Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33031/Gau-1407380.inp" -scrdir="/scratch/webmo-1704971/33031/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1407381. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 ---------------------- 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 1.50693 B2 1.21291 B3 1.34782 B4 1.4012 B5 1.38847 B6 1.38091 B7 1.38714 B8 1.35968 B9 0.96701 B10 1.38719 B11 1.38847 B12 1.07999 B13 1.07996 B14 1.08007 B15 1.07995 B16 0.96996 B17 1.09005 B18 1.09007 B19 1.09002 A1 120.00135 A2 120.00098 A3 119.99671 A4 120.01339 A5 119.97898 A6 120.01827 A7 119.98729 A8 114.0049 A9 119.98115 A10 120.01249 A11 120.00785 A12 119.99607 A13 119.98844 A14 120.00974 A15 120.00009 A16 109.47075 A17 109.4705 A18 109.47303 D1 179.99997 D2 5.27404 D3 33.25538 D4 179.97462 D5 0.00799 D6 -179.99945 D7 0. D8 179.98519 D9 -146.76526 D10 0.04946 D11 -0.00553 D12 179.98018 D13 0.25895 D14 -146.74298 D15 90.00401 D16 -150.00173 D17 -29.9999 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5069 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.0901 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.2129 estimate D2E/DX2 ! ! R6 R(2,4) 1.3478 estimate D2E/DX2 ! ! R7 R(4,5) 1.4012 estimate D2E/DX2 ! ! R8 R(4,17) 0.97 estimate D2E/DX2 ! ! R9 R(5,6) 1.3885 estimate D2E/DX2 ! ! R10 R(5,12) 1.3885 estimate D2E/DX2 ! ! R11 R(6,7) 1.3809 estimate D2E/DX2 ! ! R12 R(6,16) 1.08 estimate D2E/DX2 ! ! R13 R(7,8) 1.3871 estimate D2E/DX2 ! ! R14 R(7,15) 1.0801 estimate D2E/DX2 ! ! R15 R(8,9) 1.3597 estimate D2E/DX2 ! ! R16 R(8,11) 1.3872 estimate D2E/DX2 ! ! R17 R(9,10) 0.967 estimate D2E/DX2 ! ! R18 R(11,12) 1.3809 estimate D2E/DX2 ! ! R19 R(11,14) 1.08 estimate D2E/DX2 ! ! R20 R(12,13) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.473 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4665 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4735 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4718 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0014 estimate D2E/DX2 ! ! A8 A(1,2,4) 119.9977 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.001 estimate D2E/DX2 ! ! A10 A(2,4,5) 119.9967 estimate D2E/DX2 ! ! A11 A(2,4,17) 120.0032 estimate D2E/DX2 ! ! A12 A(5,4,17) 120.0001 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0134 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0125 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.9741 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.979 estimate D2E/DX2 ! ! A17 A(5,6,16) 120.0097 estimate D2E/DX2 ! ! A18 A(7,6,16) 120.0107 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0183 estimate D2E/DX2 ! ! A20 A(6,7,15) 119.9884 estimate D2E/DX2 ! ! A21 A(8,7,15) 119.9933 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.9873 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.0316 estimate D2E/DX2 ! ! A24 A(9,8,11) 119.9811 estimate D2E/DX2 ! ! A25 A(8,9,10) 114.0049 estimate D2E/DX2 ! ! A26 A(8,11,12) 120.0151 estimate D2E/DX2 ! ! A27 A(8,11,14) 119.9961 estimate D2E/DX2 ! ! A28 A(12,11,14) 119.9888 estimate D2E/DX2 ! ! A29 A(5,12,11) 119.982 estimate D2E/DX2 ! ! A30 A(5,12,13) 120.0078 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0102 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 90.004 estimate D2E/DX2 ! ! D2 D(18,1,2,4) -89.996 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -150.0017 estimate D2E/DX2 ! ! D4 D(19,1,2,4) 29.9983 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -29.9999 estimate D2E/DX2 ! ! D6 D(20,1,2,4) 150.0001 estimate D2E/DX2 ! ! D7 D(1,2,4,5) -174.726 estimate D2E/DX2 ! ! D8 D(1,2,4,17) 5.2724 estimate D2E/DX2 ! ! D9 D(3,2,4,5) 5.274 estimate D2E/DX2 ! ! D10 D(3,2,4,17) -174.7276 estimate D2E/DX2 ! ! D11 D(2,4,5,6) 33.2554 estimate D2E/DX2 ! ! D12 D(2,4,5,12) -146.7653 estimate D2E/DX2 ! ! D13 D(17,4,5,6) -146.743 estimate D2E/DX2 ! ! D14 D(17,4,5,12) 33.2364 estimate D2E/DX2 ! ! D15 D(4,5,6,7) 179.9746 estimate D2E/DX2 ! ! D16 D(4,5,6,16) 0.2589 estimate D2E/DX2 ! ! D17 D(12,5,6,7) -0.0047 estimate D2E/DX2 ! ! D18 D(12,5,6,16) -179.7204 estimate D2E/DX2 ! ! D19 D(4,5,12,11) 179.9987 estimate D2E/DX2 ! ! D20 D(4,5,12,13) 0.0495 estimate D2E/DX2 ! ! D21 D(6,5,12,11) -0.022 estimate D2E/DX2 ! ! D22 D(6,5,12,13) -179.9712 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.008 estimate D2E/DX2 ! ! D24 D(5,6,7,15) 179.9802 estimate D2E/DX2 ! ! D25 D(16,6,7,8) 179.7237 estimate D2E/DX2 ! ! D26 D(16,6,7,15) -0.3041 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -179.9995 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 0.0154 estimate D2E/DX2 ! ! D29 D(15,7,8,9) 0.0284 estimate D2E/DX2 ! ! D30 D(15,7,8,11) -179.9568 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(11,8,9,10) 179.9852 estimate D2E/DX2 ! ! D33 D(7,8,11,12) -0.0421 estimate D2E/DX2 ! ! D34 D(7,8,11,14) 179.9797 estimate D2E/DX2 ! ! D35 D(9,8,11,12) 179.9727 estimate D2E/DX2 ! ! D36 D(9,8,11,14) -0.0055 estimate D2E/DX2 ! ! D37 D(8,11,12,5) 0.0453 estimate D2E/DX2 ! ! D38 D(8,11,12,13) 179.9945 estimate D2E/DX2 ! ! D39 D(14,11,12,5) -179.9764 estimate D2E/DX2 ! ! D40 D(14,11,12,13) -0.0272 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 1.506934 3 8 0 1.050398 0.000000 2.113414 4 7 0 -1.167278 -0.000001 2.180799 5 6 0 -1.169823 0.111544 3.577552 6 6 0 -0.197052 0.869546 4.215520 7 6 0 -0.200543 0.979419 5.592050 8 6 0 -1.175405 0.332650 6.337365 9 8 0 -1.178253 0.441272 7.692693 10 1 0 -0.463372 0.988964 8.044958 11 6 0 -2.147274 -0.425203 5.700637 12 6 0 -2.145378 -0.535538 4.324160 13 1 0 -2.902011 -1.125656 3.828524 14 1 0 -2.905791 -0.928772 6.281488 15 1 0 0.556280 1.568758 6.088496 16 1 0 0.559326 1.376772 3.635082 17 1 0 -2.005518 -0.077187 1.698910 18 1 0 -0.000072 -1.027707 -0.363349 19 1 0 -0.890055 0.513838 -0.363357 20 1 0 0.889986 0.513832 -0.363371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506934 0.000000 3 O 2.360054 1.212911 0.000000 4 N 2.473544 1.347825 2.218699 0.000000 5 C 3.765609 2.380838 2.661864 1.401203 0.000000 6 C 4.308775 2.851557 2.594434 2.416100 1.388471 7 C 5.680713 4.205669 3.824267 3.678379 2.398106 8 C 6.454024 4.982499 4.786085 4.169864 2.768661 9 O 7.794904 6.312417 6.024114 5.529540 4.128338 10 H 8.118750 6.628613 6.201028 5.988480 4.607239 11 C 6.106459 4.730616 4.824320 3.678376 2.398124 12 C 4.856728 3.581370 3.922650 2.416087 1.388469 13 H 4.934204 3.883111 4.453115 2.644125 2.143391 14 H 6.983074 5.665915 5.821244 4.549801 3.377441 15 H 6.311912 4.874542 4.301910 4.549918 3.377535 16 H 3.927107 2.595643 2.110006 2.644164 2.143378 17 H 2.629516 2.016164 3.084865 0.969960 2.064777 18 H 1.090048 2.134044 2.879935 2.981818 4.265785 19 H 1.090072 2.134061 3.188069 2.610290 3.971256 20 H 1.090017 2.134044 2.534605 3.311973 4.464922 6 7 8 9 10 6 C 0.000000 7 C 1.380913 0.000000 8 C 2.397428 1.387141 0.000000 9 O 3.638256 2.378701 1.359677 0.000000 10 H 3.840545 2.466967 1.963062 0.967012 0.000000 11 C 2.772240 2.403022 1.387189 2.378669 3.214224 12 C 2.404587 2.772188 2.397414 3.638201 4.358623 13 H 3.383400 3.852180 3.376700 4.512029 5.310074 14 H 3.852199 3.381550 2.142088 2.617806 3.571127 15 H 2.136457 1.080074 2.142109 2.617876 2.281138 16 H 1.079951 2.136590 3.376657 4.512045 4.543491 17 H 3.240398 4.419377 4.729939 6.072776 6.617191 18 H 4.960283 6.287728 6.937691 8.273199 8.659171 19 H 4.644663 6.013241 6.709242 8.061530 8.432530 20 H 4.719579 6.072320 7.014167 8.317635 8.529791 11 12 13 14 15 11 C 0.000000 12 C 1.380893 0.000000 13 H 2.136602 1.079994 0.000000 14 H 1.079961 2.136350 2.460855 0.000000 15 H 3.381644 3.852259 4.932252 4.273270 0.000000 16 H 3.852183 3.383369 4.275561 4.932143 2.460916 17 H 4.019332 2.668630 2.537369 4.747179 5.342323 18 H 6.461069 5.178543 5.099279 7.253058 6.976924 19 H 6.263739 4.964861 4.930292 7.092128 6.695607 20 H 6.846819 5.682215 5.885504 7.787373 6.546054 16 17 18 19 20 16 H 0.000000 17 H 3.527207 0.000000 18 H 4.699138 3.029557 0.000000 19 H 4.339687 2.417956 1.780009 0.000000 20 H 4.103856 3.603645 1.780041 1.780042 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.941363 0.095385 -0.097373 2 6 0 -2.472708 -0.165841 0.116313 3 8 0 -2.109929 -1.200415 0.635160 4 7 0 -1.562261 0.750206 -0.269142 5 6 0 -0.194407 0.462096 -0.172525 6 6 0 0.256892 -0.837032 -0.363438 7 6 0 1.605153 -1.120077 -0.268573 8 6 0 2.508464 -0.106992 0.017516 9 8 0 3.835853 -0.386389 0.110765 10 1 0 4.053393 -1.316853 -0.037643 11 6 0 2.058185 1.191059 0.208842 12 6 0 0.710298 1.475706 0.113743 13 1 0 0.359811 2.486314 0.262802 14 1 0 2.761926 1.979299 0.431874 15 1 0 1.956346 -2.130657 -0.416737 16 1 0 -0.445784 -1.625033 -0.590584 17 1 0 -1.853896 1.608833 -0.613425 18 1 0 -4.351003 0.602848 0.776058 19 1 0 -4.074277 0.723736 -0.978149 20 1 0 -4.461170 -0.851322 -0.244627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5948338 0.5830162 0.5161573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 582.1441546946 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.941363 0.095385 -0.097373 2 C 2 1.9255 1.100 -2.472708 -0.165841 0.116313 3 O 3 1.7500 1.100 -2.109929 -1.200415 0.635160 4 N 4 1.8300 1.100 -1.562261 0.750206 -0.269142 5 C 5 1.9255 1.100 -0.194407 0.462096 -0.172525 6 C 6 1.9255 1.100 0.256892 -0.837032 -0.363438 7 C 7 1.9255 1.100 1.605153 -1.120077 -0.268573 8 C 8 1.9255 1.100 2.508464 -0.106992 0.017516 9 O 9 1.7500 1.100 3.835853 -0.386389 0.110765 10 H 10 1.4430 1.100 4.053393 -1.316853 -0.037643 11 C 11 1.9255 1.100 2.058185 1.191059 0.208842 12 C 12 1.9255 1.100 0.710298 1.475706 0.113743 13 H 13 1.4430 1.100 0.359811 2.486314 0.262802 14 H 14 1.4430 1.100 2.761926 1.979299 0.431874 15 H 15 1.4430 1.100 1.956346 -2.130657 -0.416737 16 H 16 1.4430 1.100 -0.445784 -1.625033 -0.590584 17 H 17 1.4430 1.100 -1.853896 1.608833 -0.613425 18 H 18 1.4430 1.100 -4.351003 0.602848 0.776058 19 H 19 1.4430 1.100 -4.074277 0.723736 -0.978149 20 H 20 1.4430 1.100 -4.461170 -0.851322 -0.244627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.71D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1475 930. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1499 214. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -515.651714788 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0032 ********************************************************************** 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 -- -19.15880 -19.09357 -14.35054 -10.27909 -10.23822 Alpha occ. eigenvalues -- -10.21372 -10.18100 -10.17546 -10.17532 -10.17450 Alpha occ. eigenvalues -- -10.17424 -1.06999 -1.06298 -0.95352 -0.86128 Alpha occ. eigenvalues -- -0.76797 -0.76335 -0.72828 -0.64444 -0.63830 Alpha occ. eigenvalues -- -0.59260 -0.55985 -0.55443 -0.49647 -0.48353 Alpha occ. eigenvalues -- -0.45999 -0.44988 -0.43907 -0.43143 -0.42430 Alpha occ. eigenvalues -- -0.41357 -0.40549 -0.39314 -0.38143 -0.35925 Alpha occ. eigenvalues -- -0.34879 -0.29589 -0.27691 -0.25813 -0.21901 Alpha virt. eigenvalues -- -0.02109 -0.01882 0.00180 0.00728 0.02105 Alpha virt. eigenvalues -- 0.02302 0.03077 0.04030 0.04598 0.04883 Alpha virt. eigenvalues -- 0.06172 0.06310 0.06937 0.07487 0.08249 Alpha virt. eigenvalues -- 0.08608 0.09767 0.10363 0.10974 0.12275 Alpha virt. eigenvalues -- 0.12522 0.13409 0.13532 0.14234 0.14825 Alpha virt. eigenvalues -- 0.14923 0.15441 0.15994 0.16398 0.18277 Alpha virt. eigenvalues -- 0.18536 0.18946 0.19435 0.19858 0.20182 Alpha virt. eigenvalues -- 0.20595 0.20977 0.21010 0.21915 0.22002 Alpha virt. eigenvalues -- 0.22933 0.23524 0.23666 0.24849 0.25035 Alpha virt. eigenvalues -- 0.26044 0.26295 0.27381 0.27425 0.27564 Alpha virt. eigenvalues -- 0.28371 0.29410 0.30437 0.30785 0.31112 Alpha virt. eigenvalues -- 0.32295 0.32837 0.33516 0.34530 0.35612 Alpha virt. eigenvalues -- 0.36138 0.36595 0.38796 0.40642 0.42107 Alpha virt. eigenvalues -- 0.43977 0.45144 0.45953 0.48494 0.50225 Alpha virt. eigenvalues -- 0.50655 0.51702 0.52562 0.53595 0.53622 Alpha virt. eigenvalues -- 0.54546 0.56139 0.56684 0.57089 0.58938 Alpha virt. eigenvalues -- 0.59873 0.60092 0.61407 0.62243 0.62639 Alpha virt. eigenvalues -- 0.63488 0.64207 0.64992 0.65734 0.66772 Alpha virt. eigenvalues -- 0.68385 0.68971 0.69958 0.70418 0.71095 Alpha virt. eigenvalues -- 0.72152 0.72961 0.74709 0.76390 0.76449 Alpha virt. eigenvalues -- 0.76914 0.77930 0.78220 0.80319 0.81659 Alpha virt. eigenvalues -- 0.83067 0.83349 0.83439 0.85148 0.85269 Alpha virt. eigenvalues -- 0.86197 0.86942 0.87841 0.89973 0.90948 Alpha virt. eigenvalues -- 0.93299 0.95771 0.96717 0.98839 1.01346 Alpha virt. eigenvalues -- 1.04903 1.05340 1.06520 1.08417 1.09514 Alpha virt. eigenvalues -- 1.10442 1.11166 1.12492 1.13340 1.14006 Alpha virt. eigenvalues -- 1.15650 1.16822 1.18987 1.20894 1.21130 Alpha virt. eigenvalues -- 1.24130 1.25365 1.27627 1.28375 1.30058 Alpha virt. eigenvalues -- 1.32288 1.32946 1.34532 1.35072 1.35577 Alpha virt. eigenvalues -- 1.37476 1.38440 1.41077 1.43256 1.45122 Alpha virt. eigenvalues -- 1.49822 1.50549 1.51317 1.53851 1.55716 Alpha virt. eigenvalues -- 1.56060 1.60275 1.61795 1.64537 1.66842 Alpha virt. eigenvalues -- 1.69457 1.70417 1.72570 1.73757 1.76201 Alpha virt. eigenvalues -- 1.76697 1.78482 1.79555 1.79848 1.82116 Alpha virt. eigenvalues -- 1.86518 1.88944 1.90690 1.95909 1.96582 Alpha virt. eigenvalues -- 1.99594 2.00516 2.02167 2.05335 2.08741 Alpha virt. eigenvalues -- 2.11626 2.15135 2.20704 2.22607 2.23384 Alpha virt. eigenvalues -- 2.26789 2.31386 2.32315 2.34457 2.35022 Alpha virt. eigenvalues -- 2.38252 2.39120 2.42108 2.46847 2.56205 Alpha virt. eigenvalues -- 2.57338 2.61298 2.62109 2.65056 2.65515 Alpha virt. eigenvalues -- 2.66452 2.68668 2.72264 2.74763 2.76970 Alpha virt. eigenvalues -- 2.78389 2.79916 2.81354 2.84851 2.85277 Alpha virt. eigenvalues -- 2.86580 2.87721 2.91684 2.95131 2.96664 Alpha virt. eigenvalues -- 3.01994 3.06557 3.09262 3.10183 3.12547 Alpha virt. eigenvalues -- 3.13238 3.15267 3.16293 3.18425 3.22017 Alpha virt. eigenvalues -- 3.25139 3.28969 3.29036 3.31030 3.32454 Alpha virt. eigenvalues -- 3.34810 3.35747 3.36312 3.37790 3.39651 Alpha virt. eigenvalues -- 3.42036 3.43673 3.45289 3.46360 3.46937 Alpha virt. eigenvalues -- 3.50013 3.50751 3.51526 3.55348 3.56179 Alpha virt. eigenvalues -- 3.57505 3.59034 3.61145 3.61969 3.63668 Alpha virt. eigenvalues -- 3.66538 3.69555 3.70442 3.70623 3.75537 Alpha virt. eigenvalues -- 3.77927 3.81600 3.85364 3.86784 3.87244 Alpha virt. eigenvalues -- 3.88883 3.92238 3.97101 3.97982 3.99823 Alpha virt. eigenvalues -- 4.06373 4.11449 4.18052 4.22194 4.28246 Alpha virt. eigenvalues -- 4.34850 4.39165 4.54144 4.56568 4.78808 Alpha virt. eigenvalues -- 4.83312 5.00986 5.02847 5.05763 5.10715 Alpha virt. eigenvalues -- 5.12600 5.17632 5.29967 5.37792 5.39809 Alpha virt. eigenvalues -- 5.50004 5.54395 5.67925 6.00443 6.11163 Alpha virt. eigenvalues -- 6.83468 6.87760 6.93307 6.95188 7.02571 Alpha virt. eigenvalues -- 7.07760 7.25407 7.29958 7.31309 7.33695 Alpha virt. eigenvalues -- 23.66755 23.99960 24.03865 24.04528 24.08403 Alpha virt. eigenvalues -- 24.14854 24.17464 24.19623 35.74928 49.98777 Alpha virt. eigenvalues -- 50.05175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.517650 0.020628 0.006239 -0.059843 -0.155761 0.066582 2 C 0.020628 4.952288 0.392349 0.421150 -0.147340 0.024928 3 O 0.006239 0.392349 8.419597 -0.084390 -0.204211 0.059646 4 N -0.059843 0.421150 -0.084390 6.596925 0.248642 0.060468 5 C -0.155761 -0.147340 -0.204211 0.248642 6.557490 -0.358261 6 C 0.066582 0.024928 0.059646 0.060468 -0.358261 7.247478 7 C -0.000921 -0.013846 0.071190 -0.033016 0.169834 -1.183009 8 C -0.004663 -0.002030 -0.008596 -0.014596 -0.748512 0.440416 9 O 0.000056 0.000887 0.000117 0.000811 -0.008572 0.052297 10 H 0.000002 0.000003 0.000004 -0.000056 0.006119 -0.019586 11 C 0.013135 0.025804 0.018875 0.021504 0.468866 -0.619928 12 C -0.085933 -0.026509 -0.069332 -0.215386 -0.361914 -0.037165 13 H -0.000096 0.004029 -0.000090 0.004652 -0.159815 -0.005936 14 H -0.000016 -0.000398 -0.000011 -0.001215 0.046065 -0.017620 15 H 0.000016 -0.000201 -0.000147 -0.000780 0.044905 -0.079559 16 H -0.003570 -0.000434 -0.028914 0.005419 -0.146036 0.522539 17 H 0.019455 -0.036487 0.007171 0.374026 -0.024420 0.039077 18 H 0.410952 -0.036768 -0.001648 -0.001142 -0.008893 0.003614 19 H 0.393196 -0.053508 0.003692 0.012132 0.018683 -0.004408 20 H 0.443516 -0.061037 0.000162 -0.000839 -0.003418 0.001083 7 8 9 10 11 12 1 C -0.000921 -0.004663 0.000056 0.000002 0.013135 -0.085933 2 C -0.013846 -0.002030 0.000887 0.000003 0.025804 -0.026509 3 O 0.071190 -0.008596 0.000117 0.000004 0.018875 -0.069332 4 N -0.033016 -0.014596 0.000811 -0.000056 0.021504 -0.215386 5 C 0.169834 -0.748512 -0.008572 0.006119 0.468866 -0.361914 6 C -1.183009 0.440416 0.052297 -0.019586 -0.619928 -0.037165 7 C 7.925586 -0.099792 -0.122148 -0.053016 0.353137 -1.323668 8 C -0.099792 5.869684 0.452977 -0.028093 -0.556865 0.819109 9 O -0.122148 0.452977 8.153388 0.286048 -0.315687 0.000344 10 H -0.053016 -0.028093 0.286048 0.403220 0.087540 -0.001977 11 C 0.353137 -0.556865 -0.315687 0.087540 6.453061 -0.459972 12 C -1.323668 0.819109 0.000344 -0.001977 -0.459972 7.922567 13 H -0.011426 0.029068 -0.000539 0.000032 -0.057722 0.541904 14 H 0.027033 -0.114936 0.003116 -0.000208 0.499651 -0.093228 15 H 0.537898 -0.152025 -0.005302 0.008403 0.015644 -0.022235 16 H -0.040236 0.037798 -0.000763 -0.000092 -0.017034 0.006543 17 H 0.003079 -0.002235 -0.000006 0.000000 0.001720 -0.062017 18 H -0.000769 0.000201 -0.000000 -0.000000 -0.000415 0.000217 19 H -0.002001 0.000084 -0.000000 -0.000000 0.000021 0.003125 20 H 0.001127 -0.000017 0.000000 0.000000 -0.000028 0.000279 13 14 15 16 17 18 1 C -0.000096 -0.000016 0.000016 -0.003570 0.019455 0.410952 2 C 0.004029 -0.000398 -0.000201 -0.000434 -0.036487 -0.036768 3 O -0.000090 -0.000011 -0.000147 -0.028914 0.007171 -0.001648 4 N 0.004652 -0.001215 -0.000780 0.005419 0.374026 -0.001142 5 C -0.159815 0.046065 0.044905 -0.146036 -0.024420 -0.008893 6 C -0.005936 -0.017620 -0.079559 0.522539 0.039077 0.003614 7 C -0.011426 0.027033 0.537898 -0.040236 0.003079 -0.000769 8 C 0.029068 -0.114936 -0.152025 0.037798 -0.002235 0.000201 9 O -0.000539 0.003116 -0.005302 -0.000763 -0.000006 -0.000000 10 H 0.000032 -0.000208 0.008403 -0.000092 0.000000 -0.000000 11 C -0.057722 0.499651 0.015644 -0.017034 0.001720 -0.000415 12 C 0.541904 -0.093228 -0.022235 0.006543 -0.062017 0.000217 13 H 0.544318 -0.005790 0.000094 -0.000399 0.004422 -0.000009 14 H -0.005790 0.551061 -0.000361 0.000101 -0.000020 0.000000 15 H 0.000094 -0.000361 0.557025 -0.005849 0.000032 -0.000000 16 H -0.000399 0.000101 -0.005849 0.549622 -0.000412 0.000016 17 H 0.004422 -0.000020 0.000032 -0.000412 0.406624 0.000533 18 H -0.000009 0.000000 -0.000000 0.000016 0.000533 0.522319 19 H 0.000013 0.000000 0.000000 0.000070 0.002751 -0.024312 20 H 0.000001 0.000000 0.000001 -0.000058 -0.000397 -0.023163 19 20 1 C 0.393196 0.443516 2 C -0.053508 -0.061037 3 O 0.003692 0.000162 4 N 0.012132 -0.000839 5 C 0.018683 -0.003418 6 C -0.004408 0.001083 7 C -0.002001 0.001127 8 C 0.000084 -0.000017 9 O -0.000000 0.000000 10 H -0.000000 0.000000 11 C 0.000021 -0.000028 12 C 0.003125 0.000279 13 H 0.000013 0.000001 14 H 0.000000 0.000000 15 H 0.000000 0.000001 16 H 0.000070 -0.000058 17 H 0.002751 -0.000397 18 H -0.024312 -0.023163 19 H 0.537276 -0.026460 20 H -0.026460 0.519604 Mulliken charges: 1 1 C -0.580625 2 C 0.536493 3 O -0.581703 4 N -0.334464 5 C 0.766546 6 C -0.192656 7 C -0.205033 8 C 0.083020 9 O -0.497025 10 H 0.311655 11 C 0.068692 12 C -0.534752 13 H 0.113289 14 H 0.106775 15 H 0.102442 16 H 0.121688 17 H 0.267103 18 H 0.159269 19 H 0.139645 20 H 0.149644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.132068 2 C 0.536493 3 O -0.581703 4 N -0.067362 5 C 0.766546 6 C -0.070968 7 C -0.102591 8 C 0.083020 9 O -0.185370 11 C 0.175468 12 C -0.421464 Electronic spatial extent (au): = 2110.2951 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3146 Y= 2.4500 Z= -2.4096 Tot= 3.6793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9276 YY= -57.2346 ZZ= -68.5176 XY= -15.4724 XZ= 3.5542 YZ= 3.1176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9657 YY= 3.6587 ZZ= -7.6243 XY= -15.4724 XZ= 3.5542 YZ= 3.1176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9663 YYY= 5.5305 ZZZ= 0.5539 XYY= 21.7687 XXY= -12.1999 XXZ= -12.8074 XZZ= -4.2273 YZZ= 1.2256 YYZ= -5.6791 XYZ= -0.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2124.6500 YYYY= -373.8163 ZZZZ= -116.0958 XXXY= -164.8762 XXXZ= -4.4230 YYYX= -50.1737 YYYZ= 7.6520 ZZZX= 1.6949 ZZZY= -2.9163 XXYY= -374.8161 XXZZ= -402.9024 YYZZ= -92.6439 XXYZ= 20.0471 YYXZ= 14.5325 ZZXY= -11.8173 N-N= 5.821441546946D+02 E-N=-2.368823627498D+03 KE= 5.140139123977D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012581492 0.003437973 0.001178044 2 6 0.004132661 -0.002673740 -0.016716232 3 8 0.032441871 -0.004243320 0.002413455 4 7 0.025011439 0.004962784 0.009131905 5 6 -0.007000105 -0.001995243 0.004352051 6 6 0.001695161 0.008438311 0.005061182 7 6 0.000324428 0.000149062 -0.004181137 8 6 0.010057516 0.006641824 0.001913792 9 8 -0.010847398 -0.006965362 0.015105674 10 1 -0.000060661 -0.000698163 -0.007666603 11 6 -0.005256679 -0.001347118 0.009224824 12 6 0.001664764 0.001091450 -0.002737252 13 1 -0.001644234 -0.001703691 -0.000952306 14 1 -0.001242867 -0.000593800 0.002257736 15 1 0.001791999 0.001904646 0.001545112 16 1 -0.002829141 0.000311507 0.004138129 17 1 -0.034065641 -0.002630589 -0.018606669 18 1 -0.000179642 -0.000773492 -0.001735648 19 1 -0.000542111 -0.001657610 -0.005504437 20 1 -0.000869868 -0.001655430 0.001778381 ------------------------------------------------------------------- Cartesian Forces: Max 0.034065641 RMS 0.008951766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051217415 RMS 0.011657869 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00674 0.01357 0.01676 0.02029 0.02072 Eigenvalues --- 0.02225 0.02245 0.02255 0.02277 0.02279 Eigenvalues --- 0.02295 0.02296 0.02310 0.02311 0.02382 Eigenvalues --- 0.07485 0.07486 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22979 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31661 Eigenvalues --- 0.34804 0.34807 0.34811 0.35985 0.35995 Eigenvalues --- 0.35999 0.36000 0.43450 0.43712 0.45422 Eigenvalues --- 0.47687 0.47703 0.48191 0.48938 0.53013 Eigenvalues --- 0.53385 0.53992 0.55487 0.98594 RFO step: Lambda=-3.90058678D-02 EMin= 6.74222160D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.20744700 RMS(Int)= 0.01148629 Iteration 2 RMS(Cart)= 0.03662966 RMS(Int)= 0.00056423 Iteration 3 RMS(Cart)= 0.00086367 RMS(Int)= 0.00041214 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00041214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84769 0.00428 0.00000 0.01038 0.01038 2.85808 R2 2.05989 0.00131 0.00000 0.00291 0.00291 2.06280 R3 2.05994 0.00149 0.00000 0.00333 0.00333 2.06327 R4 2.05983 -0.00208 0.00000 -0.00464 -0.00464 2.05520 R5 2.29207 0.02930 0.00000 0.02466 0.02466 2.31673 R6 2.54702 0.02871 0.00000 0.04169 0.04169 2.58871 R7 2.64789 0.02841 0.00000 0.04968 0.04968 2.69757 R8 1.83296 0.03889 0.00000 0.05856 0.05856 1.89151 R9 2.62383 0.01249 0.00000 0.02138 0.02143 2.64526 R10 2.62383 0.00776 0.00000 0.01316 0.01322 2.63705 R11 2.60955 0.00870 0.00000 0.01450 0.01448 2.62403 R12 2.04081 -0.00406 0.00000 -0.00878 -0.00878 2.03204 R13 2.62132 0.00828 0.00000 0.01365 0.01358 2.63490 R14 2.04104 0.00300 0.00000 0.00650 0.00650 2.04754 R15 2.56942 0.00683 0.00000 0.01034 0.01034 2.57976 R16 2.62141 0.00025 0.00000 -0.00005 -0.00009 2.62131 R17 1.82739 -0.00324 0.00000 -0.00482 -0.00482 1.82257 R18 2.60951 0.00938 0.00000 0.01500 0.01502 2.62453 R19 2.04083 0.00237 0.00000 0.00511 0.00511 2.04594 R20 2.04089 0.00252 0.00000 0.00545 0.00545 2.04634 A1 1.91063 0.00057 0.00000 0.00065 0.00053 1.91117 A2 1.91063 0.00839 0.00000 0.03889 0.03883 1.94946 A3 1.91066 -0.00326 0.00000 -0.01482 -0.01485 1.89581 A4 1.91055 -0.00394 0.00000 -0.01565 -0.01579 1.89476 A5 1.91067 -0.00060 0.00000 -0.00767 -0.00776 1.90292 A6 1.91064 -0.00116 0.00000 -0.00140 -0.00137 1.90927 A7 2.09442 -0.00108 0.00000 -0.00322 -0.00342 2.09100 A8 2.09435 -0.03023 0.00000 -0.09023 -0.09047 2.00389 A9 2.09441 0.03131 0.00000 0.09344 0.09316 2.18757 A10 2.09434 0.05122 0.00000 0.17055 0.17024 2.26457 A11 2.09445 -0.02482 0.00000 -0.08184 -0.08216 2.01229 A12 2.09440 -0.02640 0.00000 -0.08872 -0.08903 2.00536 A13 2.09463 0.02716 0.00000 0.08084 0.08042 2.17505 A14 2.09461 -0.01699 0.00000 -0.05090 -0.05117 2.04344 A15 2.09394 -0.01017 0.00000 -0.02995 -0.03006 2.06389 A16 2.09403 0.00168 0.00000 0.00636 0.00640 2.10043 A17 2.09457 0.00166 0.00000 0.00765 0.00762 2.10218 A18 2.09458 -0.00334 0.00000 -0.01405 -0.01410 2.08048 A19 2.09471 0.00363 0.00000 0.01163 0.01156 2.10627 A20 2.09419 -0.00160 0.00000 -0.00486 -0.00483 2.08936 A21 2.09428 -0.00204 0.00000 -0.00677 -0.00674 2.08754 A22 2.09417 0.01264 0.00000 0.03864 0.03868 2.13286 A23 2.09495 -0.00295 0.00000 -0.01062 -0.01073 2.08421 A24 2.09407 -0.00969 0.00000 -0.02801 -0.02797 2.06610 A25 1.98976 -0.01276 0.00000 -0.05532 -0.05532 1.93444 A26 2.09466 -0.00043 0.00000 -0.00379 -0.00381 2.09085 A27 2.09433 -0.00099 0.00000 -0.00332 -0.00331 2.09102 A28 2.09420 0.00142 0.00000 0.00711 0.00712 2.10132 A29 2.09408 0.00825 0.00000 0.02637 0.02645 2.12053 A30 2.09453 -0.00392 0.00000 -0.01229 -0.01233 2.08220 A31 2.09457 -0.00433 0.00000 -0.01408 -0.01413 2.08045 D1 1.57087 -0.00240 0.00000 -0.03084 -0.03035 1.54052 D2 -1.57073 0.00002 0.00000 0.00897 0.00844 -1.56229 D3 -2.61802 -0.00174 0.00000 -0.02579 -0.02521 -2.64324 D4 0.52357 0.00069 0.00000 0.01402 0.01357 0.53714 D5 -0.52360 -0.00002 0.00000 -0.01276 -0.01229 -0.53589 D6 2.61800 0.00241 0.00000 0.02705 0.02649 2.64449 D7 -3.04954 -0.00201 0.00000 -0.03223 -0.03299 -3.08253 D8 0.09202 0.00142 0.00000 0.01769 0.01700 0.10902 D9 0.09205 0.00042 0.00000 0.00758 0.00827 0.10032 D10 -3.04957 0.00385 0.00000 0.05750 0.05826 -2.99131 D11 0.58042 0.00790 0.00000 0.11908 0.11938 0.69979 D12 -2.56154 0.00491 0.00000 0.07594 0.07555 -2.48598 D13 -2.56115 0.00447 0.00000 0.06916 0.06955 -2.49160 D14 0.58008 0.00148 0.00000 0.02602 0.02572 0.60581 D15 3.14115 -0.00164 0.00000 -0.02365 -0.02503 3.11612 D16 0.00452 -0.00095 0.00000 -0.01420 -0.01521 -0.01069 D17 -0.00008 0.00135 0.00000 0.01948 0.01927 0.01919 D18 -3.13671 0.00204 0.00000 0.02892 0.02909 -3.10762 D19 3.14157 0.00174 0.00000 0.02504 0.02320 -3.11841 D20 0.00086 0.00191 0.00000 0.02754 0.02604 0.02690 D21 -0.00038 -0.00124 0.00000 -0.01806 -0.01771 -0.01810 D22 -3.14109 -0.00107 0.00000 -0.01556 -0.01488 3.12722 D23 0.00014 -0.00044 0.00000 -0.00631 -0.00665 -0.00651 D24 3.14125 -0.00005 0.00000 -0.00078 -0.00079 3.14046 D25 3.13677 -0.00111 0.00000 -0.01570 -0.01629 3.12048 D26 -0.00531 -0.00072 0.00000 -0.01017 -0.01043 -0.01573 D27 -3.14158 -0.00010 0.00000 -0.00135 -0.00109 3.14051 D28 0.00027 -0.00058 0.00000 -0.00828 -0.00816 -0.00789 D29 0.00049 -0.00049 0.00000 -0.00688 -0.00695 -0.00645 D30 -3.14084 -0.00097 0.00000 -0.01381 -0.01401 3.12833 D31 0.00000 -0.00026 0.00000 -0.00372 -0.00375 -0.00375 D32 3.14133 0.00022 0.00000 0.00321 0.00325 -3.13861 D33 -0.00073 0.00068 0.00000 0.00971 0.00985 0.00911 D34 3.14124 0.00058 0.00000 0.00836 0.00820 -3.13375 D35 3.14112 0.00020 0.00000 0.00277 0.00304 -3.13902 D36 -0.00010 0.00010 0.00000 0.00142 0.00139 0.00130 D37 0.00079 0.00023 0.00000 0.00349 0.00325 0.00404 D38 3.14150 0.00006 0.00000 0.00098 0.00042 -3.14127 D39 -3.14118 0.00033 0.00000 0.00483 0.00491 -3.13628 D40 -0.00048 0.00016 0.00000 0.00233 0.00208 0.00160 Item Value Threshold Converged? Maximum Force 0.051217 0.000450 NO RMS Force 0.011658 0.000300 NO Maximum Displacement 0.742318 0.001800 NO RMS Displacement 0.234777 0.001200 NO Predicted change in Energy=-2.162032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185350 -0.075394 -0.108641 2 6 0 0.156968 -0.042126 1.364163 3 8 0 1.325590 -0.143406 1.720596 4 7 0 -0.921558 0.056547 2.202991 5 6 0 -0.964151 0.176968 3.624756 6 6 0 -0.087982 0.962399 4.382979 7 6 0 -0.229014 1.038494 5.762278 8 6 0 -1.247068 0.342429 6.412825 9 8 0 -1.413536 0.393985 7.766806 10 1 0 -0.744753 0.957507 8.173447 11 6 0 -2.131004 -0.425025 5.668629 12 6 0 -1.987002 -0.500829 4.289355 13 1 0 -2.682654 -1.102532 3.717825 14 1 0 -2.928277 -0.962262 6.166526 15 1 0 0.455591 1.648750 6.339252 16 1 0 0.693439 1.524498 3.903698 17 1 0 -1.816236 -0.002693 1.758092 18 1 0 -0.340583 -1.109017 -0.423430 19 1 0 -1.091551 0.493758 -0.325359 20 1 0 0.647295 0.344481 -0.668286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512429 0.000000 3 O 2.373537 1.225960 0.000000 4 N 2.429619 1.369886 2.307024 0.000000 5 C 3.822103 2.532823 2.995226 1.427492 0.000000 6 C 4.610982 3.190975 3.210806 2.503551 1.399813 7 C 5.975813 4.545342 4.488750 3.756643 2.419019 8 C 6.620524 5.254349 5.373231 4.232067 2.807267 9 O 7.984449 6.606854 6.659449 5.595709 4.172005 10 H 8.364975 6.941089 6.865684 6.040641 4.620386 11 C 6.106117 4.889771 5.254933 3.702070 2.429272 12 C 4.771720 3.655648 4.207082 2.408060 1.395466 13 H 4.683309 3.837661 4.579832 2.596083 2.144536 14 H 6.905642 5.781702 6.207430 4.557905 3.408259 15 H 6.705133 5.263055 5.029980 4.641154 3.398574 16 H 4.408037 3.031724 2.819122 2.766858 2.154356 17 H 2.479873 2.012529 3.145199 1.000946 2.059796 18 H 1.091588 2.140398 2.881907 2.931579 4.293065 19 H 1.091833 2.168054 3.230245 2.571498 3.964845 20 H 1.087564 2.126202 2.530786 3.284575 4.588576 6 7 8 9 10 6 C 0.000000 7 C 1.388577 0.000000 8 C 2.418288 1.394328 0.000000 9 O 3.678379 2.415909 1.365151 0.000000 10 H 3.846949 2.467039 1.931433 0.964460 0.000000 11 C 2.784202 2.401713 1.387139 2.363871 3.179182 12 C 2.399183 2.762162 2.401606 3.636238 4.330831 13 H 3.382114 3.845013 3.378142 4.499386 5.277479 14 H 3.866863 3.384148 2.142275 2.587420 3.532849 15 H 2.143258 1.083511 2.147309 2.665705 2.298459 16 H 1.075307 2.131066 3.385051 4.543238 4.540995 17 H 3.287598 4.431348 4.702084 6.035244 6.574712 18 H 5.239861 6.548835 7.047183 8.395845 8.850998 19 H 4.836861 6.172522 6.741677 8.099183 8.518511 20 H 5.141764 6.527000 7.330126 8.683332 8.971613 11 12 13 14 15 11 C 0.000000 12 C 1.388842 0.000000 13 H 2.137515 1.082878 0.000000 14 H 1.082667 2.150044 2.464983 0.000000 15 H 3.382419 3.845651 4.928490 4.277591 0.000000 16 H 3.859159 3.381634 4.281803 4.941780 2.450293 17 H 3.945851 2.585457 2.408501 4.646686 5.373592 18 H 6.386442 5.029009 4.757660 7.081328 7.346635 19 H 6.152440 4.804854 4.628940 6.902037 6.938638 20 H 6.961866 5.677347 5.693889 7.823486 7.130460 16 17 18 19 20 16 H 0.000000 17 H 3.637913 0.000000 18 H 5.169975 2.856666 0.000000 19 H 4.704629 2.261062 1.772698 0.000000 20 H 4.722034 3.475173 1.774405 1.778614 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976173 0.392263 -0.223344 2 6 0 -2.627151 -0.196440 0.124522 3 8 0 -2.564580 -1.249920 0.748417 4 7 0 -1.552584 0.557746 -0.266751 5 6 0 -0.156196 0.280510 -0.161996 6 6 0 0.425094 -0.972472 -0.389189 7 6 0 1.800563 -1.135817 -0.291476 8 6 0 2.624412 -0.056613 0.025925 9 8 0 3.979684 -0.182222 0.131258 10 1 0 4.254107 -1.091253 -0.037673 11 6 0 2.059774 1.192859 0.236068 12 6 0 0.683646 1.353452 0.139306 13 1 0 0.253148 2.333179 0.304931 14 1 0 2.694278 2.036753 0.475680 15 1 0 2.239529 -2.110499 -0.468401 16 1 0 -0.185935 -1.816566 -0.654583 17 1 0 -1.776510 1.455200 -0.649279 18 1 0 -4.314774 1.034314 0.591938 19 1 0 -3.933556 0.986039 -1.138611 20 1 0 -4.686851 -0.420700 -0.353053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6070664 0.5297997 0.4778062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 569.1797431735 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.976173 0.392263 -0.223344 2 C 2 1.9255 1.100 -2.627151 -0.196440 0.124522 3 O 3 1.7500 1.100 -2.564580 -1.249920 0.748417 4 N 4 1.8300 1.100 -1.552584 0.557746 -0.266751 5 C 5 1.9255 1.100 -0.156196 0.280510 -0.161996 6 C 6 1.9255 1.100 0.425094 -0.972472 -0.389189 7 C 7 1.9255 1.100 1.800563 -1.135817 -0.291476 8 C 8 1.9255 1.100 2.624412 -0.056613 0.025925 9 O 9 1.7500 1.100 3.979684 -0.182222 0.131258 10 H 10 1.4430 1.100 4.254107 -1.091253 -0.037673 11 C 11 1.9255 1.100 2.059774 1.192859 0.236068 12 C 12 1.9255 1.100 0.683646 1.353452 0.139306 13 H 13 1.4430 1.100 0.253148 2.333179 0.304931 14 H 14 1.4430 1.100 2.694278 2.036753 0.475680 15 H 15 1.4430 1.100 2.239529 -2.110499 -0.468401 16 H 16 1.4430 1.100 -0.185935 -1.816566 -0.654583 17 H 17 1.4430 1.100 -1.776510 1.455200 -0.649279 18 H 18 1.4430 1.100 -4.314774 1.034314 0.591938 19 H 19 1.4430 1.100 -3.933556 0.986039 -1.138611 20 H 20 1.4430 1.100 -4.686851 -0.420700 -0.353053 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.97D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999955 0.005822 0.007379 0.001069 Ang= 1.08 deg. 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= 8447052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1021 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1567 1509. Error on total polarization charges = 0.01534 SCF Done: E(RB3LYP) = -515.661529001 A.U. after 14 cycles NFock= 14 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006080036 0.003062931 0.000594535 2 6 -0.000020046 -0.004246976 -0.002172233 3 8 -0.000341625 0.003622752 0.010084202 4 7 0.011949625 0.006449416 0.004177140 5 6 0.000434960 -0.003666921 0.000843591 6 6 -0.002900439 -0.003421099 -0.005282575 7 6 -0.000047763 -0.000740135 0.000278408 8 6 0.005113972 0.003901895 -0.001073303 9 8 -0.003435838 -0.002329583 0.003031781 10 1 0.001126619 0.000750847 -0.000884522 11 6 -0.003130241 -0.001341521 -0.002199396 12 6 -0.000433639 -0.001322415 0.001422780 13 1 -0.000282688 -0.000898395 -0.000113270 14 1 -0.000178095 0.000028807 0.000166057 15 1 0.000699796 0.000583930 -0.000088920 16 1 0.003501376 0.001339654 -0.002741729 17 1 -0.006894157 0.000722780 -0.003365024 18 1 0.000427374 -0.000588262 -0.000565875 19 1 0.000280355 -0.001165693 -0.001751661 20 1 0.000210489 -0.000742012 -0.000359987 ------------------------------------------------------------------- Cartesian Forces: Max 0.011949625 RMS 0.003240404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011992678 RMS 0.003318480 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.81D-03 DEPred=-2.16D-02 R= 4.54D-01 Trust test= 4.54D-01 RLast= 3.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.01424 0.01761 0.02045 0.02119 Eigenvalues --- 0.02225 0.02248 0.02255 0.02277 0.02282 Eigenvalues --- 0.02296 0.02297 0.02310 0.02311 0.02406 Eigenvalues --- 0.07230 0.07536 0.15808 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.21999 0.22832 0.23095 0.24065 Eigenvalues --- 0.24331 0.24978 0.24999 0.31567 0.34096 Eigenvalues --- 0.34802 0.34808 0.34853 0.35965 0.35991 Eigenvalues --- 0.35998 0.36681 0.43580 0.43847 0.47015 Eigenvalues --- 0.47574 0.47803 0.48563 0.49397 0.51850 Eigenvalues --- 0.53046 0.54005 0.58133 0.98042 RFO step: Lambda=-3.20244729D-03 EMin= 6.74240641D-03 Quartic linear search produced a step of -0.26342. Iteration 1 RMS(Cart)= 0.09690165 RMS(Int)= 0.00532697 Iteration 2 RMS(Cart)= 0.00623557 RMS(Int)= 0.00031586 Iteration 3 RMS(Cart)= 0.00002720 RMS(Int)= 0.00031529 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85808 0.00318 -0.00274 0.01107 0.00833 2.86641 R2 2.06280 0.00066 -0.00077 0.00245 0.00168 2.06448 R3 2.06327 -0.00049 -0.00088 0.00018 -0.00070 2.06256 R4 2.05520 0.00006 0.00122 -0.00156 -0.00034 2.05486 R5 2.31673 0.00231 -0.00650 0.01179 0.00530 2.32203 R6 2.58871 -0.00791 -0.01098 0.00575 -0.00523 2.58348 R7 2.69757 -0.00723 -0.01309 0.00719 -0.00590 2.69167 R8 1.89151 0.00762 -0.01543 0.03319 0.01776 1.90928 R9 2.64526 -0.00531 -0.00565 -0.00045 -0.00609 2.63917 R10 2.63705 0.00096 -0.00348 0.00632 0.00283 2.63988 R11 2.62403 0.00021 -0.00382 0.00565 0.00185 2.62588 R12 2.03204 0.00447 0.00231 0.00588 0.00819 2.04023 R13 2.63490 0.00069 -0.00358 0.00648 0.00290 2.63780 R14 2.04754 0.00072 -0.00171 0.00385 0.00214 2.04968 R15 2.57976 0.00235 -0.00272 0.00727 0.00454 2.58430 R16 2.62131 0.00425 0.00002 0.00694 0.00695 2.62827 R17 1.82257 0.00085 0.00127 -0.00072 0.00055 1.82312 R18 2.62453 -0.00094 -0.00396 0.00457 0.00060 2.62513 R19 2.04594 0.00019 -0.00135 0.00227 0.00092 2.04686 R20 2.04634 0.00074 -0.00144 0.00350 0.00207 2.04841 A1 1.91117 -0.00046 -0.00014 -0.00292 -0.00304 1.90813 A2 1.94946 0.00318 -0.01023 0.02664 0.01640 1.96586 A3 1.89581 -0.00013 0.00391 -0.00500 -0.00111 1.89471 A4 1.89476 -0.00113 0.00416 -0.00919 -0.00500 1.88976 A5 1.90292 -0.00084 0.00204 -0.00861 -0.00656 1.89635 A6 1.90927 -0.00069 0.00036 -0.00161 -0.00130 1.90797 A7 2.09100 0.01088 0.00090 0.03157 0.03124 2.12224 A8 2.00389 0.00115 0.02383 -0.02616 -0.00350 2.00038 A9 2.18757 -0.01199 -0.02454 -0.00251 -0.02817 2.15940 A10 2.26457 -0.01095 -0.04484 0.01930 -0.02564 2.23893 A11 2.01229 0.00569 0.02164 -0.00717 0.01438 2.02667 A12 2.00536 0.00524 0.02345 -0.01119 0.01216 2.01752 A13 2.17505 -0.01192 -0.02118 -0.00675 -0.02816 2.14688 A14 2.04344 0.00768 0.01348 0.00613 0.01938 2.06282 A15 2.06389 0.00426 0.00792 0.00194 0.00959 2.07347 A16 2.10043 -0.00056 -0.00169 -0.00077 -0.00250 2.09793 A17 2.10218 -0.00067 -0.00201 -0.00075 -0.00279 2.09939 A18 2.08048 0.00123 0.00372 0.00171 0.00539 2.08586 A19 2.10627 -0.00100 -0.00304 0.00077 -0.00228 2.10399 A20 2.08936 -0.00007 0.00127 -0.00271 -0.00143 2.08793 A21 2.08754 0.00107 0.00178 0.00194 0.00372 2.09126 A22 2.13286 0.00185 -0.01019 0.01766 0.00748 2.14033 A23 2.08421 0.00057 0.00283 -0.00033 0.00244 2.08665 A24 2.06610 -0.00242 0.00737 -0.01728 -0.00991 2.05619 A25 1.93444 -0.00251 0.01457 -0.02711 -0.01254 1.92191 A26 2.09085 -0.00071 0.00100 -0.00172 -0.00079 2.09006 A27 2.09102 0.00025 0.00087 -0.00109 -0.00020 2.09082 A28 2.10132 0.00046 -0.00187 0.00281 0.00096 2.10227 A29 2.12053 -0.00255 -0.00697 0.00060 -0.00644 2.11410 A30 2.08220 0.00154 0.00325 0.00118 0.00444 2.08663 A31 2.08045 0.00101 0.00372 -0.00175 0.00198 2.08243 D1 1.54052 -0.00032 0.00799 0.03082 0.03936 1.57988 D2 -1.56229 -0.00102 -0.00222 -0.04658 -0.04933 -1.61162 D3 -2.64324 -0.00000 0.00664 0.03446 0.04162 -2.60162 D4 0.53714 -0.00070 -0.00358 -0.04293 -0.04708 0.49006 D5 -0.53589 0.00104 0.00324 0.04589 0.04969 -0.48620 D6 2.64449 0.00035 -0.00698 -0.03151 -0.03901 2.60548 D7 -3.08253 -0.00155 0.00869 -0.01058 -0.00270 -3.08523 D8 0.10902 -0.00137 -0.00448 -0.03490 -0.04022 0.06880 D9 0.10032 -0.00290 -0.00218 -0.09373 -0.09507 0.00525 D10 -2.99131 -0.00272 -0.01535 -0.11805 -0.13260 -3.12391 D11 0.69979 -0.00121 -0.03145 -0.12638 -0.15778 0.54201 D12 -2.48598 -0.00076 -0.01990 -0.09051 -0.11042 -2.59640 D13 -2.49160 -0.00138 -0.01832 -0.10205 -0.12036 -2.61196 D14 0.60581 -0.00093 -0.00678 -0.06618 -0.07300 0.53281 D15 3.11612 0.00021 0.00659 0.01482 0.02124 3.13736 D16 -0.01069 -0.00020 0.00401 0.00026 0.00414 -0.00656 D17 0.01919 -0.00032 -0.00508 -0.02153 -0.02662 -0.00743 D18 -3.10762 -0.00072 -0.00766 -0.03609 -0.04372 3.13184 D19 -3.11841 0.00072 -0.00611 -0.00071 -0.00702 -3.12543 D20 0.02690 0.00036 -0.00686 -0.01144 -0.01847 0.00843 D21 -0.01810 0.00070 0.00467 0.03256 0.03730 0.01920 D22 3.12722 0.00034 0.00392 0.02183 0.02585 -3.13012 D23 -0.00651 -0.00014 0.00175 -0.00133 0.00035 -0.00617 D24 3.14046 -0.00004 0.00021 -0.00045 -0.00029 3.14017 D25 3.12048 0.00024 0.00429 0.01303 0.01725 3.13773 D26 -0.01573 0.00034 0.00275 0.01390 0.01662 0.00088 D27 3.14051 0.00013 0.00029 0.00461 0.00487 -3.13781 D28 -0.00789 0.00031 0.00215 0.01400 0.01619 0.00830 D29 -0.00645 0.00002 0.00183 0.00372 0.00548 -0.00097 D30 3.12833 0.00020 0.00369 0.01312 0.01681 -3.13804 D31 -0.00375 0.00010 0.00099 0.00495 0.00593 0.00218 D32 -3.13861 -0.00009 -0.00085 -0.00441 -0.00526 3.13932 D33 0.00911 0.00005 -0.00259 -0.00331 -0.00583 0.00328 D34 -3.13375 -0.00018 -0.00216 -0.01051 -0.01261 3.13683 D35 -3.13902 0.00024 -0.00080 0.00586 0.00502 -3.13401 D36 0.00130 0.00001 -0.00037 -0.00134 -0.00176 -0.00046 D37 0.00404 -0.00060 -0.00086 -0.02040 -0.02125 -0.01721 D38 -3.14127 -0.00024 -0.00011 -0.00967 -0.00982 3.13209 D39 -3.13628 -0.00037 -0.00129 -0.01316 -0.01443 3.13248 D40 0.00160 -0.00001 -0.00055 -0.00243 -0.00300 -0.00140 Item Value Threshold Converged? Maximum Force 0.011993 0.000450 NO RMS Force 0.003318 0.000300 NO Maximum Displacement 0.506390 0.001800 NO RMS Displacement 0.098715 0.001200 NO Predicted change in Energy=-7.958545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158162 -0.069325 -0.091403 2 6 0 0.145738 0.014899 1.392292 3 8 0 1.296662 0.124564 1.808477 4 7 0 -0.957246 0.020603 2.200009 5 6 0 -1.012561 0.153205 3.617116 6 6 0 -0.080793 0.892549 4.348994 7 6 0 -0.193400 0.987090 5.730748 8 6 0 -1.239773 0.352699 6.402379 9 8 0 -1.393858 0.421036 7.759506 10 1 0 -0.691352 0.957094 8.146640 11 6 0 -2.169822 -0.387435 5.680168 12 6 0 -2.046576 -0.491353 4.300395 13 1 0 -2.770323 -1.077305 3.745557 14 1 0 -2.980785 -0.884958 6.197884 15 1 0 0.536196 1.562656 6.290093 16 1 0 0.733164 1.392910 3.846265 17 1 0 -1.848088 -0.093340 1.737174 18 1 0 -0.156858 -1.116759 -0.401863 19 1 0 -1.127652 0.362142 -0.346773 20 1 0 0.623655 0.455558 -0.635154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516839 0.000000 3 O 2.400760 1.228764 0.000000 4 N 2.428413 1.367118 2.290023 0.000000 5 C 3.812168 2.512096 2.933344 1.424371 0.000000 6 C 4.544041 3.092518 2.990219 2.479233 1.396591 7 C 5.917321 4.458965 4.283509 3.739475 2.415332 8 C 6.596756 5.209099 5.252569 4.224928 2.801627 9 O 7.962673 6.563285 6.537702 5.590973 4.168515 10 H 8.318845 6.870929 6.694597 6.025789 4.611508 11 C 6.120375 4.889741 5.221939 3.707875 2.426464 12 C 4.799177 3.676900 4.215003 2.420818 1.396966 13 H 4.749912 3.903099 4.662310 2.623236 2.149507 14 H 6.941727 5.803326 6.211488 4.571406 3.407646 15 H 6.623366 5.151355 4.767736 4.619208 3.395586 16 H 4.293929 2.875060 2.465525 2.729629 2.153354 17 H 2.490003 2.026327 3.153096 1.010346 2.071972 18 H 1.092477 2.142711 2.922192 2.950246 4.300840 19 H 1.091462 2.183220 3.252513 2.575226 3.971060 20 H 1.087385 2.129114 2.556135 3.275147 4.566226 6 7 8 9 10 6 C 0.000000 7 C 1.389555 0.000000 8 C 2.418897 1.395864 0.000000 9 O 3.684841 2.424330 1.367555 0.000000 10 H 3.846955 2.466859 1.925748 0.964752 0.000000 11 C 2.788265 2.407928 1.390819 2.362073 3.174447 12 C 2.404548 2.768748 2.404515 3.636474 4.327613 13 H 3.387925 3.852693 3.383223 4.500163 5.275456 14 H 3.871418 3.390029 2.145865 2.581205 3.525948 15 H 2.144198 1.084644 2.151898 2.680966 2.306588 16 H 1.079641 2.138804 3.392379 4.558751 4.551088 17 H 3.304075 4.455777 4.725795 6.061302 6.597174 18 H 5.158851 6.483551 7.044836 8.396602 8.812687 19 H 4.840194 6.180586 6.750090 8.110863 8.525397 20 H 5.052618 6.440094 7.280784 8.633763 8.893857 11 12 13 14 15 11 C 0.000000 12 C 1.389158 0.000000 13 H 2.139917 1.083972 0.000000 14 H 1.083153 2.151310 2.468845 0.000000 15 H 3.390780 3.853383 4.937320 4.285845 0.000000 16 H 3.867836 3.388752 4.287952 4.950981 2.457621 17 H 3.967015 2.601522 2.419154 4.669860 5.399648 18 H 6.447870 5.106212 4.902331 7.182266 7.241675 19 H 6.162143 4.813424 4.638700 6.915337 6.946770 20 H 6.956827 5.690907 5.749729 7.840879 7.013727 16 17 18 19 20 16 H 0.000000 17 H 3.649667 0.000000 18 H 5.013699 2.912580 0.000000 19 H 4.701776 2.251517 1.769923 0.000000 20 H 4.579710 3.469689 1.770821 1.777348 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974281 0.387483 -0.152667 2 6 0 -2.602562 -0.199081 0.121430 3 8 0 -2.465504 -1.340109 0.556321 4 7 0 -1.557450 0.616952 -0.211502 5 6 0 -0.162453 0.338756 -0.137850 6 6 0 0.368211 -0.941411 -0.311154 7 6 0 1.740353 -1.145928 -0.232037 8 6 0 2.603992 -0.077158 0.013510 9 8 0 3.960604 -0.229101 0.095516 10 1 0 4.199789 -1.153713 -0.040967 11 6 0 2.082253 1.199996 0.189699 12 6 0 0.708982 1.398814 0.123668 13 1 0 0.309368 2.395628 0.270860 14 1 0 2.748534 2.031385 0.384845 15 1 0 2.142367 -2.144264 -0.366806 16 1 0 -0.284085 -1.779518 -0.505351 17 1 0 -1.801633 1.539468 -0.543371 18 1 0 -4.334720 0.898257 0.743268 19 1 0 -3.967876 1.104041 -0.975948 20 1 0 -4.657365 -0.425091 -0.388305 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5926100 0.5421934 0.4812840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 570.9108350103 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.974281 0.387483 -0.152667 2 C 2 1.9255 1.100 -2.602562 -0.199081 0.121430 3 O 3 1.7500 1.100 -2.465504 -1.340109 0.556321 4 N 4 1.8300 1.100 -1.557450 0.616952 -0.211502 5 C 5 1.9255 1.100 -0.162453 0.338756 -0.137850 6 C 6 1.9255 1.100 0.368211 -0.941411 -0.311154 7 C 7 1.9255 1.100 1.740353 -1.145928 -0.232037 8 C 8 1.9255 1.100 2.603992 -0.077158 0.013510 9 O 9 1.7500 1.100 3.960604 -0.229101 0.095516 10 H 10 1.4430 1.100 4.199789 -1.153713 -0.040967 11 C 11 1.9255 1.100 2.082253 1.199996 0.189699 12 C 12 1.9255 1.100 0.708982 1.398814 0.123668 13 H 13 1.4430 1.100 0.309368 2.395628 0.270860 14 H 14 1.4430 1.100 2.748534 2.031385 0.384845 15 H 15 1.4430 1.100 2.142367 -2.144264 -0.366806 16 H 16 1.4430 1.100 -0.284085 -1.779518 -0.505351 17 H 17 1.4430 1.100 -1.801633 1.539468 -0.543371 18 H 18 1.4430 1.100 -4.334720 0.898257 0.743268 19 H 19 1.4430 1.100 -3.967876 1.104041 -0.975948 20 H 20 1.4430 1.100 -4.657365 -0.425091 -0.388305 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.94D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 -0.011116 -0.001850 0.001110 Ang= -1.30 deg. 