0.00 -0.00 -0.00 -0.02 -0.07 -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 -0.08 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.19 0.98 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.89 0.44 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.23 0.97 -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 0.01 0.01 -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 7 and mass 14.00307 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 151.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 497.017713 3317.651642 3803.499680 X 0.906925 0.421292 0.000000 Y -0.421292 0.906925 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17427 0.02611 0.02277 Rotational constants (GHZ): 3.63114 0.54398 0.47449 Zero-point vibrational energy 415860.2 (Joules/Mol) 99.39296 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.32 85.22 118.38 218.30 264.24 (Kelvin) 449.87 465.35 474.11 540.50 606.03 622.21 732.75 751.55 796.97 904.38 911.95 947.24 1028.27 1153.39 1172.55 1212.70 1244.41 1360.94 1386.10 1389.70 1472.68 1480.13 1515.78 1628.39 1707.22 1716.06 1779.93 1808.35 1841.51 1928.32 1964.45 2012.00 2088.43 2106.36 2130.20 2211.62 2240.32 2356.05 2373.30 2415.89 4382.11 4473.72 4493.62 4548.89 4552.94 4587.81 4664.33 5200.49 5475.64 Zero-point correction= 0.158393 (Hartree/Particle) Thermal correction to Energy= 0.168803 Thermal correction to Enthalpy= 0.169747 Thermal correction to Gibbs Free Energy= 0.121258 Sum of electronic and zero-point Energies= -515.506317 Sum of electronic and thermal Energies= -515.495907 Sum of electronic and thermal Enthalpies= -515.494963 Sum of electronic and thermal Free Energies= -515.543451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.925 38.847 102.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.218 Vibrational 104.148 32.886 30.887 Vibration 1 0.593 1.984 6.015 Vibration 2 0.597 1.974 4.483 Vibration 3 0.600 1.961 3.836 Vibration 4 0.619 1.901 2.650 Vibration 5 0.631 1.862 2.291 Vibration 6 0.701 1.650 1.348 Vibration 7 0.708 1.629 1.293 Vibration 8 0.712 1.617 1.262 Vibration 9 0.746 1.522 1.057 Vibration 10 0.784 1.424 0.888 Vibration 11 0.793 1.400 0.851 Vibration 12 0.864 1.229 0.635 Vibration 13 0.877 1.200 0.605 Vibration 14 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.167913D-55 -55.774915 -128.426488 Total V=0 0.120402D+18 17.080635 39.329616 Vib (Bot) 0.256657D-69 -69.590646 -160.238385 Vib (Bot) 1 0.757804D+01 0.879557 2.025255 Vib (Bot) 2 0.348663D+01 0.542406 1.248936 Vib (Bot) 3 0.250218D+01 0.398319 0.917163 Vib (Bot) 4 0.133576D+01 0.125729 0.289503 Vib (Bot) 5 0.109222D+01 0.038312 0.088216 Vib (Bot) 6 0.603810D+00 -0.219099 -0.504495 Vib (Bot) 7 0.580012D+00 -0.236563 -0.544706 Vib (Bot) 8 0.567184D+00 -0.246276 -0.567072 Vib (Bot) 9 0.482751D+00 -0.316277 -0.728255 Vib (Bot) 10 0.416479D+00 -0.380407 -0.875918 Vib (Bot) 11 0.402130D+00 -0.395633 -0.910979 Vib (Bot) 12 0.320043D+00 -0.494792 -1.139300 Vib (Bot) 13 0.308343D+00 -0.510966 -1.176542 Vib (Bot) 14 0.282242D+00 -0.549378 -1.264990 Vib (V=0) 0.184037D+04 3.264904 7.517720 Vib (V=0) 1 0.809452D+01 0.908191 2.091187 Vib (V=0) 2 0.402230D+01 0.604474 1.391854 Vib (V=0) 3 0.305165D+01 0.484534 1.115682 Vib (V=0) 4 0.192628D+01 0.284718 0.655588 Vib (V=0) 5 0.170123D+01 0.230763 0.531351 Vib (V=0) 6 0.128396D+01 0.108550 0.249946 Vib (V=0) 7 0.126578D+01 0.102357 0.235686 Vib (V=0) 8 0.125611D+01 0.099027 0.228017 Vib (V=0) 9 0.119502D+01 0.077374 0.178160 Vib (V=0) 10 0.115073D+01 0.060975 0.140400 Vib (V=0) 11 0.114165D+01 0.057531 0.132471 Vib (V=0) 12 0.109366D+01 0.038881 0.089526 Vib (V=0) 13 0.108743D+01 0.036402 0.083818 Vib (V=0) 14 0.107416D+01 0.031069 0.071540 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729781D+08 