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= 8517675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 882 626. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-13 for 1220 1206. Error on total polarization charges = 0.01547 SCF Done: E(RB3LYP) = -515.663392526 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114478 -0.002387524 0.001413018 2 6 -0.001303599 0.009359111 -0.000230531 3 8 -0.001874891 -0.003234435 0.001241105 4 7 0.000856447 0.001724096 0.001737949 5 6 0.002684589 -0.004652988 -0.001515444 6 6 -0.000360199 0.000162264 -0.001395488 7 6 -0.001583370 -0.000657998 0.001461622 8 6 0.002943256 0.001217498 -0.002074518 9 8 -0.001134531 -0.000568922 0.001566329 10 1 0.000613968 0.000497012 0.000129164 11 6 -0.000782017 -0.000284355 -0.002219075 12 6 -0.001358564 0.001060950 0.000335549 13 1 0.000084149 -0.000224231 0.000046685 14 1 0.000250657 0.000146256 0.000059540 15 1 0.000026370 0.000116095 -0.000052471 16 1 -0.000152742 -0.000333830 -0.000472454 17 1 0.000771105 -0.000710745 0.000726417 18 1 0.000381236 -0.000228558 -0.000794183 19 1 0.000483943 -0.000681092 0.000431421 20 1 0.000568672 -0.000318605 -0.000394634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359111 RMS 0.001784931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004482317 RMS 0.001082531 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-03 DEPred=-7.96D-04 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9663D-01 Trust test= 2.34D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.00954 0.01813 0.02037 0.02154 Eigenvalues --- 0.02225 0.02254 0.02258 0.02277 0.02281 Eigenvalues --- 0.02294 0.02301 0.02309 0.02313 0.02597 Eigenvalues --- 0.07113 0.07596 0.15928 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16435 0.21991 0.22688 0.22988 0.24029 Eigenvalues --- 0.24946 0.24993 0.25407 0.28306 0.32071 Eigenvalues --- 0.34793 0.34807 0.34828 0.35981 0.35993 Eigenvalues --- 0.36000 0.36484 0.43598 0.43947 0.45465 Eigenvalues --- 0.47674 0.47972 0.48079 0.48954 0.52618 Eigenvalues --- 0.53946 0.54360 0.55739 0.98528 RFO step: Lambda=-1.87562230D-03 EMin= 6.74150595D-03 Quartic linear search produced a step of -0.00781. Iteration 1 RMS(Cart)= 0.06366080 RMS(Int)= 0.00292521 Iteration 2 RMS(Cart)= 0.00556209 RMS(Int)= 0.00067831 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00067826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86641 -0.00050 -0.00007 0.00263 0.00257 2.86898 R2 2.06448 0.00045 -0.00001 0.00206 0.00205 2.06653 R3 2.06256 -0.00080 0.00001 -0.00235 -0.00234 2.06022 R4 2.05486 0.00045 0.00000 0.00089 0.00089 2.05575 R5 2.32203 -0.00163 -0.00004 0.00155 0.00151 2.32353 R6 2.58348 -0.00331 0.00004 -0.00668 -0.00663 2.57685 R7 2.69167 -0.00448 0.00005 -0.01031 -0.01027 2.68141 R8 1.90928 -0.00093 -0.00014 0.00816 0.00803 1.91730 R9 2.63917 -0.00134 0.00005 -0.00476 -0.00470 2.63447 R10 2.63988 -0.00052 -0.00002 0.00065 0.00064 2.64052 R11 2.62588 0.00029 -0.00001 0.00180 0.00179 2.62767 R12 2.04023 -0.00005 -0.00006 0.00329 0.00322 2.04345 R13 2.63780 -0.00186 -0.00002 -0.00188 -0.00191 2.63589 R14 2.04968 0.00005 -0.00002 0.00132 0.00130 2.05098 R15 2.58430 0.00174 -0.00004 0.00542 0.00538 2.58968 R16 2.62827 0.00138 -0.00005 0.00588 0.00581 2.63408 R17 1.82312 0.00078 -0.00000 0.00145 0.00145 1.82456 R18 2.62513 -0.00140 -0.00000 -0.00192 -0.00193 2.62320 R19 2.04686 -0.00023 -0.00001 -0.00001 -0.00002 2.04685 R20 2.04841 0.00004 -0.00002 0.00121 0.00119 2.04961 A1 1.90813 0.00076 0.00002 0.00223 0.00225 1.91037 A2 1.96586 -0.00031 -0.00013 0.00803 0.00788 1.97374 A3 1.89471 0.00015 0.00001 -0.00032 -0.00032 1.89438 A4 1.88976 -0.00021 0.00004 -0.00393 -0.00391 1.88585 A5 1.89635 -0.00076 0.00005 -0.00957 -0.00952 1.88684 A6 1.90797 0.00035 0.00001 0.00291 0.00290 1.91087 A7 2.12224 0.00144 -0.00024 0.02124 0.01750 2.13973 A8 2.00038 0.00127 0.00003 0.00210 -0.00123 1.99916 A9 2.15940 -0.00258 0.00022 -0.01651 -0.01952 2.13989 A10 2.23893 -0.00204 0.00020 -0.01399 -0.01391 2.22503 A11 2.02667 0.00126 -0.00011 0.00888 0.00865 2.03532 A12 2.01752 0.00077 -0.00010 0.00482 0.00461 2.02213 A13 2.14688 -0.00194 0.00022 -0.01710 -0.01696 2.12992 A14 2.06282 0.00083 -0.00015 0.00989 0.00965 2.07247 A15 2.07347 0.00112 -0.00007 0.00727 0.00716 2.08064 A16 2.09793 -0.00013 0.00002 -0.00149 -0.00145 2.09647 A17 2.09939 -0.00053 0.00002 -0.00408 -0.00408 2.09532 A18 2.08586 0.00066 -0.00004 0.00556 0.00550 2.09137 A19 2.10399 -0.00044 0.00002 -0.00234 -0.00233 2.10166 A20 2.08793 0.00013 0.00001 -0.00047 -0.00046 2.08748 A21 2.09126 0.00031 -0.00003 0.00280 0.00277 2.09403 A22 2.14033 0.00017 -0.00006 0.00526 0.00520 2.14553 A23 2.08665 0.00019 -0.00002 0.00166 0.00163 2.08829 A24 2.05619 -0.00036 0.00008 -0.00691 -0.00683 2.04937 A25 1.92191 -0.00036 0.00010 -0.01000 -0.00990 1.91201 A26 2.09006 0.00026 0.00001 0.00085 0.00086 2.09092 A27 2.09082 -0.00033 0.00000 -0.00206 -0.00206 2.08876 A28 2.10227 0.00007 -0.00001 0.00117 0.00116 2.10344 A29 2.11410 -0.00100 0.00005 -0.00602 -0.00595 2.10815 A30 2.08663 0.00055 -0.00003 0.00391 0.00386 2.09050 A31 2.08243 0.00045 -0.00002 0.00210 0.00208 2.08450 D1 1.57988 -0.00172 -0.00031 -0.09154 -0.09251 1.48737 D2 -1.61162 0.00118 0.00039 0.05478 0.05581 -1.55581 D3 -2.60162 -0.00167 -0.00033 -0.08974 -0.09073 -2.69235 D4 0.49006 0.00124 0.00037 0.05657 0.05760 0.54766 D5 -0.48620 -0.00133 -0.00039 -0.08112 -0.08216 -0.56836 D6 2.60548 0.00158 0.00030 0.06520 0.06617 2.67165 D7 -3.08523 -0.00279 0.00002 -0.14597 -0.14483 3.05313 D8 0.06880 -0.00188 0.00031 -0.11634 -0.11487 -0.04608 D9 0.00525 0.00032 0.00074 0.00512 0.00471 0.00996 D10 -3.12391 0.00123 0.00104 0.03475 0.03467 -3.08924 D11 0.54201 0.00028 0.00123 -0.04041 -0.03924 0.50277 D12 -2.59640 -0.00058 0.00086 -0.06231 -0.06142 -2.65782 D13 -2.61196 -0.00062 0.00094 -0.06988 -0.06898 -2.68094 D14 0.53281 -0.00148 0.00057 -0.09179 -0.09115 0.44166 D15 3.13736 -0.00060 -0.00017 -0.01906 -0.01909 3.11827 D16 -0.00656 -0.00060 -0.00003 -0.02538 -0.02529 -0.03185 D17 -0.00743 0.00027 0.00021 0.00298 0.00319 -0.00424 D18 3.13184 0.00026 0.00034 -0.00334 -0.00301 3.12883 D19 -3.12543 0.00055 0.00005 0.02295 0.02320 -3.10223 D20 0.00843 0.00062 0.00014 0.02118 0.02150 0.02993 D21 0.01920 -0.00026 -0.00029 0.00203 0.00171 0.02091 D22 -3.13012 -0.00019 -0.00020 0.00027 0.00000 -3.13011 D23 -0.00617 -0.00008 -0.00000 -0.00417 -0.00415 -0.01031 D24 3.14017 -0.00003 0.00000 -0.00157 -0.00157 3.13860 D25 3.13773 -0.00007 -0.00013 0.00212 0.00205 3.13978 D26 0.00088 -0.00002 -0.00013 0.00471 0.00463 0.00551 D27 -3.13781 0.00004 -0.00004 0.00338 0.00334 -3.13446 D28 0.00830 -0.00014 -0.00013 0.00025 0.00012 0.00842 D29 -0.00097 -0.00001 -0.00004 0.00077 0.00075 -0.00022 D30 -3.13804 -0.00019 -0.00013 -0.00236 -0.00248 -3.14052 D31 0.00218 -0.00004 -0.00005 0.00018 0.00014 0.00231 D32 3.13932 0.00013 0.00004 0.00328 0.00332 -3.14054 D33 0.00328 0.00015 0.00005 0.00476 0.00480 0.00809 D34 3.13683 0.00012 0.00010 0.00071 0.00083 3.13766 D35 -3.13401 -0.00002 -0.00004 0.00176 0.00172 -3.13229 D36 -0.00046 -0.00005 0.00001 -0.00230 -0.00225 -0.00271 D37 -0.01721 0.00006 0.00017 -0.00588 -0.00567 -0.02288 D38 3.13209 -0.00001 0.00008 -0.00412 -0.00398 3.12811 D39 3.13248 0.00009 0.00011 -0.00178 -0.00165 3.13083 D40 -0.00140 0.00002 0.00002 -0.00003 0.00004 -0.00136 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.285393 0.001800 NO RMS Displacement 0.064405 0.001200 NO Predicted change in Energy=-1.032332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150060 -0.100728 -0.076538 2 6 0 0.124665 0.142594 1.396638 3 8 0 1.261699 0.275587 1.845286 4 7 0 -0.978227 0.081142 2.196188 5 6 0 -1.024231 0.165481 3.611871 6 6 0 -0.075724 0.880908 4.341270 7 6 0 -0.174808 0.960193 5.725968 8 6 0 -1.227854 0.336890 6.395446 9 8 0 -1.380021 0.388611 7.756391 10 1 0 -0.664108 0.909194 8.141987 11 6 0 -2.179640 -0.377611 5.669818 12 6 0 -2.067166 -0.471436 4.289429 13 1 0 -2.804084 -1.039421 3.732015 14 1 0 -2.995506 -0.864864 6.189578 15 1 0 0.569816 1.517069 6.285762 16 1 0 0.743678 1.369161 3.831860 17 1 0 -1.867092 -0.076718 1.733158 18 1 0 -0.074919 -1.170776 -0.289196 19 1 0 -1.138529 0.237125 -0.388582 20 1 0 0.610274 0.414130 -0.659845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518199 0.000000 3 O 2.414142 1.229560 0.000000 4 N 2.425741 1.363608 2.275567 0.000000 5 C 3.799922 2.495545 2.891093 1.418939 0.000000 6 C 4.526164 3.042387 2.895694 2.460795 1.394102 7 C 5.898749 4.416022 4.194273 3.725259 2.412983 8 C 6.575692 5.182194 5.187060 4.214438 2.796271 9 O 7.943993 6.539959 6.475540 5.583174 4.165743 10 H 8.296285 6.834440 6.615031 6.011395 4.604861 11 C 6.100530 4.882674 5.186186 3.704046 2.421790 12 C 4.782717 3.680950 4.196811 2.423384 1.397305 13 H 4.736039 3.927940 4.671144 2.635941 2.152697 14 H 6.924209 5.807125 6.188480 4.572910 3.404718 15 H 6.604116 5.098125 4.662382 4.602493 3.393739 16 H 4.270236 2.796060 2.326096 2.701734 2.150056 17 H 2.494749 2.031856 3.150559 1.014593 2.073316 18 H 1.093559 2.146348 2.904226 2.925816 4.231443 19 H 1.090223 2.188974 3.279137 2.594430 4.002727 20 H 1.087858 2.130416 2.592148 3.284987 4.580502 6 7 8 9 10 6 C 0.000000 7 C 1.390501 0.000000 8 C 2.417230 1.394853 0.000000 9 O 3.688713 2.429375 1.370402 0.000000 10 H 3.846095 2.465596 1.922433 0.965517 0.000000 11 C 2.788436 2.410855 1.393895 2.362260 3.172432 12 C 2.407771 2.773846 2.406895 3.637537 4.326305 13 H 3.391578 3.858419 3.387122 4.501426 5.274889 14 H 3.871574 3.391475 2.147367 2.576023 3.520597 15 H 2.145338 1.085332 2.153247 2.690359 2.310335 16 H 1.081346 2.144415 3.394775 4.568755 4.557480 17 H 3.305797 4.458872 4.724048 6.060784 6.594868 18 H 5.064644 6.382257 6.948868 8.298582 8.703923 19 H 4.890348 6.232119 6.785350 8.149960 8.570144 20 H 5.069480 6.457023 7.291215 8.648408 8.907378 11 12 13 14 15 11 C 0.000000 12 C 1.388138 0.000000 13 H 2.140795 1.084604 0.000000 14 H 1.083144 2.151085 2.471179 0.000000 15 H 3.395395 3.859167 4.943730 4.288866 0.000000 16 H 3.869767 3.390871 4.289272 4.952898 2.464496 17 H 3.960495 2.594293 2.408357 4.664136 5.404154 18 H 6.369366 5.042017 4.861660 7.113222 7.132340 19 H 6.177866 4.821640 4.624172 6.923506 7.007394 20 H 6.962407 5.696334 5.749703 7.845512 7.032750 16 17 18 19 20 16 H 0.000000 17 H 3.648457 0.000000 18 H 4.909632 2.915264 0.000000 19 H 4.757766 2.265189 1.767295 0.000000 20 H 4.594050 3.479186 1.766011 1.778546 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966731 0.404583 -0.054541 2 6 0 -2.589475 -0.225743 0.049297 3 8 0 -2.414116 -1.369614 0.464781 4 7 0 -1.557437 0.617395 -0.239562 5 6 0 -0.168040 0.349419 -0.133955 6 6 0 0.350310 -0.936420 -0.280426 7 6 0 1.721822 -1.149573 -0.196676 8 6 0 2.590608 -0.080408 0.021753 9 8 0 3.950246 -0.230312 0.104905 10 1 0 4.180434 -1.160727 -0.011564 11 6 0 2.076729 1.207187 0.166567 12 6 0 0.705612 1.414077 0.102047 13 1 0 0.311352 2.416595 0.228082 14 1 0 2.750679 2.037227 0.339849 15 1 0 2.116089 -2.154481 -0.309191 16 1 0 -0.314372 -1.771991 -0.451675 17 1 0 -1.806008 1.556647 -0.531824 18 1 0 -4.238959 0.845723 0.908350 19 1 0 -4.023058 1.186375 -0.812311 20 1 0 -4.688147 -0.376465 -0.284664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5880420 0.5490996 0.4843308 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 572.2085654365 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.966731 0.404583 -0.054541 2 C 2 1.9255 1.100 -2.589475 -0.225743 0.049297 3 O 3 1.7500 1.100 -2.414116 -1.369614 0.464781 4 N 4 1.8300 1.100 -1.557437 0.617395 -0.239562 5 C 5 1.9255 1.100 -0.168040 0.349419 -0.133955 6 C 6 1.9255 1.100 0.350310 -0.936420 -0.280426 7 C 7 1.9255 1.100 1.721822 -1.149573 -0.196676 8 C 8 1.9255 1.100 2.590608 -0.080408 0.021753 9 O 9 1.7500 1.100 3.950246 -0.230312 0.104905 10 H 10 1.4430 1.100 4.180434 -1.160727 -0.011564 11 C 11 1.9255 1.100 2.076729 1.207187 0.166567 12 C 12 1.9255 1.100 0.705612 1.414077 0.102047 13 H 13 1.4430 1.100 0.311352 2.416595 0.228082 14 H 14 1.4430 1.100 2.750679 2.037227 0.339849 15 H 15 1.4430 1.100 2.116089 -2.154481 -0.309191 16 H 16 1.4430 1.100 -0.314372 -1.771991 -0.451675 17 H 17 1.4430 1.100 -1.806008 1.556647 -0.531824 18 H 18 1.4430 1.100 -4.238959 0.845723 0.908350 19 H 19 1.4430 1.100 -4.023058 1.186375 -0.812311 20 H 20 1.4430 1.100 -4.688147 -0.376465 -0.284664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.83D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003323 -0.000827 -0.000369 Ang= -0.39 deg. 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= 8477283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1285 348. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-14 for 1212 1198. Error on total polarization charges = 0.01546 SCF Done: E(RB3LYP) = -515.663511147 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923657 0.003688429 0.000668886 2 6 0.000004128 -0.011265328 0.002332914 3 8 -0.000686861 0.003029650 -0.005087911 4 7 -0.006062066 0.002489228 -0.001285280 5 6 0.001415454 -0.000611972 -0.002358490 6 6 0.001436212 0.001397852 0.001922661 7 6 -0.001280967 -0.000576328 0.001648474 8 6 -0.000302913 -0.000417242 -0.001770417 9 8 0.000997807 0.000612416 0.000047323 10 1 -0.000143535 0.000041219 0.000695779 11 6 0.001148944 -0.000020902 -0.000919553 12 6 -0.001115557 0.001231349 -0.000091761 13 1 0.000223532 0.000290519 0.000113166 14 1 0.000273396 0.000113174 0.000024053 15 1 -0.000337912 -0.000179578 -0.000090238 16 1 -0.001932153 -0.000660804 0.001091088 17 1 0.004076572 0.000004625 0.002121612 18 1 0.000483685 0.000273748 0.001485924 19 1 -0.000135044 0.000332680 0.000512509 20 1 0.000013621 0.000227263 -0.001060738 ------------------------------------------------------------------- Cartesian Forces: Max 0.011265328 RMS 0.002205112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005609050 RMS 0.001575324 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-04 DEPred=-1.03D-03 R= 1.15D-01 Trust test= 1.15D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00824 0.01957 0.02056 0.02224 Eigenvalues --- 0.02250 0.02254 0.02266 0.02279 0.02283 Eigenvalues --- 0.02297 0.02305 0.02311 0.02379 0.03491 Eigenvalues --- 0.07033 0.07579 0.15855 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16291 Eigenvalues --- 0.16632 0.21955 0.22633 0.23002 0.24012 Eigenvalues --- 0.24863 0.24977 0.25332 0.29820 0.33315 Eigenvalues --- 0.34788 0.34810 0.34891 0.35969 0.35992 Eigenvalues --- 0.35998 0.37268 0.43639 0.43998 0.44927 Eigenvalues --- 0.47534 0.47826 0.48169 0.48970 0.52386 Eigenvalues --- 0.53968 0.54761 0.58935 0.98861 RFO step: Lambda=-2.74143780D-04 EMin= 6.64348130D-03 Quartic linear search produced a step of -0.46397. Iteration 1 RMS(Cart)= 0.02328194 RMS(Int)= 0.00034954 Iteration 2 RMS(Cart)= 0.00058998 RMS(Int)= 0.00013719 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86898 -0.00269 -0.00119 -0.00351 -0.00470 2.86427 R2 2.06653 -0.00052 -0.00095 0.00024 -0.00071 2.06582 R3 2.06022 0.00008 0.00109 -0.00112 -0.00004 2.06018 R4 2.05575 0.00068 -0.00041 0.00151 0.00110 2.05685 R5 2.32353 -0.00217 -0.00070 -0.00077 -0.00147 2.32207 R6 2.57685 0.00178 0.00308 -0.00174 0.00134 2.57818 R7 2.68141 0.00038 0.00476 -0.00490 -0.00013 2.68127 R8 1.91730 -0.00454 -0.00372 -0.00137 -0.00510 1.91221 R9 2.63447 0.00192 0.00218 0.00001 0.00219 2.63666 R10 2.64052 -0.00039 -0.00030 -0.00022 -0.00053 2.64000 R11 2.62767 0.00039 -0.00083 0.00128 0.00045 2.62811 R12 2.04345 -0.00227 -0.00150 -0.00202 -0.00352 2.03993 R13 2.63589 -0.00220 0.00089 -0.00372 -0.00283 2.63306 R14 2.05098 -0.00037 -0.00060 0.00003 -0.00058 2.05040 R15 2.58968 0.00067 -0.00250 0.00323 0.00073 2.59041 R16 2.63408 -0.00099 -0.00270 0.00147 -0.00122 2.63286 R17 1.82456 0.00020 -0.00067 0.00095 0.00028 1.82485 R18 2.62320 -0.00081 0.00089 -0.00204 -0.00115 2.62205 R19 2.04685 -0.00025 0.00001 -0.00043 -0.00043 2.04642 R20 2.04961 -0.00036 -0.00055 -0.00002 -0.00057 2.04903 A1 1.91037 -0.00225 -0.00104 -0.00626 -0.00730 1.90307 A2 1.97374 -0.00075 -0.00366 0.00075 -0.00291 1.97084 A3 1.89438 0.00172 0.00015 0.00603 0.00619 1.90058 A4 1.88585 0.00119 0.00181 0.00059 0.00239 1.88824 A5 1.88684 0.00033 0.00442 -0.00363 0.00080 1.88763 A6 1.91087 -0.00022 -0.00134 0.00221 0.00088 1.91175 A7 2.13973 -0.00456 -0.00812 -0.00118 -0.00862 2.13111 A8 1.99916 -0.00036 0.00057 -0.00043 0.00081 1.99997 A9 2.13989 0.00518 0.00906 0.00229 0.01201 2.15189 A10 2.22503 0.00484 0.00645 0.00517 0.01163 2.23665 A11 2.03532 -0.00243 -0.00401 -0.00213 -0.00614 2.02918 A12 2.02213 -0.00242 -0.00214 -0.00415 -0.00628 2.01586 A13 2.12992 0.00561 0.00787 0.00370 0.01156 2.14148 A14 2.07247 -0.00397 -0.00448 -0.00444 -0.00891 2.06356 A15 2.08064 -0.00165 -0.00332 0.00027 -0.00309 2.07755 A16 2.09647 0.00028 0.00067 0.00047 0.00113 2.09760 A17 2.09532 -0.00007 0.00189 -0.00237 -0.00047 2.09484 A18 2.09137 -0.00020 -0.00255 0.00190 -0.00064 2.09073 A19 2.10166 0.00020 0.00108 -0.00076 0.00031 2.10197 A20 2.08748 0.00002 0.00021 0.00006 0.00028 2.08775 A21 2.09403 -0.00022 -0.00129 0.00069 -0.00059 2.09344 A22 2.14553 -0.00082 -0.00241 0.00088 -0.00154 2.14400 A23 2.08829 -0.00007 -0.00076 0.00009 -0.00068 2.08761 A24 2.04937 0.00089 0.00317 -0.00096 0.00221 2.05158 A25 1.91201 0.00124 0.00459 -0.00072 0.00387 1.91588 A26 2.09092 0.00062 -0.00040 0.00146 0.00105 2.09197 A27 2.08876 -0.00047 0.00096 -0.00210 -0.00114 2.08762 A28 2.10344 -0.00014 -0.00054 0.00065 0.00012 2.10355 A29 2.10815 0.00063 0.00276 -0.00132 0.00142 2.10957 A30 2.09050 -0.00039 -0.00179 0.00086 -0.00093 2.08957 A31 2.08450 -0.00024 -0.00096 0.00051 -0.00045 2.08405 D1 1.48737 0.00177 0.04292 -0.01330 0.02974 1.51711 D2 -1.55581 -0.00150 -0.02590 -0.02101 -0.04704 -1.60284 D3 -2.69235 0.00121 0.04210 -0.01645 0.02578 -2.66657 D4 0.54766 -0.00206 -0.02672 -0.02416 -0.05100 0.49666 D5 -0.56836 0.00166 0.03812 -0.00887 0.02937 -0.53899 D6 2.67165 -0.00161 -0.03070 -0.01658 -0.04741 2.62425 D7 3.05313 0.00125 0.06720 -0.03744 0.02957 3.08270 D8 -0.04608 0.00170 0.05330 -0.00406 0.04905 0.00297 D9 0.00996 -0.00140 -0.00219 -0.04493 -0.04692 -0.03696 D10 -3.08924 -0.00095 -0.01608 -0.01155 -0.02745 -3.11669 D11 0.50277 0.00049 0.01821 0.00260 0.02085 0.52362 D12 -2.65782 0.00002 0.02850 -0.02601 0.00246 -2.65536 D13 -2.68094 0.00004 0.03200 -0.03053 0.00150 -2.67944 D14 0.44166 -0.00043 0.04229 -0.05914 -0.01689 0.42477 D15 3.11827 -0.00014 0.00886 -0.01603 -0.00732 3.11095 D16 -0.03185 -0.00001 0.01173 -0.01578 -0.00418 -0.03602 D17 -0.00424 0.00036 -0.00148 0.01276 0.01127 0.00703 D18 3.12883 0.00049 0.00140 0.01300 0.01441 -3.13994 D19 -3.10223 -0.00019 -0.01076 0.01272 0.00176 -3.10047 D20 0.02993 0.00011 -0.00997 0.01906 0.00892 0.03885 D21 0.02091 -0.00056 -0.00079 -0.01502 -0.01577 0.00514 D22 -3.13011 -0.00026 -0.00000 -0.00868 -0.00861 -3.13873 D23 -0.01031 0.00001 0.00192 -0.00265 -0.00076 -0.01108 D24 3.13860 -0.00001 0.00073 -0.00130 -0.00057 3.13803 D25 3.13978 -0.00012 -0.00095 -0.00287 -0.00390 3.13588 D26 0.00551 -0.00014 -0.00215 -0.00152 -0.00371 0.00180 D27 -3.13446 -0.00007 -0.00155 0.00001 -0.00154 -3.13600 D28 0.00842 -0.00018 -0.00005 -0.00546 -0.00550 0.00292 D29 -0.00022 -0.00006 -0.00035 -0.00135 -0.00173 -0.00195 D30 -3.14052 -0.00016 0.00115 -0.00682 -0.00569 3.13697 D31 0.00231 -0.00001 -0.00006 -0.00079 -0.00085 0.00146 D32 -3.14054 0.00009 -0.00154 0.00457 0.00303 -3.13751 D33 0.00809 -0.00002 -0.00223 0.00330 0.00109 0.00918 D34 3.13766 0.00010 -0.00039 0.00435 0.00395 -3.14157 D35 -3.13229 -0.00012 -0.00080 -0.00187 -0.00266 -3.13495 D36 -0.00271 0.00001 0.00104 -0.00082 0.00020 -0.00251 D37 -0.02288 0.00037 0.00263 0.00700 0.00960 -0.01328 D38 3.12811 0.00008 0.00185 0.00068 0.00247 3.13058 D39 3.13083 0.00025 0.00077 0.00596 0.00673 3.13756 D40 -0.00136 -0.00005 -0.00002 -0.00036 -0.00041 -0.00177 Item Value Threshold Converged? Maximum Force 0.005609 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.078019 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-5.288820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163671 -0.098541 -0.083922 2 6 0 0.136385 0.106731 1.387541 3 8 0 1.280769 0.270616 1.804000 4 7 0 -0.958157 0.067194 2.201035 5 6 0 -1.002048 0.157679 3.616334 6 6 0 -0.062677 0.877835 4.355058 7 6 0 -0.176464 0.961777 5.738589 8 6 0 -1.234433 0.340232 6.398762 9 8 0 -1.397975 0.396404 7.758599 10 1 0 -0.686396 0.917410 8.151946 11 6 0 -2.180598 -0.372026 5.664868 12 6 0 -2.057232 -0.466599 4.286072 13 1 0 -2.792084 -1.031371 3.723280 14 1 0 -3.002868 -0.855079 6.177939 15 1 0 0.561068 1.521466 6.304344 16 1 0 0.758237 1.367806 3.853744 17 1 0 -1.847758 -0.095624 1.747125 18 1 0 -0.078369 -1.162471 -0.320211 19 1 0 -1.163869 0.233031 -0.363573 20 1 0 0.576303 0.440063 -0.673026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515709 0.000000 3 O 2.405605 1.228784 0.000000 4 N 2.424811 1.364316 2.282938 0.000000 5 C 3.802687 2.503227 2.916944 1.418868 0.000000 6 C 4.546213 3.072521 2.946432 2.469582 1.395261 7 C 5.918283 4.445289 4.252320 3.731703 2.414980 8 C 6.585154 5.200577 5.238599 4.215660 2.798076 9 O 7.954472 6.559616 6.530600 5.584652 4.167986 10 H 8.314742 6.862314 6.677163 6.017480 4.609621 11 C 6.098474 4.888062 5.224974 3.699381 2.421995 12 C 4.776808 3.679966 4.224502 2.416667 1.397027 13 H 4.719483 3.914957 4.686890 2.624379 2.151628 14 H 6.916958 5.807574 6.224796 4.565874 3.404524 15 H 6.630205 5.133886 4.726066 4.610868 3.395386 16 H 4.301779 2.838867 2.382922 2.714599 2.149273 17 H 2.487749 2.026591 3.150404 1.011896 2.067203 18 H 1.093186 2.138553 2.900563 2.939861 4.253512 19 H 1.090203 2.184723 3.267421 2.578184 3.983909 20 H 1.088438 2.133207 2.580822 3.279302 4.579251 6 7 8 9 10 6 C 0.000000 7 C 1.390738 0.000000 8 C 2.416352 1.393357 0.000000 9 O 3.687667 2.427380 1.370788 0.000000 10 H 3.847981 2.467041 1.925392 0.965667 0.000000 11 C 2.786278 2.408530 1.393248 2.363619 3.175034 12 C 2.406348 2.772607 2.406540 3.638384 4.328932 13 H 3.390261 3.856886 3.386114 4.501764 5.276812 14 H 3.869188 3.388592 2.145902 2.576893 3.521997 15 H 2.145469 1.085027 2.151291 2.686721 2.309693 16 H 1.079484 2.142701 3.391719 4.565168 4.556793 17 H 3.306879 4.454559 4.712097 6.048323 6.587619 18 H 5.101101 6.421145 6.981346 8.332984 8.744887 19 H 4.888136 6.224341 6.763553 8.127188 8.556309 20 H 5.087393 6.476700 7.300610 8.659791 8.927620 11 12 13 14 15 11 C 0.000000 12 C 1.387531 0.000000 13 H 2.139723 1.084301 0.000000 14 H 1.082918 2.150420 2.469992 0.000000 15 H 3.392782 3.857631 4.941912 4.285509 0.000000 16 H 3.865738 3.388040 4.286939 4.948638 2.463317 17 H 3.941559 2.574442 2.381714 4.641462 5.402376 18 H 6.392600 5.061421 4.871474 7.132541 7.176150 19 H 6.143447 4.786103 4.577354 6.881664 7.006897 20 H 6.959087 5.687723 5.730502 7.837320 7.060691 16 17 18 19 20 16 H 0.000000 17 H 3.656594 0.000000 18 H 4.952183 2.922803 0.000000 19 H 4.771579 2.242937 1.768507 0.000000 20 H 4.624441 3.467011 1.766689 1.779557 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966748 0.421178 -0.078478 2 6 0 -2.599646 -0.215456 0.073529 3 8 0 -2.457763 -1.373429 0.459375 4 7 0 -1.553616 0.607675 -0.225864 5 6 0 -0.165290 0.334308 -0.120941 6 6 0 0.364140 -0.947571 -0.273405 7 6 0 1.737818 -1.150501 -0.196080 8 6 0 2.598811 -0.076667 0.020750 9 8 0 3.959919 -0.219189 0.099052 10 1 0 4.198452 -1.147531 -0.018409 11 6 0 2.076046 1.206819 0.164002 12 6 0 0.704199 1.405041 0.100878 13 1 0 0.304622 2.405535 0.223593 14 1 0 2.745199 2.041417 0.332503 15 1 0 2.139398 -2.151711 -0.312689 16 1 0 -0.292953 -1.786251 -0.446988 17 1 0 -1.791932 1.548328 -0.512762 18 1 0 -4.266662 0.854782 0.879173 19 1 0 -3.986386 1.210333 -0.830403 20 1 0 -4.687639 -0.350580 -0.341921 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5978007 0.5454330 0.4814362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.5658517478 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.966748 0.421178 -0.078478 2 C 2 1.9255 1.100 -2.599646 -0.215456 0.073529 3 O 3 1.7500 1.100 -2.457763 -1.373429 0.459375 4 N 4 1.8300 1.100 -1.553616 0.607675 -0.225864 5 C 5 1.9255 1.100 -0.165290 0.334308 -0.120941 6 C 6 1.9255 1.100 0.364140 -0.947571 -0.273405 7 C 7 1.9255 1.100 1.737818 -1.150501 -0.196080 8 C 8 1.9255 1.100 2.598811 -0.076667 0.020750 9 O 9 1.7500 1.100 3.959919 -0.219189 0.099052 10 H 10 1.4430 1.100 4.198452 -1.147531 -0.018409 11 C 11 1.9255 1.100 2.076046 1.206819 0.164002 12 C 12 1.9255 1.100 0.704199 1.405041 0.100878 13 H 13 1.4430 1.100 0.304622 2.405535 0.223593 14 H 14 1.4430 1.100 2.745199 2.041417 0.332503 15 H 15 1.4430 1.100 2.139398 -2.151711 -0.312689 16 H 16 1.4430 1.100 -0.292953 -1.786251 -0.446988 17 H 17 1.4430 1.100 -1.791932 1.548328 -0.512762 18 H 18 1.4430 1.100 -4.266662 0.854782 0.879173 19 H 19 1.4430 1.100 -3.986386 1.210333 -0.830403 20 H 20 1.4430 1.100 -4.687639 -0.350580 -0.341921 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.88D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000272 0.000573 0.000333 Ang= 0.08 deg. 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= 8426928. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 702 449. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-13 for 1208 1194. Error on total polarization charges = 0.01545 SCF Done: E(RB3LYP) = -515.664081669 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941432 0.000214996 0.000401319 2 6 -0.000365694 -0.000022611 0.000368218 3 8 -0.000737503 -0.000514220 -0.001103950 4 7 -0.002255868 0.000641486 -0.000371024 5 6 0.000598387 0.000267225 -0.001419059 6 6 0.000659573 0.000050336 0.000491012 7 6 -0.000494654 -0.000369393 0.000766557 8 6 -0.000236618 0.000026246 -0.000750035 9 8 0.000506318 0.000211134 -0.000069982 10 1 -0.000133191 -0.000044003 0.000208930 11 6 0.000407884 -0.000117610 -0.000456106 12 6 -0.000592235 0.000255729 0.000473351 13 1 0.000072506 0.000119290 0.000068105 14 1 0.000055084 0.000053108 0.000029050 15 1 -0.000130927 -0.000067990 -0.000135007 16 1 -0.000458572 -0.000176978 0.000125937 17 1 0.002152036 -0.000594244 0.001114113 18 1 0.000207110 -0.000024509 0.000167678 19 1 -0.000086383 0.000009961 0.000222904 20 1 -0.000108684 0.000082046 -0.000132011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255868 RMS 0.000603527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294813 RMS 0.000418129 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.71D-04 DEPred=-5.29D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0691D-01 Trust test= 1.08D+00 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.00796 0.01731 0.02147 0.02225 Eigenvalues --- 0.02248 0.02259 0.02267 0.02278 0.02292 Eigenvalues --- 0.02298 0.02306 0.02311 0.02379 0.03919 Eigenvalues --- 0.07070 0.07599 0.15833 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16265 Eigenvalues --- 0.16614 0.22000 0.22590 0.23039 0.24052 Eigenvalues --- 0.24774 0.24993 0.25453 0.30305 0.32824 Eigenvalues --- 0.34789 0.34810 0.34884 0.35969 0.35992 Eigenvalues --- 0.36001 0.37033 0.43589 0.44056 0.45239 Eigenvalues --- 0.47509 0.47816 0.48243 0.48917 0.52359 Eigenvalues --- 0.53959 0.54152 0.57021 0.98241 RFO step: Lambda=-1.06337316D-04 EMin= 5.92193851D-03 Quartic linear search produced a step of 0.10343. Iteration 1 RMS(Cart)= 0.02460004 RMS(Int)= 0.00041594 Iteration 2 RMS(Cart)= 0.00047298 RMS(Int)= 0.00003465 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86427 -0.00086 -0.00049 -0.00203 -0.00252 2.86176 R2 2.06582 0.00001 -0.00007 0.00039 0.00032 2.06614 R3 2.06018 0.00003 -0.00000 -0.00007 -0.00008 2.06011 R4 2.05685 0.00003 0.00011 0.00009 0.00020 2.05706 R5 2.32207 -0.00113 -0.00015 -0.00027 -0.00042 2.32164 R6 2.57818 -0.00010 0.00014 -0.00053 -0.00039 2.57779 R7 2.68127 -0.00066 -0.00001 -0.00228 -0.00229 2.67898 R8 1.91221 -0.00229 -0.00053 -0.00153 -0.00206 1.91015 R9 2.63666 0.00034 0.00023 0.00037 0.00059 2.63726 R10 2.64000 0.00026 -0.00005 0.00138 0.00133 2.64133 R11 2.62811 0.00011 0.00005 0.00097 0.00101 2.62913 R12 2.03993 -0.00049 -0.00036 -0.00067 -0.00104 2.03889 R13 2.63306 -0.00079 -0.00029 -0.00171 -0.00200 2.63107 R14 2.05040 -0.00019 -0.00006 -0.00018 -0.00024 2.05017 R15 2.59041 0.00010 0.00008 0.00140 0.00147 2.59189 R16 2.63286 -0.00037 -0.00013 0.00017 0.00004 2.63290 R17 1.82485 -0.00003 0.00003 0.00002 0.00005 1.82489 R18 2.62205 -0.00053 -0.00012 -0.00119 -0.00131 2.62075 R19 2.04642 -0.00005 -0.00004 0.00003 -0.00002 2.04640 R20 2.04903 -0.00015 -0.00006 -0.00006 -0.00012 2.04891 A1 1.90307 -0.00029 -0.00076 -0.00306 -0.00382 1.89925 A2 1.97084 -0.00033 -0.00030 0.00117 0.00087 1.97170 A3 1.90058 0.00031 0.00064 0.00234 0.00298 1.90355 A4 1.88824 0.00025 0.00025 0.00019 0.00043 1.88868 A5 1.88763 0.00003 0.00008 -0.00134 -0.00125 1.88638 A6 1.91175 0.00002 0.00009 0.00054 0.00063 1.91238 A7 2.13111 -0.00119 -0.00089 -0.00095 -0.00194 2.12917 A8 1.99997 0.00049 0.00008 -0.00020 -0.00021 1.99975 A9 2.15189 0.00069 0.00124 0.00110 0.00224 2.15413 A10 2.23665 0.00048 0.00120 0.00270 0.00375 2.24040 A11 2.02918 -0.00025 -0.00064 -0.00175 -0.00254 2.02664 A12 2.01586 -0.00025 -0.00065 -0.00251 -0.00331 2.01254 A13 2.14148 0.00120 0.00120 0.00322 0.00441 2.14589 A14 2.06356 -0.00080 -0.00092 -0.00245 -0.00338 2.06018 A15 2.07755 -0.00040 -0.00032 -0.00070 -0.00102 2.07653 A16 2.09760 -0.00005 0.00012 -0.00016 -0.00005 2.09756 A17 2.09484 -0.00008 -0.00005 -0.00127 -0.00132 2.09352 A18 2.09073 0.00013 -0.00007 0.00143 0.00137 2.09209 A19 2.10197 0.00009 0.00003 0.00020 0.00023 2.10220 A20 2.08775 -0.00008 0.00003 -0.00082 -0.00079 2.08697 A21 2.09344 -0.00000 -0.00006 0.00061 0.00055 2.09399 A22 2.14400 -0.00038 -0.00016 0.00051 0.00035 2.14435 A23 2.08761 0.00012 -0.00007 0.00032 0.00025 2.08786 A24 2.05158 0.00026 0.00023 -0.00082 -0.00059 2.05098 A25 1.91588 0.00045 0.00040 -0.00032 0.00008 1.91596 A26 2.09197 0.00010 0.00011 0.00004 0.00015 2.09212 A27 2.08762 -0.00012 -0.00012 -0.00089 -0.00101 2.08661 A28 2.10355 0.00002 0.00001 0.00086 0.00087 2.10442 A29 2.10957 0.00014 0.00015 0.00031 0.00046 2.11002 A30 2.08957 -0.00007 -0.00010 0.00008 -0.00002 2.08955 A31 2.08405 -0.00007 -0.00005 -0.00038 -0.00043 2.08362 D1 1.51711 -0.00009 0.00308 -0.02497 -0.02192 1.49519 D2 -1.60284 -0.00005 -0.00487 -0.02235 -0.02719 -1.63003 D3 -2.66657 -0.00018 0.00267 -0.02609 -0.02345 -2.69002 D4 0.49666 -0.00014 -0.00527 -0.02347 -0.02872 0.46794 D5 -0.53899 -0.00014 0.00304 -0.02295 -0.01994 -0.55893 D6 2.62425 -0.00010 -0.00490 -0.02033 -0.02521 2.59904 D7 3.08270 -0.00020 0.00306 -0.02583 -0.02274 3.05996 D8 0.00297 0.00027 0.00507 0.00636 0.01147 0.01444 D9 -0.03696 -0.00014 -0.00485 -0.02314 -0.02803 -0.06500 D10 -3.11669 0.00034 -0.00284 0.00904 0.00617 -3.11052 D11 0.52362 -0.00009 0.00216 -0.01613 -0.01397 0.50965 D12 -2.65536 -0.00004 0.00025 -0.01417 -0.01392 -2.66928 D13 -2.67944 -0.00056 0.00016 -0.04809 -0.04792 -2.72736 D14 0.42477 -0.00051 -0.00175 -0.04613 -0.04787 0.37690 D15 3.11095 0.00007 -0.00076 0.00336 0.00260 3.11355 D16 -0.03602 0.00009 -0.00043 0.00251 0.00207 -0.03395 D17 0.00703 0.00004 0.00117 0.00143 0.00259 0.00962 D18 -3.13994 0.00006 0.00149 0.00058 0.00207 -3.13788 D19 -3.10047 -0.00016 0.00018 -0.00426 -0.00409 -3.10456 D20 0.03885 -0.00009 0.00092 -0.00151 -0.00059 0.03826 D21 0.00514 -0.00009 -0.00163 -0.00228 -0.00391 0.00123 D22 -3.13873 -0.00001 -0.00089 0.00046 -0.00042 -3.13915 D23 -0.01108 0.00001 -0.00008 -0.00069 -0.00078 -0.01185 D24 3.13803 0.00001 -0.00006 0.00001 -0.00005 3.13798 D25 3.13588 -0.00001 -0.00040 0.00016 -0.00024 3.13564 D26 0.00180 -0.00001 -0.00038 0.00087 0.00049 0.00229 D27 -3.13600 -0.00005 -0.00016 -0.00211 -0.00227 -3.13827 D28 0.00292 -0.00000 -0.00057 0.00077 0.00020 0.00312 D29 -0.00195 -0.00005 -0.00018 -0.00283 -0.00301 -0.00496 D30 3.13697 -0.00000 -0.00059 0.00005 -0.00054 3.13644 D31 0.00146 0.00004 -0.00009 0.00232 0.00223 0.00369 D32 -3.13751 -0.00001 0.00031 -0.00051 -0.00019 -3.13770 D33 0.00918 -0.00004 0.00011 -0.00160 -0.00148 0.00770 D34 -3.14157 -0.00000 0.00041 -0.00056 -0.00015 3.14146 D35 -3.13495 0.00000 -0.00028 0.00114 0.00086 -3.13409 D36 -0.00251 0.00004 0.00002 0.00217 0.00219 -0.00032 D37 -0.01328 0.00009 0.00099 0.00238 0.00337 -0.00991 D38 3.13058 0.00001 0.00026 -0.00036 -0.00011 3.13047 D39 3.13756 0.00005 0.00070 0.00134 0.00204 3.13959 D40 -0.00177 -0.00003 -0.00004 -0.00140 -0.00144 -0.00321 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.115819 0.001800 NO RMS Displacement 0.024570 0.001200 NO Predicted change in Energy=-5.841253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166974 -0.110840 -0.082518 2 6 0 0.135018 0.124713 1.382628 3 8 0 1.277988 0.320661 1.788316 4 7 0 -0.955456 0.080255 2.200969 5 6 0 -0.998445 0.168569 3.615219 6 6 0 -0.054668 0.876621 4.360591 7 6 0 -0.171080 0.953150 5.744873 8 6 0 -1.235286 0.337740 6.398505 9 8 0 -1.400408 0.384820 7.759282 10 1 0 -0.685320 0.897174 8.157659 11 6 0 -2.186280 -0.361794 5.658595 12 6 0 -2.062067 -0.448179 4.280034 13 1 0 -2.800970 -1.003295 3.713081 14 1 0 -3.013465 -0.840111 6.168174 15 1 0 0.570057 1.503375 6.314941 16 1 0 0.770795 1.361676 3.863164 17 1 0 -1.840170 -0.115861 1.753142 18 1 0 -0.036035 -1.173661 -0.303187 19 1 0 -1.183135 0.171743 -0.358236 20 1 0 0.544065 0.449773 -0.686728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514376 0.000000 3 O 2.402941 1.228560 0.000000 4 N 2.423331 1.364108 2.283933 0.000000 5 C 3.800352 2.504221 2.922816 1.417657 0.000000 6 C 4.552901 3.077273 2.949858 2.471758 1.395576 7 C 5.923730 4.450751 4.260773 3.733155 2.415683 8 C 6.583781 5.204050 5.250779 4.214725 2.798463 9 O 7.953669 6.564061 6.544490 5.584405 4.169124 10 H 8.317770 6.868093 6.689954 6.018512 4.611147 11 C 6.091055 4.889684 5.238889 3.696689 2.422318 12 C 4.768336 3.681079 4.237421 2.413781 1.397730 13 H 4.705420 3.914516 4.700582 2.620397 2.152194 14 H 6.906917 5.809069 6.240763 4.563024 3.405190 15 H 6.639005 5.139814 4.731841 4.612725 3.395645 16 H 4.314640 2.843827 2.376121 2.717512 2.148299 17 H 2.483799 2.023987 3.148762 1.010807 2.063185 18 H 1.093356 2.134714 2.886873 2.947615 4.252260 19 H 1.090163 2.184112 3.269096 2.570941 3.977746 20 H 1.088547 2.134295 2.584793 3.274737 4.578773 6 7 8 9 10 6 C 0.000000 7 C 1.391274 0.000000 8 C 2.416060 1.392300 0.000000 9 O 3.688358 2.427363 1.371567 0.000000 10 H 3.849139 2.467613 1.926150 0.965693 0.000000 11 C 2.786083 2.407811 1.393271 2.363877 3.175407 12 C 2.406498 2.772239 2.406066 3.638248 4.329132 13 H 3.390505 3.856446 3.385446 4.501131 5.276555 14 H 3.868980 3.387347 2.145299 2.575662 3.520863 15 H 2.145364 1.084901 2.150570 2.687009 2.310641 16 H 1.078935 2.143560 3.391277 4.565972 4.558369 17 H 3.312375 4.456743 4.706488 6.042995 6.586179 18 H 5.094588 6.412533 6.973895 8.324288 8.734749 19 H 4.902818 6.235607 6.758981 8.123220 8.561223 20 H 5.100599 6.490786 7.306105 8.667195 8.940623 11 12 13 14 15 11 C 0.000000 12 C 1.386839 0.000000 13 H 2.138782 1.084235 0.000000 14 H 1.082909 2.150312 2.469669 0.000000 15 H 3.392203 3.857135 4.941345 4.284285 0.000000 16 H 3.864999 3.387397 4.286387 4.947885 2.464059 17 H 3.928465 2.558291 2.356275 4.625329 5.407507 18 H 6.389485 5.063303 4.878964 7.131259 7.164739 19 H 6.123170 4.761341 4.535827 6.853319 7.026964 20 H 6.955325 5.680402 5.714804 7.830039 7.080546 16 17 18 19 20 16 H 0.000000 17 H 3.667757 0.000000 18 H 4.943418 2.932973 0.000000 19 H 4.801458 2.229872 1.768891 0.000000 20 H 4.645911 3.457960 1.766114 1.780008 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.963631 0.435389 -0.053762 2 6 0 -2.602057 -0.216295 0.067730 3 8 0 -2.469158 -1.385162 0.421915 4 7 0 -1.552345 0.603533 -0.226849 5 6 0 -0.165394 0.329116 -0.122858 6 6 0 0.367309 -0.953127 -0.263259 7 6 0 1.741966 -1.152049 -0.183297 8 6 0 2.599884 -0.075056 0.023009 9 8 0 3.961892 -0.213784 0.105966 10 1 0 4.202920 -1.142615 -0.002386 11 6 0 2.074569 1.208770 0.153543 12 6 0 0.703181 1.404012 0.086485 13 1 0 0.302209 2.405024 0.199462 14 1 0 2.742892 2.045587 0.314092 15 1 0 2.145214 -2.153501 -0.290509 16 1 0 -0.288508 -1.793712 -0.428852 17 1 0 -1.787102 1.553531 -0.480074 18 1 0 -4.256597 0.825317 0.924786 19 1 0 -3.978744 1.259412 -0.767354 20 1 0 -4.692698 -0.316773 -0.349815 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5985281 0.5452969 0.4805849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.5272975250 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.963631 0.435389 -0.053762 2 C 2 1.9255 1.100 -2.602057 -0.216295 0.067730 3 O 3 1.7500 1.100 -2.469158 -1.385162 0.421915 4 N 4 1.8300 1.100 -1.552345 0.603533 -0.226849 5 C 5 1.9255 1.100 -0.165394 0.329116 -0.122858 6 C 6 1.9255 1.100 0.367309 -0.953127 -0.263259 7 C 7 1.9255 1.100 1.741966 -1.152049 -0.183297 8 C 8 1.9255 1.100 2.599884 -0.075056 0.023009 9 O 9 1.7500 1.100 3.961892 -0.213784 0.105966 10 H 10 1.4430 1.100 4.202920 -1.142615 -0.002386 11 C 11 1.9255 1.100 2.074569 1.208770 0.153543 12 C 12 1.9255 1.100 0.703181 1.404012 0.086485 13 H 13 1.4430 1.100 0.302209 2.405024 0.199462 14 H 14 1.4430 1.100 2.742892 2.045587 0.314092 15 H 15 1.4430 1.100 2.145214 -2.153501 -0.290509 16 H 16 1.4430 1.100 -0.288508 -1.793712 -0.428852 17 H 17 1.4430 1.100 -1.787102 1.553531 -0.480074 18 H 18 1.4430 1.100 -4.256597 0.825317 0.924786 19 H 19 1.4430 1.100 -3.978744 1.259412 -0.767354 20 H 20 1.4430 1.100 -4.692698 -0.316773 -0.349815 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.88D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001146 0.000112 0.000108 Ang= -0.13 deg. 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= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1573 434. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 5.04D-14 for 1297 1279. Error on total polarization charges = 0.01548 SCF Done: E(RB3LYP) = -515.664175127 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628833 -0.000312201 -0.000091006 2 6 -0.000122698 0.000979084 0.000117235 3 8 -0.000470880 -0.000712331 -0.000413839 4 7 -0.001468990 0.000069092 -0.000028912 5 6 0.000218858 0.000466889 -0.000642755 6 6 0.000373504 -0.000251597 0.000232179 7 6 -0.000159752 -0.000034829 0.000167551 8 6 -0.000429246 -0.000322817 0.000053653 9 8 0.000497837 0.000275059 -0.000442065 10 1 -0.000140068 -0.000055727 0.000152879 11 6 0.000243105 0.000045968 -0.000160164 12 6 -0.000274751 0.000112974 0.000324018 13 1 -0.000000474 0.000109659 0.000004216 14 1 0.000012616 0.000008713 -0.000055902 15 1 -0.000071013 -0.000057085 -0.000080032 16 1 -0.000136060 -0.000015642 0.000067355 17 1 0.001344327 -0.000511859 0.000672974 18 1 0.000119531 0.000050240 -0.000027372 19 1 -0.000055237 -0.000005461 0.000104912 20 1 -0.000109440 0.000161871 0.000045073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468990 RMS 0.000394269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374173 RMS 0.000243121 Search for a local minimum. Step number 6 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 5 6 DE= -9.35D-05 DEPred=-5.84D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0464D-01 Trust test= 1.60D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00229 0.00779 0.01669 0.02186 0.02226 Eigenvalues --- 0.02248 0.02268 0.02278 0.02294 0.02300 Eigenvalues --- 0.02303 0.02312 0.02336 0.02538 0.04079 Eigenvalues --- 0.07216 0.07661 0.15959 0.15968 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16024 0.16586 Eigenvalues --- 0.16712 0.22064 0.22758 0.23064 0.24062 Eigenvalues --- 0.24839 0.24992 0.25787 0.30132 0.33844 Eigenvalues --- 0.34801 0.34814 0.34932 0.35961 0.35992 Eigenvalues --- 0.36005 0.37527 0.43530 0.44213 0.45102 Eigenvalues --- 0.47546 0.47968 0.48573 0.48875 0.51806 Eigenvalues --- 0.53915 0.54706 0.56199 0.97750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.93440644D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.06411053 RMS(Int)= 0.00312712 Iteration 2 RMS(Cart)= 0.00340857 RMS(Int)= 0.00016868 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00016854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 -0.00012 -0.00504 0.00240 -0.00264 2.85912 R2 2.06614 -0.00003 0.00064 -0.00015 0.00049 2.06664 R3 2.06011 0.00003 -0.00015 -0.00004 -0.00019 2.05992 R4 2.05706 -0.00002 0.00041 0.00003 0.00043 2.05749 R5 2.32164 -0.00069 -0.00085 0.00035 -0.00050 2.32114 R6 2.57779 0.00014 -0.00079 0.00114 0.00035 2.57814 R7 2.67898 -0.00036 -0.00458 -0.00025 -0.00482 2.67416 R8 1.91015 -0.00137 -0.00412 0.00097 -0.00314 1.90700 R9 2.63726 0.00005 0.00119 -0.00053 0.00066 2.63792 R10 2.64133 0.00015 0.00266 0.00037 0.00302 2.64435 R11 2.62913 -0.00010 0.00203 -0.00023 0.00179 2.63092 R12 2.03889 -0.00014 -0.00208 0.00059 -0.00148 2.03741 R13 2.63107 -0.00023 -0.00400 0.00067 -0.00333 2.62774 R14 2.05017 -0.00012 -0.00048 0.00012 -0.00036 2.04981 R15 2.59189 -0.00032 0.00294 -0.00069 0.00225 2.59414 R16 2.63290 -0.00024 0.00009 0.00043 0.00052 2.63342 R17 1.82489 -0.00007 0.00010 -0.00009 0.00000 1.82490 R18 2.62075 -0.00026 -0.00262 0.00006 -0.00256 2.61818 R19 2.04640 -0.00004 -0.00003 -0.00004 -0.00007 2.04633 R20 2.04891 -0.00006 -0.00025 0.00032 0.00008 2.04898 A1 1.89925 0.00008 -0.00764 0.00196 -0.00567 1.89358 A2 1.97170 -0.00017 0.00173 0.00179 0.00351 1.97522 A3 1.90355 -0.00005 0.00595 -0.00255 0.00339 1.90695 A4 1.88868 0.00008 0.00087 -0.00000 0.00087 1.88955 A5 1.88638 0.00005 -0.00250 -0.00008 -0.00257 1.88381 A6 1.91238 0.00003 0.00126 -0.00113 0.00010 1.91248 A7 2.12917 -0.00069 -0.00388 0.00044 -0.00345 2.12572 A8 1.99975 0.00072 -0.00042 0.00226 0.00182 2.00157 A9 2.15413 -0.00003 0.00448 -0.00274 0.00173 2.15586 A10 2.24040 -0.00013 0.00750 -0.00089 0.00569 2.24610 A11 2.02664 0.00005 -0.00507 0.00047 -0.00554 2.02111 A12 2.01254 0.00007 -0.00662 0.00029 -0.00726 2.00528 A13 2.14589 0.00037 0.00881 -0.00136 0.00746 2.15335 A14 2.06018 -0.00022 -0.00676 0.00101 -0.00574 2.05444 A15 2.07653 -0.00015 -0.00205 0.00039 -0.00166 2.07486 A16 2.09756 -0.00006 -0.00010 -0.00035 -0.00045 2.09711 A17 2.09352 0.00004 -0.00264 0.00083 -0.00181 2.09171 A18 2.09209 0.00002 0.00274 -0.00048 0.00226 2.09435 A19 2.10220 0.00009 0.00047 0.00047 0.00093 2.10313 A20 2.08697 -0.00007 -0.00158 -0.00042 -0.00200 2.08497 A21 2.09399 -0.00002 0.00110 -0.00004 0.00106 2.09505 A22 2.14435 -0.00035 0.00070 -0.00030 0.00040 2.14474 A23 2.08786 0.00003 0.00050 -0.00034 0.00015 2.08801 A24 2.05098 0.00032 -0.00119 0.00064 -0.00055 2.05043 A25 1.91596 0.00037 0.00016 0.00028 0.00044 1.91640 A26 2.09212 0.00001 0.00030 -0.00017 0.00012 2.09225 A27 2.08661 0.00004 -0.00202 0.00085 -0.00117 2.08545 A28 2.10442 -0.00004 0.00174 -0.00068 0.00106 2.10548 A29 2.11002 0.00008 0.00091 0.00000 0.00090 2.11092 A30 2.08955 -0.00006 -0.00004 -0.00017 -0.00022 2.08933 A31 2.08362 -0.00002 -0.00087 0.00017 -0.00069 2.08292 D1 1.49519 -0.00021 -0.04384 -0.02597 -0.06982 1.42537 D2 -1.63003 -0.00001 -0.05438 -0.02331 -0.07768 -1.70771 D3 -2.69002 -0.00016 -0.04689 -0.02348 -0.07039 -2.76041 D4 0.46794 0.00003 -0.05744 -0.02081 -0.07825 0.38969 D5 -0.55893 -0.00028 -0.03988 -0.02555 -0.06543 -0.62435 D6 2.59904 -0.00009 -0.05042 -0.02289 -0.07328 2.52575 D7 3.05996 -0.00007 -0.04547 0.00140 -0.04404 3.01592 D8 0.01444 0.00016 0.02293 0.00314 0.02608 0.04052 D9 -0.06500 0.00013 -0.05607 0.00407 -0.05200 -0.11700 D10 -3.11052 0.00036 0.01234 0.00581 0.01812 -3.09240 D11 0.50965 -0.00024 -0.02795 -0.02954 -0.05753 0.45211 D12 -2.66928 -0.00017 -0.02784 -0.02796 -0.05586 -2.72513 D13 -2.72736 -0.00047 -0.09585 -0.03126 -0.12706 -2.85442 D14 0.37690 -0.00039 -0.09574 -0.02969 -0.12538 0.25152 D15 3.11355 0.00006 0.00519 0.00007 0.00527 3.11882 D16 -0.03395 0.00009 0.00415 0.00118 0.00533 -0.02862 D17 0.00962 -0.00001 0.00518 -0.00152 0.00365 0.01328 D18 -3.13788 0.00001 0.00413 -0.00042 0.00371 -3.13416 D19 -3.10456 -0.00010 -0.00817 -0.00008 -0.00825 -3.11280 D20 0.03826 -0.00010 -0.00119 -0.00350 -0.00468 0.03358 D21 0.00123 -0.00002 -0.00783 0.00139 -0.00644 -0.00521 D22 -3.13915 -0.00002 -0.00084 -0.00203 -0.00287 3.14117 D23 -0.01185 0.00003 -0.00155 0.00218 0.00062 -0.01123 D24 3.13798 0.00001 -0.00009 0.00081 0.00071 3.13869 D25 3.13564 0.00001 -0.00049 0.00107 0.00058 3.13622 D26 0.00229 -0.00001 0.00097 -0.00030 0.00067 0.00296 D27 -3.13827 -0.00000 -0.00455 0.00264 -0.00190 -3.14018 D28 0.00312 -0.00002 0.00040 -0.00264 -0.00225 0.00087 D29 -0.00496 0.00001 -0.00602 0.00402 -0.00201 -0.00696 D30 3.13644 -0.00001 -0.00107 -0.00127 -0.00235 3.13409 D31 0.00369 0.00000 0.00446 -0.00170 0.00276 0.00645 D32 -3.13770 0.00002 -0.00039 0.00349 0.00310 -3.13461 D33 0.00770 -0.00000 -0.00297 0.00248 -0.00048 0.00722 D34 3.14146 0.00002 -0.00030 0.00218 0.00188 -3.13984 D35 -3.13409 -0.00002 0.00172 -0.00253 -0.00081 -3.13489 D36 -0.00032 -0.00000 0.00439 -0.00283 0.00156 0.00124 D37 -0.00991 0.00003 0.00675 -0.00188 0.00488 -0.00503 D38 3.13047 0.00003 -0.00021 0.00153 0.00132 3.13179 D39 3.13959 0.00000 0.00407 -0.00158 0.00249 -3.14110 D40 -0.00321 0.00001 -0.00289 0.00182 -0.00107 -0.00428 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.304992 0.001800 NO RMS Displacement 0.064347 0.001200 NO Predicted change in Energy=-1.036538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168818 -0.132580 -0.079662 2 6 0 0.126575 0.170098 1.373003 3 8 0 1.259016 0.448438 1.758763 4 7 0 -0.954903 0.097070 2.201480 5 6 0 -0.995159 0.183907 3.613343 6 6 0 -0.035128 0.859220 4.368922 7 6 0 -0.155189 0.925452 5.754377 8 6 0 -1.236070 0.333219 6.398237 9 8 0 -1.403809 0.370033 7.760210 10 1 0 -0.677597 0.860350 8.166132 11 6 0 -2.204523 -0.331914 5.648790 12 6 0 -2.080273 -0.406246 4.270893 13 1 0 -2.834042 -0.933767 3.697126 14 1 0 -3.046113 -0.790849 6.152493 15 1 0 0.598768 1.450826 6.330683 16 1 0 0.803679 1.325553 3.877653 17 1 0 -1.821836 -0.184268 1.768299 18 1 0 0.095129 -1.175285 -0.277386 19 1 0 -1.216879 0.010348 -0.343057 20 1 0 0.455337 0.496924 -0.711794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512980 0.000000 3 O 2.399188 1.228295 0.000000 4 N 2.423692 1.364295 2.284928 0.000000 5 C 3.797538 2.505514 2.930998 1.415104 0.000000 6 C 4.559764 3.078403 2.942190 2.474806 1.395925 7 C 5.929218 4.454928 4.265260 3.734814 2.416498 8 C 6.581731 5.209260 5.269103 4.212789 2.799279 9 O 7.952448 6.571032 6.566137 5.583503 4.171108 10 H 8.320931 6.875299 6.706304 6.019681 4.613708 11 C 6.082680 4.895751 5.266627 3.691818 2.423154 12 C 4.759819 3.687833 4.265224 2.408786 1.399330 13 H 4.691423 3.922412 4.735068 2.613569 2.153533 14 H 6.895789 5.816604 6.274937 4.557637 3.406441 15 H 6.647472 5.142161 4.726855 4.614852 3.395530 16 H 4.328077 2.840215 2.338024 2.722377 2.146866 17 H 2.479939 2.019440 3.145164 1.009143 2.055027 18 H 1.093616 2.129514 2.852545 2.977622 4.263087 19 H 1.090062 2.185235 3.277137 2.559458 3.966407 20 H 1.088777 2.135715 2.598443 3.261262 4.572607 6 7 8 9 10 6 C 0.000000 7 C 1.392223 0.000000 8 C 2.416001 1.390539 0.000000 9 O 3.689638 2.427120 1.372757 0.000000 10 H 3.851178 2.468544 1.927488 0.965695 0.000000 11 C 2.786241 2.406634 1.393547 2.364735 3.176477 12 C 2.406997 2.771298 2.405220 3.638070 4.329510 13 H 3.391170 3.855545 3.384490 4.500457 5.276469 14 H 3.869094 3.385503 2.144802 2.574795 3.520095 15 H 2.144837 1.084711 2.149474 2.687374 2.312281 16 H 1.078150 2.145134 3.390965 4.567304 4.560881 17 H 3.323317 4.460718 4.695449 6.031998 6.582764 18 H 5.073890 6.392020 6.972204 8.320924 8.719743 19 H 4.931518 6.256461 6.749049 8.113400 8.568525 20 H 5.117176 6.509051 7.310281 8.674525 8.957298 11 12 13 14 15 11 C 0.000000 12 C 1.385483 0.000000 13 H 2.137174 1.084276 0.000000 14 H 1.082872 2.149694 2.468648 0.000000 15 H 3.391398 3.855997 4.940252 4.282758 0.000000 16 H 3.864376 3.386878 4.286039 4.947216 2.464758 17 H 3.902110 2.525676 2.303625 4.592162 5.417398 18 H 6.412428 5.100062 4.943189 7.166487 7.128582 19 H 6.082336 4.712487 4.453050 6.795600 7.064726 20 H 6.943980 5.663232 5.683790 7.812614 7.108233 16 17 18 19 20 16 H 0.000000 17 H 3.690835 0.000000 18 H 4.901080 2.973499 0.000000 19 H 4.860742 2.204920 1.769577 0.000000 20 H 4.676644 3.435171 1.764863 1.780176 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.958675 0.458641 0.001494 2 6 0 -2.605888 -0.217143 0.050388 3 8 0 -2.487416 -1.409268 0.321515 4 7 0 -1.549276 0.603104 -0.218065 5 6 0 -0.165447 0.324154 -0.119457 6 6 0 0.368394 -0.961229 -0.226284 7 6 0 1.744590 -1.155890 -0.145787 8 6 0 2.601371 -0.074531 0.027966 9 8 0 3.964851 -0.209897 0.111986 10 1 0 4.207037 -1.140855 0.026953 11 6 0 2.075869 1.212634 0.122987 12 6 0 0.705706 1.405649 0.052547 13 1 0 0.305577 2.409878 0.136661 14 1 0 2.745372 2.053179 0.256632 15 1 0 2.147054 -2.159850 -0.227542 16 1 0 -0.288088 -1.804975 -0.366036 17 1 0 -1.776525 1.572380 -0.383084 18 1 0 -4.253933 0.718103 1.022033 19 1 0 -3.961655 1.369666 -0.597053 20 1 0 -4.694897 -0.239635 -0.393252 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005058 0.5455128 0.4789330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.5161967042 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.958675 0.458641 0.001494 2 C 2 1.9255 1.100 -2.605888 -0.217143 0.050388 3 O 3 1.7500 1.100 -2.487416 -1.409268 0.321515 4 N 4 1.8300 1.100 -1.549276 0.603104 -0.218065 5 C 5 1.9255 1.100 -0.165447 0.324154 -0.119457 6 C 6 1.9255 1.100 0.368394 -0.961229 -0.226284 7 C 7 1.9255 1.100 1.744590 -1.155890 -0.145787 8 C 8 1.9255 1.100 2.601371 -0.074531 0.027966 9 O 9 1.7500 1.100 3.964851 -0.209897 0.111986 10 H 10 1.4430 1.100 4.207037 -1.140855 0.026953 11 C 11 1.9255 1.100 2.075869 1.212634 0.122987 12 C 12 1.9255 1.100 0.705706 1.405649 0.052547 13 H 13 1.4430 1.100 0.305577 2.409878 0.136661 14 H 14 1.4430 1.100 2.745372 2.053179 0.256632 15 H 15 1.4430 1.100 2.147054 -2.159850 -0.227542 16 H 16 1.4430 1.100 -0.288088 -1.804975 -0.366036 17 H 17 1.4430 1.100 -1.776525 1.572380 -0.383084 18 H 18 1.4430 1.100 -4.253933 0.718103 1.022033 19 H 19 1.4430 1.100 -3.961655 1.369666 -0.597053 20 H 20 1.4430 1.100 -4.694897 -0.239635 -0.393252 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.83D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003072 0.000143 0.000483 Ang= -0.36 deg. 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1362 1154. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1566 216. Error on total polarization charges = 0.01554 SCF Done: E(RB3LYP) = -515.664320789 A.U. after 11 cycles NFock= 11 Conv=0.80D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211247 -0.001040087 -0.000495029 2 6 -0.000022520 0.002148776 -0.000117305 3 8 -0.000008220 -0.000774074 0.000173324 4 7 -0.000054667 -0.001319808 0.000027169 5 6 -0.000520233 0.000913413 0.000611891 6 6 0.000044151 -0.000431682 0.000127613 7 6 0.000420724 0.000327248 -0.000721376 8 6 -0.000928992 -0.000488477 0.001181164 9 8 0.000419437 0.000214639 -0.000921838 10 1 -0.000105820 -0.000076903 0.000039306 11 6 0.000192120 0.000203302 0.000434542 12 6 0.000303951 -0.000040077 -0.000186208 13 1 -0.000036867 0.000148527 -0.000035584 14 1 -0.000050904 -0.000057132 -0.000152399 15 1 -0.000002904 -0.000053243 0.000039882 16 1 0.000231588 0.000084266 0.000043993 17 1 -0.000046942 -0.000295795 -0.000094150 18 1 0.000013392 0.000211296 -0.000196636 19 1 0.000001989 0.000034357 0.000023223 20 1 -0.000060530 0.000291454 0.000218417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148776 RMS 0.000504814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910385 RMS 0.000247599 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.46D-04 DEPred=-1.04D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2852D-01 Trust test= 1.41D+00 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00116 0.00776 0.01924 0.02203 0.02226 Eigenvalues --- 0.02248 0.02270 0.02279 0.02295 0.02304 Eigenvalues --- 0.02306 0.02319 0.02342 0.03046 0.03931 Eigenvalues --- 0.07271 0.07677 0.15913 0.15978 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16074 0.16615 Eigenvalues --- 0.16874 0.22056 0.22740 0.23066 0.24073 Eigenvalues --- 0.24779 0.24994 0.25378 0.29859 0.33827 Eigenvalues --- 0.34813 0.34829 0.34889 0.35959 0.35993 Eigenvalues --- 0.36005 0.37399 0.43671 0.44494 0.45725 Eigenvalues --- 0.47523 0.48197 0.48690 0.49114 0.51759 Eigenvalues --- 0.53997 0.56223 0.58837 0.97812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.33077046D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49255 2.50745 -2.00000 Iteration 1 RMS(Cart)= 0.04124388 RMS(Int)= 0.00131852 Iteration 2 RMS(Cart)= 0.00140855 RMS(Int)= 0.00025563 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00025563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85912 0.00050 -0.00370 0.00228 -0.00142 2.85770 R2 2.06664 -0.00016 0.00039 -0.00012 0.00028 2.06691 R3 2.05992 -0.00000 -0.00005 -0.00015 -0.00020 2.05972 R4 2.05749 0.00001 0.00019 0.00015 0.00034 2.05783 R5 2.32114 -0.00013 -0.00059 0.00039 -0.00021 2.32093 R6 2.57814 0.00039 -0.00096 0.00116 0.00019 2.57834 R7 2.67416 0.00051 -0.00213 -0.00077 -0.00290 2.67125 R8 1.90700 0.00016 -0.00252 0.00113 -0.00139 1.90561 R9 2.63792 -0.00006 0.00085 -0.00051 0.00034 2.63826 R10 2.64435 -0.00022 0.00112 0.00063 0.00175 2.64610 R11 2.63092 -0.00034 0.00112 -0.00001 0.00111 2.63203 R12 2.03741 0.00020 -0.00132 0.00051 -0.00081 2.03659 R13 2.62774 0.00059 -0.00231 0.00040 -0.00191 2.62583 R14 2.04981 -0.00001 -0.00030 0.00014 -0.00015 2.04965 R15 2.59414 -0.00091 0.00180 -0.00042 0.00138 2.59552 R16 2.63342 -0.00020 -0.00017 0.00062 0.00045 2.63387 R17 1.82490 -0.00010 0.00009 -0.00006 0.00003 1.82493 R18 2.61818 0.00025 -0.00132 -0.00017 -0.00149 2.61669 R19 2.04633 -0.00001 0.00000 -0.00004 -0.00004 2.04629 R20 2.04898 -0.00003 -0.00029 0.00036 0.00007 2.04906 A1 1.89358 0.00045 -0.00476 0.00161 -0.00313 1.89045 A2 1.97522 -0.00005 -0.00005 0.00242 0.00235 1.97756 A3 1.90695 -0.00049 0.00423 -0.00252 0.00170 1.90864 A4 1.88955 -0.00004 0.00043 0.00013 0.00056 1.89011 A5 1.88381 0.00008 -0.00120 -0.00058 -0.00177 1.88205 A6 1.91248 0.00007 0.00121 -0.00112 0.00005 1.91253 A7 2.12572 -0.00021 -0.00213 0.00043 -0.00172 2.12400 A8 2.00157 0.00064 -0.00134 0.00237 0.00100 2.00257 A9 2.15586 -0.00043 0.00361 -0.00284 0.00074 2.15660 A10 2.24610 -0.00054 0.00461 -0.00033 0.00290 2.24899 A11 2.02111 0.00023 -0.00226 -0.00009 -0.00377 2.01734 A12 2.00528 0.00034 -0.00294 -0.00054 -0.00488 2.00040 A13 2.15335 -0.00029 0.00503 -0.00079 0.00424 2.15759 A14 2.05444 0.00025 -0.00384 0.00050 -0.00334 2.05110 A15 2.07486 0.00005 -0.00120 0.00032 -0.00089 2.07397 A16 2.09711 -0.00003 0.00013 -0.00041 -0.00029 2.09682 A17 2.09171 0.00016 -0.00173 0.00062 -0.00110 2.09061 A18 2.09435 -0.00013 0.00159 -0.00020 0.00139 2.09574 A19 2.10313 0.00011 -0.00001 0.00058 0.00057 2.10370 A20 2.08497 -0.00001 -0.00056 -0.00062 -0.00118 2.08379 A21 2.09505 -0.00010 0.00056 0.00005 0.00062 2.09567 A22 2.14474 -0.00018 0.00050 -0.00004 0.00046 2.14520 A23 2.08801 -0.00016 0.00042 -0.00040 0.00002 2.08803 A24 2.05043 0.00034 -0.00091 0.00044 -0.00047 2.04996 A25 1.91640 0.00016 -0.00006 -0.00002 -0.00008 1.91632 A26 2.09225 -0.00006 0.00024 -0.00012 0.00011 2.09236 A27 2.08545 0.00020 -0.00143 0.00076 -0.00067 2.08478 A28 2.10548 -0.00014 0.00120 -0.00064 0.00056 2.10604 A29 2.11092 0.00009 0.00045 0.00004 0.00047 2.11139 A30 2.08933 -0.00009 0.00007 -0.00016 -0.00010 2.08923 A31 2.08292 -0.00000 -0.00051 0.00014 -0.00038 2.08255 D1 1.42537 -0.00031 -0.00841 -0.03768 -0.04611 1.37926 D2 -1.70771 -0.00002 -0.01496 -0.03223 -0.04718 -1.75489 D3 -2.76041 -0.00008 -0.01117 -0.03487 -0.04608 -2.80649 D4 0.38969 0.00021 -0.01773 -0.02942 -0.04715 0.34255 D5 -0.62435 -0.00038 -0.00668 -0.03649 -0.04316 -0.66751 D6 2.52575 -0.00009 -0.01323 -0.03104 -0.04423 2.48152 D7 3.01592 0.00025 -0.02312 -0.00518 -0.02824 2.98768 D8 0.04052 -0.00007 0.00970 0.00222 0.01192 0.05244 D9 -0.11700 0.00054 -0.02968 0.00036 -0.02932 -0.14631 D10 -3.09240 0.00021 0.00314 0.00776 0.01085 -3.08155 D11 0.45211 -0.00055 0.00125 -0.04095 -0.03979 0.41233 D12 -2.72513 -0.00043 0.00050 -0.03979 -0.03937 -2.76450 D13 -2.85442 -0.00023 -0.03137 -0.04826 -0.07955 -2.93397 D14 0.25152 -0.00012 -0.03212 -0.04709 -0.07913 0.17239 D15 3.11882 0.00004 0.00252 -0.00005 0.00247 3.12129 D16 -0.02862 0.00003 0.00144 0.00073 0.00218 -0.02644 D17 0.01328 -0.00008 0.00333 -0.00123 0.00210 0.01537 D18 -3.13416 -0.00008 0.00225 -0.00044 0.00180 -3.13237 D19 -3.11280 -0.00002 -0.00399 -0.00016 -0.00415 -3.11695 D20 0.03358 -0.00012 0.00119 -0.00368 -0.00249 0.03109 D21 -0.00521 0.00008 -0.00456 0.00092 -0.00364 -0.00885 D22 3.14117 -0.00002 0.00061 -0.00260 -0.00198 3.13919 D23 -0.01123 0.00003 -0.00187 0.00218 0.00031 -0.01092 D24 3.13869 -0.00000 -0.00045 0.00071 0.00025 3.13894 D25 3.13622 0.00004 -0.00078 0.00140 0.00061 3.13683 D26 0.00296 0.00000 0.00063 -0.00007 0.00056 0.00351 D27 -3.14018 0.00001 -0.00358 0.00247 -0.00111 -3.14129 D28 0.00087 0.00001 0.00154 -0.00279 -0.00125 -0.00038 D29 -0.00696 0.00004 -0.00500 0.00394 -0.00107 -0.00803 D30 3.13409 0.00005 0.00012 -0.00132 -0.00121 3.13288 D31 0.00645 -0.00001 0.00306 -0.00143 0.00163 0.00808 D32 -3.13461 -0.00001 -0.00196 0.00372 0.00177 -3.13284 D33 0.00722 -0.00001 -0.00272 0.00246 -0.00025 0.00696 D34 -3.13984 -0.00000 -0.00126 0.00236 0.00111 -3.13873 D35 -3.13489 -0.00000 0.00213 -0.00251 -0.00039 -3.13528 D36 0.00124 0.00000 0.00360 -0.00261 0.00098 0.00222 D37 -0.00503 -0.00004 0.00427 -0.00155 0.00273 -0.00230 D38 3.13179 0.00006 -0.00088 0.00195 0.00108 3.13287 D39 -3.14110 -0.00004 0.00281 -0.00146 0.00135 -3.13975 D40 -0.00428 0.00006 -0.00235 0.00205 -0.00030 -0.00458 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.196596 0.001800 NO RMS Displacement 0.041298 0.001200 NO Predicted change in Energy=-3.732175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168656 -0.145352 -0.077008 2 6 0 0.118975 0.200437 1.366786 3 8 0 1.241593 0.530402 1.740004 4 7 0 -0.956042 0.105859 2.201636 5 6 0 -0.993819 0.191586 3.612095 6 6 0 -0.023275 0.845897 4.373035 7 6 0 -0.145184 0.906865 5.759160 8 6 0 -1.236513 0.330789 6.397856 9 8 0 -1.405816 0.362263 7.760506 10 1 0 -0.672281 0.838257 8.170330 11 6 0 -2.216134 -0.312352 5.643303 12 6 0 -2.092056 -0.380408 4.265859 13 1 0 -2.855379 -0.890037 3.688492 14 1 0 -3.066678 -0.757917 6.143918 15 1 0 0.617178 1.416141 6.338697 16 1 0 0.823996 1.299037 3.884902 17 1 0 -1.808296 -0.227605 1.778138 18 1 0 0.179169 -1.165716 -0.261916 19 1 0 -1.227560 -0.093686 -0.330103 20 1 0 0.394940 0.522072 -0.727184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512231 0.000000 3 O 2.397285 1.228185 0.000000 4 N 2.423903 1.364398 2.285375 0.000000 5 C 3.795247 2.505953 2.935402 1.413567 0.000000 6 C 4.561425 3.078050 2.938075 2.476426 1.396104 7 C 5.930309 4.456655 4.268312 3.735650 2.416959 8 C 6.579581 5.212102 5.279814 4.211593 2.799775 9 O 7.950778 6.575016 6.579019 5.582927 4.172312 10 H 8.321040 6.879034 6.716158 6.020152 4.615092 11 C 6.077995 4.899417 5.282221 3.688876 2.423595 12 C 4.755546 3.691973 4.280506 2.405826 1.400254 13 H 4.685300 3.927625 4.753886 2.609604 2.154333 14 H 6.890116 5.821325 6.294079 4.554392 3.407115 15 H 6.649591 5.142572 4.724659 4.615965 3.395468 16 H 4.332245 2.836351 2.316415 2.724995 2.146002 17 H 2.477247 2.016632 3.142905 1.008408 2.049998 18 H 1.093763 2.126656 2.830768 2.995780 4.269207 19 H 1.089956 2.186115 3.282003 2.554064 3.959411 20 H 1.088955 2.136426 2.608430 3.252134 4.568064 6 7 8 9 10 6 C 0.000000 7 C 1.392810 0.000000 8 C 2.416025 1.389530 0.000000 9 O 3.690566 2.427173 1.373488 0.000000 10 H 3.852364 2.469064 1.928094 0.965712 0.000000 11 C 2.786350 2.405981 1.393785 2.365221 3.176987 12 C 2.407315 2.770799 2.404821 3.638000 4.329642 13 H 3.391589 3.855084 3.384050 4.500087 5.276342 14 H 3.869178 3.384474 2.144590 2.574222 3.519553 15 H 2.144571 1.084630 2.148874 2.687881 2.313338 16 H 1.077720 2.146148 3.390890 4.568360 4.562461 17 H 3.327492 4.461110 4.688340 6.024837 6.579264 18 H 5.056713 6.376061 6.971101 8.319024 8.708826 19 H 4.944960 6.265122 6.741341 8.105407 8.569376 20 H 5.127573 6.520158 7.311937 8.678084 8.966866 11 12 13 14 15 11 C 0.000000 12 C 1.384695 0.000000 13 H 2.136267 1.084313 0.000000 14 H 1.082852 2.149304 2.468040 0.000000 15 H 3.391006 3.855411 4.939706 4.281969 0.000000 16 H 3.864057 3.386595 4.285840 4.946873 2.465278 17 H 3.887546 2.508511 2.276983 4.574363 5.420657 18 H 6.429411 5.126004 4.989009 7.192812 7.101122 19 H 6.058603 4.685342 4.408296 6.762877 7.082057 20 H 6.935206 5.650672 5.661874 7.799565 7.125688 16 17 18 19 20 16 H 0.000000 17 H 3.701088 0.000000 18 H 4.866921 2.998648 0.000000 19 H 4.890279 2.190860 1.769967 0.000000 20 H 4.696712 3.419489 1.763990 1.780264 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.954849 0.470505 0.036682 2 6 0 -2.608058 -0.217241 0.037806 3 8 0 -2.498275 -1.420806 0.256475 4 7 0 -1.547380 0.603981 -0.211474 5 6 0 -0.165582 0.321770 -0.115754 6 6 0 0.368149 -0.965513 -0.200258 7 6 0 1.745249 -1.158228 -0.120414 8 6 0 2.602093 -0.074813 0.030669 9 8 0 3.966508 -0.208434 0.114258 10 1 0 4.208705 -1.140710 0.044973 11 6 0 2.077103 1.214336 0.102208 12 6 0 0.707669 1.406512 0.030803 13 1 0 0.308571 2.412622 0.095603 14 1 0 2.747775 2.056671 0.217267 15 1 0 2.146669 -2.163768 -0.185006 16 1 0 -0.289360 -1.810725 -0.321826 17 1 0 -1.769809 1.581373 -0.321548 18 1 0 -4.252757 0.644554 1.074600 19 1 0 -3.949367 1.428598 -0.482966 20 1 0 -4.695266 -0.186528 -0.417092 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6011740 0.5456307 0.4780955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.5183090287 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.954849 0.470505 0.036682 2 C 2 1.9255 1.100 -2.608058 -0.217241 0.037806 3 O 3 1.7500 1.100 -2.498275 -1.420806 0.256475 4 N 4 1.8300 1.100 -1.547380 0.603981 -0.211474 5 C 5 1.9255 1.100 -0.165582 0.321770 -0.115754 6 C 6 1.9255 1.100 0.368149 -0.965513 -0.200258 7 C 7 1.9255 1.100 1.745249 -1.158228 -0.120414 8 C 8 1.9255 1.100 2.602093 -0.074813 0.030669 9 O 9 1.7500 1.100 3.966508 -0.208434 0.114258 10 H 10 1.4430 1.100 4.208705 -1.140710 0.044973 11 C 11 1.9255 1.100 2.077103 1.214336 0.102208 12 C 12 1.9255 1.100 0.707669 1.406512 0.030803 13 H 13 1.4430 1.100 0.308571 2.412622 0.095603 14 H 14 1.4430 1.100 2.747775 2.056671 0.217267 15 H 15 1.4430 1.100 2.146669 -2.163768 -0.185006 16 H 16 1.4430 1.100 -0.289360 -1.810725 -0.321826 17 H 17 1.4430 1.100 -1.769809 1.581373 -0.321548 18 H 18 1.4430 1.100 -4.252757 0.644554 1.074600 19 H 19 1.4430 1.100 -3.949367 1.428598 -0.482966 20 H 20 1.4430 1.100 -4.695266 -0.186528 -0.417092 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.77D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001738 0.000062 0.000352 Ang= -0.20 deg. 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= 8306688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1661 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 979 525. Error on total polarization charges = 0.01557 SCF Done: E(RB3LYP) = -515.664344915 A.U. after 11 cycles NFock= 11 Conv=0.49D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198083 -0.001294960 -0.000778571 2 6 0.000034815 0.002303023 -0.000138085 3 8 0.000231539 -0.000636330 0.000386642 4 7 0.000665196 -0.002193911 -0.000108249 5 6 -0.001003094 0.001397034 0.001440679 6 6 -0.000196875 -0.000549967 0.000154414 7 6 0.000808309 0.000530985 -0.001200890 8 6 -0.001314996 -0.000632146 0.001787605 9 8 0.000439120 0.000230728 -0.001252212 10 1 -0.000100821 -0.000093306 0.000002111 11 6 0.000213713 0.000268843 0.000802490 12 6 0.000628170 -0.000132346 -0.000484745 13 1 -0.000059796 0.000159207 -0.000029012 14 1 -0.000084368 -0.000092711 -0.000202076 15 1 0.000021789 -0.000067250 0.000100691 16 1 0.000431600 0.000182829 0.000022006 17 1 -0.000742812 -0.000188182 -0.000488045 18 1 -0.000095404 0.000308667 -0.000236133 19 1 -0.000009281 0.000127535 -0.000053721 20 1 -0.000064886 0.000372259 0.000275100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303023 RMS 0.000723523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279091 RMS 0.000386646 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.41D-05 DEPred=-3.73D-05 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.3934D+00 5.2285D-01 Trust test= 6.46D-01 RLast= 1.74D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00193 0.00784 0.01815 0.02211 0.02226 Eigenvalues --- 0.02249 0.02270 0.02280 0.02295 0.02303 Eigenvalues --- 0.02306 0.02315 0.02344 0.03165 0.03796 Eigenvalues --- 0.07180 0.07674 0.15873 0.15966 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16114 0.16506 Eigenvalues --- 0.16619 0.22038 0.22701 0.23043 0.24092 Eigenvalues --- 0.24699 0.24994 0.25302 0.29916 0.33246 Eigenvalues --- 0.34810 0.34831 0.34897 0.35957 0.35994 Eigenvalues --- 0.36005 0.37069 0.43631 0.44279 0.45895 Eigenvalues --- 0.47506 0.48251 0.48716 0.48865 0.51539 Eigenvalues --- 0.53991 0.55380 0.56948 0.97566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-8.40162130D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13784 -2.00000 0.34612 0.51604 Iteration 1 RMS(Cart)= 0.02622225 RMS(Int)= 0.00045534 Iteration 2 RMS(Cart)= 0.00055054 RMS(Int)= 0.00022300 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85770 0.00087 0.00196 0.00029 0.00226 2.85996 R2 2.06691 -0.00028 -0.00027 -0.00051 -0.00079 2.06612 R3 2.05972 0.00003 -0.00002 0.00021 0.00019 2.05990 R4 2.05783 0.00003 -0.00010 0.00013 0.00003 2.05786 R5 2.32093 0.00016 0.00042 -0.00036 0.00006 2.32099 R6 2.57834 0.00064 0.00012 0.00042 0.00054 2.57887 R7 2.67125 0.00122 0.00204 0.00146 0.00350 2.67475 R8 1.90561 0.00090 0.00219 -0.00065 0.00154 1.90716 R9 2.63826 -0.00010 -0.00049 0.00014 -0.00035 2.63790 R10 2.64610 -0.00040 -0.00131 -0.00020 -0.00150 2.64459 R11 2.63203 -0.00052 -0.00081 -0.00051 -0.00132 2.63071 R12 2.03659 0.00041 0.00089 0.00030 0.00119 2.03778 R13 2.62583 0.00102 0.00173 0.00047 0.00219 2.62803 R14 2.04965 0.00004 0.00026 -0.00016 0.00010 2.04975 R15 2.59552 -0.00128 -0.00113 -0.00113 -0.00225 2.59326 R16 2.63387 -0.00023 0.00004 -0.00057 -0.00053 2.63334 R17 1.82493 -0.00012 0.00001 -0.00011 -0.00010 1.82484 R18 2.61669 0.00056 0.00119 0.00031 0.00150 2.61819 R19 2.04629 0.00001 0.00003 -0.00000 0.00002 2.04632 R20 2.04906 -0.00002 0.00008 -0.00022 -0.00014 2.04891 A1 1.89045 0.00058 0.00329 0.00103 0.00431 1.89476 A2 1.97756 0.00002 -0.00080 -0.00049 -0.00129 1.97628 A3 1.90864 -0.00067 -0.00253 -0.00128 -0.00379 1.90485 A4 1.89011 -0.00007 -0.00034 0.00117 0.00082 1.89092 A5 1.88205 0.00011 0.00085 0.00065 0.00150 1.88354 A6 1.91253 0.00005 -0.00036 -0.00096 -0.00129 1.91123 A7 2.12400 -0.00011 0.00202 -0.00200 0.00003 2.12403 A8 2.00257 0.00072 -0.00032 0.00218 0.00187 2.00444 A9 2.15660 -0.00062 -0.00181 -0.00017 -0.00196 2.15464 A10 2.24899 -0.00078 -0.00355 -0.00074 -0.00306 2.24593 A11 2.01734 0.00033 0.00179 0.00082 0.00385 2.02118 A12 2.00040 0.00056 0.00242 0.00203 0.00568 2.00608 A13 2.15759 -0.00068 -0.00388 -0.00001 -0.00389 2.15370 A14 2.05110 0.00057 0.00290 0.00060 0.00349 2.05459 A15 2.07397 0.00011 0.00095 -0.00049 0.00047 2.07444 A16 2.09682 0.00003 0.00008 0.00021 0.00029 2.09711 A17 2.09061 0.00021 0.00099 0.00027 0.00126 2.09187 A18 2.09574 -0.00024 -0.00107 -0.00048 -0.00155 2.09419 A19 2.10370 0.00010 -0.00028 0.00019 -0.00009 2.10361 A20 2.08379 0.00004 0.00078 0.00012 0.00090 2.08469 A21 2.09567 -0.00014 -0.00050 -0.00031 -0.00081 2.09486 A22 2.14520 -0.00014 -0.00000 -0.00076 -0.00077 2.14443 A23 2.08803 -0.00024 -0.00024 -0.00023 -0.00046 2.08757 A24 2.04996 0.00039 0.00024 0.00099 0.00123 2.05119 A25 1.91632 0.00010 -0.00051 0.00095 0.00044 1.91676 A26 2.09236 -0.00010 -0.00006 -0.00007 -0.00012 2.09223 A27 2.08478 0.00029 0.00077 0.00047 0.00124 2.08602 A28 2.10604 -0.00019 -0.00072 -0.00040 -0.00112 2.10492 A29 2.11139 0.00010 -0.00048 0.00041 -0.00006 2.11134 A30 2.08923 -0.00008 0.00008 0.00001 0.00009 2.08932 A31 2.08255 -0.00002 0.00040 -0.00042 -0.00002 2.08252 D1 1.37926 -0.00024 0.01904 -0.00423 0.01482 1.39408 D2 -1.75489 -0.00007 0.02733 -0.00695 0.02036 -1.73453 D3 -2.80649 0.00009 0.02036 -0.00236 0.01802 -2.78847 D4 0.34255 0.00026 0.02864 -0.00509 0.02356 0.36611 D5 -0.66751 -0.00034 0.01758 -0.00488 0.01270 -0.65481 D6 2.48152 -0.00017 0.02587 -0.00760 0.01824 2.49976 D7 2.98768 0.00066 0.01757 0.02076 0.03829 3.02597 D8 0.05244 -0.00006 -0.01484 0.00738 -0.00746 0.04498 D9 -0.14631 0.00083 0.02594 0.01799 0.04393 -0.10238 D10 -3.08155 0.00011 -0.00647 0.00461 -0.00183 -3.08338 D11 0.41233 -0.00068 0.01154 -0.01099 0.00061 0.41294 D12 -2.76450 -0.00054 0.01055 -0.00749 0.00311 -2.76139 D13 -2.93397 0.00001 0.04376 0.00217 0.04587 -2.88809 D14 0.17239 0.00016 0.04276 0.00567 0.04837 0.22076 D15 3.12129 0.00005 -0.00307 0.00235 -0.00073 3.12056 D16 -0.02644 0.00004 -0.00319 0.00325 0.00005 -0.02639 D17 0.01537 -0.00011 -0.00210 -0.00122 -0.00332 0.01205 D18 -3.13237 -0.00012 -0.00222 -0.00032 -0.00253 -3.13490 D19 -3.11695 0.00000 0.00450 -0.00252 0.00197 -3.11498 D20 0.03109 -0.00014 0.00151 -0.00317 -0.00168 0.02941 D21 -0.00885 0.00012 0.00343 0.00082 0.00426 -0.00459 D22 3.13919 -0.00002 0.00044 0.00017 0.00061 3.13980 D23 -0.01092 0.00004 0.00021 0.00011 0.00032 -0.01060 D24 3.13894 -0.00001 -0.00030 0.00002 -0.00028 3.13866 D25 3.13683 0.00004 0.00033 -0.00080 -0.00047 3.13636 D26 0.00351 -0.00000 -0.00019 -0.00089 -0.00108 0.00244 D27 -3.14129 0.00002 0.00155 -0.00056 0.00099 -3.14030 D28 -0.00038 0.00003 0.00041 0.00142 0.00183 0.00145 D29 -0.00803 0.00006 0.00207 -0.00046 0.00161 -0.00642 D30 3.13288 0.00007 0.00093 0.00151 0.00244 3.13533 D31 0.00808 -0.00002 -0.00168 0.00042 -0.00126 0.00683 D32 -3.13284 -0.00003 -0.00056 -0.00151 -0.00208 -3.13492 D33 0.00696 -0.00002 0.00089 -0.00181 -0.00092 0.00604 D34 -3.13873 -0.00002 -0.00028 -0.00097 -0.00126 -3.13999 D35 -3.13528 -0.00001 -0.00019 0.00005 -0.00013 -3.13541 D36 0.00222 -0.00001 -0.00136 0.00089 -0.00047 0.00175 D37 -0.00230 -0.00006 -0.00284 0.00070 -0.00215 -0.00445 D38 3.13287 0.00008 0.00015 0.00135 0.00148 3.13435 D39 -3.13975 -0.00006 -0.00166 -0.00015 -0.00182 -3.14156 D40 -0.00458 0.00007 0.00133 0.00049 0.00182 -0.00276 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.122273 0.001800 NO RMS Displacement 0.026334 0.001200 NO Predicted change in Energy=-1.811438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165455 -0.127615 -0.081886 2 6 0 0.122207 0.177795 1.372223 3 8 0 1.249779 0.474119 1.758602 4 7 0 -0.956374 0.081169 2.202693 5 6 0 -0.997193 0.175675 3.614363 6 6 0 -0.029896 0.842605 4.368103 7 6 0 -0.150049 0.915309 5.753111 8 6 0 -1.237613 0.337480 6.399131 9 8 0 -1.404707 0.381632 7.760500 10 1 0 -0.673401 0.865739 8.164648 11 6 0 -2.212471 -0.320398 5.651668 12 6 0 -2.088602 -0.400613 4.274063 13 1 0 -2.848905 -0.920473 3.701998 14 1 0 -3.059468 -0.768514 6.156033 15 1 0 0.609716 1.434069 6.327726 16 1 0 0.814539 1.297923 3.875711 17 1 0 -1.817302 -0.220940 1.771339 18 1 0 0.145466 -1.154982 -0.289854 19 1 0 -1.219512 -0.028982 -0.341606 20 1 0 0.427406 0.535534 -0.710063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513426 0.000000 3 O 2.398410 1.228216 0.000000 4 N 2.426613 1.364682 2.284456 0.000000 5 C 3.800793 2.506043 2.929471 1.415418 0.000000 6 C 4.556546 3.072524 2.929650 2.475307 1.395917 7 C 5.927489 4.450869 4.255617 3.735159 2.416393 8 C 6.585547 5.210031 5.266906 4.213654 2.799807 9 O 7.956011 6.571385 6.563355 5.583950 4.171204 10 H 8.321664 6.873376 6.699957 6.020011 4.613689 11 C 6.091066 4.900263 5.270142 3.692487 2.423552 12 C 4.769415 3.693632 4.270538 2.409280 1.399459 13 H 4.706093 3.932118 4.745618 2.613977 2.153615 14 H 6.906352 5.822663 6.281015 4.557835 3.406547 15 H 6.642506 5.135455 4.712545 4.615070 3.395299 16 H 4.319158 2.828686 2.313059 2.723162 2.147118 17 H 2.484301 2.019896 3.144878 1.009224 2.055874 18 H 1.093345 2.130571 2.840712 2.992475 4.280096 19 H 1.090055 2.186362 3.280455 2.560241 3.967493 20 H 1.088970 2.134722 2.602763 3.256600 4.567235 6 7 8 9 10 6 C 0.000000 7 C 1.392110 0.000000 8 C 2.416362 1.390692 0.000000 9 O 3.689304 2.426641 1.372296 0.000000 10 H 3.850765 2.468171 1.927289 0.965661 0.000000 11 C 2.786351 2.406418 1.393504 2.364848 3.176590 12 C 2.406804 2.770780 2.405177 3.637975 4.329329 13 H 3.391010 3.854994 3.384263 4.500292 5.276231 14 H 3.869200 3.385605 2.145105 2.575925 3.521169 15 H 2.144541 1.084683 2.149472 2.686701 2.311638 16 H 1.078348 2.145100 3.391375 4.566861 4.560233 17 H 3.327030 4.463776 4.697269 6.033521 6.585118 18 H 5.071259 6.394596 6.991628 8.341008 8.731120 19 H 4.935201 6.259474 6.750716 8.114618 8.570596 20 H 5.107953 6.500023 7.304256 8.667800 8.948816 11 12 13 14 15 11 C 0.000000 12 C 1.385486 0.000000 13 H 2.136902 1.084239 0.000000 14 H 1.082865 2.149358 2.467735 0.000000 15 H 3.391157 3.855452 4.939673 4.282962 0.000000 16 H 3.864683 3.387025 4.286289 4.947520 2.464318 17 H 3.901667 2.523790 2.298042 4.590028 5.421267 18 H 6.446555 5.137068 4.995611 7.209051 7.121171 19 H 6.081959 4.711458 4.449765 6.793501 7.068705 20 H 6.940691 5.661112 5.685108 7.810385 7.097259 16 17 18 19 20 16 H 0.000000 17 H 3.696202 0.000000 18 H 4.880198 2.995565 0.000000 19 H 4.866601 2.204254 1.770231 0.000000 20 H 4.664808 3.430499 1.764627 1.779544 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.962014 0.454845 0.001960 2 6 0 -2.606124 -0.216154 0.044189 3 8 0 -2.485572 -1.412327 0.295491 4 7 0 -1.548941 0.611374 -0.200586 5 6 0 -0.164948 0.329007 -0.109799 6 6 0 0.364589 -0.958813 -0.208245 7 6 0 1.740571 -1.156710 -0.134209 8 6 0 2.602006 -0.076684 0.025473 9 8 0 3.965001 -0.216279 0.102618 10 1 0 4.203673 -1.148645 0.023679 11 6 0 2.080701 1.212635 0.113502 12 6 0 0.710737 1.409061 0.048776 13 1 0 0.314475 2.415409 0.125017 14 1 0 2.752869 2.052695 0.236323 15 1 0 2.139393 -2.162610 -0.209335 16 1 0 -0.295067 -1.802090 -0.336974 17 1 0 -1.776329 1.584315 -0.342762 18 1 0 -4.277422 0.667018 1.027096 19 1 0 -3.961527 1.390448 -0.557385 20 1 0 -4.686017 -0.230427 -0.436308 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6054949 0.5456337 0.4785159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.5378917615 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.962014 0.454845 0.001960 2 C 2 1.9255 1.100 -2.606124 -0.216154 0.044189 3 O 3 1.7500 1.100 -2.485572 -1.412327 0.295491 4 N 4 1.8300 1.100 -1.548941 0.611374 -0.200586 5 C 5 1.9255 1.100 -0.164948 0.329007 -0.109799 6 C 6 1.9255 1.100 0.364589 -0.958813 -0.208245 7 C 7 1.9255 1.100 1.740571 -1.156710 -0.134209 8 C 8 1.9255 1.100 2.602006 -0.076684 0.025473 9 O 9 1.7500 1.100 3.965001 -0.216279 0.102618 10 H 10 1.4430 1.100 4.203673 -1.148645 0.023679 11 C 11 1.9255 1.100 2.080701 1.212635 0.113502 12 C 12 1.9255 1.100 0.710737 1.409061 0.048776 13 H 13 1.4430 1.100 0.314475 2.415409 0.125017 14 H 14 1.4430 1.100 2.752869 2.052695 0.236323 15 H 15 1.4430 1.100 2.139393 -2.162610 -0.209335 16 H 16 1.4430 1.100 -0.295067 -1.802090 -0.336974 17 H 17 1.4430 1.100 -1.776329 1.584315 -0.342762 18 H 18 1.4430 1.100 -4.277422 0.667018 1.027096 19 H 19 1.4430 1.100 -3.961527 1.390448 -0.557385 20 H 20 1.4430 1.100 -4.686017 -0.230427 -0.436308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.79D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000503 -0.000045 -0.000091 Ang= 0.06 deg. 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= 8207148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 601 369. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1333 300. Error on total polarization charges = 0.01555 SCF Done: E(RB3LYP) = -515.664399424 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037009 -0.000534901 -0.000245731 2 6 -0.000197570 0.001078828 0.000164305 3 8 0.000260489 -0.000298048 -0.000107806 4 7 0.000155874 -0.001178377 -0.000035380 5 6 -0.000476959 0.000702144 0.000149178 6 6 0.000303497 -0.000107526 0.000192144 7 6 0.000200708 0.000249255 -0.000578909 8 6 -0.000615904 -0.000427392 0.000872795 9 8 0.000259890 0.000148612 -0.000592764 10 1 -0.000086695 -0.000062787 0.000028148 11 6 0.000160912 0.000219164 0.000338952 12 6 0.000236814 0.000021254 -0.000326678 13 1 -0.000031160 0.000076869 -0.000038910 14 1 -0.000038163 -0.000048844 -0.000114291 15 1 0.000004058 -0.000024832 0.000042472 16 1 0.000012977 -0.000073932 0.000159830 17 1 -0.000088880 -0.000067967 -0.000037036 18 1 0.000043837 0.000145086 -0.000088926 19 1 -0.000010628 -0.000030517 0.000041320 20 1 -0.000056088 0.000213910 0.000177286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178377 RMS 0.000336575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578637 RMS 0.000165734 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -5.45D-05 DEPred=-1.81D-05 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.3934D+00 3.0265D-01 Trust test= 3.01D+00 RLast= 1.01D-01 DXMaxT set to 8.29D-01 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00058 0.00799 0.01123 0.02171 0.02226 Eigenvalues --- 0.02249 0.02269 0.02280 0.02284 0.02299 Eigenvalues --- 0.02304 0.02312 0.02339 0.02529 0.04363 Eigenvalues --- 0.06968 0.07659 0.15790 0.15947 0.15988 Eigenvalues --- 0.16000 0.16001 0.16007 0.16025 0.16353 Eigenvalues --- 0.16654 0.21980 0.23012 0.23034 0.24081 Eigenvalues --- 0.24871 0.24934 0.27212 0.31666 0.34769 Eigenvalues --- 0.34809 0.34872 0.35237 0.35985 0.36004 Eigenvalues --- 0.36024 0.41004 0.43570 0.45218 0.45531 Eigenvalues --- 0.47397 0.48054 0.48872 0.49429 0.51687 Eigenvalues --- 0.53997 0.55677 0.57212 0.98391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-4.16880776D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36751 0.94975 -2.00000 0.66342 0.01932 Iteration 1 RMS(Cart)= 0.10777043 RMS(Int)= 0.00880317 Iteration 2 RMS(Cart)= 0.01068456 RMS(Int)= 0.00010207 Iteration 3 RMS(Cart)= 0.00010775 RMS(Int)= 0.00006763 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 0.00017 0.00082 0.00171 0.00253 2.86249 R2 2.06612 -0.00011 -0.00027 -0.00157 -0.00183 2.06429 R3 2.05990 -0.00000 -0.00006 -0.00007 -0.00013 2.05977 R4 2.05786 -0.00000 0.00015 0.00122 0.00137 2.05923 R5 2.32099 0.00013 0.00010 0.00077 0.00087 2.32186 R6 2.57887 0.00007 0.00022 0.00223 0.00245 2.58133 R7 2.67475 0.00018 0.00080 0.00097 0.00177 2.67652 R8 1.90716 0.00011 0.00092 0.00192 0.00284 1.91000 R9 2.63790 0.00018 -0.00015 0.00146 0.00132 2.63922 R10 2.64459 -0.00026 -0.00034 0.00133 0.00099 2.64559 R11 2.63071 -0.00019 -0.00027 0.00017 -0.00010 2.63060 R12 2.03778 -0.00009 0.00040 -0.00032 0.00008 2.03786 R13 2.62803 0.00046 0.00061 0.00112 0.00172 2.62975 R14 2.04975 0.00001 0.00008 0.00008 0.00017 2.04992 R15 2.59326 -0.00058 -0.00057 -0.00215 -0.00272 2.59054 R16 2.63334 -0.00019 0.00004 -0.00024 -0.00020 2.63314 R17 1.82484 -0.00008 0.00000 -0.00038 -0.00038 1.82445 R18 2.61819 0.00020 0.00036 -0.00000 0.00036 2.61855 R19 2.04632 -0.00000 0.00001 0.00010 0.00011 2.04643 R20 2.04891 0.00000 -0.00001 0.00014 0.00013 2.04904 A1 1.89476 0.00022 0.00140 0.00251 0.00388 1.89864 A2 1.97628 -0.00003 0.00020 0.00571 0.00589 1.98217 A3 1.90485 -0.00035 -0.00153 -0.00795 -0.00947 1.89538 A4 1.89092 -0.00000 0.00043 0.00485 0.00523 1.89616 A5 1.88354 0.00009 0.00000 -0.00153 -0.00153 1.88202 A6 1.91123 0.00008 -0.00050 -0.00374 -0.00422 1.90702 A7 2.12403 -0.00018 0.00014 -0.00576 -0.00563 2.11840 A8 2.00444 -0.00015 0.00076 0.00339 0.00415 2.00859 A9 2.15464 0.00032 -0.00097 0.00238 0.00140 2.15603 A10 2.24593 0.00030 -0.00127 0.01041 0.00950 2.25543 A11 2.02118 -0.00011 0.00028 -0.00338 -0.00274 2.01844 A12 2.00608 -0.00015 0.00068 -0.00310 -0.00205 2.00402 A13 2.15370 0.00034 -0.00102 0.00821 0.00716 2.16085 A14 2.05459 -0.00034 0.00087 -0.00564 -0.00480 2.04979 A15 2.07444 -0.00000 0.00016 -0.00219 -0.00205 2.07239 A16 2.09711 -0.00008 0.00003 -0.00068 -0.00064 2.09647 A17 2.09187 0.00016 0.00027 0.00068 0.00095 2.09283 A18 2.09419 -0.00009 -0.00030 -0.00001 -0.00032 2.09387 A19 2.10361 0.00013 0.00007 0.00276 0.00282 2.10643 A20 2.08469 -0.00003 0.00015 -0.00184 -0.00170 2.08300 A21 2.09486 -0.00010 -0.00022 -0.00088 -0.00111 2.09375 A22 2.14443 -0.00004 0.00004 0.00079 0.00083 2.14526 A23 2.08757 -0.00016 -0.00025 -0.00228 -0.00253 2.08503 A24 2.05119 0.00021 0.00021 0.00148 0.00170 2.05289 A25 1.91676 0.00013 -0.00025 0.00029 0.00004 1.91681 A26 2.09223 -0.00000 0.00001 0.00018 0.00020 2.09244 A27 2.08602 0.00013 0.00039 0.00185 0.00224 2.08825 A28 2.10492 -0.00013 -0.00041 -0.00202 -0.00243 2.10250 A29 2.11134 0.00012 -0.00003 0.00228 0.00225 2.11359 A30 2.08932 -0.00009 0.00005 -0.00015 -0.00011 2.08921 A31 2.08252 -0.00003 -0.00002 -0.00211 -0.00215 2.08037 D1 1.39408 -0.00016 -0.00720 -0.12656 -0.13377 1.26031 D2 -1.73453 -0.00012 -0.00110 -0.12689 -0.12802 -1.86255 D3 -2.78847 -0.00002 -0.00556 -0.11503 -0.12056 -2.90903 D4 0.36611 0.00001 0.00053 -0.11537 -0.11481 0.25129 D5 -0.65481 -0.00020 -0.00714 -0.12171 -0.12885 -0.78366 D6 2.49976 -0.00016 -0.00104 -0.12205 -0.12310 2.37666 D7 3.02597 0.00026 0.00738 0.04055 0.04792 3.07389 D8 0.04498 -0.00009 -0.00507 0.00962 0.00454 0.04952 D9 -0.10238 0.00030 0.01357 0.04028 0.05386 -0.04852 D10 -3.08338 -0.00005 0.00112 0.00935 0.01049 -3.07289 D11 0.41294 -0.00047 -0.01263 -0.18457 -0.19719 0.21575 D12 -2.76139 -0.00041 -0.01231 -0.17081 -0.18310 -2.94448 D13 -2.88809 -0.00012 -0.00025 -0.15390 -0.15418 -3.04227 D14 0.22076 -0.00006 0.00007 -0.14014 -0.14008 0.08068 D15 3.12056 -0.00000 -0.00066 0.00733 0.00671 3.12726 D16 -0.02639 -0.00002 -0.00079 0.00657 0.00581 -0.02059 D17 0.01205 -0.00005 -0.00100 -0.00652 -0.00752 0.00454 D18 -3.13490 -0.00007 -0.00114 -0.00728 -0.00842 3.13987 D19 -3.11498 -0.00001 0.00097 -0.00999 -0.00897 -3.12395 D20 0.02941 -0.00008 -0.00069 -0.01622 -0.01688 0.01254 D21 -0.00459 0.00005 0.00125 0.00333 0.00458 -0.00002 D22 3.13980 -0.00001 -0.00042 -0.00290 -0.00334 3.13647 D23 -0.01060 0.00004 0.00011 0.00482 0.00495 -0.00565 D24 3.13866 -0.00000 -0.00026 0.00010 -0.00016 3.13851 D25 3.13636 0.00005 0.00024 0.00558 0.00585 -3.14098 D26 0.00244 0.00001 -0.00013 0.00086 0.00074 0.00318 D27 -3.14030 0.00000 0.00024 -0.00108 -0.00084 -3.14114 D28 0.00145 -0.00002 0.00055 0.00015 0.00070 0.00215 D29 -0.00642 0.00004 0.00062 0.00367 0.00429 -0.00213 D30 3.13533 0.00002 0.00092 0.00490 0.00584 3.14116 D31 0.00683 -0.00002 -0.00025 0.00093 0.00068 0.00751 D32 -3.13492 -0.00000 -0.00055 -0.00028 -0.00083 -3.13575 D33 0.00604 0.00002 -0.00032 -0.00334 -0.00366 0.00238 D34 -3.13999 0.00001 -0.00028 -0.00039 -0.00067 -3.14065 D35 -3.13541 -0.00000 -0.00002 -0.00217 -0.00220 -3.13761 D36 0.00175 -0.00001 0.00001 0.00078 0.00079 0.00254 D37 -0.00445 -0.00003 -0.00059 0.00158 0.00100 -0.00345 D38 3.13435 0.00003 0.00107 0.00780 0.00888 -3.13996 D39 -3.14156 -0.00002 -0.00063 -0.00141 -0.00203 3.13959 D40 -0.00276 0.00004 0.00103 0.00481 0.00585 0.00308 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.392738 0.001800 NO RMS Displacement 0.109898 0.001200 NO Predicted change in Energy=-2.394686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168782 -0.111993 -0.092049 2 6 0 0.109417 0.216251 1.360319 3 8 0 1.210577 0.621312 1.725031 4 7 0 -0.937290 0.005731 2.212365 5 6 0 -0.985828 0.138969 3.621603 6 6 0 0.009126 0.762293 4.377950 7 6 0 -0.125427 0.865634 5.759629 8 6 0 -1.249918 0.358376 6.403656 9 8 0 -1.429513 0.435629 7.760499 10 1 0 -0.678357 0.887571 8.165006 11 6 0 -2.248005 -0.260944 5.654111 12 6 0 -2.112451 -0.369048 4.279324 13 1 0 -2.896653 -0.851754 3.706835 14 1 0 -3.124743 -0.655965 6.152115 15 1 0 0.656327 1.349703 6.335189 16 1 0 0.885689 1.158945 3.890892 17 1 0 -1.769376 -0.387367 1.794422 18 1 0 0.353294 -1.036202 -0.350038 19 1 0 -1.228333 -0.236317 -0.315573 20 1 0 0.238411 0.685707 -0.712781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514765 0.000000 3 O 2.396278 1.228675 0.000000 4 N 2.432034 1.365978 2.286869 0.000000 5 C 3.810742 2.513750 2.941741 1.416354 0.000000 6 C 4.558171 3.068276 2.915706 2.481501 1.396613 7 C 5.932939 4.453176 4.257062 3.739203 2.416503 8 C 6.601840 5.225250 5.292703 4.217703 2.803159 9 O 7.971941 6.586254 6.590253 5.586492 4.173168 10 H 8.332932 6.882952 6.716566 6.023174 4.614917 11 C 6.112586 4.921565 5.308280 3.692520 2.425718 12 C 4.790912 3.714817 4.306710 2.407028 1.399985 13 H 4.734981 3.960206 4.792370 2.609181 2.154077 14 H 6.929877 5.846526 6.326572 4.554605 3.407399 15 H 6.642796 5.131584 4.700139 4.619908 3.395011 16 H 4.311730 2.809817 2.255118 2.733241 2.148359 17 H 2.489278 2.020560 3.146803 1.010727 2.056591 18 H 1.092375 2.133878 2.790734 3.052399 4.352954 19 H 1.089985 2.191577 3.293612 2.556123 3.962449 20 H 1.089698 2.129500 2.625296 3.225077 4.537022 6 7 8 9 10 6 C 0.000000 7 C 1.392056 0.000000 8 C 2.419054 1.391604 0.000000 9 O 3.690261 2.426732 1.370856 0.000000 10 H 3.850990 2.468209 1.925898 0.965460 0.000000 11 C 2.787515 2.405337 1.393396 2.364744 3.176079 12 C 2.406398 2.768394 2.405389 3.637649 4.328307 13 H 3.391032 3.852672 3.383637 4.499117 5.274598 14 H 3.870433 3.386031 2.146423 2.579201 3.524065 15 H 2.143525 1.084772 2.149694 2.686591 2.311532 16 H 1.078388 2.144893 3.393481 4.566969 4.559379 17 H 3.340569 4.471626 4.697979 6.032156 6.587877 18 H 5.070198 6.416711 7.080079 8.433594 8.790403 19 H 4.955572 6.272063 6.745530 8.106475 8.572388 20 H 5.096468 6.485125 7.277771 8.639502 8.927280 11 12 13 14 15 11 C 0.000000 12 C 1.385677 0.000000 13 H 2.135811 1.084307 0.000000 14 H 1.082922 2.148116 2.463688 0.000000 15 H 3.390161 3.853156 4.937441 4.284006 0.000000 16 H 3.865884 3.387401 4.287528 4.948797 2.462434 17 H 3.891306 2.508540 2.267979 4.571504 5.433231 18 H 6.589202 5.287343 5.201384 7.383720 7.104691 19 H 6.056193 4.681065 4.397934 6.753034 7.092252 20 H 6.900415 5.617845 5.632532 7.761295 7.091504 16 17 18 19 20 16 H 0.000000 17 H 3.719628 0.000000 18 H 4.804956 3.086329 0.000000 19 H 4.910213 2.183489 1.772723 0.000000 20 H 4.672979 3.386557 1.763448 1.777426 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969761 0.462619 0.002157 2 6 0 -2.613970 -0.212745 0.017108 3 8 0 -2.506660 -1.429073 0.153768 4 7 0 -1.545968 0.629659 -0.107886 5 6 0 -0.161636 0.334499 -0.057224 6 6 0 0.359199 -0.960368 -0.107980 7 6 0 1.736115 -1.161454 -0.069438 8 6 0 2.609625 -0.081292 0.012980 9 8 0 3.972171 -0.226548 0.053172 10 1 0 4.203073 -1.162955 0.009127 11 6 0 2.096286 1.213253 0.059760 12 6 0 0.725644 1.414140 0.026856 13 1 0 0.338405 2.426321 0.062323 14 1 0 2.773352 2.056045 0.123032 15 1 0 2.126967 -2.172678 -0.106724 16 1 0 -0.307140 -1.805888 -0.171313 17 1 0 -1.768471 1.614605 -0.151968 18 1 0 -4.378807 0.452822 1.015009 19 1 0 -3.939443 1.493224 -0.351399 20 1 0 -4.639273 -0.116055 -0.633714 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6237316 0.5440586 0.4752869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.1337000680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.969761 0.462619 0.002157 2 C 2 1.9255 1.100 -2.613970 -0.212745 0.017108 3 O 3 1.7500 1.100 -2.506660 -1.429073 0.153768 4 N 4 1.8300 1.100 -1.545968 0.629659 -0.107886 5 C 5 1.9255 1.100 -0.161636 0.334499 -0.057224 6 C 6 1.9255 1.100 0.359199 -0.960368 -0.107980 7 C 7 1.9255 1.100 1.736115 -1.161454 -0.069438 8 C 8 1.9255 1.100 2.609625 -0.081292 0.012980 9 O 9 1.7500 1.100 3.972171 -0.226548 0.053172 10 H 10 1.4430 1.100 4.203073 -1.162955 0.009127 11 C 11 1.9255 1.100 2.096286 1.213253 0.059760 12 C 12 1.9255 1.100 0.725644 1.414140 0.026856 13 H 13 1.4430 1.100 0.338405 2.426321 0.062323 14 H 14 1.4430 1.100 2.773352 2.056045 0.123032 15 H 15 1.4430 1.100 2.126967 -2.172678 -0.106724 16 H 16 1.4430 1.100 -0.307140 -1.805888 -0.171313 17 H 17 1.4430 1.100 -1.768471 1.614605 -0.151968 18 H 18 1.4430 1.100 -4.378807 0.452822 1.015009 19 H 19 1.4430 1.100 -3.939443 1.493224 -0.351399 20 H 20 1.4430 1.100 -4.639273 -0.116055 -0.633714 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.56D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.004632 0.000293 0.001129 Ang= -0.55 deg. 