7.863192 18.105670 Rotational 0.896476D+06 5.952539 13.706227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025537 0.000000000 0.000046328 2 6 0.000047259 -0.000000000 -0.000049286 3 8 0.000025302 -0.000000000 -0.000036341 4 7 -0.000041138 0.000000000 0.000010864 5 6 -0.000002135 -0.000000000 -0.000009259 6 6 0.000013096 0.000000000 0.000038685 7 6 -0.000007387 0.000000000 0.000004548 8 6 0.000013661 -0.000000000 -0.000003080 9 8 -0.000010738 0.000000000 0.000006384 10 1 -0.000001088 -0.000000000 -0.000004150 11 6 0.000000172 -0.000000000 -0.000004650 12 6 -0.000004046 0.000000000 -0.000003152 13 1 0.000006278 -0.000000000 0.000001484 14 1 0.000000018 0.000000000 0.000002968 15 1 -0.000004382 0.000000000 0.000001252 16 1 -0.000025655 0.000000000 0.000005705 17 1 -0.000011802 0.000000000 -0.000004918 18 1 0.000003991 -0.000032824 -0.000002293 19 1 0.000020139 -0.000000000 0.000001202 20 1 0.000003991 0.000032824 -0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049286 RMS 0.000016839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091238 RMS 0.000022042 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 --- 0.00032 0.00095 0.00508 0.00666 0.01401 Eigenvalues --- 0.01549 0.01748 0.01840 0.02120 0.02285 Eigenvalues --- 0.02365 0.02667 0.02810 0.02935 0.03951 Eigenvalues --- 0.05258 0.05673 0.10899 0.11009 0.11921 Eigenvalues --- 0.12096 0.12545 0.12845 0.13871 0.14542 Eigenvalues --- 0.16856 0.17099 0.18645 0.19263 0.19676 Eigenvalues --- 0.21817 0.22571 0.22791 0.28144 0.31008 Eigenvalues --- 0.32854 0.33642 0.33947 0.34547 0.35164 Eigenvalues --- 0.35432 0.35896 0.35949 0.38028 0.40148 Eigenvalues --- 0.40680 0.43236 0.45656 0.46382 0.46676 Eigenvalues --- 0.50022 0.52199 0.52538 0.74953 Angle between quadratic step and forces= 28.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031122 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.40D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86138 -0.00004 0.00000 -0.00014 -0.00014 2.86124 R2 2.06212 0.00003 0.00000 0.00008 0.00008 2.06221 R3 2.05915 -0.00002 0.00000 -0.00005 -0.00005 2.05910 R4 2.06212 0.00003 0.00000 0.00008 0.00008 2.06221 R5 2.32291 0.00000 0.00000 -0.00001 -0.00001 2.32290 R6 2.57566 0.00008 0.00000 0.00016 0.00016 2.57582 R7 2.67205 0.00004 0.00000 0.00004 0.00004 2.67208 R8 1.90650 0.00001 0.00000 0.00002 0.00002 1.90652 R9 2.63963 0.00003 0.00000 0.00004 0.00004 2.63967 R10 2.64601 0.00000 0.00000 0.00001 0.00001 2.64602 R11 2.63087 0.00001 0.00000 0.00001 0.00001 2.63088 R12 2.03679 -0.00003 0.00000 -0.00004 -0.00004 2.03675 R13 2.62839 -0.00001 0.00000 -0.00002 -0.00002 2.62837 R14 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R15 2.59142 0.00001 0.00000 0.00002 0.00002 2.59144 R16 2.63324 -0.00001 0.00000 -0.00000 -0.00000 2.63324 R17 1.82472 -0.00000 0.00000 -0.00000 -0.00000 1.82472 R18 2.61761 -0.00000 0.00000 -0.00001 -0.00001 2.61760 R19 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R20 2.04942 -0.00001 0.00000 -0.00002 -0.00002 2.04941 A1 1.89622 -0.00001 0.00000 -0.00004 -0.00004 1.89618 A2 1.98558 0.00001 0.00000 0.00007 0.00007 1.98565 A3 1.89622 -0.00001 0.00000 -0.00004 -0.00004 1.89618 A4 1.90210 -0.00000 0.00000 -0.00008 -0.00008 1.90202 A5 1.87880 0.00002 0.00000 0.00017 0.00017 1.87897 A6 1.90210 -0.00000 0.00000 -0.00008 -0.00008 1.90202 A7 2.11635 -0.00004 0.00000 -0.00006 -0.00006 2.11630 A8 2.00835 -0.00003 0.00000 -0.00006 -0.00006 2.00829 A9 2.15848 0.00007 0.00000 0.00012 0.00012 2.15860 A10 2.26306 0.00009 0.00000 0.00023 0.00023 2.26328 A11 2.01897 -0.00004 0.00000 -0.00009 -0.00009 2.01888 A12 2.00116 -0.00005 0.00000 -0.00014 -0.00014 2.00103 A13 2.16474 0.00008 0.00000 0.00016 0.00016 2.16490 A14 2.04536 -0.00005 0.00000 -0.00011 -0.00011 2.04525 A15 2.07308 -0.00002 0.00000 -0.00005 -0.00005 2.07303 A16 2.09544 0.00001 0.00000 0.00003 0.00003 2.09547 A17 2.09126 -0.00000 0.00000 -0.00003 -0.00003 2.09123 A18 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A19 2.10682 0.00000 0.00000 -0.00001 -0.00001 2.10680 A20 2.08315 0.00000 0.00000 0.00002 0.00002 2.08316 A21 2.09322 -0.00000 0.00000 -0.00001 -0.00001 2.09322 A22 2.14484 0.00001 0.00000 0.00003 0.00003 2.14486 A23 2.08546 -0.00000 0.00000 0.00000 0.00000 2.08546 A24 2.05289 -0.00001 0.00000 -0.00003 -0.00003 2.05286 A25 1.91772 -0.00001 0.00000 -0.00003 -0.00003 1.91769 A26 2.09246 0.00000 0.00000 0.00001 0.00001 2.09247 A27 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08764 A28 2.10304 0.00000 0.00000 0.00003 0.00003 2.10307 A29 2.11311 0.00001 0.00000 0.00002 0.00002 2.11313 A30 2.08939 -0.00001 0.00000 -0.00003 -0.00003 2.08935 A31 2.08069 -0.00000 0.00000 0.00001 0.00001 2.08070 D1 1.01963 0.00001 0.00000 0.00008 0.00008 1.01972 D2 -2.12196 0.00001 0.00000 0.00008 0.00008 -2.12188 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 -1.01963 -0.00001 0.00000 -0.00008 -0.00008 -1.01972 D6 2.12196 -0.00001 0.00000 -0.00008 -0.00008 2.12188 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.021543D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2292 -DE/DX = 0.0 ! ! R6 R(2,4) 1.363 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.414 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0089 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R10 R(5,12) 1.4002 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R12 R(6,16) 1.0778 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0847 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3713 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3934 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9656 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3852 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0829 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6454 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.7654 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6454 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.9823 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6473 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2581 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.0701 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.6717 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 129.6636 -DE/DX = 0.0001 ! ! A11 A(2,4,17) 115.6783 -DE/DX = 0.0 ! ! A12 A(5,4,17) 114.6581 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0306 -DE/DX = 0.0001 ! ! A14 A(4,5,12) 117.1904 -DE/DX = -0.0001 ! ! A15 A(6,5,12) 118.779 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0598 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.8206 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.1196 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7117 -DE/DX = 0.0 ! ! A20 A(6,7,15) 119.3555 -DE/DX = 0.0 ! ! A21 A(8,7,15) 119.9328 -DE/DX = 0.0 ! ! A22 A(7,8,9) 122.89 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.488 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.622 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8771 -DE/DX = 0.0 ! ! A26 A(8,11,12) 119.8891 -DE/DX = 0.0 ! ! A27 A(8,11,14) 119.6156 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.4953 -DE/DX = 0.0 ! ! A29 A(5,12,11) 121.0724 -DE/DX = 0.0 ! ! A30 A(5,12,13) 119.7131 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.2145 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 58.4207 -DE/DX = 0.0 ! ! D2 D(18,1,2,4) -121.5793 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -58.4207 -DE/DX = 0.0 ! ! D6 D(20,1,2,4) 121.5793 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,17) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,17) 180.0 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(2,4,5,12) 180.0 -DE/DX = 0.0 ! ! D13 D(17,4,5,6) 180.0 -DE/DX = 0.0 ! ! D14 D(17,4,5,12) 0.0 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,16) 0.0 -DE/DX = 0.0 ! ! D17 D(12,5,6,7) 0.0 -DE/DX = 0.0 ! ! D18 D(12,5,6,16) 180.0 -DE/DX = 0.0 ! ! D19 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(6,5,12,11) 0.0 -DE/DX = 0.0 ! ! D22 D(6,5,12,13) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,15) 180.0 -DE/DX = 0.0 ! ! D25 D(16,6,7,8) 180.0 -DE/DX = 0.0 ! ! D26 D(16,6,7,15) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(15,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(15,7,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(11,8,9,10) 180.0 -DE/DX = 0.0 ! ! D33 D(7,8,11,12) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,11,14) 180.0 -DE/DX = 0.0 ! ! D35 D(9,8,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(9,8,11,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,11,12,5) 0.0 -DE/DX = 0.0 ! ! D38 D(8,11,12,13) 180.0 -DE/DX = 0.0 ! ! D39 D(14,11,12,5) 180.0 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133002D+01 0.338057D+01 0.112764D+02 x -0.117103D+01 -0.297646D+01 -0.992841D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.630586D+00 -0.160279D+01 -0.534633D+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 0.154148D+03 0.228424D+02 0.254156D+02 aniso 0.111493D+03 0.165216D+02 0.183828D+02 xx 0.172999D+03 0.256358D+02 0.285237D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.882828D+02 0.130822D+02 0.145559D+02 zx -0.262978D+02 -0.389693D+01 -0.433591D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.201163D+03 0.298093D+02 0.331674D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00395385 0.00000001 0.00681548 6 -2.52087856 -0.00000001 -1.35427969 8 -2.63656441 -0.00000001 -3.67430868 7 -4.59063599 -0.00000003 0.17873383 6 -7.18543931 -0.00000005 -0.45909317 6 -8.09778792 -0.00000006 -2.93604325 6 -10.68996269 -0.00000009 -3.38561693 6 -12.39874342 -0.00000010 -1.38849055 8 -14.96703339 -0.00000012 -1.73395450 1 -15.35314309 -0.00000013 -3.51735517 6 -11.49980690 -0.00000009 1.08655379 6 -8.92139298 -0.00000007 1.53786079 1 -8.24448832 -0.00000006 3.47226745 1 -12.82671039 -0.00000011 2.64437105 1 -11.37471801 -0.00000009 -5.31756243 1 -6.78968507 -0.00000005 -4.49725722 1 -4.23182251 -0.00000003 2.05115919 1 1.06268105 1.66455332 -0.57961519 1 -0.17045984 0.00000001 2.05922026 1 1.06268109 -1.66455328 -0.57961519 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133002D+01 0.338057D+01 0.112764D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133002D+01 0.338057D+01 0.112764D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.154148D+03 0.228424D+02 0.254156D+02 aniso 0.111493D+03 0.165216D+02 0.183828D+02 xx 0.216788D+03 0.321247D+02 0.357435D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.882828D+02 0.130822D+02 0.145559D+02 zx -0.271795D+01 -0.402758D+00 -0.448129D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157374D+03 0.233205D+02 0.259475D+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 aceetaminophen Cs\\0,1\C,-0.0041674585,-0.0000 000069,0.0001322242\C,-0.0014834427,-0.0000000028,1.5143064334\O,1.050 4398408,-0.000000009,2.150284624\N,-1.235031745,0.0000000082,2.0940263 197\C,-1.5888720196,0.0000000146,3.4630231814\C,-0.6637127577,0.000000 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The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 54 minutes 18.8 seconds. Elapsed time: 0 days 0 hours 54 minutes 31.0 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 14:48:54 2023.