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= 8487372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 975 547. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1283 1089. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664588453 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457922 0.000617071 0.000382638 2 6 -0.000629547 -0.001532090 0.001111864 3 8 -0.000190669 0.000689404 -0.000357974 4 7 0.000351526 -0.000953520 -0.000480850 5 6 -0.000107377 0.000024400 -0.001013536 6 6 0.000563204 0.000082442 0.000110607 7 6 -0.000365858 -0.000084729 0.000248083 8 6 0.000254808 -0.000170378 -0.000587810 9 8 -0.000005668 0.000093062 0.000184451 10 1 0.000056059 0.000031131 0.000168838 11 6 0.000121947 0.000039292 -0.000263568 12 6 -0.000176367 0.000338135 -0.000264032 13 1 0.000048250 -0.000136196 0.000000668 14 1 0.000065692 0.000008003 0.000024355 15 1 -0.000055963 0.000002707 -0.000029083 16 1 -0.000425637 -0.000134189 0.000103088 17 1 0.000715775 0.001189770 0.000571312 18 1 0.000161417 -0.000000411 0.000175206 19 1 0.000114576 -0.000088497 0.000131935 20 1 -0.000038247 -0.000015407 -0.000216193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532090 RMS 0.000440682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616760 RMS 0.000349841 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.89D-04 DEPred=-2.39D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 1.3934D+00 1.3951D+00 Trust test= 7.89D-01 RLast= 4.65D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00085 0.00803 0.00926 0.02187 0.02226 Eigenvalues --- 0.02250 0.02270 0.02282 0.02298 0.02299 Eigenvalues --- 0.02312 0.02318 0.02341 0.02634 0.04604 Eigenvalues --- 0.07013 0.07686 0.15840 0.15991 0.15993 Eigenvalues --- 0.16000 0.16003 0.16012 0.16028 0.16487 Eigenvalues --- 0.16725 0.22001 0.22991 0.23032 0.24128 Eigenvalues --- 0.24873 0.24915 0.27280 0.31661 0.34768 Eigenvalues --- 0.34810 0.34867 0.35243 0.35986 0.36004 Eigenvalues --- 0.36022 0.41113 0.43592 0.45184 0.46267 Eigenvalues --- 0.47336 0.48068 0.48910 0.49414 0.51671 Eigenvalues --- 0.54000 0.56979 0.60123 0.98373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-9.54776354D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.36067 0.90779 0.99874 -2.00000 0.73280 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01353653 RMS(Int)= 0.00017993 Iteration 2 RMS(Cart)= 0.00017323 RMS(Int)= 0.00010592 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86249 -0.00052 -0.00087 0.00063 -0.00024 2.86225 R2 2.06429 0.00004 0.00095 -0.00112 -0.00017 2.06412 R3 2.05977 -0.00013 0.00002 -0.00028 -0.00026 2.05951 R4 2.05923 0.00010 -0.00076 0.00108 0.00032 2.05955 R5 2.32186 -0.00005 -0.00043 0.00035 -0.00008 2.32178 R6 2.58133 -0.00162 -0.00144 -0.00049 -0.00193 2.57940 R7 2.67652 -0.00130 -0.00034 -0.00106 -0.00139 2.67513 R8 1.91000 -0.00129 -0.00086 -0.00074 -0.00160 1.90840 R9 2.63922 0.00010 -0.00099 0.00090 -0.00009 2.63912 R10 2.64559 -0.00030 -0.00104 0.00069 -0.00035 2.64524 R11 2.63060 -0.00003 -0.00020 -0.00015 -0.00035 2.63026 R12 2.03786 -0.00044 0.00033 -0.00061 -0.00029 2.03757 R13 2.62975 -0.00042 -0.00049 0.00019 -0.00030 2.62945 R14 2.04992 -0.00005 -0.00001 -0.00013 -0.00015 2.04978 R15 2.59054 0.00035 0.00124 -0.00139 -0.00015 2.59039 R16 2.63314 -0.00006 0.00018 -0.00032 -0.00014 2.63299 R17 1.82445 0.00013 0.00026 -0.00011 0.00015 1.82460 R18 2.61855 -0.00023 0.00016 -0.00035 -0.00019 2.61836 R19 2.04643 -0.00005 -0.00006 -0.00002 -0.00008 2.04635 R20 2.04904 0.00002 -0.00009 0.00011 0.00002 2.04907 A1 1.89864 -0.00038 -0.00114 0.00083 -0.00030 1.89834 A2 1.98217 -0.00011 -0.00371 0.00350 -0.00020 1.98197 A3 1.89538 0.00039 0.00470 -0.00415 0.00056 1.89594 A4 1.89616 0.00014 -0.00305 0.00368 0.00064 1.89679 A5 1.88202 -0.00001 0.00102 -0.00126 -0.00023 1.88178 A6 1.90702 -0.00002 0.00233 -0.00281 -0.00047 1.90655 A7 2.11840 0.00009 0.00396 -0.00407 -0.00012 2.11828 A8 2.00859 -0.00075 -0.00222 0.00238 0.00015 2.00874 A9 2.15603 0.00067 -0.00175 0.00180 0.00004 2.15608 A10 2.25543 0.00065 -0.00740 0.00753 0.00071 2.25614 A11 2.01844 -0.00013 0.00207 -0.00152 0.00113 2.01957 A12 2.00402 -0.00048 0.00198 -0.00237 0.00019 2.00421 A13 2.16085 0.00053 -0.00572 0.00570 0.00000 2.16085 A14 2.04979 -0.00065 0.00399 -0.00442 -0.00042 2.04938 A15 2.07239 0.00012 0.00153 -0.00109 0.00045 2.07284 A16 2.09647 -0.00011 0.00045 -0.00065 -0.00020 2.09627 A17 2.09283 -0.00005 -0.00034 -0.00001 -0.00035 2.09247 A18 2.09387 0.00016 -0.00010 0.00067 0.00056 2.09444 A19 2.10643 -0.00003 -0.00180 0.00175 -0.00004 2.10639 A20 2.08300 0.00002 0.00129 -0.00124 0.00005 2.08305 A21 2.09375 0.00001 0.00049 -0.00051 -0.00001 2.09374 A22 2.14526 -0.00010 -0.00045 -0.00014 -0.00060 2.14466 A23 2.08503 0.00007 0.00141 -0.00132 0.00009 2.08513 A24 2.05289 0.00003 -0.00095 0.00146 0.00051 2.05339 A25 1.91681 0.00023 -0.00034 0.00146 0.00112 1.91793 A26 2.09244 0.00008 -0.00011 0.00024 0.00014 2.09257 A27 2.08825 -0.00009 -0.00109 0.00108 -0.00001 2.08824 A28 2.10250 0.00001 0.00119 -0.00132 -0.00013 2.10237 A29 2.11359 -0.00013 -0.00152 0.00109 -0.00043 2.11316 A30 2.08921 0.00006 0.00013 0.00036 0.00049 2.08970 A31 2.08037 0.00007 0.00140 -0.00146 -0.00005 2.08032 D1 1.26031 0.00021 0.08224 -0.09541 -0.01317 1.24714 D2 -1.86255 -0.00024 0.08446 -0.10200 -0.01754 -1.88010 D3 -2.90903 0.00004 0.07511 -0.08782 -0.01270 -2.92173 D4 0.25129 -0.00041 0.07733 -0.09440 -0.01708 0.23421 D5 -0.78366 0.00022 0.07903 -0.09207 -0.01304 -0.79670 D6 2.37666 -0.00023 0.08125 -0.09866 -0.01741 2.35925 D7 3.07389 0.00016 -0.02387 0.03845 0.01458 3.08847 D8 0.04952 -0.00027 -0.00891 -0.00158 -0.01051 0.03901 D9 -0.04852 -0.00029 -0.02169 0.03178 0.01010 -0.03842 D10 -3.07289 -0.00072 -0.00673 -0.00825 -0.01498 -3.08788 D11 0.21575 -0.00027 0.11798 -0.14590 -0.02789 0.18786 D12 -2.94448 -0.00028 0.10894 -0.13438 -0.02543 -2.96991 D13 -3.04227 0.00017 0.10319 -0.10611 -0.00293 -3.04521 D14 0.08068 0.00017 0.09415 -0.09459 -0.00047 0.08021 D15 3.12726 -0.00000 -0.00521 0.00684 0.00159 3.12885 D16 -0.02059 0.00004 -0.00484 0.00893 0.00405 -0.01653 D17 0.00454 0.00001 0.00389 -0.00479 -0.00090 0.00364 D18 3.13987 0.00006 0.00426 -0.00270 0.00157 3.14144 D19 -3.12395 -0.00005 0.00705 -0.00990 -0.00290 -3.12685 D20 0.01254 0.00006 0.01061 -0.01063 -0.00006 0.01247 D21 -0.00002 -0.00005 -0.00167 0.00109 -0.00057 -0.00059 D22 3.13647 0.00006 0.00189 0.00036 0.00227 3.13874 D23 -0.00565 0.00004 -0.00314 0.00470 0.00155 -0.00410 D24 3.13851 0.00003 -0.00018 0.00156 0.00138 3.13989 D25 -3.14098 -0.00000 -0.00351 0.00261 -0.00091 3.14129 D26 0.00318 -0.00001 -0.00055 -0.00053 -0.00108 0.00209 D27 -3.14114 -0.00000 0.00079 -0.00046 0.00033 -3.14081 D28 0.00215 -0.00005 0.00010 -0.00083 -0.00072 0.00143 D29 -0.00213 0.00001 -0.00219 0.00270 0.00050 -0.00162 D30 3.14116 -0.00004 -0.00288 0.00233 -0.00055 3.14061 D31 0.00751 -0.00004 -0.00073 -0.00037 -0.00111 0.00640 D32 -3.13575 0.00001 -0.00006 -0.00001 -0.00007 -3.13582 D33 0.00238 0.00001 0.00213 -0.00287 -0.00074 0.00163 D34 -3.14065 -0.00000 0.00012 -0.00073 -0.00063 -3.14128 D35 -3.13761 -0.00003 0.00147 -0.00322 -0.00174 -3.13935 D36 0.00254 -0.00005 -0.00054 -0.00108 -0.00162 0.00092 D37 -0.00345 0.00004 -0.00133 0.00274 0.00140 -0.00205 D38 -3.13996 -0.00007 -0.00487 0.00346 -0.00143 -3.14139 D39 3.13959 0.00005 0.00070 0.00059 0.00128 3.14087 D40 0.00308 -0.00006 -0.00285 0.00131 -0.00155 0.00153 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.050576 0.001800 NO RMS Displacement 0.013539 0.001200 NO Predicted change in Energy=-2.787508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169671 -0.108027 -0.091697 2 6 0 0.109082 0.215821 1.361419 3 8 0 1.205610 0.634682 1.724347 4 7 0 -0.932176 -0.009475 2.214728 5 6 0 -0.983564 0.131190 3.622401 6 6 0 0.014347 0.750037 4.378437 7 6 0 -0.122604 0.859623 5.759213 8 6 0 -1.251353 0.361555 6.402626 9 8 0 -1.432955 0.445918 7.758697 10 1 0 -0.679870 0.894370 8.163690 11 6 0 -2.251796 -0.254075 5.653323 12 6 0 -2.114909 -0.366981 4.279154 13 1 0 -2.900508 -0.848000 3.707136 14 1 0 -3.131602 -0.642461 6.151049 15 1 0 0.660702 1.341195 6.334612 16 1 0 0.893558 1.140130 3.891190 17 1 0 -1.764516 -0.399908 1.796840 18 1 0 0.375617 -1.015538 -0.360338 19 1 0 -1.226876 -0.258744 -0.309347 20 1 0 0.211647 0.705219 -0.708978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514638 0.000000 3 O 2.396046 1.228632 0.000000 4 N 2.431198 1.364958 2.285944 0.000000 5 C 3.809747 2.512584 2.940849 1.415617 0.000000 6 C 4.555463 3.065414 2.911461 2.480806 1.396563 7 C 5.930574 4.450702 4.253809 3.738196 2.416160 8 C 6.600513 5.223580 5.291271 4.216399 2.802575 9 O 7.970661 6.584526 6.588705 5.585137 4.172523 10 H 8.331658 6.881408 6.714731 6.022520 4.614973 11 C 6.112433 4.920872 5.308521 3.691227 2.425177 12 C 4.791175 3.714697 4.307693 2.405935 1.399801 13 H 4.736683 3.961279 4.794789 2.608590 2.154221 14 H 6.930407 5.846301 6.327574 4.553325 3.406856 15 H 6.639820 5.128684 4.695809 4.618983 3.394673 16 H 4.307174 2.805262 2.246790 2.732292 2.147975 17 H 2.489036 2.019674 3.145995 1.009881 2.055389 18 H 1.092283 2.133479 2.785323 3.058341 4.361716 19 H 1.089848 2.191221 3.294102 2.553417 3.958521 20 H 1.089867 2.129924 2.629450 3.219810 4.529778 6 7 8 9 10 6 C 0.000000 7 C 1.391871 0.000000 8 C 2.418730 1.391447 0.000000 9 O 3.689624 2.426130 1.370776 0.000000 10 H 3.851092 2.468454 1.926612 0.965539 0.000000 11 C 2.787289 2.405202 1.393321 2.364972 3.176763 12 C 2.406516 2.768467 2.405332 3.637731 4.328968 13 H 3.391275 3.852758 3.383548 4.499231 5.275222 14 H 3.870168 3.385832 2.146317 2.579632 3.524708 15 H 2.143329 1.084695 2.149482 2.685691 2.311344 16 H 1.078237 2.144942 3.393248 4.566421 4.559641 17 H 3.339367 4.470200 4.696426 6.030679 6.586987 18 H 5.069888 6.419763 7.090916 8.445443 8.798912 19 H 4.953139 6.268778 6.740619 8.101379 8.568620 20 H 5.091437 6.478662 7.268658 8.629802 8.919351 11 12 13 14 15 11 C 0.000000 12 C 1.385577 0.000000 13 H 2.135700 1.084320 0.000000 14 H 1.082882 2.147916 2.463405 0.000000 15 H 3.389939 3.853153 4.937451 4.283708 0.000000 16 H 3.865511 3.387149 4.287363 4.948384 2.462713 17 H 3.889880 2.507138 2.267266 4.570218 5.431804 18 H 6.606606 5.305491 5.225458 7.405264 7.103366 19 H 6.050116 4.674897 4.390945 6.746253 7.089777 20 H 6.889679 5.607490 5.621394 7.749422 7.086485 16 17 18 19 20 16 H 0.000000 17 H 3.717981 0.000000 18 H 4.794858 3.100418 0.000000 19 H 4.908931 2.178304 1.772942 0.000000 20 H 4.670728 3.377226 1.763360 1.777155 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969052 0.462040 -0.003122 2 6 0 -2.612929 -0.212254 0.016557 3 8 0 -2.505956 -1.430151 0.138295 4 7 0 -1.545384 0.631362 -0.091931 5 6 0 -0.161676 0.335621 -0.048779 6 6 0 0.357834 -0.959912 -0.094488 7 6 0 1.734635 -1.161594 -0.062089 8 6 0 2.609015 -0.081664 0.010969 9 8 0 3.971519 -0.228259 0.044425 10 1 0 4.202196 -1.164974 0.004200 11 6 0 2.096763 1.213372 0.053651 12 6 0 0.726264 1.415224 0.025117 13 1 0 0.339999 2.427855 0.058688 14 1 0 2.774622 2.055950 0.110232 15 1 0 2.124749 -2.173119 -0.096641 16 1 0 -0.309648 -1.804790 -0.151430 17 1 0 -1.767519 1.615417 -0.138307 18 1 0 -4.393816 0.426476 1.002559 19 1 0 -3.934278 1.500886 -0.330780 20 1 0 -4.628242 -0.100951 -0.663666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6257155 0.5444151 0.4754038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2619890160 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.969052 0.462040 -0.003122 2 C 2 1.9255 1.100 -2.612929 -0.212254 0.016557 3 O 3 1.7500 1.100 -2.505956 -1.430151 0.138295 4 N 4 1.8300 1.100 -1.545384 0.631362 -0.091931 5 C 5 1.9255 1.100 -0.161676 0.335621 -0.048779 6 C 6 1.9255 1.100 0.357834 -0.959912 -0.094488 7 C 7 1.9255 1.100 1.734635 -1.161594 -0.062089 8 C 8 1.9255 1.100 2.609015 -0.081664 0.010969 9 O 9 1.7500 1.100 3.971519 -0.228259 0.044425 10 H 10 1.4430 1.100 4.202196 -1.164974 0.004200 11 C 11 1.9255 1.100 2.096763 1.213372 0.053651 12 C 12 1.9255 1.100 0.726264 1.415224 0.025117 13 H 13 1.4430 1.100 0.339999 2.427855 0.058688 14 H 14 1.4430 1.100 2.774622 2.055950 0.110232 15 H 15 1.4430 1.100 2.124749 -2.173119 -0.096641 16 H 16 1.4430 1.100 -0.309648 -1.804790 -0.151430 17 H 17 1.4430 1.100 -1.767519 1.615417 -0.138307 18 H 18 1.4430 1.100 -4.393816 0.426476 1.002559 19 H 19 1.4430 1.100 -3.934278 1.500886 -0.330780 20 H 20 1.4430 1.100 -4.628242 -0.100951 -0.663666 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.53D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000515 0.000042 0.000071 Ang= -0.06 deg. 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= 8416875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 969 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1262 26. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664627153 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356574 0.000410244 0.000348823 2 6 -0.000622531 -0.000914815 0.000569587 3 8 0.000231240 0.000509653 -0.000335358 4 7 0.000366235 -0.000580268 -0.000212333 5 6 -0.000008973 -0.000029820 -0.000860799 6 6 0.000479903 0.000223683 0.000145970 7 6 -0.000322137 -0.000100825 0.000251401 8 6 0.000342802 0.000010298 -0.000468874 9 8 -0.000134051 -0.000002191 0.000350683 10 1 0.000023223 -0.000013436 0.000016219 11 6 0.000004675 0.000019386 -0.000160979 12 6 -0.000127802 0.000115467 -0.000095942 13 1 0.000034731 -0.000062720 -0.000021401 14 1 0.000030086 0.000022519 0.000045561 15 1 -0.000010402 0.000013124 -0.000002357 16 1 -0.000341689 -0.000171826 0.000110360 17 1 0.000229583 0.000736733 0.000274528 18 1 0.000142984 -0.000021939 0.000100075 19 1 0.000066216 -0.000131555 0.000062437 20 1 -0.000027520 -0.000031713 -0.000117599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914815 RMS 0.000305060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951655 RMS 0.000274702 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.87D-05 DEPred=-2.79D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 2.3434D+00 1.7912D-01 Trust test= 1.39D+00 RLast= 5.97D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00062 0.00691 0.00806 0.02012 0.02221 Eigenvalues --- 0.02231 0.02258 0.02271 0.02292 0.02300 Eigenvalues --- 0.02308 0.02312 0.02372 0.02436 0.04579 Eigenvalues --- 0.06916 0.07681 0.15734 0.15982 0.15994 Eigenvalues --- 0.16000 0.16009 0.16016 0.16036 0.16375 Eigenvalues --- 0.16813 0.21970 0.23010 0.23184 0.24134 Eigenvalues --- 0.24878 0.25259 0.27196 0.31906 0.34791 Eigenvalues --- 0.34806 0.34898 0.35445 0.35993 0.36005 Eigenvalues --- 0.36055 0.40880 0.43525 0.44506 0.46966 Eigenvalues --- 0.47851 0.48149 0.48854 0.50278 0.52638 Eigenvalues --- 0.53207 0.54315 0.58057 0.99103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.70556691D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.63194 -1.77254 0.32342 1.08106 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10396365 RMS(Int)= 0.00875276 Iteration 2 RMS(Cart)= 0.01055483 RMS(Int)= 0.00019583 Iteration 3 RMS(Cart)= 0.00011144 RMS(Int)= 0.00017859 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86225 -0.00039 -0.00119 0.00092 -0.00028 2.86198 R2 2.06412 0.00007 -0.00021 -0.00051 -0.00072 2.06339 R3 2.05951 -0.00006 -0.00061 -0.00028 -0.00089 2.05863 R4 2.05955 0.00003 0.00074 0.00087 0.00161 2.06115 R5 2.32178 0.00028 0.00030 0.00108 0.00138 2.32315 R6 2.57940 -0.00086 -0.00392 -0.00022 -0.00414 2.57526 R7 2.67513 -0.00068 -0.00391 0.00033 -0.00358 2.67154 R8 1.90840 -0.00059 -0.00282 0.00059 -0.00222 1.90617 R9 2.63912 0.00027 0.00043 0.00095 0.00138 2.64050 R10 2.64524 -0.00007 -0.00011 0.00123 0.00112 2.64636 R11 2.63026 0.00016 -0.00008 0.00076 0.00068 2.63094 R12 2.03757 -0.00039 -0.00133 -0.00028 -0.00161 2.03596 R13 2.62945 -0.00026 -0.00098 -0.00027 -0.00126 2.62820 R14 2.04978 -0.00000 -0.00020 0.00010 -0.00010 2.04968 R15 2.59039 0.00038 0.00037 0.00012 0.00048 2.59087 R16 2.63299 -0.00004 -0.00010 0.00010 -0.00001 2.63299 R17 1.82460 0.00002 0.00026 -0.00017 0.00009 1.82470 R18 2.61836 -0.00013 -0.00073 -0.00016 -0.00089 2.61747 R19 2.04635 -0.00001 -0.00010 0.00008 -0.00002 2.04633 R20 2.04907 0.00001 0.00022 -0.00000 0.00022 2.04929 A1 1.89834 -0.00028 -0.00184 -0.00047 -0.00231 1.89604 A2 1.98197 -0.00002 0.00104 0.00340 0.00446 1.98643 A3 1.89594 0.00024 0.00112 -0.00095 0.00018 1.89611 A4 1.89679 0.00006 0.00144 0.00159 0.00305 1.89984 A5 1.88178 -0.00001 -0.00122 -0.00187 -0.00310 1.87868 A6 1.90655 -0.00000 -0.00073 -0.00196 -0.00268 1.90387 A7 2.11828 -0.00006 -0.00050 -0.00321 -0.00372 2.11455 A8 2.00874 -0.00074 -0.00188 0.00190 0.00001 2.00875 A9 2.15608 0.00081 0.00255 0.00125 0.00379 2.15987 A10 2.25614 0.00095 0.00608 0.00714 0.01225 2.26839 A11 2.01957 -0.00033 -0.00008 -0.00154 -0.00259 2.01699 A12 2.00421 -0.00060 -0.00307 -0.00236 -0.00640 1.99781 A13 2.16085 0.00079 0.00352 0.00452 0.00800 2.16885 A14 2.04938 -0.00073 -0.00390 -0.00282 -0.00676 2.04262 A15 2.07284 -0.00007 0.00045 -0.00155 -0.00113 2.07172 A16 2.09627 -0.00008 -0.00073 0.00015 -0.00057 2.09569 A17 2.09247 -0.00004 -0.00093 -0.00126 -0.00220 2.09028 A18 2.09444 0.00012 0.00168 0.00111 0.00278 2.09722 A19 2.10639 0.00002 0.00047 0.00079 0.00126 2.10765 A20 2.08305 -0.00001 -0.00051 -0.00058 -0.00109 2.08196 A21 2.09374 -0.00001 0.00004 -0.00021 -0.00017 2.09357 A22 2.14466 0.00008 -0.00030 0.00104 0.00074 2.14541 A23 2.08513 0.00003 -0.00012 -0.00057 -0.00069 2.08443 A24 2.05339 -0.00011 0.00042 -0.00047 -0.00005 2.05335 A25 1.91793 0.00001 0.00173 -0.00149 0.00024 1.91817 A26 2.09257 0.00007 0.00040 0.00004 0.00044 2.09301 A27 2.08824 -0.00009 -0.00021 -0.00006 -0.00027 2.08797 A28 2.10237 0.00003 -0.00019 0.00003 -0.00016 2.10220 A29 2.11316 0.00003 -0.00046 0.00115 0.00071 2.11387 A30 2.08970 -0.00004 0.00092 -0.00034 0.00058 2.09028 A31 2.08032 0.00001 -0.00046 -0.00082 -0.00128 2.07904 D1 1.24714 0.00007 -0.04655 -0.07092 -0.11747 1.12967 D2 -1.88010 -0.00015 -0.05980 -0.06628 -0.12606 -2.00616 D3 -2.92173 -0.00005 -0.04528 -0.06699 -0.11228 -3.03402 D4 0.23421 -0.00028 -0.05853 -0.06235 -0.12087 0.11334 D5 -0.79670 0.00011 -0.04467 -0.06791 -0.11261 -0.90930 D6 2.35925 -0.00012 -0.05793 -0.06327 -0.12119 2.23806 D7 3.08847 -0.00001 0.02354 0.01846 0.04208 3.13055 D8 0.03901 -0.00029 -0.02175 -0.02708 -0.04886 -0.00985 D9 -0.03842 -0.00023 0.01002 0.02326 0.03331 -0.00510 D10 -3.08788 -0.00051 -0.03527 -0.02229 -0.05763 3.13768 D11 0.18786 -0.00019 -0.08621 -0.11033 -0.19649 -0.00863 D12 -2.96991 -0.00020 -0.08006 -0.09938 -0.17938 3.13390 D13 -3.04521 0.00010 -0.04104 -0.06509 -0.10620 3.13178 D14 0.08021 0.00009 -0.03489 -0.05414 -0.08908 -0.00887 D15 3.12885 0.00000 0.00400 0.00835 0.01244 3.14129 D16 -0.01653 -0.00000 0.00782 0.00749 0.01537 -0.00117 D17 0.00364 0.00002 -0.00217 -0.00272 -0.00489 -0.00125 D18 3.14144 0.00001 0.00165 -0.00359 -0.00196 3.13948 D19 -3.12685 -0.00002 -0.00739 -0.00745 -0.01474 -3.14159 D20 0.01247 0.00002 -0.00128 -0.00938 -0.01059 0.00189 D21 -0.00059 -0.00002 -0.00151 0.00299 0.00147 0.00089 D22 3.13874 0.00002 0.00460 0.00105 0.00563 -3.13882 D23 -0.00410 0.00000 0.00414 0.00008 0.00424 0.00014 D24 3.13989 -0.00000 0.00283 -0.00079 0.00204 -3.14126 D25 3.14129 0.00001 0.00033 0.00095 0.00131 -3.14058 D26 0.00209 0.00001 -0.00098 0.00008 -0.00089 0.00120 D27 -3.14081 -0.00001 0.00016 -0.00085 -0.00070 -3.14151 D28 0.00143 -0.00003 -0.00240 0.00235 -0.00007 0.00136 D29 -0.00162 -0.00001 0.00148 0.00003 0.00151 -0.00011 D30 3.14061 -0.00002 -0.00109 0.00323 0.00215 -3.14043 D31 0.00640 -0.00003 -0.00196 -0.00059 -0.00255 0.00385 D32 -3.13582 -0.00001 0.00056 -0.00374 -0.00317 -3.13899 D33 0.00163 0.00002 -0.00126 -0.00209 -0.00336 -0.00172 D34 -3.14128 0.00001 -0.00093 -0.00154 -0.00246 3.13944 D35 -3.13935 0.00001 -0.00369 0.00094 -0.00276 3.14108 D36 0.00092 -0.00001 -0.00336 0.00149 -0.00186 -0.00094 D37 -0.00205 -0.00000 0.00323 -0.00059 0.00266 0.00061 D38 -3.14139 -0.00005 -0.00284 0.00134 -0.00147 3.14033 D39 3.14087 0.00002 0.00290 -0.00114 0.00176 -3.14056 D40 0.00153 -0.00003 -0.00318 0.00079 -0.00237 -0.00084 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.439475 0.001800 NO RMS Displacement 0.106943 0.001200 NO Predicted change in Energy=-9.976958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182826 -0.107248 -0.095157 2 6 0 0.096262 0.252692 1.349225 3 8 0 1.150335 0.793397 1.677697 4 7 0 -0.893295 -0.073312 2.227656 5 6 0 -0.958844 0.104410 3.628629 6 6 0 0.058013 0.676452 4.397522 7 6 0 -0.099336 0.809640 5.774408 8 6 0 -1.262915 0.378346 6.402379 9 8 0 -1.464701 0.487877 7.754049 10 1 0 -0.696111 0.899677 8.168839 11 6 0 -2.279659 -0.194516 5.641200 12 6 0 -2.125697 -0.327720 4.271137 13 1 0 -2.924778 -0.776527 3.691446 14 1 0 -3.186197 -0.533285 6.127030 15 1 0 0.698011 1.255814 6.358887 16 1 0 0.963845 1.013017 3.921128 17 1 0 -1.707699 -0.510132 1.823405 18 1 0 0.535446 -0.866780 -0.410505 19 1 0 -1.190777 -0.482589 -0.268074 20 1 0 -0.020913 0.777318 -0.712399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514492 0.000000 3 O 2.394053 1.229361 0.000000 4 N 2.429275 1.362770 2.286933 0.000000 5 C 3.809669 2.516131 2.954568 1.413721 0.000000 6 C 4.566876 3.077848 2.933308 2.485046 1.397293 7 C 5.941334 4.464381 4.283105 3.740244 2.416707 8 C 6.604571 5.234263 5.321528 4.215320 2.803781 9 O 7.975426 6.596490 6.622221 5.584126 4.173971 10 H 8.340922 6.895910 6.749488 6.023557 4.616816 11 C 6.108201 4.926058 5.333872 3.686324 2.425769 12 C 4.784128 3.716389 4.326110 2.399866 1.400393 13 H 4.722774 3.958784 4.808991 2.600792 2.155201 14 H 6.922236 5.849762 6.353122 4.546877 3.407311 15 H 6.654960 5.144421 4.725671 4.622326 3.394880 16 H 4.324395 2.818773 2.261857 2.738051 2.146591 17 H 2.483633 2.015197 3.144643 1.008704 2.048725 18 H 1.091901 2.131373 2.737675 3.103350 4.414828 19 H 1.089379 2.193801 3.300753 2.546502 3.947486 20 H 1.090716 2.130553 2.661698 3.182537 4.491886 6 7 8 9 10 6 C 0.000000 7 C 1.392233 0.000000 8 C 2.419332 1.390783 0.000000 9 O 3.690595 2.426258 1.371032 0.000000 10 H 3.852449 2.469321 1.927027 0.965587 0.000000 11 C 2.787478 2.404138 1.393317 2.365153 3.177080 12 C 2.406850 2.767589 2.405226 3.637690 4.329237 13 H 3.392158 3.851984 3.382998 4.498365 5.274814 14 H 3.870343 3.384745 2.146136 2.579440 3.524612 15 H 2.142944 1.084643 2.148738 2.685801 2.312215 16 H 1.077385 2.146244 3.393799 4.567810 4.561945 17 H 3.339431 4.465317 4.685533 6.018938 6.578404 18 H 5.072143 6.439447 7.155405 8.514436 8.845464 19 H 4.966955 6.274766 6.726169 8.085252 8.563693 20 H 5.111526 6.487362 7.233381 8.593547 8.907707 11 12 13 14 15 11 C 0.000000 12 C 1.385107 0.000000 13 H 2.134586 1.084435 0.000000 14 H 1.082869 2.147383 2.461620 0.000000 15 H 3.388960 3.852221 4.936624 4.282721 0.000000 16 H 3.864855 3.386052 4.286795 4.947716 2.464200 17 H 3.873282 2.489857 2.245401 4.550569 5.429235 18 H 6.708196 5.412028 5.367243 7.530020 7.096231 19 H 6.015660 4.637079 4.332546 6.699375 7.106769 20 H 6.812828 5.521491 5.499156 7.649476 7.123825 16 17 18 19 20 16 H 0.000000 17 H 3.722575 0.000000 18 H 4.741330 3.185788 0.000000 19 H 4.942534 2.154588 1.774185 0.000000 20 H 4.742876 3.306520 1.761741 1.775774 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966985 0.479658 0.009790 2 6 0 -2.618781 -0.210120 -0.005632 3 8 0 -2.531807 -1.436365 -0.014898 4 7 0 -1.542103 0.625275 -0.001128 5 6 0 -0.160429 0.325970 -0.000027 6 6 0 0.363978 -0.969169 0.006329 7 6 0 1.742556 -1.163687 0.006541 8 6 0 2.613853 -0.079674 0.000644 9 8 0 3.977700 -0.219851 0.000497 10 1 0 4.211861 -1.156615 0.001488 11 6 0 2.096877 1.214176 -0.003889 12 6 0 0.725728 1.410316 -0.004565 13 1 0 0.337465 2.422860 -0.006914 14 1 0 2.772283 2.060594 -0.006464 15 1 0 2.135784 -2.174528 0.011193 16 1 0 -0.302181 -1.815903 0.011867 17 1 0 -1.756015 1.611028 0.002987 18 1 0 -4.471446 0.238751 0.947729 19 1 0 -3.908052 1.562846 -0.090102 20 1 0 -4.572905 0.078946 -0.803814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6343446 0.5427301 0.4736036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 570.9783347900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.966985 0.479658 0.009790 2 C 2 1.9255 1.100 -2.618781 -0.210120 -0.005632 3 O 3 1.7500 1.100 -2.531807 -1.436365 -0.014898 4 N 4 1.8300 1.100 -1.542103 0.625275 -0.001128 5 C 5 1.9255 1.100 -0.160429 0.325970 -0.000027 6 C 6 1.9255 1.100 0.363978 -0.969169 0.006329 7 C 7 1.9255 1.100 1.742556 -1.163687 0.006541 8 C 8 1.9255 1.100 2.613853 -0.079674 0.000644 9 O 9 1.7500 1.100 3.977700 -0.219851 0.000497 10 H 10 1.4430 1.100 4.211861 -1.156615 0.001488 11 C 11 1.9255 1.100 2.096877 1.214176 -0.003889 12 C 12 1.9255 1.100 0.725728 1.410316 -0.004565 13 H 13 1.4430 1.100 0.337465 2.422860 -0.006914 14 H 14 1.4430 1.100 2.772283 2.060594 -0.006464 15 H 15 1.4430 1.100 2.135784 -2.174528 0.011193 16 H 16 1.4430 1.100 -0.302181 -1.815903 0.011867 17 H 17 1.4430 1.100 -1.756015 1.611028 0.002987 18 H 18 1.4430 1.100 -4.471446 0.238751 0.947729 19 H 19 1.4430 1.100 -3.908052 1.562846 -0.090102 20 H 20 1.4430 1.100 -4.572905 0.078946 -0.803814 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.41D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003907 0.000274 0.000325 Ang= -0.45 deg. 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= 8548032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1492 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1665 105. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664696581 A.U. after 13 cycles NFock= 13 Conv=0.51D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103970 0.000166690 0.000046997 2 6 0.000511600 0.000414904 -0.000224600 3 8 -0.000172600 -0.000123358 0.000638271 4 7 -0.000111742 -0.000118141 -0.000283276 5 6 -0.000097931 0.000039841 0.000647436 6 6 -0.000538720 -0.000401477 -0.000677344 7 6 0.000317514 0.000211034 -0.000009887 8 6 0.000112898 -0.000068706 -0.000255150 9 8 -0.000069405 0.000022775 0.000118160 10 1 0.000009909 -0.000025927 -0.000040748 11 6 -0.000154448 -0.000065242 -0.000004447 12 6 0.000049549 -0.000038987 0.000257804 13 1 0.000035460 0.000084734 -0.000087539 14 1 -0.000002188 0.000038837 0.000039255 15 1 0.000025208 0.000004110 0.000025525 16 1 0.000367425 0.000219331 -0.000161255 17 1 -0.000271035 -0.000174505 -0.000163805 18 1 -0.000029382 -0.000040219 0.000039899 19 1 -0.000060459 -0.000133557 0.000025081 20 1 -0.000025621 -0.000012137 0.000069625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677344 RMS 0.000229682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103941 RMS 0.000389851 Search for a local minimum. Step number 12 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 10 11 12 DE= -6.94D-05 DEPred=-9.98D-05 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 2.3434D+00 1.2875D+00 Trust test= 6.96D-01 RLast= 4.29D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00081 0.00651 0.00817 0.01920 0.02218 Eigenvalues --- 0.02229 0.02260 0.02273 0.02293 0.02300 Eigenvalues --- 0.02308 0.02313 0.02367 0.02407 0.04527 Eigenvalues --- 0.06854 0.07696 0.15708 0.15986 0.15996 Eigenvalues --- 0.16002 0.16021 0.16035 0.16054 0.16352 Eigenvalues --- 0.16808 0.21965 0.23082 0.23382 0.24098 Eigenvalues --- 0.25070 0.25243 0.27084 0.32113 0.34794 Eigenvalues --- 0.34821 0.34907 0.35648 0.35994 0.36006 Eigenvalues --- 0.36061 0.42342 0.43572 0.45063 0.47177 Eigenvalues --- 0.47839 0.48159 0.48994 0.52002 0.52823 Eigenvalues --- 0.54175 0.54364 0.59826 0.99097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.29814824D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.72627 1.27972 -0.94727 -0.22048 0.16176 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00938301 RMS(Int)= 0.00005083 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00002445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86198 -0.00016 -0.00038 -0.00047 -0.00086 2.86112 R2 2.06339 -0.00000 0.00004 0.00003 0.00007 2.06347 R3 2.05863 0.00010 -0.00006 0.00032 0.00026 2.05889 R4 2.06115 -0.00005 -0.00004 -0.00016 -0.00021 2.06095 R5 2.32315 -0.00003 -0.00042 0.00035 -0.00007 2.32309 R6 2.57526 -0.00009 -0.00075 0.00093 0.00018 2.57544 R7 2.67154 -0.00015 -0.00088 0.00097 0.00009 2.67163 R8 1.90617 0.00036 -0.00108 0.00131 0.00023 1.90641 R9 2.64050 -0.00057 -0.00034 -0.00012 -0.00046 2.64004 R10 2.64636 -0.00008 -0.00036 0.00010 -0.00026 2.64610 R11 2.63094 -0.00014 -0.00033 0.00024 -0.00009 2.63085 R12 2.03596 0.00045 -0.00004 0.00041 0.00037 2.03634 R13 2.62820 0.00012 -0.00021 0.00031 0.00010 2.62829 R14 2.04968 0.00003 -0.00013 0.00018 0.00006 2.04973 R15 2.59087 0.00008 -0.00008 0.00031 0.00023 2.59110 R16 2.63299 0.00018 -0.00007 0.00017 0.00010 2.63309 R17 1.82470 -0.00002 0.00012 -0.00017 -0.00005 1.82464 R18 2.61747 -0.00000 -0.00017 0.00021 0.00004 2.61751 R19 2.04633 0.00001 -0.00007 0.00007 -0.00000 2.04632 R20 2.04929 -0.00002 -0.00000 -0.00007 -0.00008 2.04921 A1 1.89604 -0.00003 -0.00014 -0.00045 -0.00059 1.89544 A2 1.98643 -0.00003 -0.00086 0.00003 -0.00083 1.98560 A3 1.89611 -0.00002 0.00057 -0.00006 0.00051 1.89663 A4 1.89984 -0.00003 -0.00002 -0.00056 -0.00058 1.89926 A5 1.87868 0.00007 0.00028 0.00044 0.00072 1.87940 A6 1.90387 0.00006 0.00022 0.00063 0.00085 1.90472 A7 2.11455 0.00059 0.00056 0.00028 0.00083 2.11538 A8 2.00875 0.00035 0.00009 -0.00019 -0.00012 2.00863 A9 2.15987 -0.00094 -0.00060 -0.00010 -0.00071 2.15915 A10 2.26839 -0.00210 -0.00159 -0.00282 -0.00454 2.26385 A11 2.01699 0.00103 0.00106 0.00123 0.00216 2.01915 A12 1.99781 0.00107 0.00090 0.00159 0.00236 2.00017 A13 2.16885 -0.00169 -0.00114 -0.00174 -0.00289 2.16596 A14 2.04262 0.00129 0.00058 0.00171 0.00229 2.04491 A15 2.07172 0.00040 0.00056 0.00003 0.00059 2.07231 A16 2.09569 0.00004 -0.00013 0.00025 0.00012 2.09581 A17 2.09028 0.00003 0.00010 0.00021 0.00030 2.09058 A18 2.09722 -0.00007 0.00004 -0.00046 -0.00042 2.09679 A19 2.10765 -0.00024 -0.00021 -0.00043 -0.00063 2.10702 A20 2.08196 0.00013 0.00011 0.00033 0.00043 2.08240 A21 2.09357 0.00011 0.00010 0.00010 0.00020 2.09377 A22 2.14541 -0.00007 -0.00063 0.00045 -0.00018 2.14522 A23 2.08443 0.00018 0.00021 0.00032 0.00053 2.08496 A24 2.05335 -0.00011 0.00042 -0.00077 -0.00035 2.05300 A25 1.91817 -0.00007 0.00100 -0.00122 -0.00022 1.91794 A26 2.09301 -0.00013 0.00005 -0.00021 -0.00016 2.09285 A27 2.08797 0.00002 -0.00000 -0.00022 -0.00022 2.08775 A28 2.10220 0.00011 -0.00005 0.00042 0.00038 2.10258 A29 2.11387 -0.00024 -0.00048 0.00003 -0.00045 2.11341 A30 2.09028 0.00002 0.00031 -0.00060 -0.00030 2.08998 A31 2.07904 0.00023 0.00018 0.00058 0.00075 2.07979 D1 1.12967 -0.00001 0.00865 -0.00313 0.00552 1.13519 D2 -2.00616 0.00006 0.00605 0.00011 0.00616 -2.00000 D3 -3.03402 -0.00010 0.00796 -0.00415 0.00380 -3.03022 D4 0.11334 -0.00003 0.00535 -0.00092 0.00444 0.11778 D5 -0.90930 -0.00006 0.00809 -0.00337 0.00471 -0.90459 D6 2.23806 0.00001 0.00548 -0.00013 0.00535 2.24341 D7 3.13055 -0.00004 -0.00023 -0.00278 -0.00299 3.12756 D8 -0.00985 -0.00002 0.00428 -0.00276 0.00151 -0.00834 D9 -0.00510 0.00003 -0.00290 0.00055 -0.00234 -0.00745 D10 3.13768 0.00005 0.00161 0.00057 0.00216 3.13984 D11 -0.00863 0.00002 0.01405 0.00261 0.01668 0.00805 D12 3.13390 0.00000 0.01227 0.00138 0.01367 -3.13562 D13 3.13178 -0.00000 0.00964 0.00259 0.01221 -3.13919 D14 -0.00887 -0.00001 0.00786 0.00136 0.00920 0.00033 D15 3.14129 0.00000 -0.00130 -0.00007 -0.00135 3.13994 D16 -0.00117 0.00003 0.00020 -0.00143 -0.00122 -0.00238 D17 -0.00125 0.00002 0.00053 0.00118 0.00171 0.00046 D18 3.13948 0.00004 0.00203 -0.00018 0.00184 3.14132 D19 -3.14159 0.00000 0.00027 0.00118 0.00147 -3.14012 D20 0.00189 -0.00004 0.00212 -0.00162 0.00051 0.00240 D21 0.00089 -0.00001 -0.00140 0.00003 -0.00137 -0.00049 D22 -3.13882 -0.00005 0.00045 -0.00278 -0.00233 -3.14115 D23 0.00014 -0.00000 0.00064 -0.00113 -0.00049 -0.00034 D24 -3.14126 -0.00000 0.00087 -0.00140 -0.00053 3.14140 D25 -3.14058 -0.00003 -0.00086 0.00023 -0.00062 -3.14120 D26 0.00120 -0.00003 -0.00063 -0.00003 -0.00066 0.00054 D27 -3.14151 0.00001 0.00031 -0.00043 -0.00012 3.14156 D28 0.00136 -0.00002 -0.00097 -0.00014 -0.00111 0.00025 D29 -0.00011 0.00001 0.00008 -0.00016 -0.00008 -0.00019 D30 -3.14043 -0.00002 -0.00120 0.00013 -0.00107 -3.14150 D31 0.00385 -0.00003 -0.00017 -0.00084 -0.00101 0.00284 D32 -3.13899 -0.00000 0.00109 -0.00112 -0.00003 -3.13903 D33 -0.00172 0.00003 0.00011 0.00135 0.00145 -0.00027 D34 3.13944 0.00004 0.00021 0.00139 0.00160 3.14105 D35 3.14108 0.00000 -0.00111 0.00162 0.00051 3.14159 D36 -0.00094 0.00001 -0.00100 0.00166 0.00066 -0.00028 D37 0.00061 -0.00001 0.00108 -0.00130 -0.00021 0.00040 D38 3.14033 0.00003 -0.00076 0.00149 0.00074 3.14107 D39 -3.14056 -0.00002 0.00098 -0.00134 -0.00036 -3.14092 D40 -0.00084 0.00002 -0.00086 0.00145 0.00059 -0.00024 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.038595 0.001800 NO RMS Displacement 0.009381 0.001200 NO Predicted change in Energy=-1.550735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178071 -0.105317 -0.092896 2 6 0 0.096421 0.248854 1.353316 3 8 0 1.153160 0.779408 1.689552 4 7 0 -0.900505 -0.071013 2.225795 5 6 0 -0.964821 0.103640 3.627258 6 6 0 0.052021 0.680429 4.392172 7 6 0 -0.100758 0.813292 5.769558 8 6 0 -1.260589 0.377109 6.401187 9 8 0 -1.458321 0.485757 7.753651 10 1 0 -0.689594 0.899862 8.165814 11 6 0 -2.278313 -0.198876 5.643589 12 6 0 -2.128389 -0.332000 4.273048 13 1 0 -2.927884 -0.782469 3.695298 14 1 0 -3.182225 -0.539838 6.132765 15 1 0 0.696704 1.262784 6.351388 16 1 0 0.954785 1.021303 3.912583 17 1 0 -1.716813 -0.501520 1.818321 18 1 0 0.531721 -0.874625 -0.403848 19 1 0 -1.189876 -0.467668 -0.271797 20 1 0 -0.000489 0.777422 -0.708251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514038 0.000000 3 O 2.394167 1.229325 0.000000 4 N 2.428871 1.362863 2.286550 0.000000 5 C 3.808173 2.513590 2.949103 1.413767 0.000000 6 C 4.559186 3.069670 2.920010 2.482974 1.397050 7 C 5.934490 4.456530 4.268478 3.738963 2.416539 8 C 6.601340 5.228664 5.309193 4.214780 2.803025 9 O 7.972246 6.590723 6.609036 5.583757 4.173329 10 H 8.335366 6.888523 6.734405 6.022533 4.616082 11 C 6.109585 4.924050 5.326017 3.687278 2.425359 12 C 4.787128 3.716451 4.321833 2.401470 1.400256 13 H 4.729738 3.961682 4.808055 2.603051 2.154862 14 H 6.926225 5.849331 6.346503 4.548676 3.407126 15 H 6.645730 5.135087 4.709004 4.620672 3.394874 16 H 4.312365 2.807724 2.244935 2.735052 2.146720 17 H 2.485448 2.016708 3.145489 1.008826 2.050357 18 H 1.091939 2.130568 2.739405 3.100337 4.409814 19 H 1.089519 2.192933 3.300288 2.545395 3.947109 20 H 1.090607 2.130454 2.660896 3.184100 4.492277 6 7 8 9 10 6 C 0.000000 7 C 1.392187 0.000000 8 C 2.418902 1.390834 0.000000 9 O 3.690335 2.426290 1.371153 0.000000 10 H 3.852079 2.469062 1.926970 0.965559 0.000000 11 C 2.787414 2.404600 1.393369 2.365052 3.176928 12 C 2.406946 2.768126 2.405180 3.637624 4.329115 13 H 3.391981 3.852486 3.383243 4.498693 5.275006 14 H 3.870279 3.385014 2.146049 2.578945 3.524093 15 H 2.143194 1.084673 2.148928 2.685935 2.312071 16 H 1.077583 2.146112 3.393526 4.567680 4.561656 17 H 3.339235 4.466838 4.688582 6.022431 6.581012 18 H 5.064595 6.431177 7.147568 8.506215 8.836262 19 H 4.961153 6.270965 6.726616 8.086340 8.562342 20 H 5.101615 6.478684 7.231335 8.591515 8.901622 11 12 13 14 15 11 C 0.000000 12 C 1.385128 0.000000 13 H 2.135031 1.084394 0.000000 14 H 1.082868 2.147629 2.462682 0.000000 15 H 3.389418 3.852789 4.937156 4.282911 0.000000 16 H 3.864990 3.386344 4.286715 4.947850 2.464283 17 H 3.878086 2.494758 2.251371 4.556679 5.430151 18 H 6.702568 5.407771 5.364733 7.525475 7.087239 19 H 6.020692 4.642718 4.342536 6.707687 7.100720 20 H 6.818175 5.529205 5.513088 7.658858 7.110567 16 17 18 19 20 16 H 0.000000 17 H 3.720533 0.000000 18 H 4.733403 3.183261 0.000000 19 H 4.932103 2.155783 1.773964 0.000000 20 H 4.724842 3.311347 1.762148 1.776339 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966605 0.473097 0.008260 2 6 0 -2.615667 -0.210377 -0.003640 3 8 0 -2.522037 -1.436130 -0.002184 4 7 0 -1.542871 0.630150 -0.007862 5 6 0 -0.161097 0.331120 -0.003261 6 6 0 0.359749 -0.965207 -0.002234 7 6 0 1.737729 -1.163572 0.000427 8 6 0 2.611403 -0.081393 0.001684 9 8 0 3.975035 -0.224779 0.004339 10 1 0 4.206790 -1.162111 0.002555 11 6 0 2.097896 1.213902 0.000554 12 6 0 0.727230 1.413521 -0.002125 13 1 0 0.340790 2.426721 -0.002484 14 1 0 2.775762 2.058354 0.002042 15 1 0 2.128578 -2.175377 0.001379 16 1 0 -0.308543 -1.810530 -0.002824 17 1 0 -1.759328 1.615478 -0.010228 18 1 0 -4.465315 0.242485 0.951891 19 1 0 -3.912177 1.555324 -0.105200 20 1 0 -4.574277 0.059341 -0.797324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6322097 0.5437189 0.4743166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.1787770699 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.966605 0.473097 0.008260 2 C 2 1.9255 1.100 -2.615667 -0.210377 -0.003640 3 O 3 1.7500 1.100 -2.522037 -1.436130 -0.002184 4 N 4 1.8300 1.100 -1.542871 0.630150 -0.007862 5 C 5 1.9255 1.100 -0.161097 0.331120 -0.003261 6 C 6 1.9255 1.100 0.359749 -0.965207 -0.002234 7 C 7 1.9255 1.100 1.737729 -1.163572 0.000427 8 C 8 1.9255 1.100 2.611403 -0.081393 0.001684 9 O 9 1.7500 1.100 3.975035 -0.224779 0.004339 10 H 10 1.4430 1.100 4.206790 -1.162111 0.002555 11 C 11 1.9255 1.100 2.097896 1.213902 0.000554 12 C 12 1.9255 1.100 0.727230 1.413521 -0.002125 13 H 13 1.4430 1.100 0.340790 2.426721 -0.002484 14 H 14 1.4430 1.100 2.775762 2.058354 0.002042 15 H 15 1.4430 1.100 2.128578 -2.175377 0.001379 16 H 16 1.4430 1.100 -0.308543 -1.810530 -0.002824 17 H 17 1.4430 1.100 -1.759328 1.615478 -0.010228 18 H 18 1.4430 1.100 -4.465315 0.242485 0.951891 19 H 19 1.4430 1.100 -3.912177 1.555324 -0.105200 20 H 20 1.4430 1.100 -4.574277 0.059341 -0.797324 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000233 -0.000012 0.000004 Ang= 0.03 deg. 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= 8527788. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1430 1013. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1644 641. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664712309 A.U. after 9 cycles NFock= 9 Conv=0.68D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026932 -0.000010500 -0.000015720 2 6 0.000221194 0.000272299 -0.000227979 3 8 -0.000050004 -0.000108223 0.000242227 4 7 0.000026390 -0.000027817 -0.000020006 5 6 -0.000097850 0.000163457 0.000378464 6 6 -0.000182778 -0.000207028 -0.000208199 7 6 0.000121971 0.000065591 0.000017258 8 6 0.000058198 0.000002121 -0.000132670 9 8 -0.000065454 0.000004421 0.000093727 10 1 0.000015256 -0.000014494 -0.000014667 11 6 -0.000077882 -0.000048361 0.000002736 12 6 0.000048850 -0.000051758 0.000112153 13 1 0.000003223 0.000024258 -0.000052663 14 1 -0.000000827 0.000018967 0.000019221 15 1 0.000010344 0.000003264 0.000005418 16 1 0.000126148 0.000092126 -0.000047436 17 1 -0.000162226 -0.000114682 -0.000122423 18 1 -0.000008825 -0.000002675 -0.000032259 19 1 0.000013832 -0.000054382 -0.000016470 20 1 -0.000026493 -0.000006585 0.000019286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378464 RMS 0.000109645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528705 RMS 0.000116328 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -1.57D-05 DEPred=-1.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 2.3434D+00 9.2806D-02 Trust test= 1.01D+00 RLast= 3.09D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00079 0.00671 0.00786 0.01938 0.02220 Eigenvalues --- 0.02247 0.02253 0.02276 0.02292 0.02298 Eigenvalues --- 0.02308 0.02312 0.02388 0.02437 0.04578 Eigenvalues --- 0.06883 0.07693 0.15726 0.15926 0.15988 Eigenvalues --- 0.15997 0.16004 0.16040 0.16103 0.16401 Eigenvalues --- 0.16830 0.21951 0.23025 0.23601 0.24154 Eigenvalues --- 0.25153 0.25610 0.27079 0.32576 0.34794 Eigenvalues --- 0.34840 0.34887 0.35405 0.35994 0.36009 Eigenvalues --- 0.36076 0.39885 0.43521 0.44130 0.47196 Eigenvalues --- 0.47834 0.48264 0.48793 0.50004 0.52968 Eigenvalues --- 0.53620 0.54561 0.60611 0.99071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.36563164D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.44702 -0.40364 0.14495 -0.30850 0.80967 RFO-DIIS coefs: 0.11711 -0.80661 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00997088 RMS(Int)= 0.00009180 Iteration 2 RMS(Cart)= 0.00009625 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86112 0.00006 -0.00033 0.00025 -0.00008 2.86104 R2 2.06347 0.00001 -0.00013 0.00004 -0.00009 2.06338 R3 2.05889 0.00001 0.00001 0.00000 0.00002 2.05891 R4 2.06095 -0.00002 0.00016 -0.00008 0.00008 2.06103 R5 2.32309 -0.00002 -0.00022 0.00019 -0.00003 2.32306 R6 2.57544 0.00016 -0.00023 0.00068 0.00044 2.57588 R7 2.67163 0.00018 -0.00052 0.00086 0.00033 2.67197 R8 1.90641 0.00023 -0.00069 0.00093 0.00024 1.90665 R9 2.64004 -0.00018 -0.00029 0.00015 -0.00015 2.63989 R10 2.64610 -0.00001 0.00012 -0.00003 0.00009 2.64619 R11 2.63085 -0.00002 -0.00008 0.00015 0.00007 2.63092 R12 2.03634 0.00016 0.00020 -0.00004 0.00016 2.03649 R13 2.62829 0.00006 -0.00030 0.00024 -0.00006 2.62823 R14 2.04973 0.00001 -0.00008 0.00009 0.00001 2.04975 R15 2.59110 0.00008 -0.00002 0.00023 0.00021 2.59132 R16 2.63309 0.00007 0.00004 0.00008 0.00012 2.63321 R17 1.82464 0.00000 0.00001 -0.00001 -0.00000 1.82464 R18 2.61751 0.00001 -0.00027 0.00016 -0.00011 2.61740 R19 2.04632 0.00000 -0.00004 0.00003 -0.00001 2.04631 R20 2.04921 0.00001 -0.00008 0.00011 0.00003 2.04924 A1 1.89544 0.00004 -0.00044 0.00032 -0.00013 1.89532 A2 1.98560 0.00002 0.00008 0.00035 0.00042 1.98602 A3 1.89663 -0.00001 0.00023 -0.00031 -0.00008 1.89655 A4 1.89926 -0.00005 0.00038 -0.00033 0.00004 1.89930 A5 1.87940 -0.00000 -0.00007 -0.00008 -0.00015 1.87925 A6 1.90472 -0.00000 -0.00017 0.00004 -0.00013 1.90459 A7 2.11538 0.00021 -0.00051 0.00037 -0.00014 2.11524 A8 2.00863 0.00015 0.00157 -0.00087 0.00070 2.00934 A9 2.15915 -0.00036 -0.00107 0.00050 -0.00057 2.15858 A10 2.26385 -0.00053 -0.00228 0.00131 -0.00089 2.26296 A11 2.01915 0.00023 0.00101 -0.00083 0.00026 2.01941 A12 2.00017 0.00030 0.00104 -0.00048 0.00063 2.00080 A13 2.16596 -0.00047 -0.00107 0.00060 -0.00048 2.16548 A14 2.04491 0.00036 0.00095 -0.00052 0.00041 2.04532 A15 2.07231 0.00011 0.00016 -0.00008 0.00007 2.07238 A16 2.09581 0.00002 0.00003 0.00003 0.00006 2.09588 A17 2.09058 0.00002 -0.00016 0.00024 0.00008 2.09066 A18 2.09679 -0.00004 0.00013 -0.00027 -0.00014 2.09665 A19 2.10702 -0.00008 -0.00018 0.00001 -0.00017 2.10685 A20 2.08240 0.00004 0.00003 -0.00002 0.00001 2.08241 A21 2.09377 0.00004 0.00015 0.00001 0.00016 2.09393 A22 2.14522 -0.00000 -0.00042 0.00043 0.00001 2.14523 A23 2.08496 0.00006 0.00023 -0.00006 0.00017 2.08513 A24 2.05300 -0.00006 0.00020 -0.00037 -0.00017 2.05282 A25 1.91794 -0.00004 0.00036 -0.00044 -0.00008 1.91786 A26 2.09285 -0.00005 -0.00005 -0.00003 -0.00008 2.09277 A27 2.08775 0.00000 -0.00007 -0.00005 -0.00012 2.08764 A28 2.10258 0.00005 0.00011 0.00008 0.00019 2.10277 A29 2.11341 -0.00006 -0.00018 0.00014 -0.00005 2.11337 A30 2.08998 -0.00002 -0.00002 -0.00020 -0.00022 2.08976 A31 2.07979 0.00008 0.00021 0.00006 0.00027 2.08006 D1 1.13519 -0.00004 -0.01600 -0.00050 -0.01650 1.11869 D2 -2.00000 0.00001 -0.01465 -0.00079 -0.01545 -2.01544 D3 -3.03022 -0.00006 -0.01582 -0.00046 -0.01627 -3.04649 D4 0.11778 -0.00000 -0.01446 -0.00075 -0.01521 0.10257 D5 -0.90459 -0.00006 -0.01581 -0.00041 -0.01621 -0.92080 D6 2.24341 0.00000 -0.01445 -0.00070 -0.01516 2.22825 D7 3.12756 -0.00003 0.00110 -0.00007 0.00103 3.12859 D8 -0.00834 -0.00002 0.00050 0.00024 0.00074 -0.00760 D9 -0.00745 0.00002 0.00247 -0.00036 0.00211 -0.00534 D10 3.13984 0.00004 0.00187 -0.00006 0.00182 -3.14153 D11 0.00805 -0.00001 -0.01429 0.00026 -0.01404 -0.00599 D12 -3.13562 0.00002 -0.01407 0.00155 -0.01251 3.13505 D13 -3.13919 -0.00002 -0.01371 -0.00005 -0.01376 3.13024 D14 0.00033 0.00001 -0.01348 0.00125 -0.01223 -0.01190 D15 3.13994 0.00002 0.00092 0.00038 0.00131 3.14125 D16 -0.00238 0.00004 0.00198 0.00013 0.00212 -0.00026 D17 0.00046 -0.00001 0.00069 -0.00093 -0.00025 0.00021 D18 3.14132 0.00001 0.00175 -0.00118 0.00057 -3.14130 D19 -3.14012 -0.00001 -0.00144 -0.00010 -0.00152 3.14154 D20 0.00240 -0.00003 -0.00138 -0.00088 -0.00225 0.00015 D21 -0.00049 0.00001 -0.00120 0.00113 -0.00008 -0.00057 D22 -3.14115 -0.00000 -0.00114 0.00034 -0.00080 3.14123 D23 -0.00034 0.00000 0.00014 0.00032 0.00046 0.00011 D24 3.14140 0.00001 0.00014 0.00010 0.00025 -3.14154 D25 -3.14120 -0.00001 -0.00093 0.00056 -0.00036 -3.14156 D26 0.00054 -0.00001 -0.00092 0.00035 -0.00057 -0.00003 D27 3.14156 0.00000 -0.00013 0.00001 -0.00013 3.14143 D28 0.00025 0.00000 -0.00047 0.00014 -0.00034 -0.00009 D29 -0.00019 -0.00000 -0.00014 0.00022 0.00008 -0.00010 D30 -3.14150 -0.00000 -0.00048 0.00035 -0.00012 3.14156 D31 0.00284 -0.00001 -0.00041 -0.00033 -0.00074 0.00210 D32 -3.13903 -0.00001 -0.00007 -0.00046 -0.00054 -3.13956 D33 -0.00027 0.00000 -0.00004 0.00005 0.00001 -0.00026 D34 3.14105 0.00001 0.00060 -0.00001 0.00059 -3.14154 D35 3.14159 0.00000 -0.00036 0.00017 -0.00019 3.14140 D36 -0.00028 0.00001 0.00028 0.00012 0.00040 0.00012 D37 0.00040 -0.00001 0.00088 -0.00069 0.00020 0.00060 D38 3.14107 0.00001 0.00082 0.00009 0.00092 -3.14120 D39 -3.14092 -0.00002 0.00024 -0.00063 -0.00039 -3.14131 D40 -0.00024 0.00000 0.00018 0.00014 0.00033 0.00008 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.042125 0.001800 NO RMS Displacement 0.009970 0.001200 NO Predicted change in Energy=-2.308986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176664 -0.105173 -0.092927 2 6 0 0.093987 0.252093 1.353204 3 8 0 1.146696 0.790340 1.689805 4 7 0 -0.900572 -0.074942 2.226094 5 6 0 -0.965654 0.102038 3.627408 6 6 0 0.053683 0.674423 4.392168 7 6 0 -0.098729 0.808936 5.769471 8 6 0 -1.260594 0.378173 6.401007 9 8 0 -1.458236 0.488415 7.753470 10 1 0 -0.687511 0.898780 8.165643 11 6 0 -2.280897 -0.193597 5.643567 12 6 0 -2.131404 -0.327943 4.273159 13 1 0 -2.933047 -0.774247 3.695123 14 1 0 -3.186531 -0.529747 6.132875 15 1 0 0.700663 1.255206 6.351145 16 1 0 0.957977 1.011414 3.912528 17 1 0 -1.713348 -0.512974 1.819265 18 1 0 0.549580 -0.857398 -0.407502 19 1 0 -1.180460 -0.489959 -0.270140 20 1 0 -0.020777 0.782693 -0.706860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513997 0.000000 3 O 2.394026 1.229311 0.000000 4 N 2.429571 1.363098 2.286400 0.000000 5 C 3.808718 2.513435 2.947895 1.413944 0.000000 6 C 4.558170 3.068434 2.917341 2.482746 1.396972 7 C 5.933750 4.455404 4.265572 3.738945 2.416547 8 C 6.601493 5.227915 5.306633 4.214834 2.802873 9 O 7.972498 6.590041 6.606426 5.583927 4.173286 10 H 8.335038 6.887544 6.731459 6.022605 4.616031 11 C 6.110891 4.924015 5.324355 3.687614 2.425317 12 C 4.788877 3.716846 4.320904 2.401964 1.400304 13 H 4.732297 3.962436 4.807654 2.603465 2.154785 14 H 6.928216 5.849643 6.345105 4.549219 3.407171 15 H 6.644276 5.133586 4.705650 4.620530 3.394872 16 H 4.310203 2.805920 2.241648 2.734672 2.146768 17 H 2.486802 2.017177 3.145670 1.008954 2.051016 18 H 1.091893 2.130404 2.733183 3.106607 4.415535 19 H 1.089529 2.193195 3.300940 2.545931 3.948098 20 H 1.090651 2.130392 2.665905 3.179905 4.487979 6 7 8 9 10 6 C 0.000000 7 C 1.392224 0.000000 8 C 2.418785 1.390800 0.000000 9 O 3.690372 2.426364 1.371266 0.000000 10 H 3.852118 2.469084 1.927017 0.965559 0.000000 11 C 2.787422 2.404741 1.393432 2.365079 3.176953 12 C 2.406970 2.768250 2.405129 3.637603 4.329100 13 H 3.391913 3.852628 3.383338 4.498840 5.275130 14 H 3.870281 3.385064 2.146031 2.578757 3.523909 15 H 2.143241 1.084680 2.149001 2.686137 2.312243 16 H 1.077666 2.146127 3.393461 4.567762 4.561721 17 H 3.339482 4.467501 4.689508 6.023508 6.581937 18 H 5.062532 6.430550 7.152564 8.511404 8.838177 19 H 4.961453 6.271696 6.727873 8.087811 8.563529 20 H 5.100721 6.476853 7.226517 8.586621 8.898275 11 12 13 14 15 11 C 0.000000 12 C 1.385069 0.000000 13 H 2.135155 1.084410 0.000000 14 H 1.082863 2.147688 2.463060 0.000000 15 H 3.389602 3.852920 4.937306 4.282988 0.000000 16 H 3.865081 3.386474 4.286714 4.947936 2.464244 17 H 3.879355 2.496117 2.252726 4.558265 5.430640 18 H 6.713246 5.420017 5.382113 7.539391 7.082742 19 H 6.022518 4.644579 4.344617 6.710030 7.101102 20 H 6.810962 5.521670 5.502984 7.650259 7.110498 16 17 18 19 20 16 H 0.000000 17 H 3.720415 0.000000 18 H 4.724607 3.193425 0.000000 19 H 4.931709 2.156412 1.773956 0.000000 20 H 4.727474 3.305277 1.762050 1.776298 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967247 0.471209 0.010980 2 6 0 -2.615307 -0.210085 -0.005946 3 8 0 -2.519986 -1.435670 -0.013738 4 7 0 -1.543002 0.631454 -0.002418 5 6 0 -0.161083 0.332236 -0.000687 6 6 0 0.358968 -0.964318 0.004490 7 6 0 1.736857 -1.163588 0.005422 8 6 0 2.611031 -0.081863 0.001376 9 8 0 3.974710 -0.225906 0.002283 10 1 0 4.205940 -1.163367 0.004127 11 6 0 2.098337 1.213812 -0.003769 12 6 0 0.727842 1.414200 -0.005125 13 1 0 0.341704 2.427522 -0.009519 14 1 0 2.776846 2.057736 -0.006972 15 1 0 2.127061 -2.175643 0.009410 16 1 0 -0.309808 -1.809358 0.007681 17 1 0 -1.760025 1.616769 0.004133 18 1 0 -4.472572 0.218918 0.945445 19 1 0 -3.914004 1.555780 -0.078137 20 1 0 -4.568310 0.074454 -0.808061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6322063 0.5438198 0.4743968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.1927392044 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967247 0.471209 0.010980 2 C 2 1.9255 1.100 -2.615307 -0.210085 -0.005946 3 O 3 1.7500 1.100 -2.519986 -1.435670 -0.013738 4 N 4 1.8300 1.100 -1.543002 0.631454 -0.002418 5 C 5 1.9255 1.100 -0.161083 0.332236 -0.000687 6 C 6 1.9255 1.100 0.358968 -0.964318 0.004490 7 C 7 1.9255 1.100 1.736857 -1.163588 0.005422 8 C 8 1.9255 1.100 2.611031 -0.081863 0.001376 9 O 9 1.7500 1.100 3.974710 -0.225906 0.002283 10 H 10 1.4430 1.100 4.205940 -1.163367 0.004127 11 C 11 1.9255 1.100 2.098337 1.213812 -0.003769 12 C 12 1.9255 1.100 0.727842 1.414200 -0.005125 13 H 13 1.4430 1.100 0.341704 2.427522 -0.009519 14 H 14 1.4430 1.100 2.776846 2.057736 -0.006972 15 H 15 1.4430 1.100 2.127061 -2.175643 0.009410 16 H 16 1.4430 1.100 -0.309808 -1.809358 0.007681 17 H 17 1.4430 1.100 -1.760025 1.616769 0.004133 18 H 18 1.4430 1.100 -4.472572 0.218918 0.945445 19 H 19 1.4430 1.100 -3.914004 1.555780 -0.078137 20 H 20 1.4430 1.100 -4.568310 0.074454 -0.808061 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000421 0.000023 -0.000001 Ang= -0.05 deg. 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= 8598747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1562 438. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1624 727. Error on total polarization charges = 0.01562 SCF Done: E(RB3LYP) = -515.664715654 A.U. after 9 cycles NFock= 9 Conv=0.34D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030694 -0.000040446 0.000001862 2 6 0.000227612 -0.000013400 -0.000018342 3 8 -0.000057346 0.000025400 0.000107768 4 7 0.000057395 -0.000021699 -0.000117731 5 6 -0.000104847 0.000101904 0.000256592 6 6 -0.000095080 -0.000107697 -0.000130802 7 6 0.000090473 0.000043082 -0.000013444 8 6 0.000009260 -0.000009938 -0.000045131 9 8 -0.000047663 0.000002854 0.000031047 10 1 0.000012185 -0.000012240 -0.000011651 11 6 -0.000036593 -0.000006582 0.000046067 12 6 0.000051769 -0.000022714 -0.000014560 13 1 0.000009261 0.000000894 -0.000023730 14 1 -0.000000957 0.000002544 0.000010404 15 1 0.000000964 -0.000000848 0.000006936 16 1 0.000058646 0.000039881 -0.000008684 17 1 -0.000110731 -0.000013273 -0.000058979 18 1 -0.000007006 0.000020526 -0.000010034 19 1 0.000008986 -0.000002837 -0.000001071 20 1 -0.000035633 0.000014589 -0.000006516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256592 RMS 0.000065841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234920 RMS 0.000055094 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -3.34D-06 DEPred=-2.31D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 2.3434D+00 1.4145D-01 Trust test= 1.45D+00 RLast= 4.72D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00041 0.00693 0.00749 0.01960 0.02214 Eigenvalues --- 0.02247 0.02261 0.02278 0.02296 0.02302 Eigenvalues --- 0.02308 0.02314 0.02389 0.02432 0.04870 Eigenvalues --- 0.06971 0.07681 0.15716 0.15818 0.15997 Eigenvalues --- 0.16004 0.16026 0.16044 0.16106 0.16396 Eigenvalues --- 0.16853 0.21919 0.22968 0.23662 0.24208 Eigenvalues --- 0.25132 0.25657 0.26958 0.32912 0.34793 Eigenvalues --- 0.34840 0.34922 0.35709 0.35995 0.36010 Eigenvalues --- 0.36104 0.39884 0.43417 0.43845 0.47512 Eigenvalues --- 0.47840 0.48294 0.48761 0.50970 0.53026 Eigenvalues --- 0.53906 0.55098 0.65053 0.99050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.16977057D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75979 -0.51740 -0.19829 0.21830 -0.25231 RFO-DIIS coefs: -0.01032 0.00023 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01486706 RMS(Int)= 0.00020301 Iteration 2 RMS(Cart)= 0.00021663 RMS(Int)= 0.00004339 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86104 0.00003 -0.00032 0.00025 -0.00007 2.86097 R2 2.06338 -0.00002 -0.00014 -0.00005 -0.00020 2.06318 R3 2.05891 -0.00000 -0.00003 -0.00004 -0.00007 2.05884 R4 2.06103 0.00001 0.00018 0.00005 0.00023 2.06126 R5 2.32306 -0.00001 0.00001 0.00005 0.00006 2.32312 R6 2.57588 0.00002 -0.00028 0.00027 -0.00001 2.57587 R7 2.67197 0.00011 -0.00023 0.00051 0.00028 2.67224 R8 1.90665 0.00012 -0.00025 0.00035 0.00010 1.90675 R9 2.63989 -0.00010 -0.00017 0.00001 -0.00016 2.63973 R10 2.64619 -0.00005 -0.00003 -0.00002 -0.00004 2.64615 R11 2.63092 -0.00002 -0.00003 0.00007 0.00004 2.63096 R12 2.03649 0.00007 0.00007 0.00002 0.00008 2.03658 R13 2.62823 0.00005 -0.00014 0.00014 -0.00000 2.62823 R14 2.04975 0.00000 -0.00002 0.00002 0.00000 2.04975 R15 2.59132 0.00002 0.00017 -0.00003 0.00014 2.59146 R16 2.63321 0.00002 0.00007 -0.00002 0.00005 2.63326 R17 1.82464 0.00000 0.00003 -0.00002 0.00000 1.82464 R18 2.61740 0.00004 -0.00016 0.00015 -0.00001 2.61739 R19 2.04631 0.00000 -0.00003 0.00003 -0.00000 2.04631 R20 2.04924 0.00000 0.00002 -0.00001 0.00001 2.04925 A1 1.89532 0.00002 -0.00038 0.00053 0.00015 1.89546 A2 1.98602 -0.00001 0.00032 -0.00012 0.00020 1.98623 A3 1.89655 0.00001 0.00012 -0.00019 -0.00007 1.89648 A4 1.89930 -0.00001 0.00024 0.00015 0.00039 1.89969 A5 1.87925 0.00000 -0.00015 0.00002 -0.00013 1.87912 A6 1.90459 -0.00002 -0.00018 -0.00038 -0.00056 1.90403 A7 2.11524 0.00017 -0.00016 0.00023 0.00007 2.11531 A8 2.00934 -0.00005 0.00059 -0.00048 0.00010 2.00944 A9 2.15858 -0.00011 -0.00042 0.00025 -0.00017 2.15841 A10 2.26296 -0.00022 -0.00096 0.00059 -0.00060 2.26236 A11 2.01941 0.00011 0.00087 -0.00032 0.00032 2.01972 A12 2.00080 0.00012 0.00080 -0.00027 0.00029 2.00109 A13 2.16548 -0.00023 -0.00064 0.00019 -0.00045 2.16503 A14 2.04532 0.00016 0.00041 -0.00013 0.00028 2.04560 A15 2.07238 0.00008 0.00024 -0.00006 0.00018 2.07255 A16 2.09588 0.00001 -0.00001 0.00003 0.00002 2.09590 A17 2.09066 0.00002 -0.00004 0.00010 0.00005 2.09071 A18 2.09665 -0.00003 0.00006 -0.00013 -0.00007 2.09658 A19 2.10685 -0.00005 -0.00021 0.00001 -0.00020 2.10665 A20 2.08241 0.00003 0.00006 0.00003 0.00010 2.08251 A21 2.09393 0.00002 0.00015 -0.00004 0.00010 2.09403 A22 2.14523 0.00001 -0.00015 0.00017 0.00002 2.14525 A23 2.08513 0.00003 0.00022 -0.00003 0.00019 2.08532 A24 2.05282 -0.00004 -0.00007 -0.00015 -0.00021 2.05261 A25 1.91786 -0.00003 0.00019 -0.00034 -0.00015 1.91771 A26 2.09277 -0.00003 -0.00004 -0.00005 -0.00009 2.09269 A27 2.08764 0.00000 -0.00013 0.00002 -0.00012 2.08752 A28 2.10277 0.00003 0.00017 0.00003 0.00020 2.10298 A29 2.11337 -0.00003 -0.00020 0.00009 -0.00011 2.11326 A30 2.08976 -0.00001 -0.00009 -0.00007 -0.00016 2.08960 A31 2.08006 0.00004 0.00029 -0.00002 0.00027 2.08033 D1 1.11869 0.00001 -0.02119 0.00008 -0.02112 1.09757 D2 -2.01544 -0.00003 -0.02170 -0.00063 -0.02233 -2.03777 D3 -3.04649 0.00001 -0.02095 0.00057 -0.02038 -3.06686 D4 0.10257 -0.00003 -0.02146 -0.00013 -0.02159 0.08098 D5 -0.92080 -0.00001 -0.02087 -0.00013 -0.02100 -0.94181 D6 2.22825 -0.00005 -0.02138 -0.00084 -0.02222 2.20603 D7 3.12859 0.00002 0.00621 0.00009 0.00631 3.13490 D8 -0.00760 0.00000 -0.00394 0.00026 -0.00368 -0.01129 D9 -0.00534 -0.00002 0.00569 -0.00063 0.00506 -0.00028 D10 -3.14153 -0.00004 -0.00446 -0.00046 -0.00493 3.13673 D11 -0.00599 -0.00001 -0.02460 -0.00011 -0.02470 -0.03070 D12 3.13505 0.00001 -0.02263 0.00078 -0.02184 3.11321 D13 3.13024 0.00001 -0.01451 -0.00028 -0.01480 3.11545 D14 -0.01190 0.00003 -0.01254 0.00061 -0.01193 -0.02383 D15 3.14125 0.00001 0.00170 0.00034 0.00205 -3.13989 D16 -0.00026 0.00002 0.00312 -0.00011 0.00301 0.00274 D17 0.00021 -0.00001 -0.00030 -0.00056 -0.00086 -0.00065 D18 -3.14130 -0.00000 0.00112 -0.00101 0.00010 -3.14120 D19 3.14154 -0.00001 -0.00230 0.00005 -0.00224 3.13930 D20 0.00015 -0.00001 -0.00224 -0.00025 -0.00249 -0.00234 D21 -0.00057 0.00001 -0.00043 0.00090 0.00046 -0.00011 D22 3.14123 0.00001 -0.00037 0.00059 0.00022 3.14145 D23 0.00011 0.00000 0.00087 -0.00018 0.00070 0.00081 D24 -3.14154 0.00000 0.00051 -0.00015 0.00036 -3.14118 D25 -3.14156 -0.00000 -0.00055 0.00028 -0.00026 3.14136 D26 -0.00003 -0.00000 -0.00091 0.00031 -0.00060 -0.00063 D27 3.14143 0.00000 -0.00008 -0.00003 -0.00011 3.14132 D28 -0.00009 0.00000 -0.00071 0.00059 -0.00012 -0.00021 D29 -0.00010 0.00000 0.00029 -0.00005 0.00024 0.00013 D30 3.14156 0.00000 -0.00035 0.00057 0.00022 -3.14140 D31 0.00210 -0.00001 -0.00120 -0.00005 -0.00125 0.00085 D32 -3.13956 -0.00001 -0.00058 -0.00065 -0.00124 -3.14080 D33 -0.00026 0.00000 -0.00002 -0.00026 -0.00028 -0.00054 D34 -3.14154 -0.00000 0.00056 -0.00053 0.00003 -3.14151 D35 3.14140 0.00000 -0.00062 0.00033 -0.00029 3.14111 D36 0.00012 -0.00000 -0.00004 0.00005 0.00001 0.00013 D37 0.00060 -0.00001 0.00059 -0.00049 0.00011 0.00070 D38 -3.14120 -0.00000 0.00053 -0.00018 0.00035 -3.14085 D39 -3.14131 -0.00001 0.00001 -0.00021 -0.00021 -3.14152 D40 0.00008 -0.00000 -0.00006 0.00009 0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.062820 0.001800 NO RMS Displacement 0.014870 0.001200 NO Predicted change in Energy=-1.930816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176333 -0.104259 -0.092816 2 6 0 0.091948 0.255397 1.353128 3 8 0 1.138056 0.807147 1.688555 4 7 0 -0.897391 -0.083926 2.227247 5 6 0 -0.964748 0.098075 3.627957 6 6 0 0.057681 0.664161 4.393120 7 6 0 -0.095705 0.802390 5.769967 8 6 0 -1.261457 0.380723 6.400474 9 8 0 -1.460434 0.494713 7.752505 10 1 0 -0.687026 0.899495 8.165177 11 6 0 -2.284678 -0.185408 5.642682 12 6 0 -2.134298 -0.322946 4.272692 13 1 0 -2.938147 -0.764446 3.694018 14 1 0 -3.193229 -0.514348 6.131481 15 1 0 0.705992 1.244013 6.352019 16 1 0 0.964883 0.994291 3.914104 17 1 0 -1.707065 -0.528461 1.821154 18 1 0 0.572262 -0.830431 -0.415739 19 1 0 -1.168128 -0.520776 -0.265578 20 1 0 -0.054020 0.791129 -0.703641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513962 0.000000 3 O 2.394068 1.229341 0.000000 4 N 2.429615 1.363091 2.286317 0.000000 5 C 3.808765 2.513206 2.947176 1.414090 0.000000 6 C 4.557285 3.067542 2.915875 2.482499 1.396885 7 C 5.933020 4.454534 4.263814 3.738866 2.416506 8 C 6.601175 5.227151 5.304873 4.214767 2.802637 9 O 7.972248 6.589324 6.604640 5.583934 4.173119 10 H 8.334433 6.886629 6.729494 6.022490 4.615817 11 C 6.111271 4.923711 5.323100 3.687826 2.425220 12 C 4.789479 3.716787 4.320090 2.402273 1.400282 13 H 4.733241 3.962490 4.806997 2.603692 2.154672 14 H 6.929048 5.849577 6.343972 4.549635 3.407172 15 H 6.643209 5.132574 4.703767 4.620390 3.394857 16 H 4.308665 2.804742 2.240108 2.734247 2.146756 17 H 2.487241 2.017407 3.145814 1.009007 2.051371 18 H 1.091788 2.130403 2.725773 3.114888 4.424478 19 H 1.089491 2.193274 3.301591 2.545253 3.947653 20 H 1.090774 2.130403 2.672808 3.172870 4.480234 6 7 8 9 10 6 C 0.000000 7 C 1.392243 0.000000 8 C 2.418663 1.390799 0.000000 9 O 3.690374 2.426440 1.371341 0.000000 10 H 3.852062 2.469033 1.926985 0.965560 0.000000 11 C 2.787439 2.404902 1.393461 2.365015 3.176867 12 C 2.407001 2.768407 2.405090 3.637549 4.329018 13 H 3.391851 3.852794 3.383431 4.498938 5.275179 14 H 3.870297 3.385137 2.145985 2.578468 3.523623 15 H 2.143320 1.084681 2.149063 2.686302 2.312301 16 H 1.077709 2.146135 3.393389 4.567829 4.561733 17 H 3.339414 4.467748 4.689921 6.024006 6.582262 18 H 5.061988 6.432359 7.161716 8.521037 8.843674 19 H 4.960862 6.271257 6.727381 8.087418 8.563075 20 H 5.099566 6.473752 7.217672 8.577429 8.892040 11 12 13 14 15 11 C 0.000000 12 C 1.385064 0.000000 13 H 2.135322 1.084417 0.000000 14 H 1.082863 2.147805 2.463503 0.000000 15 H 3.389766 3.853078 4.937472 4.283036 0.000000 16 H 3.865141 3.386536 4.286635 4.947995 2.464308 17 H 3.880129 2.496959 2.253635 4.559365 5.430769 18 H 6.729237 5.437315 5.405315 7.559426 7.079813 19 H 6.022184 4.644192 4.344047 6.709951 7.100662 20 H 6.797447 5.507505 5.484288 7.633990 7.110911 16 17 18 19 20 16 H 0.000000 17 H 3.720017 0.000000 18 H 4.715008 3.207836 0.000000 19 H 4.931016 2.155218 1.774090 0.000000 20 H 4.733182 3.293701 1.761981 1.776016 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967347 0.470148 0.012107 2 6 0 -2.614906 -0.209977 -0.008343 3 8 0 -2.518609 -1.435316 -0.031819 4 7 0 -1.543134 0.632056 0.009001 5 6 0 -0.161063 0.332867 0.005016 6 6 0 0.358477 -0.963757 0.016517 7 6 0 1.736298 -1.163612 0.013516 8 6 0 2.610674 -0.082129 0.000084 9 8 0 3.974395 -0.226458 -0.003086 10 1 0 4.205314 -1.163968 0.004470 11 6 0 2.098475 1.213738 -0.010712 12 6 0 0.728050 1.414570 -0.008648 13 1 0 0.341942 2.427879 -0.017835 14 1 0 2.777404 2.057263 -0.021252 15 1 0 2.126201 -2.175755 0.022161 16 1 0 -0.310592 -1.808565 0.026743 17 1 0 -1.760463 1.617277 0.023305 18 1 0 -4.485137 0.188134 0.930998 19 1 0 -3.913837 1.556963 -0.042303 20 1 0 -4.557120 0.099487 -0.827278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6319387 0.5439202 0.4744900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2108330485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967347 0.470148 0.012107 2 C 2 1.9255 1.100 -2.614906 -0.209977 -0.008343 3 O 3 1.7500 1.100 -2.518609 -1.435316 -0.031819 4 N 4 1.8300 1.100 -1.543134 0.632056 0.009001 5 C 5 1.9255 1.100 -0.161063 0.332867 0.005016 6 C 6 1.9255 1.100 0.358477 -0.963757 0.016517 7 C 7 1.9255 1.100 1.736298 -1.163612 0.013516 8 C 8 1.9255 1.100 2.610674 -0.082129 0.000084 9 O 9 1.7500 1.100 3.974395 -0.226458 -0.003086 10 H 10 1.4430 1.100 4.205314 -1.163968 0.004470 11 C 11 1.9255 1.100 2.098475 1.213738 -0.010712 12 C 12 1.9255 1.100 0.728050 1.414570 -0.008648 13 H 13 1.4430 1.100 0.341942 2.427879 -0.017835 14 H 14 1.4430 1.100 2.777404 2.057263 -0.021252 15 H 15 1.4430 1.100 2.126201 -2.175755 0.022161 16 H 16 1.4430 1.100 -0.310592 -1.808565 0.026743 17 H 17 1.4430 1.100 -1.760463 1.617277 0.023305 18 H 18 1.4430 1.100 -4.485137 0.188134 0.930998 19 H 19 1.4430 1.100 -3.913837 1.556963 -0.042303 20 H 20 1.4430 1.100 -4.557120 0.099487 -0.827278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000599 0.000042 -0.000005 Ang= -0.07 deg. 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= 8497467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 596 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1278 9. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664717937 A.U. after 9 cycles NFock= 9 Conv=0.39D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001446 -0.000059616 -0.000019620 2 6 0.000201099 -0.000000634 0.000000706 3 8 -0.000063675 -0.000004139 0.000025877 4 7 -0.000006508 0.000048271 -0.000047641 5 6 -0.000061790 -0.000005667 0.000147807 6 6 -0.000040419 -0.000018699 -0.000055089 7 6 0.000051346 0.000023588 -0.000034989 8 6 -0.000029480 -0.000025942 0.000021783 9 8 -0.000013399 0.000009735 -0.000011564 10 1 0.000004414 -0.000007320 0.000000754 11 6 -0.000005785 0.000013125 0.000042831 12 6 0.000036928 -0.000001601 -0.000055174 13 1 0.000005988 -0.000003901 -0.000001442 14 1 -0.000001738 -0.000005444 -0.000001578 15 1 -0.000003425 -0.000001809 0.000005623 16 1 0.000027617 0.000008954 0.000015132 17 1 -0.000061047 -0.000023312 -0.000023345 18 1 -0.000007438 0.000026590 -0.000003797 19 1 -0.000005563 0.000007140 -0.000002145 20 1 -0.000025680 0.000020680 -0.000004129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201099 RMS 0.000041999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075408 RMS 0.000023630 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -2.28D-06 DEPred=-1.93D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 2.3434D+00 1.9773D-01 Trust test= 1.18D+00 RLast= 6.59D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00031 0.00674 0.00729 0.01959 0.02212 Eigenvalues --- 0.02243 0.02272 0.02275 0.02296 0.02305 Eigenvalues --- 0.02308 0.02321 0.02385 0.02423 0.04741 Eigenvalues --- 0.06976 0.07679 0.15762 0.15807 0.15997 Eigenvalues --- 0.16006 0.16020 0.16087 0.16111 0.16380 Eigenvalues --- 0.16842 0.21929 0.23049 0.23625 0.24191 Eigenvalues --- 0.25258 0.25548 0.26706 0.32841 0.34785 Eigenvalues --- 0.34834 0.34909 0.35743 0.35995 0.36012 Eigenvalues --- 0.36090 0.40396 0.43277 0.43892 0.47444 Eigenvalues --- 0.47963 0.48225 0.48814 0.50931 0.52939 Eigenvalues --- 0.53918 0.54976 0.65021 0.99081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.19440402D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39358 -0.03085 -0.24295 -0.11069 0.02082 RFO-DIIS coefs: -0.02990 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00994685 RMS(Int)= 0.00009086 Iteration 2 RMS(Cart)= 0.00009759 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86097 0.00004 -0.00017 0.00019 0.00002 2.86099 R2 2.06318 -0.00002 -0.00011 -0.00006 -0.00017 2.06301 R3 2.05884 0.00000 -0.00001 -0.00001 -0.00002 2.05882 R4 2.06126 0.00002 0.00012 0.00006 0.00018 2.06144 R5 2.32312 -0.00005 0.00002 -0.00006 -0.00004 2.32308 R6 2.57587 0.00006 0.00008 0.00005 0.00014 2.57600 R7 2.67224 0.00007 0.00017 0.00007 0.00024 2.67248 R8 1.90675 0.00007 0.00009 0.00000 0.00009 1.90684 R9 2.63973 -0.00003 -0.00016 0.00006 -0.00011 2.63962 R10 2.64615 -0.00004 -0.00001 -0.00005 -0.00006 2.64609 R11 2.63096 -0.00001 0.00003 -0.00002 0.00001 2.63097 R12 2.03658 0.00002 0.00011 -0.00005 0.00006 2.03664 R13 2.62823 0.00004 -0.00003 0.00006 0.00003 2.62826 R14 2.04975 0.00000 0.00001 -0.00001 -0.00001 2.04974 R15 2.59146 -0.00001 0.00016 -0.00010 0.00006 2.59152 R16 2.63326 -0.00000 0.00007 -0.00005 0.00002 2.63328 R17 1.82464 0.00000 -0.00000 0.00001 0.00001 1.82465 R18 2.61739 0.00004 -0.00005 0.00007 0.00002 2.61741 R19 2.04631 0.00000 -0.00001 0.00000 -0.00000 2.04631 R20 2.04925 -0.00000 0.00001 -0.00002 -0.00001 2.04924 A1 1.89546 0.00002 -0.00009 0.00028 0.00019 1.89565 A2 1.98623 -0.00001 0.00017 -0.00006 0.00010 1.98633 A3 1.89648 -0.00001 0.00002 -0.00018 -0.00015 1.89633 A4 1.89969 0.00000 0.00014 0.00021 0.00035 1.90004 A5 1.87912 0.00000 -0.00005 0.00000 -0.00005 1.87907 A6 1.90403 -0.00001 -0.00020 -0.00025 -0.00045 1.90358 A7 2.11531 0.00008 0.00004 0.00003 0.00007 2.11538 A8 2.00944 -0.00005 0.00029 -0.00019 0.00009 2.00953 A9 2.15841 -0.00003 -0.00032 0.00017 -0.00016 2.15825 A10 2.26236 -0.00004 -0.00097 0.00060 -0.00041 2.26195 A11 2.01972 0.00003 0.00049 -0.00022 0.00023 2.01995 A12 2.00109 0.00001 0.00057 -0.00038 0.00015 2.00124 A13 2.16503 -0.00007 -0.00063 0.00032 -0.00030 2.16473 A14 2.04560 0.00004 0.00046 -0.00028 0.00018 2.04578 A15 2.07255 0.00003 0.00017 -0.00005 0.00012 2.07268 A16 2.09590 -0.00000 0.00004 -0.00004 -0.00000 2.09590 A17 2.09071 0.00003 0.00005 0.00010 0.00015 2.09086 A18 2.09658 -0.00003 -0.00009 -0.00006 -0.00015 2.09643 A19 2.10665 -0.00001 -0.00021 0.00010 -0.00010 2.10654 A20 2.08251 0.00001 0.00009 -0.00002 0.00006 2.08257 A21 2.09403 -0.00000 0.00012 -0.00008 0.00004 2.09407 A22 2.14525 0.00000 -0.00002 0.00000 -0.00002 2.14523 A23 2.08532 -0.00000 0.00020 -0.00010 0.00010 2.08542 A24 2.05261 -0.00000 -0.00017 0.00010 -0.00008 2.05253 A25 1.91771 -0.00000 -0.00008 0.00006 -0.00002 1.91769 A26 2.09269 -0.00001 -0.00007 0.00002 -0.00005 2.09264 A27 2.08752 0.00001 -0.00012 0.00007 -0.00005 2.08748 A28 2.10298 0.00000 0.00019 -0.00009 0.00010 2.10307 A29 2.11326 -0.00001 -0.00012 0.00006 -0.00006 2.11319 A30 2.08960 0.00000 -0.00016 0.00008 -0.00008 2.08952 A31 2.08033 0.00001 0.00028 -0.00013 0.00015 2.08047 D1 1.09757 0.00000 -0.01510 0.00014 -0.01496 1.08261 D2 -2.03777 -0.00003 -0.01532 -0.00057 -0.01589 -2.05367 D3 -3.06686 0.00002 -0.01487 0.00057 -0.01430 -3.08116 D4 0.08098 -0.00001 -0.01509 -0.00014 -0.01523 0.06574 D5 -0.94181 -0.00001 -0.01500 0.00008 -0.01492 -0.95673 D6 2.20603 -0.00004 -0.01522 -0.00063 -0.01586 2.19018 D7 3.13490 0.00002 0.00332 0.00038 0.00370 3.13859 D8 -0.01129 0.00002 -0.00176 0.00060 -0.00116 -0.01245 D9 -0.00028 -0.00001 0.00308 -0.00035 0.00274 0.00246 D10 3.13673 -0.00002 -0.00199 -0.00013 -0.00212 3.13460 D11 -0.03070 0.00001 -0.01544 0.00026 -0.01518 -0.04587 D12 3.11321 0.00001 -0.01389 0.00010 -0.01379 3.09943 D13 3.11545 0.00001 -0.01040 0.00004 -0.01036 3.10509 D14 -0.02383 0.00001 -0.00885 -0.00011 -0.00897 -0.03280 D15 -3.13989 -0.00000 0.00128 -0.00033 0.00095 -3.13894 D16 0.00274 -0.00000 0.00207 -0.00061 0.00146 0.00420 D17 -0.00065 -0.00000 -0.00029 -0.00017 -0.00046 -0.00111 D18 -3.14120 -0.00000 0.00050 -0.00045 0.00005 -3.14115 D19 3.13930 0.00000 -0.00148 0.00036 -0.00112 3.13818 D20 -0.00234 0.00000 -0.00183 0.00052 -0.00131 -0.00365 D21 -0.00011 0.00000 -0.00002 0.00021 0.00019 0.00009 D22 3.14145 0.00000 -0.00036 0.00037 0.00001 3.14145 D23 0.00081 0.00000 0.00047 -0.00004 0.00043 0.00124 D24 -3.14118 0.00000 0.00023 -0.00001 0.00021 -3.14097 D25 3.14136 0.00000 -0.00032 0.00024 -0.00008 3.14128 D26 -0.00063 0.00000 -0.00056 0.00027 -0.00030 -0.00093 D27 3.14132 0.00000 -0.00010 0.00014 0.00004 3.14136 D28 -0.00021 0.00000 -0.00033 0.00021 -0.00011 -0.00033 D29 0.00013 0.00000 0.00014 0.00011 0.00025 0.00039 D30 -3.14140 0.00000 -0.00008 0.00019 0.00010 -3.14130 D31 0.00085 -0.00001 -0.00094 -0.00002 -0.00096 -0.00011 D32 -3.14080 -0.00001 -0.00072 -0.00010 -0.00081 3.14157 D33 -0.00054 0.00000 0.00001 -0.00017 -0.00016 -0.00070 D34 -3.14151 -0.00000 0.00038 -0.00033 0.00005 -3.14147 D35 3.14111 -0.00000 -0.00020 -0.00010 -0.00030 3.14081 D36 0.00013 -0.00000 0.00016 -0.00026 -0.00010 0.00004 D37 0.00070 -0.00000 0.00015 -0.00004 0.00011 0.00082 D38 -3.14085 -0.00000 0.00050 -0.00020 0.00030 -3.14055 D39 -3.14152 -0.00000 -0.00021 0.00012 -0.00009 3.14158 D40 0.00012 0.00000 0.00014 -0.00004 0.00010 0.00021 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.042916 0.001800 NO RMS Displacement 0.009947 0.001200 NO Predicted change in Energy=-5.658365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176117 -0.103679 -0.092838 2 6 0 0.090690 0.257405 1.353034 3 8 0 1.132522 0.817554 1.687761 4 7 0 -0.895412 -0.089459 2.227963 5 6 0 -0.964094 0.095436 3.628358 6 6 0 0.060310 0.657400 4.393814 7 6 0 -0.093751 0.798062 5.770342 8 6 0 -1.262045 0.382388 6.400156 9 8 0 -1.461909 0.498976 7.751869 10 1 0 -0.686767 0.900033 8.164931 11 6 0 -2.287142 -0.179978 5.642077 12 6 0 -2.136145 -0.319601 4.272357 13 1 0 -2.941455 -0.757838 3.693242 14 1 0 -3.197623 -0.504160 6.130460 15 1 0 0.709414 1.236622 6.352678 16 1 0 0.969492 0.982973 3.915361 17 1 0 -1.702761 -0.538871 1.822491 18 1 0 0.586978 -0.811743 -0.421675 19 1 0 -1.159294 -0.541291 -0.262639 20 1 0 -0.076730 0.796301 -0.701239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513973 0.000000 3 O 2.394105 1.229319 0.000000 4 N 2.429754 1.363163 2.286265 0.000000 5 C 3.808917 2.513145 2.946722 1.414216 0.000000 6 C 4.556883 3.067126 2.915135 2.482360 1.396829 7 C 5.932689 4.454093 4.262815 3.738824 2.416460 8 C 6.601096 5.226753 5.303771 4.214765 2.802495 9 O 7.972194 6.588931 6.603482 5.583969 4.173010 10 H 8.334203 6.886171 6.728324 6.022476 4.615711 11 C 6.111587 4.923543 5.322197 3.687991 2.425154 12 C 4.789912 3.716742 4.319426 2.402484 1.400248 13 H 4.733858 3.962473 4.806361 2.603855 2.154586 14 H 6.929597 5.849511 6.343079 4.549904 3.407152 15 H 6.642684 5.132069 4.702775 4.620307 3.394828 16 H 4.308003 2.804330 2.239675 2.734098 2.146823 17 H 2.487673 2.017650 3.145930 1.009055 2.051616 18 H 1.091697 2.130486 2.720652 3.120858 4.430752 19 H 1.089483 2.193348 3.301960 2.544973 3.947579 20 H 1.090869 2.130370 2.677698 3.167813 4.474823 6 7 8 9 10 6 C 0.000000 7 C 1.392247 0.000000 8 C 2.418607 1.390813 0.000000 9 O 3.690364 2.426470 1.371374 0.000000 10 H 3.852054 2.469032 1.927001 0.965563 0.000000 11 C 2.787453 2.404990 1.393472 2.364997 3.176857 12 C 2.407010 2.768484 2.405071 3.637536 4.329011 13 H 3.391798 3.852867 3.383476 4.499010 5.275240 14 H 3.870309 3.385187 2.145965 2.578363 3.523526 15 H 2.143358 1.084677 2.149098 2.686355 2.312331 16 H 1.077741 2.146074 3.393326 4.567796 4.561679 17 H 3.339339 4.467867 4.690199 6.024339 6.582495 18 H 5.062084 6.433967 7.168138 8.527763 8.847734 19 H 4.960529 6.271053 6.727301 8.087402 8.562980 20 H 5.098788 6.471604 7.211526 8.571007 8.887738 11 12 13 14 15 11 C 0.000000 12 C 1.385073 0.000000 13 H 2.135416 1.084412 0.000000 14 H 1.082861 2.147869 2.463738 0.000000 15 H 3.389847 3.853151 4.937542 4.283065 0.000000 16 H 3.865187 3.386610 4.286638 4.948038 2.464243 17 H 3.880662 2.497547 2.254333 4.560089 5.430798 18 H 6.740087 5.448994 5.420819 7.572864 7.078322 19 H 6.022313 4.644305 4.344190 6.710281 7.100385 20 H 6.787982 5.497553 5.471148 7.622551 7.111235 16 17 18 19 20 16 H 0.000000 17 H 3.719819 0.000000 18 H 4.709268 3.217708 0.000000 19 H 4.930598 2.154792 1.774233 0.000000 20 H 4.737344 3.285708 1.761951 1.775800 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967508 0.469413 0.012759 2 6 0 -2.614703 -0.209939 -0.009880 3 8 0 -2.517706 -1.434967 -0.043352 4 7 0 -1.543227 0.632364 0.016122 5 6 0 -0.161028 0.333228 0.008833 6 6 0 0.358239 -0.963403 0.024306 7 6 0 1.736009 -1.163578 0.018729 8 6 0 2.610482 -0.082246 -0.000718 9 8 0 3.974205 -0.226782 -0.006675 10 1 0 4.205000 -1.164289 0.004573 11 6 0 2.098525 1.213692 -0.015124 12 6 0 0.728131 1.414757 -0.010828 13 1 0 0.342013 2.428024 -0.023151 14 1 0 2.777641 2.056993 -0.030393 15 1 0 2.125775 -2.175741 0.030313 16 1 0 -0.310880 -1.808144 0.039120 17 1 0 -1.760728 1.617492 0.036318 18 1 0 -4.493846 0.167579 0.920320 19 1 0 -3.913986 1.557141 -0.018180 20 1 0 -4.549269 0.116847 -0.840028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6317370 0.5439662 0.4745469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2178080491 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967508 0.469413 0.012759 2 C 2 1.9255 1.100 -2.614703 -0.209939 -0.009880 3 O 3 1.7500 1.100 -2.517706 -1.434967 -0.043352 4 N 4 1.8300 1.100 -1.543227 0.632364 0.016122 5 C 5 1.9255 1.100 -0.161028 0.333228 0.008833 6 C 6 1.9255 1.100 0.358239 -0.963403 0.024306 7 C 7 1.9255 1.100 1.736009 -1.163578 0.018729 8 C 8 1.9255 1.100 2.610482 -0.082246 -0.000718 9 O 9 1.7500 1.100 3.974205 -0.226782 -0.006675 10 H 10 1.4430 1.100 4.205000 -1.164289 0.004573 11 C 11 1.9255 1.100 2.098525 1.213692 -0.015124 12 C 12 1.9255 1.100 0.728131 1.414757 -0.010828 13 H 13 1.4430 1.100 0.342013 2.428024 -0.023151 14 H 14 1.4430 1.100 2.777641 2.056993 -0.030393 15 H 15 1.4430 1.100 2.125775 -2.175741 0.030313 16 H 16 1.4430 1.100 -0.310880 -1.808144 0.039120 17 H 17 1.4430 1.100 -1.760728 1.617492 0.036318 18 H 18 1.4430 1.100 -4.493846 0.167579 0.920320 19 H 19 1.4430 1.100 -3.913986 1.557141 -0.018180 20 H 20 1.4430 1.100 -4.549269 0.116847 -0.840028 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.41D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000406 0.000029 -0.000009 Ang= -0.05 deg. 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= 8517675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 668 7. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1464 907. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664718480 A.U. after 9 cycles NFock= 9 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004593 -0.000048799 -0.000019385 2 6 0.000128440 -0.000032683 0.000034091 3 8 -0.000039778 -0.000002500 -0.000015561 4 7 -0.000012552 0.000057721 -0.000023240 5 6 -0.000037339 -0.000038472 0.000043650 6 6 0.000002824 0.000028589 -0.000000570 7 6 0.000022572 0.000004880 -0.000040099 8 6 -0.000040734 -0.000017271 0.000051097 9 8 -0.000001010 0.000005403 -0.000027684 10 1 0.000000005 -0.000004773 0.000000901 11 6 0.000012180 0.000016636 0.000041127 12 6 0.000028001 0.000006850 -0.000066420 13 1 0.000001907 -0.000008825 0.000008116 14 1 -0.000002956 -0.000008949 -0.000006484 15 1 -0.000003406 -0.000001474 0.000006036 16 1 -0.000000434 -0.000006468 0.000019192 17 1 -0.000029360 -0.000005130 -0.000005936 18 1 -0.000002953 0.000024768 0.000004026 19 1 -0.000004810 0.000010052 0.000002126 20 1 -0.000016003 0.000020443 -0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128440 RMS 0.000029151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058924 RMS 0.000016450 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -5.42D-07 DEPred=-5.66D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.51D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00039 0.00657 0.00666 0.01916 0.02204 Eigenvalues --- 0.02236 0.02272 0.02276 0.02294 0.02306 Eigenvalues --- 0.02309 0.02319 0.02388 0.02431 0.04694 Eigenvalues --- 0.06871 0.07669 0.15710 0.15774 0.15997 Eigenvalues --- 0.16006 0.16027 0.16073 0.16114 0.16386 Eigenvalues --- 0.16851 0.21915 0.23043 0.23606 0.24184 Eigenvalues --- 0.25200 0.25396 0.26367 0.32591 0.34742 Eigenvalues --- 0.34827 0.34885 0.35668 0.35994 0.36013 Eigenvalues --- 0.36087 0.39835 0.43008 0.43893 0.47366 Eigenvalues --- 0.48034 0.48210 0.48782 0.50848 0.52783 Eigenvalues --- 0.53870 0.54901 0.62974 0.98982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.44901554D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26622 -0.03674 -0.36499 0.21603 -0.11975 RFO-DIIS coefs: 0.03923 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073265 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86099 0.00002 -0.00006 0.00011 0.00006 2.86105 R2 2.06301 -0.00002 -0.00004 -0.00002 -0.00006 2.06295 R3 2.05882 0.00000 0.00003 -0.00002 0.00001 2.05884 R4 2.06144 0.00002 0.00001 0.00003 0.00004 2.06149 R5 2.32308 -0.00004 -0.00005 -0.00004 -0.00009 2.32298 R6 2.57600 0.00003 0.00015 -0.00006 0.00009 2.57609 R7 2.67248 0.00003 0.00023 -0.00012 0.00011 2.67259 R8 1.90684 0.00003 0.00012 -0.00011 0.00001 1.90685 R9 2.63962 0.00002 -0.00014 0.00011 -0.00002 2.63960 R10 2.64609 -0.00003 -0.00010 0.00000 -0.00010 2.64598 R11 2.63097 -0.00001 -0.00003 -0.00001 -0.00004 2.63092 R12 2.03664 -0.00001 0.00011 -0.00009 0.00001 2.03665 R13 2.62826 0.00003 0.00007 -0.00001 0.00006 2.62832 R14 2.04974 0.00000 0.00001 -0.00001 -0.00001 2.04974 R15 2.59152 -0.00003 0.00002 -0.00006 -0.00004 2.59148 R16 2.63328 -0.00002 0.00001 -0.00004 -0.00003 2.63325 R17 1.82465 0.00000 -0.00001 0.00001 0.00000 1.82465 R18 2.61741 0.00004 0.00006 0.00001 0.00006 2.61747 R19 2.04631 0.00000 0.00000 -0.00000 -0.00000 2.04631 R20 2.04924 -0.00000 -0.00002 0.00000 -0.00002 2.04922 A1 1.89565 0.00000 0.00014 0.00002 0.00016 1.89581 A2 1.98633 -0.00001 -0.00023 0.00006 -0.00016 1.98616 A3 1.89633 -0.00001 -0.00001 -0.00006 -0.00007 1.89626 A4 1.90004 0.00001 0.00001 0.00010 0.00012 1.90016 A5 1.87907 0.00000 0.00016 -0.00007 0.00009 1.87916 A6 1.90358 -0.00001 -0.00006 -0.00007 -0.00012 1.90346 A7 2.11538 0.00003 0.00027 -0.00013 0.00014 2.11552 A8 2.00953 -0.00006 -0.00006 -0.00003 -0.00008 2.00945 A9 2.15825 0.00003 -0.00021 0.00016 -0.00005 2.15820 A10 2.26195 0.00005 -0.00097 0.00071 -0.00022 2.26174 A11 2.01995 -0.00002 0.00037 -0.00029 0.00013 2.02008 A12 2.00124 -0.00003 0.00046 -0.00042 0.00009 2.00134 A13 2.16473 0.00002 -0.00067 0.00050 -0.00017 2.16456 A14 2.04578 -0.00002 0.00050 -0.00039 0.00011 2.04589 A15 2.07268 0.00000 0.00016 -0.00010 0.00005 2.07273 A16 2.09590 -0.00000 0.00003 -0.00003 -0.00001 2.09589 A17 2.09086 0.00002 0.00015 -0.00002 0.00014 2.09100 A18 2.09643 -0.00001 -0.00018 0.00005 -0.00013 2.09630 A19 2.10654 0.00001 -0.00015 0.00013 -0.00002 2.10652 A20 2.08257 0.00000 0.00011 -0.00006 0.00005 2.08262 A21 2.09407 -0.00001 0.00004 -0.00007 -0.00003 2.09404 A22 2.14523 0.00000 -0.00005 -0.00000 -0.00005 2.14518 A23 2.08542 -0.00001 0.00012 -0.00012 -0.00000 2.08542 A24 2.05253 0.00001 -0.00007 0.00012 0.00005 2.05258 A25 1.91769 -0.00000 -0.00006 0.00011 0.00005 1.91774 A26 2.09264 0.00000 -0.00005 0.00005 -0.00000 2.09263 A27 2.08748 0.00001 -0.00003 0.00006 0.00003 2.08750 A28 2.10307 -0.00001 0.00008 -0.00010 -0.00002 2.10305 A29 2.11319 0.00000 -0.00010 0.00007 -0.00003 2.11317 A30 2.08952 0.00001 -0.00008 0.00008 0.00001 2.08953 A31 2.08047 -0.00001 0.00018 -0.00016 0.00002 2.08049 D1 1.08261 0.00000 -0.00154 -0.00016 -0.00170 1.08091 D2 -2.05367 -0.00002 -0.00182 -0.00027 -0.00209 -2.05576 D3 -3.08116 0.00002 -0.00157 0.00002 -0.00154 -3.08271 D4 0.06574 -0.00001 -0.00185 -0.00009 -0.00194 0.06381 D5 -0.95673 -0.00000 -0.00180 -0.00006 -0.00186 -0.95859 D6 2.19018 -0.00003 -0.00208 -0.00017 -0.00225 2.18793 D7 3.13859 0.00002 0.00040 -0.00006 0.00034 3.13893 D8 -0.01245 0.00002 0.00078 0.00002 0.00080 -0.01165 D9 0.00246 -0.00001 0.00011 -0.00018 -0.00007 0.00239 D10 3.13460 -0.00001 0.00049 -0.00010 0.00039 3.13500 D11 -0.04587 0.00002 0.00124 0.00024 0.00148 -0.04439 D12 3.09943 0.00001 0.00115 0.00019 0.00134 3.10077 D13 3.10509 0.00001 0.00086 0.00016 0.00102 3.10611 D14 -0.03280 0.00001 0.00077 0.00012 0.00088 -0.03191 D15 -3.13894 -0.00000 -0.00005 -0.00009 -0.00014 -3.13908 D16 0.00420 -0.00001 0.00009 -0.00024 -0.00015 0.00405 D17 -0.00111 -0.00000 0.00004 -0.00004 -0.00000 -0.00111 D18 -3.14115 -0.00000 0.00018 -0.00020 -0.00001 -3.14116 D19 3.13818 0.00000 0.00009 0.00004 0.00012 3.13830 D20 -0.00365 0.00001 -0.00016 0.00038 0.00022 -0.00343 D21 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D22 3.14145 0.00000 -0.00025 0.00033 0.00009 3.14154 D23 0.00124 -0.00000 0.00001 -0.00001 0.00000 0.00124 D24 -3.14097 -0.00000 -0.00002 0.00002 0.00000 -3.14096 D25 3.14128 0.00000 -0.00014 0.00015 0.00001 3.14129 D26 -0.00093 0.00000 -0.00016 0.00017 0.00002 -0.00092 D27 3.14136 0.00000 0.00002 0.00004 0.00007 3.14143 D28 -0.00033 0.00000 -0.00010 0.00011 0.00001 -0.00032 D29 0.00039 0.00000 0.00004 0.00002 0.00006 0.00045 D30 -3.14130 0.00000 -0.00008 0.00008 0.00001 -3.14129 D31 -0.00011 -0.00000 -0.00042 0.00011 -0.00031 -0.00043 D32 3.14157 -0.00000 -0.00031 0.00005 -0.00026 3.14131 D33 -0.00070 -0.00000 0.00014 -0.00016 -0.00002 -0.00071 D34 -3.14147 -0.00000 0.00016 -0.00024 -0.00008 -3.14155 D35 3.14081 -0.00000 0.00003 -0.00010 -0.00007 3.14074 D36 0.00004 -0.00000 0.00005 -0.00018 -0.00013 -0.00010 D37 0.00082 0.00000 -0.00009 0.00011 0.00002 0.00083 D38 -3.14055 -0.00000 0.00015 -0.00023 -0.00008 -3.14063 D39 3.14158 0.00000 -0.00012 0.00020 0.00008 -3.14153 D40 0.00021 -0.00000 0.00013 -0.00014 -0.00001 0.00020 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004077 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.155386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175913 -0.103530 -0.092793 2 6 0 0.091142 0.256524 1.353321 3 8 0 1.133430 0.815397 1.688582 4 7 0 -0.895705 -0.089400 2.227856 5 6 0 -0.964379 0.095370 3.628327 6 6 0 0.060035 0.657552 4.393588 7 6 0 -0.093866 0.798306 5.770103 8 6 0 -1.262051 0.382489 6.400097 9 8 0 -1.461747 0.499245 7.751798 10 1 0 -0.686526 0.900243 8.164776 11 6 0 -2.287129 -0.180099 5.642191 12 6 0 -2.136262 -0.319796 4.272431 13 1 0 -2.941518 -0.758270 3.693438 14 1 0 -3.197484 -0.504461 6.130688 15 1 0 0.709275 1.237034 6.352340 16 1 0 0.969165 0.983255 3.915111 17 1 0 -1.703324 -0.538142 1.822164 18 1 0 0.587397 -0.810859 -0.422601 19 1 0 -1.158988 -0.541426 -0.262498 20 1 0 -0.077388 0.797100 -0.700414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514002 0.000000 3 O 2.394181 1.229270 0.000000 4 N 2.429755 1.363210 2.286234 0.000000 5 C 3.808933 2.513115 2.946499 1.414276 0.000000 6 C 4.556592 3.066759 2.914472 2.482292 1.396816 7 C 5.932418 4.453730 4.262084 3.738781 2.416426 8 C 6.601025 5.226562 5.303217 4.214794 2.802455 9 O 7.972096 6.588693 6.602839 5.583981 4.172948 10 H 8.334010 6.885859 6.727594 6.022472 4.615667 11 C 6.111721 4.923537 5.321866 3.688085 2.425118 12 C 4.790085 3.716809 4.319239 2.402571 1.400194 13 H 4.734215 3.962698 4.806358 2.603971 2.154534 14 H 6.929816 5.849563 6.342803 4.550007 3.407105 15 H 6.642319 5.131635 4.701949 4.620255 3.394813 16 H 4.307621 2.803896 2.238882 2.734074 2.146899 17 H 2.487756 2.017775 3.145964 1.009060 2.051732 18 H 1.091664 2.130605 2.720286 3.121701 4.431623 19 H 1.089490 2.193267 3.301949 2.544701 3.947392 20 H 1.090892 2.130364 2.678380 3.167063 4.474056 6 7 8 9 10 6 C 0.000000 7 C 1.392225 0.000000 8 C 2.418605 1.390846 0.000000 9 O 3.690319 2.426448 1.371352 0.000000 10 H 3.852027 2.469027 1.927015 0.965565 0.000000 11 C 2.787444 2.405004 1.393454 2.364996 3.176870 12 C 2.406991 2.768493 2.405081 3.637554 4.329039 13 H 3.391766 3.852867 3.383481 4.499039 5.275273 14 H 3.870299 3.385213 2.145964 2.578411 3.523579 15 H 2.143367 1.084674 2.149105 2.686290 2.312275 16 H 1.077748 2.145981 3.393288 4.567687 4.561563 17 H 3.339362 4.467960 4.690390 6.024541 6.582671 18 H 5.062610 6.434525 7.168944 8.528550 8.848378 19 H 4.960111 6.270696 6.727140 8.087249 8.562743 20 H 5.097766 6.470538 7.210589 8.570009 8.886691 11 12 13 14 15 11 C 0.000000 12 C 1.385106 0.000000 13 H 2.135449 1.084402 0.000000 14 H 1.082860 2.147886 2.463763 0.000000 15 H 3.389840 3.853158 4.937538 4.283071 0.000000 16 H 3.865184 3.386635 4.286664 4.948034 2.464149 17 H 3.880932 2.497783 2.254606 4.560376 5.430873 18 H 6.741102 5.450026 5.421972 7.573956 7.078739 19 H 6.022342 4.644325 4.344406 6.710414 7.099958 20 H 6.787231 5.496872 5.470681 7.621878 7.110113 16 17 18 19 20 16 H 0.000000 17 H 3.719849 0.000000 18 H 4.709601 3.218811 0.000000 19 H 4.930122 2.154559 1.774285 0.000000 20 H 4.736349 3.284804 1.762002 1.775748 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967541 0.469137 0.012123 2 6 0 -2.614594 -0.210032 -0.009469 3 8 0 -2.517229 -1.435012 -0.041860 4 7 0 -1.543293 0.632596 0.015700 5 6 0 -0.161025 0.333493 0.008631 6 6 0 0.358056 -0.963205 0.023589 7 6 0 1.735779 -1.163557 0.018114 8 6 0 2.610399 -0.082291 -0.000721 9 8 0 3.974077 -0.227042 -0.006628 10 1 0 4.204768 -1.164578 0.004461 11 6 0 2.098599 1.213696 -0.014599 12 6 0 0.728193 1.414914 -0.010414 13 1 0 0.342173 2.428214 -0.022251 14 1 0 2.777791 2.056944 -0.029317 15 1 0 2.125460 -2.175754 0.029289 16 1 0 -0.311070 -1.807957 0.037938 17 1 0 -1.760922 1.617711 0.035399 18 1 0 -4.494963 0.166738 0.918827 19 1 0 -3.913956 1.556887 -0.018193 20 1 0 -4.548206 0.117132 -0.841672 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6316155 0.5440087 0.4745738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2255458834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967541 0.469137 0.012123 2 C 2 1.9255 1.100 -2.614594 -0.210032 -0.009469 3 O 3 1.7500 1.100 -2.517229 -1.435012 -0.041860 4 N 4 1.8300 1.100 -1.543293 0.632596 0.015700 5 C 5 1.9255 1.100 -0.161025 0.333493 0.008631 6 C 6 1.9255 1.100 0.358056 -0.963205 0.023589 7 C 7 1.9255 1.100 1.735779 -1.163557 0.018114 8 C 8 1.9255 1.100 2.610399 -0.082291 -0.000721 9 O 9 1.7500 1.100 3.974077 -0.227042 -0.006628 10 H 10 1.4430 1.100 4.204768 -1.164578 0.004461 11 C 11 1.9255 1.100 2.098599 1.213696 -0.014599 12 C 12 1.9255 1.100 0.728193 1.414914 -0.010414 13 H 13 1.4430 1.100 0.342173 2.428214 -0.022251 14 H 14 1.4430 1.100 2.777791 2.056944 -0.029317 15 H 15 1.4430 1.100 2.125460 -2.175754 0.029289 16 H 16 1.4430 1.100 -0.311070 -1.807957 0.037938 17 H 17 1.4430 1.100 -1.760922 1.617711 0.035399 18 H 18 1.4430 1.100 -4.494963 0.166738 0.918827 19 H 19 1.4430 1.100 -3.913956 1.556887 -0.018193 20 H 20 1.4430 1.100 -4.548206 0.117132 -0.841672 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.41D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000011 0.000004 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8517675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1112 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1434 958. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664718652 A.U. after 7 cycles NFock= 7 Conv=0.69D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023630 -0.000029471 -0.000001568 2 6 0.000034709 -0.000056187 0.000023154 3 8 0.000015764 0.000013516 -0.000032114 4 7 0.000011326 0.000062853 0.000011865 5 6 -0.000006006 -0.000036459 -0.000028895 6 6 0.000028322 0.000046391 0.000034499 7 6 -0.000008992 -0.000008394 -0.000021317 8 6 -0.000012680 -0.000001469 0.000037481 9 8 -0.000009648 -0.000000732 -0.000007619 10 1 -0.000001831 -0.000004801 -0.000004810 11 6 0.000007001 0.000010114 0.000021763 12 6 0.000012303 -0.000003130 -0.000038187 13 1 -0.000005081 -0.000009153 0.000006439 14 1 -0.000004035 -0.000006199 -0.000005187 15 1 -0.000000055 0.000000260 0.000004133 16 1 -0.000016961 -0.000015758 0.000012619 17 1 -0.000023770 0.000001210 -0.000004333 18 1 0.000006975 0.000019783 0.000002777 19 1 0.000004987 0.000005484 -0.000006086 20 1 -0.000008698 0.000012140 -0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062853 RMS 0.000020529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125299 RMS 0.000024253 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.72D-07 DEPred=-1.16D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.42D-03 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00033 0.00278 0.00675 0.01922 0.02201 Eigenvalues --- 0.02231 0.02264 0.02276 0.02292 0.02303 Eigenvalues --- 0.02308 0.02312 0.02388 0.02426 0.04560 Eigenvalues --- 0.06828 0.07774 0.15746 0.15950 0.15996 Eigenvalues --- 0.16005 0.16022 0.16104 0.16158 0.16415 Eigenvalues --- 0.17023 0.21951 0.23047 0.23648 0.24192 Eigenvalues --- 0.25174 0.26027 0.26324 0.32382 0.34767 Eigenvalues --- 0.34842 0.34877 0.35834 0.35993 0.36014 Eigenvalues --- 0.36207 0.42592 0.43570 0.45147 0.47316 Eigenvalues --- 0.47638 0.48353 0.48827 0.51378 0.52632 Eigenvalues --- 0.54062 0.56382 0.77120 1.03165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.49982800D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.88588 -0.08030 -0.02295 -0.01996 RFO-DIIS coefs: 0.00910 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244909 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86105 0.00001 0.00012 0.00001 0.00013 2.86118 R2 2.06295 -0.00001 -0.00015 0.00000 -0.00015 2.06280 R3 2.05884 -0.00000 0.00002 -0.00002 -0.00000 2.05883 R4 2.06149 0.00001 0.00012 0.00001 0.00013 2.06162 R5 2.32298 0.00001 -0.00019 0.00003 -0.00015 2.32283 R6 2.57609 0.00002 0.00020 -0.00006 0.00014 2.57623 R7 2.67259 0.00001 0.00027 -0.00011 0.00016 2.67275 R8 1.90685 0.00002 0.00003 -0.00004 -0.00000 1.90684 R9 2.63960 0.00004 -0.00006 0.00006 -0.00000 2.63960 R10 2.64598 -0.00000 -0.00021 0.00006 -0.00015 2.64583 R11 2.63092 0.00001 -0.00008 0.00002 -0.00006 2.63086 R12 2.03665 -0.00002 0.00003 -0.00004 -0.00000 2.03664 R13 2.62832 0.00001 0.00013 -0.00002 0.00011 2.62843 R14 2.04974 0.00000 -0.00001 0.00001 -0.00001 2.04973 R15 2.59148 -0.00001 -0.00007 -0.00002 -0.00009 2.59139 R16 2.63325 -0.00001 -0.00006 -0.00001 -0.00007 2.63317 R17 1.82465 -0.00000 0.00001 -0.00001 0.00000 1.82466 R18 2.61747 0.00002 0.00013 -0.00002 0.00011 2.61758 R19 2.04631 0.00000 -0.00000 0.00000 -0.00000 2.04631 R20 2.04922 0.00000 -0.00004 0.00002 -0.00002 2.04921 A1 1.89581 -0.00001 0.00035 -0.00009 0.00026 1.89607 A2 1.98616 0.00001 -0.00030 0.00017 -0.00013 1.98604 A3 1.89626 -0.00000 -0.00016 -0.00002 -0.00018 1.89608 A4 1.90016 0.00001 0.00029 0.00004 0.00033 1.90049 A5 1.87916 0.00000 0.00016 -0.00008 0.00009 1.87925 A6 1.90346 -0.00001 -0.00032 -0.00003 -0.00035 1.90311 A7 2.11552 -0.00001 0.00027 -0.00013 0.00014 2.11566 A8 2.00945 -0.00006 -0.00014 0.00000 -0.00014 2.00931 A9 2.15820 0.00007 -0.00012 0.00013 0.00001 2.15821 A10 2.26174 0.00013 -0.00047 0.00039 -0.00008 2.26166 A11 2.02008 -0.00006 0.00027 -0.00017 0.00011 2.02019 A12 2.00134 -0.00007 0.00020 -0.00022 -0.00003 2.00131 A13 2.16456 0.00009 -0.00036 0.00026 -0.00010 2.16446 A14 2.04589 -0.00007 0.00024 -0.00019 0.00005 2.04594 A15 2.07273 -0.00002 0.00012 -0.00007 0.00005 2.07278 A16 2.09589 -0.00000 -0.00001 -0.00001 -0.00003 2.09587 A17 2.09100 0.00000 0.00029 -0.00010 0.00019 2.09118 A18 2.09630 0.00000 -0.00028 0.00012 -0.00016 2.09614 A19 2.10652 0.00002 -0.00005 0.00007 0.00002 2.10654 A20 2.08262 -0.00001 0.00011 -0.00005 0.00005 2.08268 A21 2.09404 -0.00001 -0.00006 -0.00002 -0.00007 2.09397 A22 2.14518 0.00001 -0.00009 0.00004 -0.00006 2.14513 A23 2.08542 -0.00002 0.00001 -0.00005 -0.00003 2.08539 A24 2.05258 0.00000 0.00008 0.00001 0.00009 2.05267 A25 1.91774 -0.00001 0.00009 -0.00004 0.00005 1.91779 A26 2.09263 0.00001 -0.00002 0.00002 -0.00000 2.09263 A27 2.08750 0.00000 0.00004 0.00002 0.00007 2.08757 A28 2.10305 -0.00001 -0.00003 -0.00004 -0.00007 2.10299 A29 2.11317 0.00002 -0.00006 0.00005 -0.00001 2.11316 A30 2.08953 0.00000 0.00000 0.00005 0.00005 2.08958 A31 2.08049 -0.00002 0.00006 -0.00010 -0.00004 2.08045 D1 1.08091 -0.00000 -0.00605 -0.00082 -0.00687 1.07404 D2 -2.05576 -0.00002 -0.00698 -0.00087 -0.00784 -2.06361 D3 -3.08271 0.00001 -0.00562 -0.00072 -0.00634 -3.08905 D4 0.06381 -0.00001 -0.00655 -0.00076 -0.00732 0.05649 D5 -0.95859 0.00000 -0.00635 -0.00067 -0.00701 -0.96560 D6 2.18793 -0.00002 -0.00728 -0.00071 -0.00799 2.17994 D7 3.13893 0.00001 0.00135 0.00004 0.00139 3.14032 D8 -0.01165 0.00001 0.00134 0.00006 0.00140 -0.01025 D9 0.00239 -0.00001 0.00039 0.00000 0.00039 0.00278 D10 3.13500 -0.00001 0.00038 0.00002 0.00040 3.13539 D11 -0.04439 0.00002 0.00009 0.00016 0.00026 -0.04414 D12 3.10077 0.00001 0.00011 0.00010 0.00022 3.10099 D13 3.10611 0.00001 0.00010 0.00015 0.00025 3.10636 D14 -0.03191 0.00001 0.00012 0.00009 0.00021 -0.03170 D15 -3.13908 -0.00000 -0.00008 -0.00008 -0.00016 -3.13924 D16 0.00405 -0.00001 -0.00000 -0.00017 -0.00018 0.00387 D17 -0.00111 -0.00000 -0.00010 -0.00002 -0.00012 -0.00123 D18 -3.14116 -0.00000 -0.00003 -0.00012 -0.00014 -3.14131 D19 3.13830 0.00000 0.00001 0.00011 0.00012 3.13842 D20 -0.00343 0.00001 0.00017 0.00011 0.00028 -0.00315 D21 0.00008 0.00000 0.00003 0.00005 0.00008 0.00017 D22 3.14154 0.00000 0.00019 0.00005 0.00024 -3.14140 D23 0.00124 -0.00000 0.00008 -0.00005 0.00004 0.00128 D24 -3.14096 -0.00000 0.00005 -0.00002 0.00003 -3.14093 D25 3.14129 0.00000 0.00001 0.00005 0.00006 3.14135 D26 -0.00092 0.00000 -0.00002 0.00008 0.00005 -0.00086 D27 3.14143 0.00000 0.00013 0.00002 0.00015 3.14158 D28 -0.00032 0.00000 0.00001 0.00008 0.00008 -0.00024 D29 0.00045 0.00000 0.00016 -0.00000 0.00016 0.00061 D30 -3.14129 0.00000 0.00004 0.00005 0.00009 -3.14120 D31 -0.00043 -0.00000 -0.00078 0.00005 -0.00073 -0.00116 D32 3.14131 -0.00000 -0.00066 -0.00000 -0.00066 3.14065 D33 -0.00071 -0.00000 -0.00008 -0.00004 -0.00012 -0.00083 D34 -3.14155 -0.00000 -0.00016 -0.00005 -0.00021 3.14143 D35 3.14074 -0.00000 -0.00019 0.00001 -0.00018 3.14055 D36 -0.00010 -0.00000 -0.00028 0.00001 -0.00027 -0.00037 D37 0.00083 -0.00000 0.00006 -0.00002 0.00004 0.00087 D38 -3.14063 -0.00000 -0.00010 -0.00002 -0.00012 -3.14075 D39 -3.14153 0.00000 0.00014 -0.00002 0.00013 -3.14140 D40 0.00020 -0.00000 -0.00002 -0.00002 -0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012507 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-2.235173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175946 -0.103325 -0.092856 2 6 0 0.091976 0.255069 1.353583 3 8 0 1.134691 0.812797 1.689129 4 7 0 -0.895446 -0.090049 2.227899 5 6 0 -0.964303 0.094967 3.628413 6 6 0 0.060323 0.656751 4.393680 7 6 0 -0.093754 0.797990 5.770091 8 6 0 -1.262334 0.383010 6.400034 9 8 0 -1.462190 0.500467 7.751600 10 1 0 -0.686595 0.900650 8.164666 11 6 0 -2.287509 -0.179288 5.642113 12 6 0 -2.136453 -0.319425 4.272360 13 1 0 -2.941778 -0.757786 3.693396 14 1 0 -3.198095 -0.503195 6.130479 15 1 0 0.709495 1.236416 6.352401 16 1 0 0.969812 0.981796 3.915441 17 1 0 -1.703321 -0.538233 1.822105 18 1 0 0.590624 -0.805412 -0.426030 19 1 0 -1.157026 -0.546076 -0.261493 20 1 0 -0.084006 0.799407 -0.698509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514073 0.000000 3 O 2.394269 1.229189 0.000000 4 N 2.429766 1.363282 2.286233 0.000000 5 C 3.809026 2.513208 2.946503 1.414359 0.000000 6 C 4.556594 3.066682 2.914311 2.482299 1.396815 7 C 5.932392 4.453628 4.261871 3.738776 2.416378 8 C 6.601090 5.226585 5.303119 4.214867 2.802441 9 O 7.972107 6.588648 6.602643 5.584011 4.172888 10 H 8.333991 6.885768 6.727361 6.022483 4.615608 11 C 6.111820 4.923627 5.321820 3.688178 2.425093 12 C 4.790136 3.716880 4.319189 2.402609 1.400115 13 H 4.734327 3.962861 4.806393 2.604040 2.154488 14 H 6.929876 5.849638 6.342749 4.550056 3.407045 15 H 6.642308 5.131526 4.701739 4.620266 3.394792 16 H 4.307749 2.803898 2.238797 2.734197 2.147010 17 H 2.487790 2.017903 3.145994 1.009059 2.051789 18 H 1.091586 2.130796 2.718181 3.124658 4.434748 19 H 1.089488 2.193242 3.302034 2.544299 3.947081 20 H 1.090960 2.130341 2.680712 3.164401 4.471400 6 7 8 9 10 6 C 0.000000 7 C 1.392191 0.000000 8 C 2.418639 1.390905 0.000000 9 O 3.690271 2.426420 1.371302 0.000000 10 H 3.851975 2.469006 1.927006 0.965566 0.000000 11 C 2.787447 2.404998 1.393416 2.364985 3.176865 12 C 2.406961 2.768472 2.405098 3.637577 4.329055 13 H 3.391743 3.852836 3.383465 4.499045 5.275274 14 H 3.870302 3.385247 2.145971 2.578515 3.523682 15 H 2.143368 1.084671 2.149112 2.686186 2.312166 16 H 1.077746 2.145852 3.393262 4.567541 4.561379 17 H 3.339375 4.467974 4.690479 6.024612 6.582720 18 H 5.064459 6.436706 7.172235 8.531882 8.851102 19 H 4.959775 6.270332 6.726829 8.086905 8.562388 20 H 5.096231 6.468607 7.207715 8.566977 8.884213 11 12 13 14 15 11 C 0.000000 12 C 1.385164 0.000000 13 H 2.135468 1.084393 0.000000 14 H 1.082859 2.147897 2.463714 0.000000 15 H 3.389803 3.853133 4.937504 4.283078 0.000000 16 H 3.865184 3.386657 4.286722 4.948034 2.464015 17 H 3.881053 2.497844 2.254708 4.560445 5.430897 18 H 6.745223 5.454172 5.426767 7.578492 7.080277 19 H 6.022050 4.643971 4.344112 6.710075 7.099632 20 H 6.783565 5.493073 5.466309 7.617703 7.108864 16 17 18 19 20 16 H 0.000000 17 H 3.719971 0.000000 18 H 4.710230 3.222993 0.000000 19 H 4.929970 2.154038 1.774432 0.000000 20 H 4.736278 3.280999 1.762048 1.775579 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967594 0.469113 0.010882 2 6 0 -2.614595 -0.210165 -0.008920 3 8 0 -2.517093 -1.435064 -0.040905 4 7 0 -1.543343 0.632644 0.016150 5 6 0 -0.160981 0.333587 0.008962 6 6 0 0.358031 -0.963142 0.023594 7 6 0 1.735713 -1.163528 0.017835 8 6 0 2.610418 -0.082253 -0.000916 9 8 0 3.974030 -0.227140 -0.007265 10 1 0 4.204681 -1.164683 0.004125 11 6 0 2.098647 1.213709 -0.014324 12 6 0 0.728187 1.414951 -0.009900 13 1 0 0.342224 2.428268 -0.021254 14 1 0 2.777792 2.056999 -0.028779 15 1 0 2.125421 -2.175714 0.028729 16 1 0 -0.310982 -1.807980 0.037932 17 1 0 -1.760991 1.617754 0.035863 18 1 0 -4.499121 0.161629 0.913374 19 1 0 -3.913610 1.556994 -0.013310 20 1 0 -4.544467 0.122221 -0.847650 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6315298 0.5440151 0.4745756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2256322177 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967594 0.469113 0.010882 2 C 2 1.9255 1.100 -2.614595 -0.210165 -0.008920 3 O 3 1.7500 1.100 -2.517093 -1.435064 -0.040905 4 N 4 1.8300 1.100 -1.543343 0.632644 0.016150 5 C 5 1.9255 1.100 -0.160981 0.333587 0.008962 6 C 6 1.9255 1.100 0.358031 -0.963142 0.023594 7 C 7 1.9255 1.100 1.735713 -1.163528 0.017835 8 C 8 1.9255 1.100 2.610418 -0.082253 -0.000916 9 O 9 1.7500 1.100 3.974030 -0.227140 -0.007265 10 H 10 1.4430 1.100 4.204681 -1.164683 0.004125 11 C 11 1.9255 1.100 2.098647 1.213709 -0.014324 12 C 12 1.9255 1.100 0.728187 1.414951 -0.009900 13 H 13 1.4430 1.100 0.342224 2.428268 -0.021254 14 H 14 1.4430 1.100 2.777792 2.056999 -0.028779 15 H 15 1.4430 1.100 2.125421 -2.175714 0.028729 16 H 16 1.4430 1.100 -0.310982 -1.807980 0.037932 17 H 17 1.4430 1.100 -1.760991 1.617754 0.035863 18 H 18 1.4430 1.100 -4.499121 0.161629 0.913374 19 H 19 1.4430 1.100 -3.913610 1.556994 -0.013310 20 H 20 1.4430 1.100 -4.544467 0.122221 -0.847650 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.41D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000108 0.000014 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8507568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1600 82. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 995 541. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664718973 A.U. after 7 cycles NFock= 7 Conv=0.67D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040341 0.000013585 0.000025911 2 6 -0.000114063 -0.000084254 -0.000002637 3 8 0.000097006 0.000036253 -0.000023660 4 7 0.000049270 0.000062528 0.000055181 5 6 0.000040808 -0.000033263 -0.000118821 6 6 0.000040846 0.000057174 0.000059588 7 6 -0.000046090 -0.000020987 0.000011654 8 6 0.000036344 0.000021052 0.000001262 9 8 -0.000019821 -0.000010702 0.000026077 10 1 -0.000003696 -0.000002207 -0.000009422 11 6 -0.000006627 -0.000004489 -0.000017099 12 6 -0.000015645 -0.000017082 0.000019079 13 1 -0.000010248 -0.000005334 0.000000553 14 1 -0.000004437 -0.000000359 -0.000001290 15 1 0.000004687 0.000002828 0.000001197 16 1 -0.000026482 -0.000020416 -0.000004408 17 1 -0.000022201 0.000007500 -0.000009311 18 1 0.000020372 0.000007057 0.000001073 19 1 0.000015727 -0.000007345 -0.000013001 20 1 0.000004591 -0.000001537 -0.000001923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118821 RMS 0.000036191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142138 RMS 0.000029917 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -3.21D-07 DEPred=-2.24D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.79D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00028 0.00148 0.00679 0.01932 0.02221 Eigenvalues --- 0.02236 0.02260 0.02277 0.02297 0.02304 Eigenvalues --- 0.02309 0.02311 0.02390 0.02431 0.04718 Eigenvalues --- 0.06941 0.07904 0.15733 0.15924 0.15998 Eigenvalues --- 0.16003 0.16008 0.16118 0.16267 0.16493 Eigenvalues --- 0.17408 0.21945 0.22972 0.23585 0.24088 Eigenvalues --- 0.25200 0.26021 0.27428 0.32181 0.34779 Eigenvalues --- 0.34840 0.34880 0.35747 0.35994 0.36014 Eigenvalues --- 0.36218 0.41529 0.43786 0.45848 0.47407 Eigenvalues --- 0.47638 0.48651 0.48831 0.50862 0.52517 Eigenvalues --- 0.54096 0.57796 0.63466 1.08500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.49819190D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91686 0.31506 -1.23192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00280909 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 -0.00001 0.00019 -0.00004 0.00015 2.86133 R2 2.06280 0.00001 -0.00021 0.00005 -0.00016 2.06263 R3 2.05883 -0.00001 0.00001 -0.00003 -0.00002 2.05882 R4 2.06162 -0.00000 0.00017 -0.00002 0.00015 2.06177 R5 2.32283 0.00009 -0.00025 0.00010 -0.00015 2.32268 R6 2.57623 -0.00002 0.00024 -0.00013 0.00011 2.57634 R7 2.67275 -0.00003 0.00028 -0.00019 0.00009 2.67284 R8 1.90684 0.00002 0.00001 -0.00004 -0.00003 1.90681 R9 2.63960 0.00005 -0.00003 0.00007 0.00004 2.63964 R10 2.64583 0.00004 -0.00026 0.00012 -0.00014 2.64570 R11 2.63086 0.00002 -0.00011 0.00004 -0.00007 2.63079 R12 2.03664 -0.00003 0.00001 -0.00004 -0.00003 2.03662 R13 2.62843 -0.00001 0.00018 -0.00007 0.00011 2.62854 R14 2.04973 0.00001 -0.00001 0.00001 -0.00000 2.04973 R15 2.59139 0.00002 -0.00014 0.00003 -0.00011 2.59127 R16 2.63317 0.00000 -0.00011 0.00002 -0.00009 2.63309 R17 1.82466 -0.00001 0.00001 -0.00001 0.00000 1.82466 R18 2.61758 -0.00001 0.00018 -0.00006 0.00011 2.61770 R19 2.04631 0.00000 -0.00000 0.00000 0.00000 2.04631 R20 2.04921 0.00001 -0.00004 0.00003 -0.00001 2.04920 A1 1.89607 -0.00002 0.00043 -0.00022 0.00021 1.89628 A2 1.98604 0.00003 -0.00032 0.00027 -0.00005 1.98599 A3 1.89608 0.00000 -0.00025 0.00005 -0.00020 1.89587 A4 1.90049 -0.00000 0.00045 -0.00005 0.00040 1.90089 A5 1.87925 -0.00000 0.00019 -0.00014 0.00005 1.87930 A6 1.90311 -0.00000 -0.00047 0.00007 -0.00041 1.90270 A7 2.11566 -0.00005 0.00029 -0.00021 0.00008 2.11574 A8 2.00931 -0.00002 -0.00023 0.00009 -0.00015 2.00916 A9 2.15821 0.00007 -0.00006 0.00013 0.00007 2.15828 A10 2.26166 0.00014 -0.00034 0.00045 0.00011 2.26176 A11 2.02019 -0.00007 0.00025 -0.00022 0.00004 2.02022 A12 2.00131 -0.00007 0.00009 -0.00023 -0.00014 2.00117 A13 2.16446 0.00011 -0.00030 0.00032 0.00003 2.16449 A14 2.04594 -0.00008 0.00018 -0.00022 -0.00004 2.04589 A15 2.07278 -0.00004 0.00012 -0.00010 0.00002 2.07280 A16 2.09587 -0.00000 -0.00003 -0.00000 -0.00003 2.09583 A17 2.09118 -0.00002 0.00034 -0.00020 0.00014 2.09132 A18 2.09614 0.00002 -0.00031 0.00020 -0.00010 2.09603 A19 2.10654 0.00002 -0.00001 0.00006 0.00006 2.10660 A20 2.08268 -0.00001 0.00011 -0.00008 0.00004 2.08271 A21 2.09397 -0.00000 -0.00011 0.00001 -0.00009 2.09387 A22 2.14513 0.00002 -0.00011 0.00006 -0.00005 2.14508 A23 2.08539 -0.00001 -0.00003 -0.00004 -0.00007 2.08532 A24 2.05267 -0.00001 0.00014 -0.00002 0.00012 2.05279 A25 1.91779 -0.00001 0.00011 -0.00005 0.00006 1.91785 A26 2.09263 0.00001 -0.00001 0.00002 0.00002 2.09265 A27 2.08757 -0.00000 0.00009 -0.00001 0.00009 2.08766 A28 2.10299 -0.00001 -0.00009 -0.00002 -0.00010 2.10288 A29 2.11316 0.00002 -0.00004 0.00005 0.00001 2.11317 A30 2.08958 -0.00000 0.00006 0.00003 0.00009 2.08967 A31 2.08045 -0.00002 -0.00002 -0.00008 -0.00010 2.08035 D1 1.07404 -0.00001 -0.00839 -0.00023 -0.00862 1.06542 D2 -2.06361 -0.00001 -0.00977 -0.00002 -0.00979 -2.07340 D3 -3.08905 -0.00001 -0.00772 -0.00027 -0.00799 -3.09704 D4 0.05649 -0.00001 -0.00910 -0.00006 -0.00916 0.04733 D5 -0.96560 0.00000 -0.00872 0.00003 -0.00869 -0.97429 D6 2.17994 0.00000 -0.01010 0.00024 -0.00986 2.17008 D7 3.14032 -0.00000 0.00169 -0.00026 0.00143 -3.14144 D8 -0.01025 -0.00000 0.00227 -0.00044 0.00183 -0.00842 D9 0.00278 -0.00000 0.00027 -0.00005 0.00023 0.00301 D10 3.13539 -0.00000 0.00085 -0.00022 0.00063 3.13602 D11 -0.04414 0.00001 0.00206 0.00004 0.00210 -0.04204 D12 3.10099 0.00001 0.00185 -0.00002 0.00183 3.10282 D13 3.10636 0.00001 0.00149 0.00021 0.00170 3.10806 D14 -0.03170 0.00001 0.00128 0.00015 0.00144 -0.03026 D15 -3.13924 -0.00000 -0.00032 -0.00002 -0.00034 -3.13958 D16 0.00387 -0.00001 -0.00035 -0.00011 -0.00047 0.00340 D17 -0.00123 0.00000 -0.00011 0.00003 -0.00008 -0.00131 D18 -3.14131 -0.00000 -0.00015 -0.00006 -0.00020 -3.14151 D19 3.13842 0.00000 0.00026 0.00006 0.00032 3.13874 D20 -0.00315 0.00000 0.00052 0.00000 0.00053 -0.00262 D21 0.00017 -0.00000 0.00007 0.00001 0.00007 0.00024 D22 -3.14140 -0.00000 0.00033 -0.00005 0.00028 -3.14112 D23 0.00128 -0.00000 0.00004 -0.00005 -0.00001 0.00127 D24 -3.14093 -0.00000 0.00003 -0.00003 0.00000 -3.14093 D25 3.14135 0.00000 0.00007 0.00004 0.00011 3.14146 D26 -0.00086 0.00000 0.00007 0.00006 0.00013 -0.00074 D27 3.14158 -0.00000 0.00022 -0.00004 0.00018 -3.14143 D28 -0.00024 0.00000 0.00008 0.00003 0.00011 -0.00013 D29 0.00061 -0.00000 0.00022 -0.00006 0.00017 0.00077 D30 -3.14120 0.00000 0.00009 0.00000 0.00009 -3.14111 D31 -0.00116 0.00000 -0.00106 0.00022 -0.00084 -0.00200 D32 3.14065 0.00000 -0.00092 0.00015 -0.00077 3.13988 D33 -0.00083 0.00000 -0.00013 0.00001 -0.00012 -0.00095 D34 3.14143 0.00000 -0.00029 0.00005 -0.00024 3.14119 D35 3.14055 0.00000 -0.00026 0.00007 -0.00018 3.14037 D36 -0.00037 0.00000 -0.00042 0.00011 -0.00031 -0.00068 D37 0.00087 -0.00000 0.00005 -0.00003 0.00002 0.00089 D38 -3.14075 0.00000 -0.00021 0.00003 -0.00018 -3.14093 D39 -3.14140 -0.00000 0.00022 -0.00007 0.00015 -3.14125 D40 0.00017 0.00000 -0.00004 -0.00001 -0.00006 0.00011 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013987 0.001800 NO RMS Displacement 0.002809 0.001200 NO Predicted change in Energy=-2.595384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176175 -0.103225 -0.092978 2 6 0 0.093260 0.252818 1.353844 3 8 0 1.137188 0.807964 1.689608 4 7 0 -0.895169 -0.090197 2.227938 5 6 0 -0.964081 0.094797 3.628501 6 6 0 0.060571 0.656436 4.393879 7 6 0 -0.093798 0.797998 5.770188 8 6 0 -1.262689 0.383522 6.400021 9 8 0 -1.462787 0.501560 7.751441 10 1 0 -0.686903 0.901016 8.164669 11 6 0 -2.287760 -0.178703 5.641988 12 6 0 -2.136409 -0.319166 4.272239 13 1 0 -2.941678 -0.757648 3.693299 14 1 0 -3.198521 -0.502459 6.130128 15 1 0 0.709417 1.236295 6.352638 16 1 0 0.970351 0.981030 3.915922 17 1 0 -1.703788 -0.536877 1.822007 18 1 0 0.593712 -0.799562 -0.430259 19 1 0 -1.155172 -0.551004 -0.260382 20 1 0 -0.091408 0.801939 -0.696188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514152 0.000000 3 O 2.394327 1.229109 0.000000 4 N 2.429769 1.363339 2.286257 0.000000 5 C 3.809122 2.513365 2.946735 1.414407 0.000000 6 C 4.556865 3.066886 2.914644 2.482378 1.396838 7 C 5.932597 4.453796 4.262225 3.738799 2.416342 8 C 6.601248 5.226814 5.303542 4.214944 2.802473 9 O 7.972205 6.588809 6.602998 5.584036 4.172865 10 H 8.334152 6.885939 6.727733 6.022512 4.615587 11 C 6.111818 4.923783 5.322132 3.688208 2.425089 12 C 4.790018 3.716937 4.319357 2.402555 1.400042 13 H 4.734150 3.962946 4.806565 2.604029 2.154472 14 H 6.929720 5.849714 6.343012 4.549997 3.406989 15 H 6.642632 5.131746 4.702160 4.620328 3.394781 16 H 4.308295 2.804250 2.239254 2.734407 2.147102 17 H 2.487735 2.017963 3.145993 1.009042 2.051730 18 H 1.091499 2.130958 2.715390 3.128255 4.438483 19 H 1.089480 2.193272 3.302146 2.543950 3.946769 20 H 1.091041 2.130321 2.683562 3.161084 4.468169 6 7 8 9 10 6 C 0.000000 7 C 1.392155 0.000000 8 C 2.418699 1.390966 0.000000 9 O 3.690235 2.426391 1.371244 0.000000 10 H 3.851934 2.468993 1.926995 0.965566 0.000000 11 C 2.787453 2.404963 1.393370 2.364980 3.176862 12 C 2.406931 2.768423 2.405122 3.637610 4.329078 13 H 3.391747 3.852781 3.383432 4.499027 5.275256 14 H 3.870308 3.385270 2.145985 2.578659 3.523822 15 H 2.143356 1.084669 2.149109 2.686067 2.312051 16 H 1.077731 2.145744 3.393263 4.567414 4.561223 17 H 3.339384 4.467895 4.690407 6.024502 6.582625 18 H 5.067197 6.439753 7.176256 8.535944 8.854645 19 H 4.959646 6.270095 6.726505 8.086522 8.562075 20 H 5.094413 6.466377 7.204384 8.563489 8.881397 11 12 13 14 15 11 C 0.000000 12 C 1.385225 0.000000 13 H 2.135456 1.084388 0.000000 14 H 1.082860 2.147890 2.463580 0.000000 15 H 3.389736 3.853082 4.937447 4.283078 0.000000 16 H 3.865174 3.386654 4.286785 4.948024 2.463907 17 H 3.880923 2.497638 2.254517 4.560189 5.430867 18 H 6.749854 5.458739 5.431802 7.583402 7.082782 19 H 6.021572 4.643407 4.343489 6.709415 7.099519 20 H 6.779240 5.488549 5.461130 7.612765 7.107456 16 17 18 19 20 16 H 0.000000 17 H 3.720153 0.000000 18 H 4.711863 3.228035 0.000000 19 H 4.930161 2.153491 1.774609 0.000000 20 H 4.736133 3.276202 1.762077 1.775380 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967624 0.469389 0.009144 2 6 0 -2.614702 -0.210293 -0.008016 3 8 0 -2.517379 -1.435168 -0.038313 4 7 0 -1.543346 0.632508 0.015952 5 6 0 -0.160926 0.333486 0.009000 6 6 0 0.358158 -0.963248 0.022712 7 6 0 1.735822 -1.163508 0.016858 8 6 0 2.610536 -0.082148 -0.001093 9 8 0 3.974085 -0.227054 -0.007705 10 1 0 4.204780 -1.164587 0.003647 11 6 0 2.098657 1.213734 -0.013459 12 6 0 0.728120 1.414870 -0.008947 13 1 0 0.342181 2.428201 -0.019316 14 1 0 2.777648 2.057162 -0.027064 15 1 0 2.125651 -2.175653 0.027027 16 1 0 -0.310685 -1.808210 0.036529 17 1 0 -1.760888 1.617640 0.034870 18 1 0 -4.504065 0.156465 0.906740 19 1 0 -3.913100 1.557362 -0.008401 20 1 0 -4.540003 0.128141 -0.854743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6315377 0.5439878 0.4745498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2195682011 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967624 0.469389 0.009144 2 C 2 1.9255 1.100 -2.614702 -0.210293 -0.008016 3 O 3 1.7500 1.100 -2.517379 -1.435168 -0.038313 4 N 4 1.8300 1.100 -1.543346 0.632508 0.015952 5 C 5 1.9255 1.100 -0.160926 0.333486 0.009000 6 C 6 1.9255 1.100 0.358158 -0.963248 0.022712 7 C 7 1.9255 1.100 1.735822 -1.163508 0.016858 8 C 8 1.9255 1.100 2.610536 -0.082148 -0.001093 9 O 9 1.7500 1.100 3.974085 -0.227054 -0.007705 10 H 10 1.4430 1.100 4.204780 -1.164587 0.003647 11 C 11 1.9255 1.100 2.098657 1.213734 -0.013459 12 C 12 1.9255 1.100 0.728120 1.414870 -0.008947 13 H 13 1.4430 1.100 0.342181 2.428201 -0.019316 14 H 14 1.4430 1.100 2.777648 2.057162 -0.027064 15 H 15 1.4430 1.100 2.125651 -2.175653 0.027027 16 H 16 1.4430 1.100 -0.310685 -1.808210 0.036529 17 H 17 1.4430 1.100 -1.760888 1.617640 0.034870 18 H 18 1.4430 1.100 -4.504065 0.156465 0.906740 19 H 19 1.4430 1.100 -3.913100 1.557362 -0.008401 20 H 20 1.4430 1.100 -4.540003 0.128141 -0.854743 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000118 0.000016 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8517675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1600 80. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 747 2. Error on total polarization charges = 0.01561 SCF Done: E(RB3LYP) = -515.664719306 A.U. after 8 cycles NFock= 8 Conv=0.30D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046674 0.000058524 0.000052789 2 6 -0.000256154 -0.000097526 -0.000040841 3 8 0.000175543 0.000056802 0.000007462 4 7 0.000088933 0.000052803 0.000086602 5 6 0.000084305 -0.000016631 -0.000176127 6 6 0.000031401 0.000049338 0.000060590 7 6 -0.000071700 -0.000028297 0.000048735 8 6 0.000090095 0.000044721 -0.000045262 9 8 -0.000031349 -0.000022524 0.000062571 10 1 -0.000004865 0.000001480 -0.000014420 11 6 -0.000026591 -0.000022409 -0.000058808 12 6 -0.000044219 -0.000033273 0.000087293 13 1 -0.000011901 0.000001570 -0.000008608 14 1 -0.000004165 0.000006757 0.000004639 15 1 0.000009005 0.000005120 -0.000002266 16 1 -0.000023103 -0.000017220 -0.000024899 17 1 -0.000030103 0.000006434 -0.000022505 18 1 0.000030564 -0.000007672 -0.000002343 19 1 0.000023812 -0.000022627 -0.000017077 20 1 0.000017169 -0.000015373 0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256154 RMS 0.000062004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175204 RMS 0.000033540 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -3.33D-07 DEPred=-2.60D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.26D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00024 0.00096 0.00684 0.01959 0.02223 Eigenvalues --- 0.02257 0.02262 0.02278 0.02300 0.02308 Eigenvalues --- 0.02311 0.02326 0.02392 0.02441 0.04940 Eigenvalues --- 0.07129 0.08039 0.15751 0.15880 0.15998 Eigenvalues --- 0.16005 0.16007 0.16125 0.16304 0.16516 Eigenvalues --- 0.17735 0.21935 0.22968 0.23566 0.24053 Eigenvalues --- 0.25315 0.25984 0.28201 0.32586 0.34812 Eigenvalues --- 0.34830 0.34907 0.35555 0.35995 0.36014 Eigenvalues --- 0.36197 0.39651 0.43855 0.44823 0.47499 Eigenvalues --- 0.48112 0.48770 0.50068 0.50090 0.52458 Eigenvalues --- 0.54097 0.57304 0.61481 1.14408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.81826857D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86627 -0.86627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00283866 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 -0.00004 0.00013 -0.00004 0.00009 2.86142 R2 2.06263 0.00003 -0.00014 0.00004 -0.00010 2.06253 R3 2.05882 -0.00001 -0.00001 -0.00001 -0.00002 2.05880 R4 2.06177 -0.00001 0.00013 -0.00002 0.00011 2.06188 R5 2.32268 0.00018 -0.00013 0.00007 -0.00006 2.32262 R6 2.57634 -0.00006 0.00009 -0.00008 0.00001 2.57635 R7 2.67284 -0.00007 0.00008 -0.00011 -0.00003 2.67281 R8 1.90681 0.00003 -0.00003 -0.00000 -0.00003 1.90679 R9 2.63964 0.00004 0.00004 0.00004 0.00007 2.63972 R10 2.64570 0.00008 -0.00012 0.00006 -0.00006 2.64564 R11 2.63079 0.00004 -0.00006 0.00001 -0.00005 2.63075 R12 2.03662 -0.00001 -0.00002 -0.00001 -0.00004 2.03658 R13 2.62854 -0.00004 0.00010 -0.00004 0.00006 2.62860 R14 2.04973 0.00001 -0.00000 0.00001 0.00000 2.04973 R15 2.59127 0.00005 -0.00010 0.00003 -0.00007 2.59120 R16 2.63309 0.00003 -0.00007 0.00002 -0.00005 2.63303 R17 1.82466 -0.00001 0.00000 0.00000 0.00000 1.82466 R18 2.61770 -0.00004 0.00010 -0.00003 0.00007 2.61776 R19 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R20 2.04920 0.00001 -0.00001 0.00001 0.00000 2.04920 A1 1.89628 -0.00003 0.00018 -0.00011 0.00007 1.89635 A2 1.98599 0.00004 -0.00004 0.00007 0.00002 1.98601 A3 1.89587 0.00001 -0.00018 0.00007 -0.00011 1.89577 A4 1.90089 -0.00001 0.00035 -0.00006 0.00029 1.90118 A5 1.87930 -0.00001 0.00005 -0.00005 -0.00000 1.87930 A6 1.90270 0.00000 -0.00035 0.00008 -0.00027 1.90243 A7 2.11574 -0.00007 0.00007 -0.00009 -0.00002 2.11572 A8 2.00916 0.00002 -0.00013 0.00005 -0.00008 2.00909 A9 2.15828 0.00004 0.00006 0.00003 0.00009 2.15837 A10 2.26176 0.00010 0.00009 0.00013 0.00022 2.26198 A11 2.02022 -0.00005 0.00003 -0.00009 -0.00006 2.02017 A12 2.00117 -0.00004 -0.00012 -0.00003 -0.00015 2.00102 A13 2.16449 0.00009 0.00002 0.00010 0.00012 2.16460 A14 2.04589 -0.00005 -0.00004 -0.00004 -0.00008 2.04581 A15 2.07280 -0.00004 0.00002 -0.00005 -0.00004 2.07277 A16 2.09583 0.00000 -0.00003 0.00002 -0.00001 2.09582 A17 2.09132 -0.00004 0.00012 -0.00013 -0.00001 2.09131 A18 2.09603 0.00004 -0.00009 0.00011 0.00002 2.09605 A19 2.10660 0.00001 0.00005 0.00001 0.00006 2.10666 A20 2.08271 -0.00001 0.00003 -0.00003 0.00000 2.08272 A21 2.09387 0.00000 -0.00008 0.00001 -0.00007 2.09381 A22 2.14508 0.00003 -0.00004 0.00003 -0.00002 2.14506 A23 2.08532 0.00000 -0.00006 -0.00001 -0.00007 2.08525 A24 2.05279 -0.00003 0.00010 -0.00001 0.00009 2.05287 A25 1.91785 -0.00002 0.00005 -0.00002 0.00004 1.91789 A26 2.09265 0.00001 0.00001 0.00001 0.00003 2.09267 A27 2.08766 -0.00001 0.00008 -0.00001 0.00007 2.08772 A28 2.10288 0.00000 -0.00009 -0.00000 -0.00009 2.10279 A29 2.11317 0.00001 0.00001 0.00002 0.00003 2.11320 A30 2.08967 -0.00001 0.00008 0.00001 0.00008 2.08975 A31 2.08035 -0.00001 -0.00009 -0.00003 -0.00011 2.08024 D1 1.06542 -0.00002 -0.00747 0.00053 -0.00694 1.05848 D2 -2.07340 -0.00000 -0.00848 0.00064 -0.00784 -2.08124 D3 -3.09704 -0.00003 -0.00692 0.00042 -0.00650 -3.10354 D4 0.04733 -0.00001 -0.00793 0.00053 -0.00740 0.03993 D5 -0.97429 0.00000 -0.00753 0.00061 -0.00691 -0.98120 D6 2.17008 0.00002 -0.00854 0.00072 -0.00782 2.16226 D7 -3.14144 -0.00002 0.00124 -0.00079 0.00045 -3.14099 D8 -0.00842 -0.00002 0.00158 0.00048 0.00206 -0.00636 D9 0.00301 0.00000 0.00020 -0.00067 -0.00048 0.00253 D10 3.13602 0.00000 0.00054 0.00059 0.00113 3.13715 D11 -0.04204 0.00001 0.00181 0.00521 0.00703 -0.03501 D12 3.10282 0.00001 0.00159 0.00476 0.00635 3.10918 D13 3.10806 0.00001 0.00147 0.00396 0.00543 3.11348 D14 -0.03026 0.00001 0.00125 0.00351 0.00475 -0.02551 D15 -3.13958 0.00000 -0.00030 -0.00029 -0.00059 -3.14018 D16 0.00340 -0.00000 -0.00040 -0.00048 -0.00088 0.00252 D17 -0.00131 0.00000 -0.00007 0.00016 0.00009 -0.00122 D18 -3.14151 -0.00000 -0.00018 -0.00002 -0.00020 3.14148 D19 3.13874 0.00000 0.00028 0.00037 0.00065 3.13939 D20 -0.00262 -0.00000 0.00046 0.00035 0.00081 -0.00181 D21 0.00024 -0.00000 0.00006 -0.00005 0.00001 0.00025 D22 -3.14112 -0.00001 0.00024 -0.00007 0.00017 -3.14095 D23 0.00127 -0.00000 -0.00001 -0.00014 -0.00015 0.00112 D24 -3.14093 -0.00000 0.00000 -0.00008 -0.00007 -3.14100 D25 3.14146 0.00000 0.00010 0.00004 0.00013 -3.14159 D26 -0.00074 0.00000 0.00011 0.00010 0.00022 -0.00052 D27 -3.14143 -0.00000 0.00016 -0.00004 0.00012 -3.14131 D28 -0.00013 -0.00000 0.00010 0.00001 0.00011 -0.00002 D29 0.00077 -0.00000 0.00014 -0.00011 0.00004 0.00081 D30 -3.14111 -0.00000 0.00008 -0.00006 0.00003 -3.14109 D31 -0.00200 0.00001 -0.00073 0.00017 -0.00056 -0.00255 D32 3.13988 0.00000 -0.00067 0.00012 -0.00055 3.13934 D33 -0.00095 0.00000 -0.00010 0.00010 -0.00000 -0.00095 D34 3.14119 0.00000 -0.00021 0.00006 -0.00015 3.14104 D35 3.14037 0.00001 -0.00016 0.00015 -0.00001 3.14036 D36 -0.00068 0.00001 -0.00027 0.00010 -0.00016 -0.00084 D37 0.00089 -0.00000 0.00002 -0.00008 -0.00006 0.00083 D38 -3.14093 0.00000 -0.00016 -0.00006 -0.00022 -3.14115 D39 -3.14125 -0.00000 0.00013 -0.00004 0.00009 -3.14116 D40 0.00011 0.00000 -0.00005 -0.00002 -0.00006 0.00005 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017017 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.409534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176389 -0.103359 -0.093067 2 6 0 0.095003 0.249517 1.354216 3 8 0 1.141732 0.798959 1.690528 4 7 0 -0.895585 -0.088654 2.227765 5 6 0 -0.964134 0.095467 3.628445 6 6 0 0.060016 0.658096 4.393842 7 6 0 -0.094389 0.799253 5.770164 8 6 0 -1.262847 0.383592 6.400091 9 8 0 -1.462911 0.501353 7.751502 10 1 0 -0.687188 0.901073 8.164775 11 6 0 -2.287370 -0.179544 5.642047 12 6 0 -2.135954 -0.319738 4.272241 13 1 0 -2.940814 -0.759149 3.693435 14 1 0 -3.197770 -0.504388 6.130139 15 1 0 0.708429 1.238254 6.352636 16 1 0 0.969489 0.983496 3.915892 17 1 0 -1.705924 -0.531772 1.821400 18 1 0 0.593942 -0.797596 -0.433472 19 1 0 -1.155119 -0.551876 -0.259976 20 1 0 -0.094054 0.803547 -0.694101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514200 0.000000 3 O 2.394333 1.229079 0.000000 4 N 2.429757 1.363346 2.286294 0.000000 5 C 3.809163 2.513488 2.947048 1.414392 0.000000 6 C 4.557198 3.067164 2.915109 2.482479 1.396877 7 C 5.932867 4.454064 4.262796 3.738835 2.416347 8 C 6.601409 5.227101 5.304197 4.214997 2.802546 9 O 7.972332 6.589066 6.603646 5.584053 4.172904 10 H 8.334372 6.886223 6.728391 6.022548 4.615625 11 C 6.111757 4.923950 5.322659 3.688177 2.425114 12 C 4.789846 3.717001 4.319717 2.402457 1.400011 13 H 4.733889 3.963021 4.806924 2.603981 2.154497 14 H 6.929492 5.849801 6.343512 4.549881 3.406968 15 H 6.643035 5.132066 4.702763 4.620402 3.394797 16 H 4.308833 2.804575 2.239636 2.734553 2.147118 17 H 2.487609 2.017922 3.145968 1.009027 2.051608 18 H 1.091444 2.131012 2.713012 3.131049 4.441208 19 H 1.089467 2.193319 3.302233 2.543774 3.946561 20 H 1.091100 2.130327 2.685823 3.158445 4.465738 6 7 8 9 10 6 C 0.000000 7 C 1.392131 0.000000 8 C 2.418750 1.390998 0.000000 9 O 3.690224 2.426376 1.371206 0.000000 10 H 3.851920 2.468995 1.926988 0.965566 0.000000 11 C 2.787449 2.404916 1.393341 2.364985 3.176865 12 C 2.406913 2.768376 2.405148 3.637642 4.329102 13 H 3.391774 3.852734 3.383403 4.498997 5.275230 14 H 3.870306 3.385268 2.145999 2.578773 3.523931 15 H 2.143338 1.084671 2.149099 2.685995 2.311987 16 H 1.077712 2.145718 3.393294 4.567377 4.561181 17 H 3.339430 4.467820 4.690269 6.024327 6.582498 18 H 5.070215 6.442734 7.179167 8.538836 8.857574 19 H 4.959698 6.270031 6.726306 8.086273 8.561919 20 H 5.092353 6.464267 7.202083 8.561151 8.879246 11 12 13 14 15 11 C 0.000000 12 C 1.385261 0.000000 13 H 2.135420 1.084388 0.000000 14 H 1.082861 2.147867 2.463424 0.000000 15 H 3.389675 3.853038 4.937403 4.283072 0.000000 16 H 3.865151 3.386618 4.286813 4.948003 2.463894 17 H 3.880656 2.497300 2.254145 4.559780 5.430856 18 H 6.752471 5.461173 5.433906 7.585779 7.085835 19 H 6.021170 4.642942 4.342940 6.708819 7.099579 20 H 6.776715 5.485953 5.458620 7.610125 7.105593 16 17 18 19 20 16 H 0.000000 17 H 3.720319 0.000000 18 H 4.714901 3.231794 0.000000 19 H 4.930436 2.153117 1.774738 0.000000 20 H 4.734506 3.272453 1.762079 1.775245 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967616 0.469803 0.007071 2 6 0 -2.614842 -0.210359 -0.006532 3 8 0 -2.517882 -1.435347 -0.031783 4 7 0 -1.543310 0.632332 0.013517 5 6 0 -0.160899 0.333313 0.007793 6 6 0 0.358323 -0.963431 0.019192 7 6 0 1.735991 -1.163519 0.014074 8 6 0 2.610681 -0.082055 -0.001030 9 8 0 3.974203 -0.226897 -0.006942 10 1 0 4.204962 -1.164429 0.003170 11 6 0 2.098665 1.213760 -0.011133 12 6 0 0.728070 1.414766 -0.007222 13 1 0 0.342159 2.428126 -0.015608 14 1 0 2.777509 2.057343 -0.022376 15 1 0 2.125932 -2.175639 0.022492 16 1 0 -0.310436 -1.808467 0.030921 17 1 0 -1.760714 1.617531 0.029462 18 1 0 -4.507519 0.155230 0.901945 19 1 0 -3.912669 1.557774 -0.008395 20 1 0 -4.536869 0.130496 -0.859716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6316351 0.5439497 0.4745095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2117545718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967616 0.469803 0.007071 2 C 2 1.9255 1.100 -2.614842 -0.210359 -0.006532 3 O 3 1.7500 1.100 -2.517882 -1.435347 -0.031783 4 N 4 1.8300 1.100 -1.543310 0.632332 0.013517 5 C 5 1.9255 1.100 -0.160899 0.333313 0.007793 6 C 6 1.9255 1.100 0.358323 -0.963431 0.019192 7 C 7 1.9255 1.100 1.735991 -1.163519 0.014074 8 C 8 1.9255 1.100 2.610681 -0.082055 -0.001030 9 O 9 1.7500 1.100 3.974203 -0.226897 -0.006942 10 H 10 1.4430 1.100 4.204962 -1.164429 0.003170 11 C 11 1.9255 1.100 2.098665 1.213760 -0.011133 12 C 12 1.9255 1.100 0.728070 1.414766 -0.007222 13 H 13 1.4430 1.100 0.342159 2.428126 -0.015608 14 H 14 1.4430 1.100 2.777509 2.057343 -0.022376 15 H 15 1.4430 1.100 2.125932 -2.175639 0.022492 16 H 16 1.4430 1.100 -0.310436 -1.808467 0.030921 17 H 17 1.4430 1.100 -1.760714 1.617531 0.029462 18 H 18 1.4430 1.100 -4.507519 0.155230 0.901945 19 H 19 1.4430 1.100 -3.912669 1.557774 -0.008395 20 H 20 1.4430 1.100 -4.536869 0.130496 -0.859716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000038 0.000011 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8487372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1597 80. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1278 9. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664719683 A.U. after 8 cycles NFock= 8 Conv=0.60D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039229 0.000079185 0.000066500 2 6 -0.000313554 -0.000080409 -0.000073483 3 8 0.000206960 0.000060618 0.000037741 4 7 0.000105438 0.000035160 0.000091620 5 6 0.000104842 0.000006381 -0.000167676 6 6 0.000008689 0.000025815 0.000034509 7 6 -0.000075549 -0.000027652 0.000073786 8 6 0.000122018 0.000055747 -0.000078424 9 8 -0.000038076 -0.000030192 0.000083827 10 1 -0.000005830 0.000004691 -0.000017787 11 6 -0.000043119 -0.000033494 -0.000084829 12 6 -0.000059731 -0.000043123 0.000131032 13 1 -0.000010480 0.000007639 -0.000016565 14 1 -0.000003052 0.000011710 0.000009396 15 1 0.000010608 0.000005878 -0.000005258 16 1 -0.000011086 -0.000008095 -0.000035570 17 1 -0.000038049 0.000000306 -0.000031361 18 1 0.000031690 -0.000015629 -0.000005032 19 1 0.000024905 -0.000031999 -0.000019133 20 1 0.000022606 -0.000022538 0.000006705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313554 RMS 0.000073013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212013 RMS 0.000035290 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -3.77D-07 DEPred=-2.41D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.16D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00020 0.00065 0.00683 0.01967 0.02222 Eigenvalues --- 0.02254 0.02275 0.02278 0.02299 0.02308 Eigenvalues --- 0.02311 0.02357 0.02400 0.02436 0.05128 Eigenvalues --- 0.07243 0.08042 0.15784 0.15835 0.15998 Eigenvalues --- 0.16007 0.16014 0.16128 0.16326 0.16465 Eigenvalues --- 0.17653 0.21935 0.23030 0.23549 0.24070 Eigenvalues --- 0.25407 0.25913 0.28017 0.33414 0.34760 Eigenvalues --- 0.34836 0.34969 0.35291 0.35996 0.36014 Eigenvalues --- 0.36127 0.38458 0.43886 0.44159 0.47512 Eigenvalues --- 0.48175 0.48713 0.49475 0.50943 0.52588 Eigenvalues --- 0.54108 0.55854 0.67131 1.21325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.43245417D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24189 -1.07030 -0.17159 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00377524 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 -0.00005 0.00014 -0.00011 0.00003 2.86145 R2 2.06253 0.00003 -0.00016 0.00004 -0.00011 2.06242 R3 2.05880 -0.00000 -0.00003 0.00000 -0.00003 2.05877 R4 2.06188 -0.00002 0.00016 -0.00003 0.00013 2.06201 R5 2.32262 0.00021 -0.00010 0.00012 0.00002 2.32264 R6 2.57635 -0.00007 0.00003 -0.00007 -0.00004 2.57631 R7 2.67281 -0.00007 -0.00002 -0.00007 -0.00009 2.67272 R8 1.90679 0.00004 -0.00004 0.00003 -0.00001 1.90678 R9 2.63972 0.00001 0.00010 -0.00003 0.00007 2.63979 R10 2.64564 0.00010 -0.00009 0.00010 0.00001 2.64565 R11 2.63075 0.00004 -0.00007 0.00005 -0.00002 2.63073 R12 2.03658 0.00000 -0.00005 0.00002 -0.00003 2.03655 R13 2.62860 -0.00005 0.00009 -0.00008 0.00001 2.62862 R14 2.04973 0.00001 0.00000 0.00000 0.00001 2.04974 R15 2.59120 0.00007 -0.00011 0.00008 -0.00003 2.59118 R16 2.63303 0.00005 -0.00008 0.00006 -0.00002 2.63301 R17 1.82466 -0.00001 0.00000 -0.00000 -0.00000 1.82465 R18 2.61776 -0.00006 0.00010 -0.00009 0.00002 2.61778 R19 2.04631 0.00000 0.00000 -0.00000 0.00000 2.04631 R20 2.04920 0.00001 -0.00000 0.00001 0.00001 2.04921 A1 1.89635 -0.00003 0.00013 -0.00015 -0.00002 1.89633 A2 1.98601 0.00004 0.00002 0.00012 0.00014 1.98615 A3 1.89577 0.00001 -0.00017 0.00008 -0.00008 1.89568 A4 1.90118 -0.00002 0.00043 -0.00011 0.00031 1.90150 A5 1.87930 -0.00001 0.00001 -0.00007 -0.00006 1.87923 A6 1.90243 0.00001 -0.00041 0.00012 -0.00029 1.90213 A7 2.11572 -0.00006 -0.00001 -0.00010 -0.00011 2.11562 A8 2.00909 0.00005 -0.00012 0.00013 0.00001 2.00910 A9 2.15837 0.00001 0.00013 -0.00003 0.00009 2.15847 A10 2.26198 0.00003 0.00029 -0.00004 0.00026 2.26224 A11 2.02017 -0.00003 -0.00006 -0.00002 -0.00008 2.02009 A12 2.00102 -0.00001 -0.00022 0.00005 -0.00017 2.00085 A13 2.16460 0.00004 0.00015 0.00000 0.00015 2.16476 A14 2.04581 -0.00001 -0.00011 0.00001 -0.00010 2.04571 A15 2.07277 -0.00003 -0.00004 -0.00001 -0.00005 2.07271 A16 2.09582 0.00000 -0.00002 0.00002 -0.00000 2.09582 A17 2.09131 -0.00004 0.00002 -0.00010 -0.00009 2.09123 A18 2.09605 0.00004 0.00001 0.00009 0.00009 2.09614 A19 2.10666 -0.00000 0.00009 -0.00004 0.00005 2.10671 A20 2.08272 -0.00001 0.00001 -0.00003 -0.00002 2.08269 A21 2.09381 0.00001 -0.00010 0.00007 -0.00003 2.09378 A22 2.14506 0.00003 -0.00003 0.00004 0.00001 2.14508 A23 2.08525 0.00001 -0.00010 0.00005 -0.00005 2.08520 A24 2.05287 -0.00004 0.00013 -0.00009 0.00004 2.05291 A25 1.91789 -0.00003 0.00006 -0.00006 -0.00001 1.91789 A26 2.09267 0.00000 0.00004 -0.00001 0.00002 2.09270 A27 2.08772 -0.00001 0.00010 -0.00006 0.00004 2.08776 A28 2.10279 0.00001 -0.00013 0.00007 -0.00006 2.10273 A29 2.11320 0.00001 0.00004 -0.00001 0.00003 2.11323 A30 2.08975 -0.00001 0.00012 -0.00005 0.00007 2.08982 A31 2.08024 0.00000 -0.00016 0.00006 -0.00010 2.08014 D1 1.05848 -0.00002 -0.01009 -0.00021 -0.01030 1.04818 D2 -2.08124 0.00001 -0.01141 0.00015 -0.01126 -2.09250 D3 -3.10354 -0.00004 -0.00944 -0.00038 -0.00983 -3.11336 D4 0.03993 -0.00001 -0.01076 -0.00002 -0.01078 0.02915 D5 -0.98120 0.00000 -0.01008 -0.00009 -0.01017 -0.99137 D6 2.16226 0.00003 -0.01140 0.00027 -0.01112 2.15114 D7 -3.14099 -0.00003 0.00080 -0.00039 0.00041 -3.14058 D8 -0.00636 -0.00002 0.00287 -0.00054 0.00233 -0.00403 D9 0.00253 0.00001 -0.00056 -0.00002 -0.00057 0.00196 D10 3.13715 0.00001 0.00152 -0.00016 0.00135 3.13851 D11 -0.03501 0.00001 0.00909 -0.00002 0.00907 -0.02595 D12 3.10918 0.00001 0.00820 0.00000 0.00820 3.11738 D13 3.11348 0.00001 0.00703 0.00013 0.00716 3.12064 D14 -0.02551 0.00001 0.00615 0.00014 0.00629 -0.01922 D15 -3.14018 0.00000 -0.00080 0.00011 -0.00068 -3.14086 D16 0.00252 0.00000 -0.00117 0.00013 -0.00104 0.00148 D17 -0.00122 0.00000 0.00010 0.00010 0.00020 -0.00102 D18 3.14148 0.00000 -0.00028 0.00011 -0.00016 3.14132 D19 3.13939 0.00000 0.00086 -0.00007 0.00080 3.14019 D20 -0.00181 -0.00001 0.00110 -0.00023 0.00087 -0.00095 D21 0.00025 -0.00000 0.00003 -0.00005 -0.00002 0.00023 D22 -3.14095 -0.00001 0.00026 -0.00021 0.00005 -3.14090 D23 0.00112 -0.00000 -0.00019 -0.00003 -0.00023 0.00089 D24 -3.14100 -0.00000 -0.00009 -0.00002 -0.00011 -3.14111 D25 -3.14159 -0.00000 0.00019 -0.00005 0.00013 -3.14146 D26 -0.00052 -0.00000 0.00029 -0.00004 0.00025 -0.00027 D27 -3.14131 -0.00000 0.00018 -0.00008 0.00010 -3.14121 D28 -0.00002 -0.00000 0.00015 -0.00008 0.00008 0.00006 D29 0.00081 -0.00000 0.00007 -0.00009 -0.00002 0.00079 D30 -3.14109 -0.00000 0.00005 -0.00009 -0.00004 -3.14113 D31 -0.00255 0.00001 -0.00084 0.00034 -0.00049 -0.00305 D32 3.13934 0.00001 -0.00081 0.00034 -0.00047 3.13887 D33 -0.00095 0.00000 -0.00002 0.00012 0.00010 -0.00085 D34 3.14104 0.00001 -0.00023 0.00018 -0.00005 3.14099 D35 3.14036 0.00001 -0.00004 0.00012 0.00008 3.14044 D36 -0.00084 0.00001 -0.00025 0.00018 -0.00007 -0.00091 D37 0.00083 -0.00000 -0.00007 -0.00006 -0.00013 0.00070 D38 -3.14115 0.00000 -0.00030 0.00010 -0.00019 -3.14134 D39 -3.14116 -0.00001 0.00014 -0.00012 0.00002 -3.14114 D40 0.00005 0.00000 -0.00009 0.00004 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.022248 0.001800 NO RMS Displacement 0.003776 0.001200 NO Predicted change in Energy=-2.699071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176569 -0.103616 -0.093129 2 6 0 0.097091 0.245242 1.354715 3 8 0 1.147489 0.787186 1.691789 4 7 0 -0.896248 -0.086582 2.227543 5 6 0 -0.964281 0.096406 3.628349 6 6 0 0.059273 0.660213 4.393747 7 6 0 -0.095084 0.800771 5.770125 8 6 0 -1.262961 0.383625 6.400164 9 8 0 -1.462953 0.500869 7.751617 10 1 0 -0.687452 0.900996 8.164912 11 6 0 -2.286921 -0.180507 5.642121 12 6 0 -2.135501 -0.320318 4.272266 13 1 0 -2.939928 -0.760702 3.693587 14 1 0 -3.196880 -0.506575 6.130223 15 1 0 0.707298 1.240600 6.352579 16 1 0 0.968310 0.986634 3.915701 17 1 0 -1.708892 -0.524899 1.820584 18 1 0 0.595137 -0.794201 -0.437634 19 1 0 -1.154400 -0.554261 -0.259489 20 1 0 -0.098368 0.805652 -0.691266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514214 0.000000 3 O 2.394283 1.229088 0.000000 4 N 2.429763 1.363326 2.286343 0.000000 5 C 3.809186 2.513578 2.947374 1.414344 0.000000 6 C 4.557534 3.067466 2.915633 2.482572 1.396916 7 C 5.933153 4.454367 4.263449 3.738869 2.416369 8 C 6.601553 5.227375 5.304896 4.215013 2.802617 9 O 7.972467 6.589343 6.604385 5.584053 4.172962 10 H 8.334596 6.886530 6.729136 6.022562 4.615669 11 C 6.111676 4.924086 5.323225 3.688107 2.425146 12 C 4.789681 3.717046 4.320121 2.402348 1.400016 13 H 4.733617 3.963045 4.807299 2.603911 2.154546 14 H 6.929269 5.849868 6.344057 4.549749 3.406973 15 H 6.643440 5.132420 4.703436 4.620465 3.394818 16 H 4.309305 2.804877 2.240015 2.734638 2.147088 17 H 2.487527 2.017852 3.145960 1.009023 2.051457 18 H 1.091385 2.130963 2.709303 3.134983 4.444905 19 H 1.089453 2.193419 3.302371 2.543755 3.946491 20 H 1.091170 2.130329 2.689136 3.154701 4.462276 6 7 8 9 10 6 C 0.000000 7 C 1.392120 0.000000 8 C 2.418783 1.391006 0.000000 9 O 3.690238 2.426380 1.371193 0.000000 10 H 3.851916 2.468997 1.926971 0.965565 0.000000 11 C 2.787449 2.404878 1.393329 2.364989 3.176857 12 C 2.406913 2.768343 2.405163 3.637658 4.329104 13 H 3.391818 3.852706 3.383380 4.498958 5.275190 14 H 3.870307 3.385257 2.146012 2.578830 3.523981 15 H 2.143317 1.084675 2.149091 2.685982 2.311971 16 H 1.077696 2.145750 3.393339 4.567414 4.561214 17 H 3.339471 4.467734 4.690077 6.024105 6.582325 18 H 5.073925 6.446442 7.182985 8.542645 8.861293 19 H 4.959894 6.270127 6.726246 8.086181 8.561912 20 H 5.089535 6.461394 7.198803 8.557877 8.876260 11 12 13 14 15 11 C 0.000000 12 C 1.385271 0.000000 13 H 2.135376 1.084394 0.000000 14 H 1.082862 2.147842 2.463291 0.000000 15 H 3.389638 3.853008 4.937378 4.283068 0.000000 16 H 3.865136 3.386577 4.286822 4.947989 2.463940 17 H 3.880318 2.496916 2.253706 4.559324 5.430832 18 H 6.756204 5.464806 5.437351 7.589392 7.089428 19 H 6.020904 4.642638 4.342526 6.708384 7.099780 20 H 6.773039 5.482186 5.454801 7.606276 7.103100 16 17 18 19 20 16 H 0.000000 17 H 3.720438 0.000000 18 H 4.718279 3.237379 0.000000 19 H 4.930767 2.152911 1.774876 0.000000 20 H 4.732304 3.267039 1.762047 1.775105 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967597 0.470224 0.004583 2 6 0 -2.614980 -0.210354 -0.004681 3 8 0 -2.518453 -1.435503 -0.023394 4 7 0 -1.543243 0.632150 0.010314 5 6 0 -0.160880 0.333109 0.006154 6 6 0 0.358493 -0.963640 0.014542 7 6 0 1.736178 -1.163551 0.010455 8 6 0 2.610818 -0.081990 -0.000900 9 8 0 3.974343 -0.226708 -0.005768 10 1 0 4.205163 -1.164241 0.002574 11 6 0 2.098666 1.213779 -0.008167 12 6 0 0.728040 1.414654 -0.005066 13 1 0 0.342140 2.428042 -0.011037 14 1 0 2.777395 2.057491 -0.016446 15 1 0 2.126209 -2.175657 0.016607 16 1 0 -0.310244 -1.808707 0.023483 17 1 0 -1.760478 1.617439 0.022297 18 1 0 -4.512178 0.152342 0.895372 19 1 0 -3.912377 1.558217 -0.006816 20 1 0 -4.532485 0.134326 -0.866466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6317735 0.5439079 0.4744667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2033330608 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967597 0.470224 0.004583 2 C 2 1.9255 1.100 -2.614980 -0.210354 -0.004681 3 O 3 1.7500 1.100 -2.518453 -1.435503 -0.023394 4 N 4 1.8300 1.100 -1.543243 0.632150 0.010314 5 C 5 1.9255 1.100 -0.160880 0.333109 0.006154 6 C 6 1.9255 1.100 0.358493 -0.963640 0.014542 7 C 7 1.9255 1.100 1.736178 -1.163551 0.010455 8 C 8 1.9255 1.100 2.610818 -0.081990 -0.000900 9 O 9 1.7500 1.100 3.974343 -0.226708 -0.005768 10 H 10 1.4430 1.100 4.205163 -1.164241 0.002574 11 C 11 1.9255 1.100 2.098666 1.213779 -0.008167 12 C 12 1.9255 1.100 0.728040 1.414654 -0.005066 13 H 13 1.4430 1.100 0.342140 2.428042 -0.011037 14 H 14 1.4430 1.100 2.777395 2.057491 -0.016446 15 H 15 1.4430 1.100 2.126209 -2.175657 0.016607 16 H 16 1.4430 1.100 -0.310244 -1.808707 0.023483 17 H 17 1.4430 1.100 -1.760478 1.617439 0.022297 18 H 18 1.4430 1.100 -4.512178 0.152342 0.895372 19 H 19 1.4430 1.100 -3.912377 1.558217 -0.006816 20 H 20 1.4430 1.100 -4.532485 0.134326 -0.866466 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.40D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000072 0.000015 0.000006 Ang= -0.01 deg. 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= 8497467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 979 521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1460 906. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664720067 A.U. after 8 cycles NFock= 8 Conv=0.72D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022876 0.000084232 0.000065361 2 6 -0.000308016 -0.000047557 -0.000090649 3 8 0.000196377 0.000051095 0.000063887 4 7 0.000102764 0.000009782 0.000074516 5 6 0.000105049 0.000031289 -0.000123446 6 6 -0.000017670 -0.000004294 -0.000002193 7 6 -0.000064321 -0.000023006 0.000086642 8 6 0.000128930 0.000059420 -0.000095442 9 8 -0.000036009 -0.000035454 0.000088540 10 1 -0.000006710 0.000008571 -0.000016987 11 6 -0.000051666 -0.000038963 -0.000094596 12 6 -0.000063459 -0.000045573 0.000149009 13 1 -0.000006448 0.000012048 -0.000021823 14 1 -0.000001576 0.000014180 0.000012342 15 1 0.000009831 0.000005239 -0.000006553 16 1 0.000002972 0.000003601 -0.000038726 17 1 -0.000039258 -0.000004022 -0.000036727 18 1 0.000026648 -0.000020315 -0.000006839 19 1 0.000021963 -0.000035816 -0.000015620 20 1 0.000023473 -0.000024457 0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308016 RMS 0.000071880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206110 RMS 0.000035861 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -3.84D-07 DEPred=-2.70D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.04D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00017 0.00052 0.00681 0.01967 0.02205 Eigenvalues --- 0.02250 0.02277 0.02281 0.02297 0.02307 Eigenvalues --- 0.02311 0.02363 0.02415 0.02426 0.05136 Eigenvalues --- 0.07243 0.07827 0.15774 0.15817 0.15999 Eigenvalues --- 0.16007 0.16027 0.16128 0.16357 0.16381 Eigenvalues --- 0.17294 0.21938 0.23045 0.23495 0.24100 Eigenvalues --- 0.25316 0.25739 0.26947 0.33321 0.34259 Eigenvalues --- 0.34831 0.34888 0.35300 0.35995 0.36013 Eigenvalues --- 0.36063 0.37769 0.43676 0.43955 0.47497 Eigenvalues --- 0.48158 0.48464 0.49119 0.51049 0.52582 Eigenvalues --- 0.54119 0.55130 0.68029 1.13372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.38293958D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93443 -0.93443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00404486 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 -0.00006 0.00003 -0.00010 -0.00008 2.86137 R2 2.06242 0.00003 -0.00010 0.00005 -0.00006 2.06236 R3 2.05877 0.00000 -0.00003 0.00001 -0.00001 2.05875 R4 2.06201 -0.00003 0.00012 -0.00004 0.00008 2.06209 R5 2.32264 0.00021 0.00002 0.00009 0.00011 2.32275 R6 2.57631 -0.00007 -0.00003 -0.00005 -0.00009 2.57623 R7 2.67272 -0.00006 -0.00008 -0.00003 -0.00012 2.67260 R8 1.90678 0.00005 -0.00001 0.00003 0.00003 1.90680 R9 2.63979 -0.00002 0.00007 -0.00004 0.00003 2.63982 R10 2.64565 0.00009 0.00001 0.00008 0.00009 2.64574 R11 2.63073 0.00004 -0.00002 0.00004 0.00002 2.63075 R12 2.03655 0.00002 -0.00003 0.00002 -0.00000 2.03655 R13 2.62862 -0.00005 0.00001 -0.00007 -0.00005 2.62857 R14 2.04974 0.00001 0.00001 0.00000 0.00001 2.04975 R15 2.59118 0.00007 -0.00002 0.00007 0.00005 2.59123 R16 2.63301 0.00005 -0.00002 0.00006 0.00004 2.63305 R17 1.82465 -0.00001 -0.00000 -0.00000 -0.00000 1.82465 R18 2.61778 -0.00007 0.00002 -0.00007 -0.00005 2.61773 R19 2.04631 0.00000 0.00000 -0.00000 0.00000 2.04632 R20 2.04921 0.00001 0.00001 0.00001 0.00002 2.04922 A1 1.89633 -0.00002 -0.00002 -0.00012 -0.00014 1.89619 A2 1.98615 0.00004 0.00013 0.00003 0.00016 1.98631 A3 1.89568 0.00001 -0.00008 0.00011 0.00003 1.89571 A4 1.90150 -0.00002 0.00029 -0.00014 0.00015 1.90165 A5 1.87923 -0.00001 -0.00006 -0.00002 -0.00008 1.87915 A6 1.90213 0.00001 -0.00027 0.00014 -0.00013 1.90200 A7 2.11562 -0.00004 -0.00010 -0.00004 -0.00014 2.11548 A8 2.00910 0.00008 0.00001 0.00010 0.00011 2.00921 A9 2.15847 -0.00004 0.00009 -0.00006 0.00003 2.15850 A10 2.26224 -0.00004 0.00024 -0.00014 0.00009 2.26233 A11 2.02009 0.00001 -0.00008 0.00002 -0.00006 2.02003 A12 2.00085 0.00004 -0.00015 0.00013 -0.00003 2.00082 A13 2.16476 -0.00002 0.00014 -0.00007 0.00007 2.16483 A14 2.04571 0.00003 -0.00009 0.00007 -0.00002 2.04569 A15 2.07271 -0.00001 -0.00005 0.00000 -0.00005 2.07267 A16 2.09582 0.00001 -0.00000 0.00002 0.00002 2.09584 A17 2.09123 -0.00004 -0.00008 -0.00007 -0.00015 2.09108 A18 2.09614 0.00003 0.00008 0.00005 0.00013 2.09627 A19 2.10671 -0.00001 0.00005 -0.00005 0.00000 2.10672 A20 2.08269 -0.00001 -0.00002 -0.00001 -0.00004 2.08266 A21 2.09378 0.00002 -0.00003 0.00006 0.00003 2.09381 A22 2.14508 0.00002 0.00001 0.00003 0.00004 2.14512 A23 2.08520 0.00002 -0.00005 0.00005 0.00000 2.08520 A24 2.05291 -0.00005 0.00003 -0.00008 -0.00004 2.05286 A25 1.91789 -0.00003 -0.00001 -0.00004 -0.00005 1.91784 A26 2.09270 -0.00000 0.00002 -0.00001 0.00001 2.09271 A27 2.08776 -0.00002 0.00003 -0.00006 -0.00003 2.08773 A28 2.10273 0.00002 -0.00006 0.00007 0.00002 2.10274 A29 2.11323 -0.00000 0.00003 -0.00002 0.00001 2.11324 A30 2.08982 -0.00001 0.00006 -0.00006 0.00000 2.08982 A31 2.08014 0.00002 -0.00009 0.00007 -0.00001 2.08013 D1 1.04818 -0.00002 -0.00963 0.00080 -0.00883 1.03935 D2 -2.09250 0.00002 -0.01052 0.00119 -0.00933 -2.10182 D3 -3.11336 -0.00004 -0.00918 0.00055 -0.00863 -3.12200 D4 0.02915 -0.00001 -0.01007 0.00095 -0.00913 0.02002 D5 -0.99137 -0.00000 -0.00950 0.00083 -0.00867 -1.00004 D6 2.15114 0.00004 -0.01039 0.00123 -0.00917 2.14197 D7 -3.14058 -0.00003 0.00038 -0.00078 -0.00040 -3.14098 D8 -0.00403 -0.00003 0.00218 -0.00020 0.00198 -0.00205 D9 0.00196 0.00001 -0.00054 -0.00037 -0.00091 0.00105 D10 3.13851 0.00001 0.00126 0.00020 0.00147 3.13997 D11 -0.02595 0.00000 0.00847 0.00226 0.01074 -0.01521 D12 3.11738 0.00001 0.00767 0.00216 0.00982 3.12720 D13 3.12064 0.00000 0.00669 0.00169 0.00838 3.12903 D14 -0.01922 0.00001 0.00588 0.00159 0.00747 -0.01175 D15 -3.14086 0.00001 -0.00064 0.00005 -0.00059 -3.14145 D16 0.00148 0.00001 -0.00097 0.00003 -0.00094 0.00054 D17 -0.00102 0.00000 0.00018 0.00016 0.00034 -0.00068 D18 3.14132 0.00000 -0.00015 0.00014 -0.00001 3.14130 D19 3.14019 -0.00000 0.00075 0.00002 0.00077 3.14096 D20 -0.00095 -0.00001 0.00081 -0.00011 0.00070 -0.00025 D21 0.00023 -0.00000 -0.00002 -0.00008 -0.00010 0.00014 D22 -3.14090 -0.00001 0.00004 -0.00021 -0.00016 -3.14107 D23 0.00089 -0.00000 -0.00021 -0.00009 -0.00030 0.00059 D24 -3.14111 -0.00000 -0.00010 -0.00006 -0.00016 -3.14127 D25 -3.14146 -0.00000 0.00012 -0.00007 0.00006 -3.14140 D26 -0.00027 -0.00000 0.00024 -0.00004 0.00020 -0.00007 D27 -3.14121 -0.00000 0.00009 -0.00011 -0.00002 -3.14123 D28 0.00006 -0.00000 0.00007 -0.00007 0.00000 0.00006 D29 0.00079 -0.00000 -0.00002 -0.00014 -0.00016 0.00063 D30 -3.14113 -0.00000 -0.00004 -0.00010 -0.00014 -3.14127 D31 -0.00305 0.00001 -0.00046 0.00047 0.00001 -0.00304 D32 3.13887 0.00001 -0.00044 0.00043 -0.00001 3.13885 D33 -0.00085 0.00001 0.00009 0.00015 0.00024 -0.00061 D34 3.14099 0.00001 -0.00004 0.00017 0.00012 3.14112 D35 3.14044 0.00001 0.00007 0.00019 0.00026 3.14070 D36 -0.00091 0.00001 -0.00006 0.00021 0.00014 -0.00077 D37 0.00070 -0.00000 -0.00012 -0.00007 -0.00020 0.00051 D38 -3.14134 0.00001 -0.00018 0.00005 -0.00013 -3.14147 D39 -3.14114 -0.00001 0.00002 -0.00009 -0.00008 -3.14121 D40 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.024085 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-2.192191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176451 -0.104013 -0.093067 2 6 0 0.098993 0.240934 1.355332 3 8 0 1.153400 0.774441 1.693555 4 7 0 -0.897511 -0.083756 2.227162 5 6 0 -0.964850 0.097776 3.628127 6 6 0 0.057985 0.663185 4.393333 7 6 0 -0.095952 0.802735 5.769873 8 6 0 -1.262814 0.383325 6.400227 9 8 0 -1.462401 0.499462 7.751862 10 1 0 -0.687361 0.900640 8.165000 11 6 0 -2.286216 -0.182095 5.642357 12 6 0 -2.135123 -0.321181 4.272419 13 1 0 -2.939071 -0.762696 3.693921 14 1 0 -3.195438 -0.509818 6.130729 15 1 0 0.705951 1.243697 6.352140 16 1 0 0.966224 0.991278 3.914918 17 1 0 -1.712690 -0.516624 1.819409 18 1 0 0.595361 -0.792968 -0.440488 19 1 0 -1.154193 -0.554800 -0.259510 20 1 0 -0.099679 0.807008 -0.688796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514172 0.000000 3 O 2.394202 1.229146 0.000000 4 N 2.429774 1.363280 2.286367 0.000000 5 C 3.809145 2.513535 2.947445 1.414281 0.000000 6 C 4.557558 3.067479 2.915667 2.482577 1.396931 7 C 5.933190 4.454413 4.263573 3.738872 2.416407 8 C 6.601557 5.227405 5.305076 4.214983 2.802652 9 O 7.972500 6.589415 6.604629 5.584044 4.173020 10 H 8.334629 6.886592 6.729334 6.022551 4.615713 11 C 6.111653 4.924100 5.323436 3.688052 2.425172 12 C 4.789680 3.717075 4.320338 2.402318 1.400063 13 H 4.733626 3.963093 4.807555 2.603903 2.154597 14 H 6.929257 5.849899 6.344307 4.549707 3.407009 15 H 6.643467 5.132448 4.703492 4.620461 3.394843 16 H 4.309213 2.804744 2.239757 2.734543 2.147008 17 H 2.487538 2.017785 3.145976 1.009037 2.051394 18 H 1.091354 2.130799 2.705978 3.138153 4.447619 19 H 1.089446 2.193486 3.302474 2.543876 3.946572 20 H 1.091214 2.130345 2.692000 3.151636 4.459525 6 7 8 9 10 6 C 0.000000 7 C 1.392133 0.000000 8 C 2.418771 1.390977 0.000000 9 O 3.690270 2.426404 1.371218 0.000000 10 H 3.851935 2.469005 1.926962 0.965564 0.000000 11 C 2.787443 2.404872 1.393348 2.364995 3.176851 12 C 2.406931 2.768352 2.405165 3.637655 4.329094 13 H 3.391852 3.852723 3.383385 4.498942 5.275171 14 H 3.870302 3.385236 2.146013 2.578786 3.523933 15 H 2.143311 1.084680 2.149089 2.686048 2.312026 16 H 1.077694 2.145839 3.393372 4.567520 4.561333 17 H 3.339510 4.467742 4.690010 6.024042 6.582285 18 H 5.076906 6.449245 7.185532 8.545136 8.863865 19 H 4.960021 6.270266 6.726364 8.086318 8.562045 20 H 5.086608 6.458672 7.196294 8.555484 8.873773 11 12 13 14 15 11 C 0.000000 12 C 1.385245 0.000000 13 H 2.135350 1.084402 0.000000 14 H 1.082864 2.147828 2.463271 0.000000 15 H 3.389651 3.853023 4.937401 4.283068 0.000000 16 H 3.865128 3.386548 4.286793 4.947983 2.464043 17 H 3.880178 2.496780 2.253522 4.559174 5.430857 18 H 6.758525 5.467140 5.439344 7.591523 7.092252 19 H 6.020998 4.642756 4.342652 6.708491 7.099905 20 H 6.770729 5.479918 5.452920 7.604188 7.100319 16 17 18 19 20 16 H 0.000000 17 H 3.720418 0.000000 18 H 4.721296 3.242005 0.000000 19 H 4.930758 2.152969 1.774941 0.000000 20 H 4.729090 3.262652 1.762005 1.775052 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967572 0.470331 0.002477 2 6 0 -2.614995 -0.210276 -0.002780 3 8 0 -2.518640 -1.435590 -0.013851 4 7 0 -1.543195 0.632159 0.006135 5 6 0 -0.160901 0.333079 0.003848 6 6 0 0.358497 -0.963694 0.008811 7 6 0 1.736201 -1.163592 0.006226 8 6 0 2.610836 -0.082027 -0.000585 9 8 0 3.974399 -0.226680 -0.003791 10 1 0 4.205202 -1.164235 0.002120 11 6 0 2.098690 1.213778 -0.004776 12 6 0 0.728090 1.414664 -0.002869 13 1 0 0.342224 2.428085 -0.006291 14 1 0 2.777455 2.057489 -0.009631 15 1 0 2.126192 -2.175731 0.009830 16 1 0 -0.310358 -1.808695 0.014278 17 1 0 -1.760382 1.617518 0.013407 18 1 0 -4.515398 0.150939 0.890693 19 1 0 -3.912440 1.558339 -0.007129 20 1 0 -4.529280 0.135766 -0.871192 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6318686 0.5439009 0.4744523 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2019747920 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967572 0.470331 0.002477 2 C 2 1.9255 1.100 -2.614995 -0.210276 -0.002780 3 O 3 1.7500 1.100 -2.518640 -1.435590 -0.013851 4 N 4 1.8300 1.100 -1.543195 0.632159 0.006135 5 C 5 1.9255 1.100 -0.160901 0.333079 0.003848 6 C 6 1.9255 1.100 0.358497 -0.963694 0.008811 7 C 7 1.9255 1.100 1.736201 -1.163592 0.006226 8 C 8 1.9255 1.100 2.610836 -0.082027 -0.000585 9 O 9 1.7500 1.100 3.974399 -0.226680 -0.003791 10 H 10 1.4430 1.100 4.205202 -1.164235 0.002120 11 C 11 1.9255 1.100 2.098690 1.213778 -0.004776 12 C 12 1.9255 1.100 0.728090 1.414664 -0.002869 13 H 13 1.4430 1.100 0.342224 2.428085 -0.006291 14 H 14 1.4430 1.100 2.777455 2.057489 -0.009631 15 H 15 1.4430 1.100 2.126192 -2.175731 0.009830 16 H 16 1.4430 1.100 -0.310358 -1.808695 0.014278 17 H 17 1.4430 1.100 -1.760382 1.617518 0.013407 18 H 18 1.4430 1.100 -4.515398 0.150939 0.890693 19 H 19 1.4430 1.100 -3.912440 1.558339 -0.007129 20 H 20 1.4430 1.100 -4.529280 0.135766 -0.871192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 0.000011 0.000005 Ang= -0.00 deg. 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= 8568300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1272 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1465 906. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664720418 A.U. after 8 cycles NFock= 8 Conv=0.72D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007267 0.000062047 0.000047336 2 6 -0.000224010 -0.000014303 -0.000078903 3 8 0.000140545 0.000031406 0.000060563 4 7 0.000076544 -0.000008872 0.000045044 5 6 0.000079939 0.000043887 -0.000058817 6 6 -0.000028053 -0.000022631 -0.000024919 7 6 -0.000042719 -0.000016788 0.000075821 8 6 0.000101843 0.000048755 -0.000081341 9 8 -0.000026574 -0.000033882 0.000069683 10 1 -0.000007194 0.000010595 -0.000012966 11 6 -0.000045641 -0.000032047 -0.000078300 12 6 -0.000049998 -0.000037882 0.000121722 13 1 -0.000002120 0.000011177 -0.000020316 14 1 -0.000000727 0.000012007 0.000010799 15 1 0.000006176 0.000003341 -0.000006095 16 1 0.000008976 0.000010284 -0.000028411 17 1 -0.000031020 -0.000004092 -0.000030271 18 1 0.000017457 -0.000016174 -0.000007449 19 1 0.000016178 -0.000027659 -0.000011126 20 1 0.000017664 -0.000019169 0.000007945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224010 RMS 0.000054371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149023 RMS 0.000028735 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -3.50D-07 DEPred=-2.19D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.88D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 Eigenvalues --- 0.00014 0.00044 0.00682 0.01961 0.02175 Eigenvalues --- 0.02243 0.02274 0.02285 0.02296 0.02308 Eigenvalues --- 0.02311 0.02332 0.02398 0.02460 0.04909 Eigenvalues --- 0.07021 0.07698 0.15770 0.15909 0.16000 Eigenvalues --- 0.16006 0.16079 0.16116 0.16217 0.16408 Eigenvalues --- 0.16991 0.21945 0.23040 0.23513 0.24151 Eigenvalues --- 0.25270 0.25423 0.26485 0.32734 0.34588 Eigenvalues --- 0.34834 0.34885 0.35088 0.35993 0.36015 Eigenvalues --- 0.36057 0.38293 0.43337 0.43940 0.47451 Eigenvalues --- 0.48129 0.48370 0.48977 0.51003 0.52154 Eigenvalues --- 0.53147 0.54147 0.61566 0.99174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.32387889D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40471 -1.59951 0.19480 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00498151 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 -0.00004 -0.00012 -0.00005 -0.00017 2.86120 R2 2.06236 0.00002 -0.00006 0.00002 -0.00004 2.06232 R3 2.05875 0.00000 -0.00001 0.00001 -0.00000 2.05875 R4 2.06209 -0.00002 0.00009 -0.00002 0.00007 2.06216 R5 2.32275 0.00015 0.00015 0.00005 0.00020 2.32295 R6 2.57623 -0.00005 -0.00012 -0.00001 -0.00012 2.57610 R7 2.67260 -0.00003 -0.00015 0.00004 -0.00011 2.67249 R8 1.90680 0.00004 0.00004 0.00003 0.00006 1.90687 R9 2.63982 -0.00003 0.00003 -0.00006 -0.00004 2.63978 R10 2.64574 0.00007 0.00012 0.00004 0.00017 2.64590 R11 2.63075 0.00003 0.00004 0.00004 0.00008 2.63083 R12 2.03655 0.00002 0.00000 0.00003 0.00003 2.03657 R13 2.62857 -0.00004 -0.00008 -0.00005 -0.00013 2.62844 R14 2.04975 0.00000 0.00001 -0.00000 0.00001 2.04976 R15 2.59123 0.00006 0.00007 0.00005 0.00013 2.59135 R16 2.63305 0.00005 0.00005 0.00005 0.00010 2.63315 R17 1.82465 -0.00000 -0.00000 0.00000 -0.00000 1.82465 R18 2.61773 -0.00006 -0.00007 -0.00005 -0.00013 2.61761 R19 2.04632 0.00000 0.00000 -0.00000 0.00000 2.04632 R20 2.04922 0.00001 0.00002 0.00000 0.00002 2.04924 A1 1.89619 -0.00001 -0.00020 -0.00004 -0.00023 1.89595 A2 1.98631 0.00002 0.00020 0.00002 0.00021 1.98653 A3 1.89571 0.00000 0.00006 0.00006 0.00012 1.89583 A4 1.90165 -0.00002 0.00015 -0.00009 0.00006 1.90171 A5 1.87915 -0.00001 -0.00010 -0.00002 -0.00012 1.87904 A6 1.90200 0.00001 -0.00013 0.00006 -0.00007 1.90194 A7 2.11548 -0.00002 -0.00017 -0.00001 -0.00018 2.11530 A8 2.00921 0.00007 0.00015 0.00009 0.00024 2.00945 A9 2.15850 -0.00005 0.00002 -0.00008 -0.00006 2.15844 A10 2.26233 -0.00006 0.00008 -0.00014 -0.00006 2.26227 A11 2.02003 0.00002 -0.00007 0.00004 -0.00002 2.02000 A12 2.00082 0.00004 -0.00001 0.00010 0.00009 2.00091 A13 2.16483 -0.00004 0.00007 -0.00008 -0.00001 2.16482 A14 2.04569 0.00004 -0.00001 0.00004 0.00003 2.04572 A15 2.07267 0.00000 -0.00006 0.00003 -0.00003 2.07264 A16 2.09584 0.00000 0.00003 0.00001 0.00004 2.09588 A17 2.09108 -0.00002 -0.00020 0.00001 -0.00019 2.09089 A18 2.09627 0.00002 0.00017 -0.00001 0.00015 2.09642 A19 2.10672 -0.00001 -0.00001 -0.00005 -0.00006 2.10666 A20 2.08266 -0.00000 -0.00005 -0.00001 -0.00005 2.08261 A21 2.09381 0.00002 0.00005 0.00006 0.00011 2.09392 A22 2.14512 0.00002 0.00006 0.00002 0.00007 2.14519 A23 2.08520 0.00002 0.00001 0.00006 0.00007 2.08527 A24 2.05286 -0.00004 -0.00007 -0.00007 -0.00014 2.05272 A25 1.91784 -0.00002 -0.00007 -0.00004 -0.00010 1.91774 A26 2.09271 -0.00001 0.00001 -0.00002 -0.00001 2.09270 A27 2.08773 -0.00001 -0.00005 -0.00005 -0.00010 2.08763 A28 2.10274 0.00002 0.00003 0.00007 0.00011 2.10285 A29 2.11324 -0.00001 0.00001 -0.00002 -0.00001 2.11322 A30 2.08982 -0.00001 -0.00001 -0.00007 -0.00008 2.08975 A31 2.08013 0.00002 -0.00000 0.00009 0.00009 2.08021 D1 1.03935 -0.00002 -0.01040 -0.00016 -0.01056 1.02879 D2 -2.10182 0.00002 -0.01091 0.00015 -0.01076 -2.11258 D3 -3.12200 -0.00003 -0.01021 -0.00029 -0.01050 -3.13250 D4 0.02002 -0.00000 -0.01072 0.00002 -0.01070 0.00932 D5 -1.00004 -0.00001 -0.01020 -0.00015 -0.01036 -1.01040 D6 2.14197 0.00003 -0.01071 0.00015 -0.01056 2.13141 D7 -3.14098 -0.00002 -0.00064 -0.00021 -0.00085 3.14136 D8 -0.00205 -0.00002 0.00232 -0.00044 0.00188 -0.00017 D9 0.00105 0.00001 -0.00116 0.00011 -0.00105 -0.00001 D10 3.13997 0.00001 0.00180 -0.00012 0.00168 -3.14153 D11 -0.01521 0.00000 0.01331 -0.00020 0.01311 -0.00210 D12 3.12720 0.00001 0.01220 -0.00002 0.01218 3.13938 D13 3.12903 0.00000 0.01038 0.00003 0.01041 3.13943 D14 -0.01175 0.00001 0.00926 0.00021 0.00948 -0.00227 D15 -3.14145 0.00001 -0.00069 0.00024 -0.00046 3.14128 D16 0.00054 0.00001 -0.00112 0.00034 -0.00078 -0.00024 D17 -0.00068 0.00000 0.00044 0.00005 0.00049 -0.00019 D18 3.14130 0.00000 0.00001 0.00015 0.00016 3.14147 D19 3.14096 -0.00000 0.00092 -0.00018 0.00075 -3.14148 D20 -0.00025 -0.00001 0.00082 -0.00030 0.00052 0.00028 D21 0.00014 0.00000 -0.00013 -0.00000 -0.00013 0.00000 D22 -3.14107 -0.00001 -0.00024 -0.00012 -0.00036 -3.14142 D23 0.00059 -0.00000 -0.00038 -0.00002 -0.00040 0.00019 D24 -3.14127 -0.00000 -0.00020 0.00000 -0.00020 -3.14147 D25 -3.14140 -0.00000 0.00006 -0.00012 -0.00007 -3.14147 D26 -0.00007 -0.00000 0.00023 -0.00010 0.00013 0.00006 D27 -3.14123 -0.00000 -0.00004 -0.00008 -0.00012 -3.14135 D28 0.00006 -0.00000 -0.00001 -0.00005 -0.00006 -0.00000 D29 0.00063 -0.00000 -0.00022 -0.00010 -0.00032 0.00031 D30 -3.14127 -0.00000 -0.00019 -0.00007 -0.00026 -3.14153 D31 -0.00304 0.00001 0.00011 0.00052 0.00063 -0.00240 D32 3.13885 0.00001 0.00008 0.00050 0.00058 3.13943 D33 -0.00061 0.00000 0.00032 0.00010 0.00042 -0.00019 D34 3.14112 0.00001 0.00018 0.00013 0.00031 3.14142 D35 3.14070 0.00001 0.00035 0.00012 0.00047 3.14117 D36 -0.00077 0.00001 0.00021 0.00015 0.00036 -0.00041 D37 0.00051 -0.00000 -0.00025 -0.00007 -0.00032 0.00019 D38 -3.14147 0.00000 -0.00015 0.00005 -0.00010 -3.14157 D39 -3.14121 -0.00001 -0.00011 -0.00010 -0.00021 -3.14142 D40 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029221 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-2.152315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176032 -0.104591 -0.092904 2 6 0 0.101008 0.235869 1.356159 3 8 0 1.160194 0.758978 1.696066 4 7 0 -0.899387 -0.080119 2.226626 5 6 0 -0.965853 0.099658 3.627800 6 6 0 0.056165 0.667013 4.392623 7 6 0 -0.096980 0.805131 5.769438 8 6 0 -1.262433 0.382761 6.400275 9 8 0 -1.461308 0.497195 7.752227 10 1 0 -0.686991 0.900101 8.165037 11 6 0 -2.285325 -0.184148 5.642732 12 6 0 -2.134864 -0.322191 4.272687 13 1 0 -2.938288 -0.764944 3.694388 14 1 0 -3.193543 -0.513876 6.131623 15 1 0 0.704415 1.247480 6.351360 16 1 0 0.963262 0.997412 3.913596 17 1 0 -1.717660 -0.506162 1.817797 18 1 0 0.595866 -0.791921 -0.443269 19 1 0 -1.153675 -0.555423 -0.259791 20 1 0 -0.100410 0.808309 -0.685965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514083 0.000000 3 O 2.394090 1.229250 0.000000 4 N 2.429828 1.363214 2.286362 0.000000 5 C 3.809091 2.513384 2.947266 1.414223 0.000000 6 C 4.557328 3.067248 2.915263 2.482504 1.396913 7 C 5.933034 4.454244 4.263212 3.738855 2.416453 8 C 6.601451 5.227204 5.304738 4.214903 2.802628 9 O 7.972463 6.589296 6.604384 5.584023 4.173058 10 H 8.334510 6.886433 6.729011 6.022513 4.615733 11 C 6.111707 4.923993 5.323275 3.688011 2.425181 12 C 4.789860 3.717081 4.320337 2.402367 1.400151 13 H 4.733889 3.963113 4.807617 2.603925 2.154639 14 H 6.929475 5.849893 6.344238 4.549758 3.407074 15 H 6.643178 5.132201 4.702991 4.620403 3.394859 16 H 4.308648 2.804268 2.238989 2.734301 2.146887 17 H 2.487700 2.017739 3.146020 1.009071 2.051425 18 H 1.091331 2.130534 2.701945 3.141780 4.450560 19 H 1.089444 2.193551 3.302578 2.544179 3.946869 20 H 1.091250 2.130382 2.695483 3.148152 4.456428 6 7 8 9 10 6 C 0.000000 7 C 1.392174 0.000000 8 C 2.418711 1.390910 0.000000 9 O 3.690326 2.426452 1.371285 0.000000 10 H 3.851975 2.469013 1.926955 0.965563 0.000000 11 C 2.787440 2.404908 1.393401 2.364996 3.176837 12 C 2.406972 2.768409 2.405145 3.637619 4.329055 13 H 3.391870 3.852791 3.383422 4.498947 5.275170 14 H 3.870300 3.385212 2.146001 2.578617 3.523763 15 H 2.143320 1.084684 2.149098 2.686208 2.312165 16 H 1.077708 2.145980 3.393388 4.567696 4.561529 17 H 3.339539 4.467836 4.690045 6.024111 6.582348 18 H 5.079923 6.452002 7.187993 8.547511 8.866318 19 H 4.960143 6.270511 6.726701 8.086723 8.562363 20 H 5.082966 6.455405 7.193482 8.552890 8.870893 11 12 13 14 15 11 C 0.000000 12 C 1.385178 0.000000 13 H 2.135352 1.084413 0.000000 14 H 1.082864 2.147833 2.463393 0.000000 15 H 3.389729 3.853083 4.937473 4.283076 0.000000 16 H 3.865140 3.386544 4.286729 4.947996 2.464188 17 H 3.880215 2.496876 2.253552 4.559319 5.430921 18 H 6.760921 5.469714 5.441615 7.593822 7.094922 19 H 6.021483 4.643327 4.343302 6.709170 7.100019 20 H 6.768399 5.477706 5.451254 7.602312 7.096799 16 17 18 19 20 16 H 0.000000 17 H 3.720276 0.000000 18 H 4.724296 3.247534 0.000000 19 H 4.930505 2.153341 1.774961 0.000000 20 H 4.724736 3.257630 1.761941 1.775036 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967571 0.470124 0.000350 2 6 0 -2.614900 -0.210117 -0.000574 3 8 0 -2.518445 -1.435576 -0.002208 4 7 0 -1.543164 0.632338 0.000807 5 6 0 -0.160942 0.333193 0.000722 6 6 0 0.358357 -0.963608 0.001522 7 6 0 1.736084 -1.163649 0.000997 8 6 0 2.610737 -0.082162 -0.000091 9 8 0 3.974374 -0.226780 -0.000927 10 1 0 4.205097 -1.164368 0.001543 11 6 0 2.098727 1.213759 -0.000661 12 6 0 0.728213 1.414778 -0.000369 13 1 0 0.342366 2.428223 -0.000841 14 1 0 2.777678 2.057335 -0.001348 15 1 0 2.125916 -2.175859 0.001508 16 1 0 -0.310729 -1.808462 0.002483 17 1 0 -1.760398 1.617748 0.002142 18 1 0 -4.518703 0.148980 0.885857 19 1 0 -3.912894 1.558168 -0.007268 20 1 0 -4.525857 0.136800 -0.876027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6319240 0.5439238 0.4744649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2063217457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967571 0.470124 0.000350 2 C 2 1.9255 1.100 -2.614900 -0.210117 -0.000574 3 O 3 1.7500 1.100 -2.518445 -1.435576 -0.002208 4 N 4 1.8300 1.100 -1.543164 0.632338 0.000807 5 C 5 1.9255 1.100 -0.160942 0.333193 0.000722 6 C 6 1.9255 1.100 0.358357 -0.963608 0.001522 7 C 7 1.9255 1.100 1.736084 -1.163649 0.000997 8 C 8 1.9255 1.100 2.610737 -0.082162 -0.000091 9 O 9 1.7500 1.100 3.974374 -0.226780 -0.000927 10 H 10 1.4430 1.100 4.205097 -1.164368 0.001543 11 C 11 1.9255 1.100 2.098727 1.213759 -0.000661 12 C 12 1.9255 1.100 0.728213 1.414778 -0.000369 13 H 13 1.4430 1.100 0.342366 2.428223 -0.000841 14 H 14 1.4430 1.100 2.777678 2.057335 -0.001348 15 H 15 1.4430 1.100 2.125916 -2.175859 0.001508 16 H 16 1.4430 1.100 -0.310729 -1.808462 0.002483 17 H 17 1.4430 1.100 -1.760398 1.617748 0.002142 18 H 18 1.4430 1.100 -4.518703 0.148980 0.885857 19 H 19 1.4430 1.100 -3.912894 1.558168 -0.007268 20 H 20 1.4430 1.100 -4.525857 0.136800 -0.876027 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000032 0.000012 0.000004 Ang= -0.00 deg. 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= 8537907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1112 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1623 728. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664720733 A.U. after 8 cycles NFock= 8 Conv=0.67D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006838 0.000017010 0.000013506 2 6 -0.000062225 0.000009653 -0.000032776 3 8 0.000038275 0.000005330 0.000025723 4 7 0.000024182 -0.000014239 0.000003252 5 6 0.000031879 0.000032291 0.000010301 6 6 -0.000020338 -0.000021383 -0.000029098 7 6 -0.000012715 -0.000008848 0.000038052 8 6 0.000037053 0.000023719 -0.000033178 9 8 -0.000007064 -0.000024087 0.000026010 10 1 -0.000007279 0.000010228 -0.000004376 11 6 -0.000022134 -0.000012612 -0.000033871 12 6 -0.000020184 -0.000016867 0.000046525 13 1 0.000001894 0.000004763 -0.000010630 14 1 -0.000000545 0.000004677 0.000004140 15 1 -0.000000179 0.000000050 -0.000002598 16 1 0.000006513 0.000008448 -0.000004825 17 1 -0.000010812 0.000000031 -0.000012510 18 1 0.000004929 -0.000004215 -0.000004114 19 1 0.000005593 -0.000008698 -0.000002529 20 1 0.000006317 -0.000005251 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062225 RMS 0.000020041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040488 RMS 0.000010466 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.15D-07 DEPred=-2.15D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.47D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 Eigenvalues --- 0.00011 0.00041 0.00682 0.01905 0.02067 Eigenvalues --- 0.02243 0.02265 0.02283 0.02298 0.02307 Eigenvalues --- 0.02309 0.02311 0.02395 0.02466 0.04592 Eigenvalues --- 0.06892 0.07709 0.15726 0.15928 0.15962 Eigenvalues --- 0.16002 0.16007 0.16140 0.16185 0.16458 Eigenvalues --- 0.16911 0.21937 0.22937 0.23514 0.24097 Eigenvalues --- 0.25001 0.25208 0.26496 0.32107 0.34401 Eigenvalues --- 0.34795 0.34879 0.34920 0.35994 0.36015 Eigenvalues --- 0.36065 0.37908 0.43178 0.43940 0.46735 Eigenvalues --- 0.47906 0.48127 0.48686 0.49635 0.51334 Eigenvalues --- 0.52916 0.54144 0.59616 0.96458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.01962682D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33392 -0.26377 -0.07015 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190226 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86120 -0.00001 -0.00006 -0.00001 -0.00008 2.86113 R2 2.06232 0.00001 -0.00002 0.00000 -0.00002 2.06230 R3 2.05875 0.00000 -0.00000 0.00001 0.00000 2.05875 R4 2.06216 -0.00001 0.00003 -0.00000 0.00002 2.06219 R5 2.32295 0.00004 0.00007 0.00001 0.00008 2.32303 R6 2.57610 -0.00001 -0.00005 0.00000 -0.00004 2.57606 R7 2.67249 0.00001 -0.00005 0.00005 0.00000 2.67249 R8 1.90687 0.00001 0.00002 0.00001 0.00003 1.90690 R9 2.63978 -0.00002 -0.00001 -0.00004 -0.00005 2.63973 R10 2.64590 0.00003 0.00006 0.00002 0.00008 2.64598 R11 2.63083 0.00002 0.00003 0.00003 0.00006 2.63088 R12 2.03657 0.00001 0.00001 0.00001 0.00002 2.03659 R13 2.62844 -0.00002 -0.00005 -0.00002 -0.00007 2.62837 R14 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R15 2.59135 0.00002 0.00005 0.00002 0.00007 2.59142 R16 2.63315 0.00002 0.00004 0.00002 0.00006 2.63321 R17 1.82465 -0.00000 -0.00000 0.00000 0.00000 1.82465 R18 2.61761 -0.00002 -0.00005 -0.00003 -0.00007 2.61753 R19 2.04632 0.00000 0.00000 -0.00000 -0.00000 2.04632 R20 2.04924 0.00000 0.00001 -0.00000 0.00001 2.04925 A1 1.89595 0.00000 -0.00009 0.00001 -0.00008 1.89588 A2 1.98653 0.00000 0.00008 -0.00002 0.00006 1.98658 A3 1.89583 0.00000 0.00004 0.00003 0.00007 1.89590 A4 1.90171 -0.00001 0.00003 -0.00003 0.00000 1.90171 A5 1.87904 -0.00000 -0.00004 0.00000 -0.00004 1.87899 A6 1.90194 0.00000 -0.00003 0.00001 -0.00002 1.90192 A7 2.11530 0.00000 -0.00007 0.00002 -0.00005 2.11525 A8 2.00945 0.00002 0.00009 0.00002 0.00011 2.00956 A9 2.15844 -0.00003 -0.00002 -0.00004 -0.00006 2.15838 A10 2.26227 -0.00003 -0.00001 -0.00004 -0.00006 2.26221 A11 2.02000 0.00001 -0.00001 0.00001 -0.00001 2.02000 A12 2.00091 0.00002 0.00003 0.00004 0.00006 2.00098 A13 2.16482 -0.00002 0.00000 -0.00001 -0.00001 2.16481 A14 2.04572 0.00001 0.00001 -0.00000 0.00001 2.04573 A15 2.07264 0.00000 -0.00001 0.00002 0.00001 2.07265 A16 2.09588 0.00000 0.00001 -0.00000 0.00001 2.09589 A17 2.09089 -0.00000 -0.00007 0.00004 -0.00004 2.09085 A18 2.09642 0.00000 0.00006 -0.00004 0.00003 2.09645 A19 2.10666 -0.00001 -0.00002 -0.00002 -0.00004 2.10662 A20 2.08261 -0.00000 -0.00002 -0.00000 -0.00002 2.08258 A21 2.09392 0.00001 0.00004 0.00002 0.00006 2.09398 A22 2.14519 0.00001 0.00003 0.00001 0.00003 2.14523 A23 2.08527 0.00001 0.00002 0.00002 0.00005 2.08532 A24 2.05272 -0.00001 -0.00005 -0.00003 -0.00008 2.05264 A25 1.91774 -0.00001 -0.00004 -0.00000 -0.00004 1.91770 A26 2.09270 -0.00000 -0.00000 -0.00001 -0.00002 2.09268 A27 2.08763 -0.00001 -0.00003 -0.00003 -0.00006 2.08757 A28 2.10285 0.00001 0.00004 0.00004 0.00008 2.10293 A29 2.11322 -0.00000 -0.00000 -0.00001 -0.00001 2.11321 A30 2.08975 -0.00001 -0.00002 -0.00004 -0.00007 2.08968 A31 2.08021 0.00001 0.00003 0.00005 0.00008 2.08029 D1 1.02879 -0.00001 -0.00414 -0.00014 -0.00428 1.02451 D2 -2.11258 0.00001 -0.00425 -0.00001 -0.00426 -2.11684 D3 -3.13250 -0.00001 -0.00411 -0.00018 -0.00429 -3.13679 D4 0.00932 0.00000 -0.00421 -0.00006 -0.00427 0.00504 D5 -1.01040 -0.00000 -0.00407 -0.00016 -0.00423 -1.01463 D6 2.13141 0.00001 -0.00417 -0.00004 -0.00421 2.12721 D7 3.14136 -0.00001 -0.00031 -0.00010 -0.00041 3.14095 D8 -0.00017 -0.00001 0.00077 -0.00025 0.00051 0.00034 D9 -0.00001 0.00000 -0.00042 0.00003 -0.00039 -0.00039 D10 -3.14153 0.00000 0.00066 -0.00013 0.00054 -3.14100 D11 -0.00210 -0.00000 0.00513 -0.00027 0.00486 0.00276 D12 3.13938 0.00000 0.00476 -0.00012 0.00464 -3.13916 D13 3.13943 -0.00000 0.00406 -0.00012 0.00395 -3.13981 D14 -0.00227 0.00000 0.00369 0.00004 0.00372 0.00145 D15 3.14128 0.00000 -0.00019 0.00016 -0.00003 3.14126 D16 -0.00024 0.00001 -0.00033 0.00021 -0.00012 -0.00036 D17 -0.00019 0.00000 0.00019 0.00001 0.00020 0.00000 D18 3.14147 0.00000 0.00005 0.00005 0.00011 3.14157 D19 -3.14148 -0.00000 0.00030 -0.00013 0.00017 -3.14131 D20 0.00028 -0.00001 0.00022 -0.00017 0.00006 0.00033 D21 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00003 D22 -3.14142 -0.00000 -0.00013 -0.00002 -0.00015 -3.14158 D23 0.00019 -0.00000 -0.00015 -0.00001 -0.00017 0.00003 D24 -3.14147 -0.00000 -0.00008 -0.00001 -0.00009 -3.14155 D25 -3.14147 -0.00000 -0.00002 -0.00006 -0.00008 -3.14154 D26 0.00006 -0.00000 0.00006 -0.00005 0.00000 0.00006 D27 -3.14135 -0.00000 -0.00004 -0.00007 -0.00011 -3.14146 D28 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 D29 0.00031 -0.00000 -0.00012 -0.00007 -0.00019 0.00012 D30 -3.14153 -0.00000 -0.00010 -0.00001 -0.00011 3.14155 D31 -0.00240 0.00001 0.00021 0.00053 0.00074 -0.00166 D32 3.13943 0.00001 0.00019 0.00047 0.00066 3.14009 D33 -0.00019 0.00000 0.00016 0.00003 0.00019 -0.00000 D34 3.14142 0.00000 0.00011 0.00003 0.00014 3.14157 D35 3.14117 0.00000 0.00018 0.00009 0.00027 3.14144 D36 -0.00041 0.00000 0.00013 0.00009 0.00022 -0.00018 D37 0.00019 -0.00000 -0.00012 -0.00004 -0.00016 0.00003 D38 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14158 D39 -3.14142 -0.00000 -0.00007 -0.00004 -0.00011 -3.14154 D40 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010962 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-4.504237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175805 -0.104888 -0.092830 2 6 0 0.101710 0.234005 1.356468 3 8 0 1.162658 0.753177 1.697074 4 7 0 -0.900159 -0.078674 2.226399 5 6 0 -0.966300 0.100488 3.627668 6 6 0 0.055442 0.668496 4.392326 7 6 0 -0.097333 0.805975 5.769276 8 6 0 -1.262234 0.382474 6.400292 9 8 0 -1.460771 0.496087 7.752400 10 1 0 -0.686866 0.899956 8.165042 11 6 0 -2.285001 -0.184908 5.642875 12 6 0 -2.134828 -0.322481 4.272790 13 1 0 -2.938064 -0.765624 3.694523 14 1 0 -3.192824 -0.515368 6.132005 15 1 0 0.703910 1.248783 6.351057 16 1 0 0.962091 0.999830 3.913073 17 1 0 -1.719617 -0.502055 1.817136 18 1 0 0.596301 -0.791422 -0.444266 19 1 0 -1.153287 -0.556020 -0.259866 20 1 0 -0.100859 0.808701 -0.684937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514043 0.000000 3 O 2.394058 1.229293 0.000000 4 N 2.429856 1.363191 2.286345 0.000000 5 C 3.809090 2.513329 2.947144 1.414223 0.000000 6 C 4.557216 3.067142 2.915044 2.482473 1.396886 7 C 5.932968 4.454172 4.263003 3.738864 2.416464 8 C 6.601400 5.227098 5.304506 4.214871 2.802595 9 O 7.972449 6.589233 6.604200 5.584024 4.173058 10 H 8.334467 6.886365 6.728811 6.022515 4.615734 11 C 6.111745 4.923938 5.323129 3.688005 2.425177 12 C 4.789964 3.717084 4.320274 2.402408 1.400194 13 H 4.733993 3.963079 4.807545 2.603910 2.154641 14 H 6.929608 5.849895 6.344135 4.549810 3.407109 15 H 6.643041 5.132090 4.702727 4.620387 3.394853 16 H 4.308418 2.804099 2.238686 2.734230 2.146850 17 H 2.487784 2.017730 3.146034 1.009088 2.051480 18 H 1.091322 2.130437 2.700349 3.143223 4.451726 19 H 1.089446 2.193557 3.302607 2.544297 3.947010 20 H 1.091262 2.130409 2.696949 3.146775 4.455235 6 7 8 9 10 6 C 0.000000 7 C 1.392204 0.000000 8 C 2.418679 1.390873 0.000000 9 O 3.690356 2.426474 1.371321 0.000000 10 H 3.852010 2.469024 1.926961 0.965563 0.000000 11 C 2.787444 2.404936 1.393433 2.364996 3.176837 12 C 2.406991 2.768441 2.405129 3.637594 4.329038 13 H 3.391859 3.852827 3.383448 4.498963 5.275186 14 H 3.870304 3.385200 2.145991 2.578513 3.523664 15 H 2.143332 1.084684 2.149101 2.686291 2.312245 16 H 1.077719 2.146031 3.393378 4.567763 4.561609 17 H 3.339555 4.467902 4.690086 6.024172 6.582409 18 H 5.080995 6.452976 7.188891 8.548366 8.867213 19 H 4.960177 6.270616 6.726838 8.086896 8.562505 20 H 5.081603 6.454215 7.192422 8.551944 8.869829 11 12 13 14 15 11 C 0.000000 12 C 1.385139 0.000000 13 H 2.135368 1.084416 0.000000 14 H 1.082864 2.147846 2.463503 0.000000 15 H 3.389776 3.853115 4.937508 4.283077 0.000000 16 H 3.865156 3.386564 4.286701 4.948011 2.464225 17 H 3.880273 2.496974 2.253589 4.559452 5.430962 18 H 6.761882 5.470794 5.442608 7.594802 7.095804 19 H 6.021699 4.643591 4.343566 6.709499 7.100056 20 H 6.767492 5.476830 5.450497 7.601586 7.095530 16 17 18 19 20 16 H 0.000000 17 H 3.720237 0.000000 18 H 4.725335 3.249792 0.000000 19 H 4.930407 2.153505 1.774957 0.000000 20 H 4.723144 3.255585 1.761916 1.775037 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967586 0.469990 -0.000267 2 6 0 -2.614858 -0.210049 0.000234 3 8 0 -2.518292 -1.435542 0.002132 4 7 0 -1.543166 0.632426 -0.001257 5 6 0 -0.160952 0.333242 -0.000587 6 6 0 0.358286 -0.963555 -0.001318 7 6 0 1.736032 -1.163672 -0.000975 8 6 0 2.610676 -0.082226 0.000127 9 8 0 3.974353 -0.226819 0.000349 10 1 0 4.205055 -1.164416 0.001149 11 6 0 2.098734 1.213756 0.000859 12 6 0 0.728267 1.414830 0.000484 13 1 0 0.342385 2.428266 0.001078 14 1 0 2.777789 2.057247 0.001742 15 1 0 2.125788 -2.175911 -0.001590 16 1 0 -0.310872 -1.808366 -0.002129 17 1 0 -1.760440 1.617845 -0.002222 18 1 0 -4.519942 0.147921 0.884130 19 1 0 -3.913109 1.558053 -0.006799 20 1 0 -4.524591 0.137387 -0.877749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6319314 0.5439356 0.4744739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2082102947 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967586 0.469990 -0.000267 2 C 2 1.9255 1.100 -2.614858 -0.210049 0.000234 3 O 3 1.7500 1.100 -2.518292 -1.435542 0.002132 4 N 4 1.8300 1.100 -1.543166 0.632426 -0.001257 5 C 5 1.9255 1.100 -0.160952 0.333242 -0.000587 6 C 6 1.9255 1.100 0.358286 -0.963555 -0.001318 7 C 7 1.9255 1.100 1.736032 -1.163672 -0.000975 8 C 8 1.9255 1.100 2.610676 -0.082226 0.000127 9 O 9 1.7500 1.100 3.974353 -0.226819 0.000349 10 H 10 1.4430 1.100 4.205055 -1.164416 0.001149 11 C 11 1.9255 1.100 2.098734 1.213756 0.000859 12 C 12 1.9255 1.100 0.728267 1.414830 0.000484 13 H 13 1.4430 1.100 0.342385 2.428266 0.001078 14 H 14 1.4430 1.100 2.777789 2.057247 0.001742 15 H 15 1.4430 1.100 2.125788 -2.175911 -0.001590 16 H 16 1.4430 1.100 -0.310872 -1.808366 -0.002129 17 H 17 1.4430 1.100 -1.760440 1.617845 -0.002222 18 H 18 1.4430 1.100 -4.519942 0.147921 0.884130 19 H 19 1.4430 1.100 -3.913109 1.558053 -0.006799 20 H 20 1.4430 1.100 -4.524591 0.137387 -0.877749 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000018 0.000004 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8537907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1018 422. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 748 2. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664720790 A.U. after 7 cycles NFock= 7 Conv=0.99D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006946 -0.000001309 -0.000001329 2 6 0.000009400 0.000009655 -0.000003463 3 8 -0.000003865 -0.000002099 0.000004104 4 7 -0.000001257 -0.000007307 -0.000007670 5 6 0.000007968 0.000012051 0.000019149 6 6 -0.000008338 -0.000008960 -0.000016911 7 6 -0.000001183 -0.000004980 0.000011916 8 6 0.000003627 0.000007639 -0.000004360 9 8 0.000001115 -0.000015192 0.000003056 10 1 -0.000006908 0.000007325 -0.000001134 11 6 -0.000007208 -0.000001118 -0.000008393 12 6 -0.000004424 -0.000004373 0.000006228 13 1 0.000001557 0.000000762 -0.000003751 14 1 -0.000001284 0.000000324 -0.000000511 15 1 -0.000002359 -0.000000993 0.000000142 16 1 0.000001534 0.000002980 0.000004250 17 1 -0.000000191 0.000001836 -0.000001540 18 1 0.000001161 0.000001789 -0.000000578 19 1 0.000002004 0.000000629 0.000000129 20 1 0.000001707 0.000001342 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019149 RMS 0.000006172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012262 RMS 0.000002879 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.74D-08 DEPred=-4.50D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.36D-02 DXMaxT set to 1.39D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00009 0.00040 0.00683 0.01514 0.02001 Eigenvalues --- 0.02253 0.02264 0.02281 0.02299 0.02306 Eigenvalues --- 0.02310 0.02317 0.02395 0.02453 0.04616 Eigenvalues --- 0.06950 0.07753 0.15629 0.15846 0.15953 Eigenvalues --- 0.16003 0.16006 0.16136 0.16263 0.16438 Eigenvalues --- 0.17020 0.21916 0.22841 0.23520 0.23971 Eigenvalues --- 0.24975 0.25184 0.26719 0.32030 0.33899 Eigenvalues --- 0.34805 0.34874 0.34940 0.35995 0.36014 Eigenvalues --- 0.36071 0.37317 0.43529 0.43904 0.45530 Eigenvalues --- 0.47750 0.48118 0.48687 0.49687 0.51395 Eigenvalues --- 0.53028 0.54144 0.60074 0.97991 Eigenvalue 1 is 9.30D-05 Eigenvector: D2 D6 D4 D1 D5 1 -0.40471 -0.40242 -0.39093 -0.37934 -0.37704 D3 D11 D12 D13 D14 1 -0.36555 0.17577 0.16263 0.14620 0.13306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.41182033D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14659 1.24842 -0.39501 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025418 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86113 0.00000 -0.00000 -0.00001 -0.00001 2.86111 R2 2.06230 -0.00000 -0.00000 0.00000 -0.00000 2.06230 R3 2.05875 0.00000 -0.00001 0.00001 0.00000 2.05876 R4 2.06219 -0.00000 0.00001 -0.00000 0.00000 2.06219 R5 2.32303 -0.00000 0.00001 0.00001 0.00002 2.32304 R6 2.57606 0.00001 -0.00001 0.00001 -0.00001 2.57605 R7 2.67249 0.00001 -0.00005 0.00005 0.00001 2.67250 R8 1.90690 0.00000 -0.00000 0.00001 0.00001 1.90691 R9 2.63973 -0.00001 0.00003 -0.00005 -0.00002 2.63972 R10 2.64598 0.00000 -0.00000 0.00002 0.00002 2.64600 R11 2.63088 0.00001 -0.00002 0.00003 0.00002 2.63090 R12 2.03659 0.00000 -0.00001 0.00001 0.00000 2.03660 R13 2.62837 -0.00000 0.00001 -0.00003 -0.00002 2.62835 R14 2.04976 -0.00000 0.00000 -0.00001 -0.00000 2.04975 R15 2.59142 0.00000 -0.00001 0.00003 0.00002 2.59144 R16 2.63321 0.00000 -0.00001 0.00003 0.00002 2.63322 R17 1.82465 0.00000 -0.00000 0.00000 0.00000 1.82465 R18 2.61753 -0.00000 0.00001 -0.00003 -0.00002 2.61752 R19 2.04632 -0.00000 0.00000 -0.00000 -0.00000 2.04632 R20 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 A1 1.89588 0.00000 -0.00003 0.00001 -0.00001 1.89587 A2 1.98658 -0.00000 0.00003 -0.00003 0.00001 1.98659 A3 1.89590 0.00000 -0.00001 0.00003 0.00002 1.89592 A4 1.90171 -0.00000 0.00002 -0.00003 -0.00001 1.90171 A5 1.87899 -0.00000 -0.00001 0.00000 -0.00001 1.87899 A6 1.90192 -0.00000 -0.00001 0.00001 0.00000 1.90192 A7 2.11525 0.00000 -0.00003 0.00002 -0.00001 2.11524 A8 2.00956 -0.00000 0.00000 0.00002 0.00002 2.00958 A9 2.15838 -0.00000 0.00002 -0.00004 -0.00002 2.15836 A10 2.26221 -0.00000 0.00003 -0.00004 -0.00002 2.26219 A11 2.02000 0.00000 -0.00000 0.00001 0.00000 2.02000 A12 2.00098 0.00000 -0.00002 0.00004 0.00002 2.00099 A13 2.16481 -0.00000 0.00001 -0.00001 -0.00000 2.16481 A14 2.04573 -0.00000 0.00001 -0.00001 -0.00000 2.04573 A15 2.07265 0.00000 -0.00002 0.00002 0.00000 2.07265 A16 2.09589 -0.00000 0.00000 -0.00000 0.00000 2.09589 A17 2.09085 0.00000 -0.00004 0.00004 0.00000 2.09085 A18 2.09645 -0.00000 0.00004 -0.00004 -0.00000 2.09645 A19 2.10662 -0.00000 0.00001 -0.00002 -0.00001 2.10661 A20 2.08258 -0.00000 -0.00000 -0.00001 -0.00001 2.08258 A21 2.09398 0.00000 -0.00001 0.00003 0.00002 2.09399 A22 2.14523 0.00000 -0.00000 0.00001 0.00001 2.14524 A23 2.08532 0.00000 -0.00001 0.00003 0.00001 2.08533 A24 2.05264 -0.00000 0.00001 -0.00003 -0.00002 2.05262 A25 1.91770 -0.00000 -0.00000 -0.00001 -0.00001 1.91769 A26 2.09268 -0.00000 0.00001 -0.00001 -0.00001 2.09268 A27 2.08757 -0.00000 0.00002 -0.00003 -0.00002 2.08755 A28 2.10293 0.00000 -0.00002 0.00005 0.00002 2.10295 A29 2.11321 -0.00000 0.00001 -0.00001 -0.00000 2.11321 A30 2.08968 -0.00000 0.00003 -0.00004 -0.00002 2.08966 A31 2.08029 0.00000 -0.00003 0.00005 0.00002 2.08031 D1 1.02451 -0.00000 -0.00052 -0.00021 -0.00073 1.02378 D2 -2.11684 0.00000 -0.00062 -0.00008 -0.00069 -2.11754 D3 -3.13679 -0.00000 -0.00048 -0.00026 -0.00074 -3.13753 D4 0.00504 0.00000 -0.00058 -0.00013 -0.00071 0.00434 D5 -1.01463 -0.00000 -0.00048 -0.00024 -0.00072 -1.01535 D6 2.12721 -0.00000 -0.00058 -0.00011 -0.00069 2.12652 D7 3.14095 -0.00000 0.00002 -0.00009 -0.00008 3.14087 D8 0.00034 -0.00000 0.00031 -0.00031 0.00000 0.00035 D9 -0.00039 -0.00000 -0.00009 0.00004 -0.00004 -0.00044 D10 -3.14100 -0.00000 0.00020 -0.00017 0.00003 -3.14097 D11 0.00276 -0.00000 0.00103 -0.00047 0.00056 0.00333 D12 -3.13916 0.00000 0.00085 -0.00029 0.00057 -3.13860 D13 -3.13981 -0.00000 0.00074 -0.00026 0.00049 -3.13932 D14 0.00145 0.00000 0.00057 -0.00008 0.00049 0.00194 D15 3.14126 0.00000 -0.00015 0.00019 0.00004 3.14129 D16 -0.00036 0.00000 -0.00021 0.00024 0.00003 -0.00033 D17 0.00000 0.00000 0.00003 0.00001 0.00003 0.00004 D18 3.14157 0.00000 -0.00003 0.00006 0.00003 -3.14158 D19 -3.14131 -0.00000 0.00015 -0.00015 -0.00000 -3.14131 D20 0.00033 -0.00000 0.00016 -0.00019 -0.00004 0.00030 D21 -0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00004 D22 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14157 D23 0.00003 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 D24 -3.14155 -0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D25 -3.14154 -0.00000 0.00004 -0.00007 -0.00003 -3.14157 D26 0.00006 -0.00000 0.00005 -0.00006 -0.00001 0.00005 D27 -3.14146 -0.00000 0.00005 -0.00008 -0.00003 -3.14149 D28 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 D29 0.00012 -0.00000 0.00004 -0.00009 -0.00005 0.00007 D30 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14153 D31 -0.00166 0.00001 -0.00038 0.00066 0.00028 -0.00138 D32 3.14009 0.00001 -0.00033 0.00059 0.00025 3.14035 D33 -0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D34 3.14157 0.00000 -0.00000 0.00004 0.00003 -3.14159 D35 3.14144 0.00000 -0.00004 0.00010 0.00006 3.14150 D36 -0.00018 0.00000 -0.00005 0.00011 0.00006 -0.00012 D37 0.00003 -0.00000 0.00001 -0.00004 -0.00003 -0.00000 D38 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D39 -3.14154 -0.00000 0.00001 -0.00004 -0.00003 -3.14157 D40 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.917394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2293 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3632 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4142 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0091 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3969 -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) 1.0777 -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) 1.3851 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0829 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6259 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8229 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6272 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.9602 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6584 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1949 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.139 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.666 -DE/DX = 0.0 ! ! A10 A(2,4,5) 129.6151 -DE/DX = 0.0 ! ! A11 A(2,4,17) 115.7374 -DE/DX = 0.0 ! ! A12 A(5,4,17) 114.6475 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0345 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2116 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.7538 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0855 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.7968 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.1177 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7006 -DE/DX = 0.0 ! ! A20 A(6,7,15) 119.3232 -DE/DX = 0.0 ! ! A21 A(8,7,15) 119.9761 -DE/DX = 0.0 ! ! A22 A(7,8,9) 122.9125 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.4799 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.6077 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8759 -DE/DX = 0.0 ! ! A26 A(8,11,12) 119.902 -DE/DX = 0.0 ! ! A27 A(8,11,14) 119.609 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.489 -DE/DX = 0.0 ! ! A29 A(5,12,11) 121.0782 -DE/DX = 0.0 ! ! A30 A(5,12,13) 119.7299 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.192 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 58.7001 -DE/DX = 0.0 ! ! D2 D(18,1,2,4) -121.286 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -179.7248 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 0.2891 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -58.1339 -DE/DX = 0.0 ! ! D6 D(20,1,2,4) 121.88 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 179.9632 -DE/DX = 0.0 ! ! D8 D(1,2,4,17) 0.0198 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) -0.0225 -DE/DX = 0.0 ! ! D10 D(3,2,4,17) -179.966 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 0.1584 -DE/DX = 0.0 ! ! D12 D(2,4,5,12) -179.8609 -DE/DX = 0.0 ! ! D13 D(17,4,5,6) -179.8977 -DE/DX = 0.0 ! ! D14 D(17,4,5,12) 0.0831 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 179.9807 -DE/DX = 0.0 ! ! D16 D(4,5,6,16) -0.0206 -DE/DX = 0.0 ! ! D17 D(12,5,6,7) 0.0002 -DE/DX = 0.0 ! ! D18 D(12,5,6,16) -180.001 -DE/DX = 0.0 ! ! D19 D(4,5,12,11) -179.9837 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) 0.0191 -DE/DX = 0.0 ! ! D21 D(6,5,12,11) -0.0019 -DE/DX = 0.0 ! ! D22 D(6,5,12,13) 180.0009 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0015 -DE/DX = 0.0 ! ! D24 D(5,6,7,15) -179.9977 -DE/DX = 0.0 ! ! D25 D(16,6,7,8) -179.9972 -DE/DX = 0.0 ! ! D26 D(16,6,7,15) 0.0036 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9922 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) -0.0016 -DE/DX = 0.0 ! ! D29 D(15,7,8,9) 0.007 -DE/DX = 0.0 ! ! D30 D(15,7,8,11) 179.9976 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) -0.0952 -DE/DX = 0.0 ! ! D32 D(11,8,9,10) 179.9141 -DE/DX = 0.0 ! ! D33 D(7,8,11,12) -0.0001 -DE/DX = 0.0 ! ! D34 D(7,8,11,14) -180.0015 -DE/DX = 0.0 ! ! D35 D(9,8,11,12) 179.991 -DE/DX = 0.0 ! ! D36 D(9,8,11,14) -0.0104 -DE/DX = 0.0 ! ! D37 D(8,11,12,5) 0.0018 -DE/DX = 0.0 ! ! D38 D(8,11,12,13) 179.999 -DE/DX = 0.0 ! ! D39 D(14,11,12,5) -179.9967 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175805 -0.104888 -0.092830 2 6 0 0.101710 0.234005 1.356468 3 8 0 1.162658 0.753177 1.697074 4 7 0 -0.900159 -0.078674 2.226399 5 6 0 -0.966300 0.100488 3.627668 6 6 0 0.055442 0.668496 4.392326 7 6 0 -0.097333 0.805975 5.769276 8 6 0 -1.262234 0.382474 6.400292 9 8 0 -1.460771 0.496087 7.752400 10 1 0 -0.686866 0.899956 8.165042 11 6 0 -2.285001 -0.184908 5.642875 12 6 0 -2.134828 -0.322481 4.272790 13 1 0 -2.938064 -0.765624 3.694523 14 1 0 -3.192824 -0.515368 6.132005 15 1 0 0.703910 1.248783 6.351057 16 1 0 0.962091 0.999830 3.913073 17 1 0 -1.719617 -0.502055 1.817136 18 1 0 0.596301 -0.791422 -0.444266 19 1 0 -1.153287 -0.556020 -0.259866 20 1 0 -0.100859 0.808701 -0.684937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514043 0.000000 3 O 2.394058 1.229293 0.000000 4 N 2.429856 1.363191 2.286345 0.000000 5 C 3.809090 2.513329 2.947144 1.414223 0.000000 6 C 4.557216 3.067142 2.915044 2.482473 1.396886 7 C 5.932968 4.454172 4.263003 3.738864 2.416464 8 C 6.601400 5.227098 5.304506 4.214871 2.802595 9 O 7.972449 6.589233 6.604200 5.584024 4.173058 10 H 8.334467 6.886365 6.728811 6.022515 4.615734 11 C 6.111745 4.923938 5.323129 3.688005 2.425177 12 C 4.789964 3.717084 4.320274 2.402408 1.400194 13 H 4.733993 3.963079 4.807545 2.603910 2.154641 14 H 6.929608 5.849895 6.344135 4.549810 3.407109 15 H 6.643041 5.132090 4.702727 4.620387 3.394853 16 H 4.308418 2.804099 2.238686 2.734230 2.146850 17 H 2.487784 2.017730 3.146034 1.009088 2.051480 18 H 1.091322 2.130437 2.700349 3.143223 4.451726 19 H 1.089446 2.193557 3.302607 2.544297 3.947010 20 H 1.091262 2.130409 2.696949 3.146775 4.455235 6 7 8 9 10 6 C 0.000000 7 C 1.392204 0.000000 8 C 2.418679 1.390873 0.000000 9 O 3.690356 2.426474 1.371321 0.000000 10 H 3.852010 2.469024 1.926961 0.965563 0.000000 11 C 2.787444 2.404936 1.393433 2.364996 3.176837 12 C 2.406991 2.768441 2.405129 3.637594 4.329038 13 H 3.391859 3.852827 3.383448 4.498963 5.275186 14 H 3.870304 3.385200 2.145991 2.578513 3.523664 15 H 2.143332 1.084684 2.149101 2.686291 2.312245 16 H 1.077719 2.146031 3.393378 4.567763 4.561609 17 H 3.339555 4.467902 4.690086 6.024172 6.582409 18 H 5.080995 6.452976 7.188891 8.548366 8.867213 19 H 4.960177 6.270616 6.726838 8.086896 8.562505 20 H 5.081603 6.454215 7.192422 8.551944 8.869829 11 12 13 14 15 11 C 0.000000 12 C 1.385139 0.000000 13 H 2.135368 1.084416 0.000000 14 H 1.082864 2.147846 2.463503 0.000000 15 H 3.389776 3.853115 4.937508 4.283077 0.000000 16 H 3.865156 3.386564 4.286701 4.948011 2.464225 17 H 3.880273 2.496974 2.253589 4.559452 5.430962 18 H 6.761882 5.470794 5.442608 7.594802 7.095804 19 H 6.021699 4.643591 4.343566 6.709499 7.100056 20 H 6.767492 5.476830 5.450497 7.601586 7.095530 16 17 18 19 20 16 H 0.000000 17 H 3.720237 0.000000 18 H 4.725335 3.249792 0.000000 19 H 4.930407 2.153505 1.774957 0.000000 20 H 4.723144 3.255585 1.761916 1.775037 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967586 0.469990 -0.000267 2 6 0 -2.614858 -0.210049 0.000234 3 8 0 -2.518292 -1.435542 0.002132 4 7 0 -1.543166 0.632426 -0.001257 5 6 0 -0.160952 0.333242 -0.000587 6 6 0 0.358286 -0.963555 -0.001318 7 6 0 1.736032 -1.163672 -0.000975 8 6 0 2.610676 -0.082226 0.000127 9 8 0 3.974353 -0.226819 0.000349 10 1 0 4.205055 -1.164416 0.001149 11 6 0 2.098734 1.213756 0.000859 12 6 0 0.728267 1.414830 0.000484 13 1 0 0.342385 2.428266 0.001078 14 1 0 2.777789 2.057247 0.001742 15 1 0 2.125788 -2.175911 -0.001590 16 1 0 -0.310872 -1.808366 -0.002129 17 1 0 -1.760440 1.617845 -0.002222 18 1 0 -4.519942 0.147921 0.884130 19 1 0 -3.913109 1.558053 -0.006799 20 1 0 -4.524591 0.137387 -0.877749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6319314 0.5439356 0.4744739 ********************************************************************** 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 -- -19.16228 -19.10234 -14.36295 -10.28823 -10.24133 Alpha occ. eigenvalues -- -10.22580 -10.18658 -10.18176 -10.18086 -10.18083 Alpha occ. eigenvalues -- -10.17682 -1.07028 -1.05265 -0.95352 -0.86168 Alpha occ. eigenvalues -- -0.77105 -0.76441 -0.72824 -0.64606 -0.64122 Alpha occ. eigenvalues -- -0.58331 -0.55758 -0.55000 -0.49697 -0.47574 Alpha occ. eigenvalues -- -0.46343 -0.45327 -0.43712 -0.43059 -0.42489 Alpha occ. eigenvalues -- -0.42034 -0.40365 -0.39667 -0.39112 -0.35652 Alpha occ. eigenvalues -- -0.35595 -0.30475 -0.27236 -0.27014 -0.22066 Alpha virt. eigenvalues -- -0.02693 -0.02434 -0.00075 0.00604 0.02231 Alpha virt. eigenvalues -- 0.02496 0.02979 0.04128 0.04402 0.05009 Alpha virt. eigenvalues -- 0.05605 0.06347 0.06849 0.07748 0.08220 Alpha virt. eigenvalues -- 0.08952 0.09059 0.09819 0.11397 0.11881 Alpha virt. eigenvalues -- 0.12822 0.13352 0.13503 0.14172 0.14394 Alpha virt. eigenvalues -- 0.15024 0.15442 0.15903 0.15938 0.16846 Alpha virt. eigenvalues -- 0.17709 0.18251 0.19235 0.19561 0.20011 Alpha virt. eigenvalues -- 0.20403 0.20779 0.21571 0.22288 0.22568 Alpha virt. eigenvalues -- 0.23082 0.23154 0.24713 0.24947 0.25242 Alpha virt. eigenvalues -- 0.26163 0.26626 0.26761 0.27032 0.27899 Alpha virt. eigenvalues -- 0.28357 0.28672 0.29668 0.30453 0.31103 Alpha virt. eigenvalues -- 0.32234 0.33455 0.33549 0.35215 0.35730 Alpha virt. eigenvalues -- 0.36881 0.38079 0.40527 0.40988 0.41946 Alpha virt. eigenvalues -- 0.45241 0.46495 0.46888 0.49274 0.49401 Alpha virt. eigenvalues -- 0.50449 0.51852 0.52090 0.52336 0.53249 Alpha virt. eigenvalues -- 0.54290 0.54390 0.55373 0.55426 0.57597 Alpha virt. eigenvalues -- 0.58304 0.58966 0.60576 0.61261 0.61685 Alpha virt. eigenvalues -- 0.62444 0.63524 0.64380 0.65653 0.66253 Alpha virt. eigenvalues -- 0.66407 0.68027 0.68957 0.69433 0.71043 Alpha virt. eigenvalues -- 0.72026 0.73581 0.74620 0.75706 0.77191 Alpha virt. eigenvalues -- 0.77256 0.77422 0.78155 0.79105 0.80319 Alpha virt. eigenvalues -- 0.82376 0.82852 0.83517 0.84099 0.85021 Alpha virt. eigenvalues -- 0.86078 0.86882 0.88494 0.89360 0.90367 Alpha virt. eigenvalues -- 0.93417 0.96185 0.97512 1.00007 1.03252 Alpha virt. eigenvalues -- 1.03577 1.06326 1.06856 1.08856 1.09946 Alpha virt. eigenvalues -- 1.10738 1.12039 1.13084 1.13287 1.14499 Alpha virt. eigenvalues -- 1.14712 1.17535 1.17967 1.18558 1.21723 Alpha virt. eigenvalues -- 1.22710 1.23026 1.28269 1.28281 1.29499 Alpha virt. eigenvalues -- 1.30789 1.31681 1.31798 1.34665 1.35710 Alpha virt. eigenvalues -- 1.36693 1.38647 1.39813 1.41623 1.44908 Alpha virt. eigenvalues -- 1.45028 1.51542 1.51851 1.52487 1.54449 Alpha virt. eigenvalues -- 1.56352 1.58927 1.60354 1.62352 1.63895 Alpha virt. eigenvalues -- 1.67795 1.70276 1.71214 1.72850 1.75364 Alpha virt. eigenvalues -- 1.75670 1.77821 1.78081 1.79354 1.82187 Alpha virt. eigenvalues -- 1.86225 1.90727 1.91591 1.92769 1.95241 Alpha virt. eigenvalues -- 1.96593 1.99794 2.00864 2.02044 2.09982 Alpha virt. eigenvalues -- 2.13342 2.13508 2.17111 2.20349 2.24743 Alpha virt. eigenvalues -- 2.28208 2.29863 2.32194 2.33827 2.34638 Alpha virt. eigenvalues -- 2.35450 2.38099 2.43206 2.49417 2.52851 Alpha virt. eigenvalues -- 2.59480 2.60889 2.62110 2.62617 2.65559 Alpha virt. eigenvalues -- 2.66620 2.69213 2.71092 2.75113 2.77493 Alpha virt. eigenvalues -- 2.78671 2.80529 2.80886 2.81762 2.83979 Alpha virt. eigenvalues -- 2.86082 2.86153 2.86238 2.90143 2.96260 Alpha virt. eigenvalues -- 3.00151 3.05033 3.05715 3.08555 3.10053 Alpha virt. eigenvalues -- 3.10974 3.13127 3.14666 3.17988 3.18485 Alpha virt. eigenvalues -- 3.20223 3.26974 3.27975 3.29439 3.32137 Alpha virt. eigenvalues -- 3.32665 3.34310 3.34869 3.35548 3.37355 Alpha virt. eigenvalues -- 3.40085 3.42622 3.44046 3.46491 3.47117 Alpha virt. eigenvalues -- 3.48157 3.48251 3.50630 3.52660 3.55838 Alpha virt. eigenvalues -- 3.56687 3.58258 3.59463 3.60407 3.62223 Alpha virt. eigenvalues -- 3.66198 3.66504 3.68821 3.72202 3.76337 Alpha virt. eigenvalues -- 3.77444 3.78397 3.83005 3.84453 3.85332 Alpha virt. eigenvalues -- 3.89197 3.92896 3.93474 3.95772 3.99273 Alpha virt. eigenvalues -- 4.06412 4.09140 4.14910 4.20616 4.27043 Alpha virt. eigenvalues -- 4.34393 4.37808 4.53556 4.54322 4.75349 Alpha virt. eigenvalues -- 4.80936 4.97482 5.00118 5.04647 5.07141 Alpha virt. eigenvalues -- 5.07837 5.12511 5.27438 5.32564 5.43969 Alpha virt. eigenvalues -- 5.53026 5.58561 5.73831 5.96173 6.11703 Alpha virt. eigenvalues -- 6.82545 6.83137 6.91207 6.94134 7.02429 Alpha virt. eigenvalues -- 7.05764 7.23926 7.28484 7.29271 7.33688 Alpha virt. eigenvalues -- 23.67737 23.96752 24.00887 24.02438 24.08680 Alpha virt. eigenvalues -- 24.09855 24.15163 24.18781 35.70017 49.98457 Alpha virt. eigenvalues -- 50.04518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.570103 -0.021359 -0.014786 -0.069554 -0.089189 0.030955 2 C -0.021359 4.798990 0.402772 0.442807 -0.085398 -0.034457 3 O -0.014786 0.402772 8.303424 0.015840 -0.449808 0.251510 4 N -0.069554 0.442807 0.015840 6.622138 0.009696 -0.081565 5 C -0.089189 -0.085398 -0.449808 0.009696 7.212142 -0.117487 6 C 0.030955 -0.034457 0.251510 -0.081565 -0.117487 7.733554 7 C 0.009108 0.013478 0.137598 0.090423 -0.607289 -1.377454 8 C 0.004201 -0.009664 0.007308 -0.016937 -0.637346 0.231977 9 O -0.000007 0.000264 0.000016 0.000732 -0.006804 0.071065 10 H 0.000006 -0.000003 0.000006 -0.000048 0.005480 -0.023167 11 C 0.004732 0.016312 0.008811 0.100422 0.168245 -0.583243 12 C -0.016545 -0.094333 -0.078010 -0.104820 -0.028883 -0.592936 13 H -0.000465 0.006337 0.000059 0.000726 -0.050633 0.022708 14 H 0.000020 0.000031 -0.000010 -0.000677 0.042241 -0.021749 15 H 0.000254 0.001879 -0.000021 -0.000592 0.039708 -0.020985 16 H -0.000839 0.004492 -0.008770 -0.002209 -0.131614 0.493890 17 H 0.025031 -0.041621 0.007642 0.365179 -0.080990 0.020855 18 H 0.390635 -0.014739 0.000296 -0.000532 -0.006596 -0.000246 19 H 0.427787 -0.082510 0.005755 0.001180 0.030863 0.004968 20 H 0.390565 -0.014640 0.000295 -0.000487 -0.006526 -0.000293 7 8 9 10 11 12 1 C 0.009108 0.004201 -0.000007 0.000006 0.004732 -0.016545 2 C 0.013478 -0.009664 0.000264 -0.000003 0.016312 -0.094333 3 O 0.137598 0.007308 0.000016 0.000006 0.008811 -0.078010 4 N 0.090423 -0.016937 0.000732 -0.000048 0.100422 -0.104820 5 C -0.607289 -0.637346 -0.006804 0.005480 0.168245 -0.028883 6 C -1.377454 0.231977 0.071065 -0.023167 -0.583243 -0.592936 7 C 8.860409 0.098169 -0.116423 -0.058837 0.353443 -1.614642 8 C 0.098169 5.637963 0.435251 -0.013453 -0.237890 0.632909 9 O -0.116423 0.435251 8.158742 0.277310 -0.320584 -0.004474 10 H -0.058837 -0.013453 0.277310 0.411683 0.085511 -0.001369 11 C 0.353443 -0.237890 -0.320584 0.085511 6.226039 -0.307489 12 C -1.614642 0.632909 -0.004474 -0.001369 -0.307489 8.673468 13 H 0.000139 0.007395 -0.000608 0.000035 -0.078002 0.430407 14 H 0.028832 -0.109125 0.003215 -0.000125 0.504733 -0.097322 15 H 0.480791 -0.149911 -0.005376 0.008025 0.006317 -0.014872 16 H -0.033808 0.032550 -0.000552 -0.000088 -0.011966 -0.001237 17 H 0.006456 0.001359 -0.000006 0.000001 0.003501 0.003682 18 H 0.000802 -0.000055 0.000000 0.000000 0.000190 0.002126 19 H -0.000391 -0.000135 0.000000 -0.000000 -0.001982 -0.016923 20 H 0.000827 -0.000054 0.000000 0.000000 0.000189 0.002208 13 14 15 16 17 18 1 C -0.000465 0.000020 0.000254 -0.000839 0.025031 0.390635 2 C 0.006337 0.000031 0.001879 0.004492 -0.041621 -0.014739 3 O 0.000059 -0.000010 -0.000021 -0.008770 0.007642 0.000296 4 N 0.000726 -0.000677 -0.000592 -0.002209 0.365179 -0.000532 5 C -0.050633 0.042241 0.039708 -0.131614 -0.080990 -0.006596 6 C 0.022708 -0.021749 -0.020985 0.493890 0.020855 -0.000246 7 C 0.000139 0.028832 0.480791 -0.033808 0.006456 0.000802 8 C 0.007395 -0.109125 -0.149911 0.032550 0.001359 -0.000055 9 O -0.000608 0.003215 -0.005376 -0.000552 -0.000006 0.000000 10 H 0.000035 -0.000125 0.008025 -0.000088 0.000001 0.000000 11 C -0.078002 0.504733 0.006317 -0.011966 0.003501 0.000190 12 C 0.430407 -0.097322 -0.014872 -0.001237 0.003682 0.002126 13 H 0.547975 -0.005831 0.000082 -0.000371 0.009330 0.000001 14 H -0.005831 0.543695 -0.000327 0.000092 -0.000051 0.000000 15 H 0.000082 -0.000327 0.553123 -0.005262 0.000025 0.000000 16 H -0.000371 0.000092 -0.005262 0.516892 -0.000179 0.000006 17 H 0.009330 -0.000051 0.000025 -0.000179 0.413136 -0.000511 18 H 0.000001 0.000000 0.000000 0.000006 -0.000511 0.527395 19 H 0.000014 -0.000000 -0.000000 0.000031 0.004946 -0.024574 20 H 0.000001 0.000000 0.000000 0.000006 -0.000519 -0.026939 19 20 1 C 0.427787 0.390565 2 C -0.082510 -0.014640 3 O 0.005755 0.000295 4 N 0.001180 -0.000487 5 C 0.030863 -0.006526 6 C 0.004968 -0.000293 7 C -0.000391 0.000827 8 C -0.000135 -0.000054 9 O 0.000000 0.000000 10 H -0.000000 0.000000 11 C -0.001982 0.000189 12 C -0.016923 0.002208 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 0.004946 -0.000519 18 H -0.024574 -0.026939 19 H 0.537061 -0.024620 20 H -0.024620 0.527386 Mulliken charges: 1 1 C -0.640654 2 C 0.711361 3 O -0.589923 4 N -0.371721 5 C 0.790188 6 C -0.007899 7 C -0.271629 8 C 0.085487 9 O -0.491762 10 H 0.309034 11 C 0.062712 12 C -0.770941 13 H 0.110701 14 H 0.112358 15 H 0.107140 16 H 0.148938 17 H 0.262735 18 H 0.152741 19 H 0.138530 20 H 0.152602 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196780 2 C 0.711361 3 O -0.589923 4 N -0.108986 5 C 0.790188 6 C 0.141040 7 C -0.164489 8 C 0.085487 9 O -0.182728 11 C 0.175070 12 C -0.660241 Electronic spatial extent (au): = 2249.3672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0989 Y= 3.3786 Z= -0.0050 Tot= 3.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2119 YY= -58.9817 ZZ= -68.2251 XY= -19.4932 XZ= 0.0235 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2610 YY= 3.4912 ZZ= -5.7522 XY= -19.4932 XZ= 0.0235 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7076 YYY= 12.8320 ZZZ= 0.0214 XYY= 28.2576 XXY= -0.9367 XXZ= -0.0042 XZZ= -6.9755 YZZ= -1.9858 YYZ= -0.0305 XYZ= -0.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2310.9392 YYYY= -406.3071 ZZZZ= -81.5622 XXXY= -226.1342 XXXZ= 0.2628 YYYX= -58.7392 YYYZ= 0.0125 ZZZX= -0.0609 ZZZY= -0.0047 XXYY= -437.7448 XXZZ= -420.2950 YYZZ= -96.1783 XXYZ= 0.0728 YYXZ= 0.1267 ZZXY= -1.1136 N-N= 5.712082102947D+02 E-N=-2.346287724244D+03 KE= 5.135888048931D+02 B after Tr= -0.129234 -0.264666 0.031488 Rot= 0.999849 0.004917 -0.004861 0.015971 Ang= 1.99 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=1.51404284 B2=1.22929331 B3=1.36319118 B4=1.41422329 B5=1.39688641 B6=1.39220384 B7=1.39087298 B8=1.37132127 B9=0.96556337 B10=1.39343279 B11=1.40019414 B12=1.08441555 B13=1.08286382 B14=1.08468373 B15=1.0777193 B16=1.00908844 B17=1.09132223 B18=1.08944579 B19=1.09126217 A1=121.19492566 A2=123.66603844 A3=129.61505638 A4=124.03453505 A5=120.08550868 A6=120.70064733 A7=122.91245485 A8=109.87591069 A9=117.6076943 A10=117.21164661 A11=119.72985146 A12=119.60896666 A13=119.32320296 A14=119.79678915 A15=114.64753873 A16=108.62586106 A17=113.82286753 A18=108.62715678 D1=179.98490654 D2=-0.0225372 D3=0.15838263 D4=179.98066553 D5=0.00154124 D6=-179.99220911 D7=-0.09518412 D8=179.914052 D9=-179.86087098 D10=0.0191268 D11=-0.01042048 D12=-179.99765355 D13=-0.020561 D14=-179.89766344 D15=58.70008623 D16=-179.72482561 D17=-58.1339136 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\\0,1\C,-0.1758051223,-0.104887 7296,-0.0928297761\C,0.1017101051,0.2340051532,1.3564675185\O,1.162657 7948,0.7531771362,1.6970735938\N,-0.9001588224,-0.0786735164,2.2263990 644\C,-0.9662995684,0.1004875866,3.627667847\C,0.0554419993,0.66849631 33,4.392325872\C,-0.0973334032,0.8059747927,5.7692757213\C,-1.26223412 99,0.3824740987,6.4002916621\O,-1.4607712953,0.4960867286,7.7524000851 \H,-0.6868663695,0.8999561779,8.1650418924\C,-2.2850010468,-0.18490845 61,5.6428751254\C,-2.134827961,-0.3224809291,4.2727900423\H,-2.9380643 377,-0.7656244649,3.6945234879\H,-3.192824048,-0.5153678692,6.13200499 62\H,0.7039095556,1.2487828448,6.3510570729\H,0.9620913825,0.999830070 2,3.9130725815\H,-1.7196170681,-0.5020548349,1.8171364129\H,0.59630064 3,-0.7914221588,-0.4442659307\H,-1.1532866907,-0.5560204407,-0.2598662 385\H,-0.1008585567,0.8087011882,-0.6849373821\\Version=ES64L-G16RevC. 01\State=1-A\HF=-515.6647208\RMSD=9.873e-09\RMSF=6.172e-06\Dipole=-1.1 664959,-0.5606635,-0.3055718\Quadrupole=-4.7075113,-2.5657354,7.273246 6,1.5491855,11.5743502,6.8394754\PG=C01 [X(C8H9N1O2)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 3 hours 15 minutes 48.3 seconds. Elapsed time: 0 days 3 hours 16 minutes 23.4 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 13:54:17 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-1704971/33031/Gau-1407381.chk" ---------------------- C8H9O2N aceetaminophen ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1758051223,-0.1048877296,-0.0928297761 C,0,0.1017101051,0.2340051532,1.3564675185 O,0,1.1626577948,0.7531771362,1.6970735938 N,0,-0.9001588224,-0.0786735164,2.2263990644 C,0,-0.9662995684,0.1004875866,3.627667847 C,0,0.0554419993,0.6684963133,4.392325872 C,0,-0.0973334032,0.8059747927,5.7692757213 C,0,-1.2622341299,0.3824740987,6.4002916621 O,0,-1.4607712953,0.4960867286,7.7524000851 H,0,-0.6868663695,0.8999561779,8.1650418924 C,0,-2.2850010468,-0.1849084561,5.6428751254 C,0,-2.134827961,-0.3224809291,4.2727900423 H,0,-2.9380643377,-0.7656244649,3.6945234879 H,0,-3.192824048,-0.5153678692,6.1320049962 H,0,0.7039095556,1.2487828448,6.3510570729 H,0,0.9620913825,0.9998300702,3.9130725815 H,0,-1.7196170681,-0.5020548349,1.8171364129 H,0,0.596300643,-0.7914221588,-0.4442659307 H,0,-1.1532866907,-0.5560204407,-0.2598662385 H,0,-0.1008585567,0.8087011882,-0.6849373821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2293 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3632 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4142 calculate D2E/DX2 analytically ! ! R8 R(4,17) 1.0091 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3969 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) 1.0777 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) 1.3851 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0829 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.6259 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.8229 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.6272 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.9602 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.6584 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.9718 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1949 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.139 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 123.666 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 129.6151 calculate D2E/DX2 analytically ! ! A11 A(2,4,17) 115.7374 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 114.6475 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.0345 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2116 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 118.7538 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0855 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 119.7968 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 120.1177 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.7006 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 119.3232 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 119.9761 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 122.9125 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 119.4799 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 117.6077 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 109.8759 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 119.902 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 119.609 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.489 calculate D2E/DX2 analytically ! ! A29 A(5,12,11) 121.0782 calculate D2E/DX2 analytically ! ! A30 A(5,12,13) 119.7299 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 119.192 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 58.7001 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,4) -121.286 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -179.7248 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,4) 0.2891 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -58.1339 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,4) 121.88 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 179.9632 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,17) 0.0198 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,5) -0.0225 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,17) -179.966 calculate D2E/DX2 analytically ! ! D11 D(2,4,5,6) 0.1584 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,12) -179.8609 calculate D2E/DX2 analytically ! ! D13 D(17,4,5,6) -179.8977 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,12) 0.0831 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,7) 179.9807 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,16) -0.0206 calculate D2E/DX2 analytically ! ! D17 D(12,5,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(12,5,6,16) 179.999 calculate D2E/DX2 analytically ! ! D19 D(4,5,12,11) -179.9837 calculate D2E/DX2 analytically ! ! D20 D(4,5,12,13) 0.0191 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,11) -0.0019 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,13) -179.9991 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.0015 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,15) -179.9977 calculate D2E/DX2 analytically ! ! D25 D(16,6,7,8) -179.9972 calculate D2E/DX2 analytically ! ! D26 D(16,6,7,15) 0.0036 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -179.9922 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) -0.0016 calculate D2E/DX2 analytically ! ! D29 D(15,7,8,9) 0.007 calculate D2E/DX2 analytically ! ! D30 D(15,7,8,11) 179.9976 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) -0.0952 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,10) 179.9141 calculate D2E/DX2 analytically ! ! D33 D(7,8,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(7,8,11,14) 179.9985 calculate D2E/DX2 analytically ! ! D35 D(9,8,11,12) 179.991 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,14) -0.0104 calculate D2E/DX2 analytically ! ! D37 D(8,11,12,5) 0.0018 calculate D2E/DX2 analytically ! ! D38 D(8,11,12,13) 179.999 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,5) -179.9967 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,13) 0.0005 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 -0.175805 -0.104888 -0.092830 2 6 0 0.101710 0.234005 1.356468 3 8 0 1.162658 0.753177 1.697074 4 7 0 -0.900159 -0.078674 2.226399 5 6 0 -0.966300 0.100488 3.627668 6 6 0 0.055442 0.668496 4.392326 7 6 0 -0.097333 0.805975 5.769276 8 6 0 -1.262234 0.382474 6.400292 9 8 0 -1.460771 0.496087 7.752400 10 1 0 -0.686866 0.899956 8.165042 11 6 0 -2.285001 -0.184908 5.642875 12 6 0 -2.134828 -0.322481 4.272790 13 1 0 -2.938064 -0.765624 3.694523 14 1 0 -3.192824 -0.515368 6.132005 15 1 0 0.703910 1.248783 6.351057 16 1 0 0.962091 0.999830 3.913073 17 1 0 -1.719617 -0.502055 1.817136 18 1 0 0.596301 -0.791422 -0.444266 19 1 0 -1.153287 -0.556020 -0.259866 20 1 0 -0.100859 0.808701 -0.684937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514043 0.000000 3 O 2.394058 1.229293 0.000000 4 N 2.429856 1.363191 2.286345 0.000000 5 C 3.809090 2.513329 2.947144 1.414223 0.000000 6 C 4.557216 3.067142 2.915044 2.482473 1.396886 7 C 5.932968 4.454172 4.263003 3.738864 2.416464 8 C 6.601400 5.227098 5.304506 4.214871 2.802595 9 O 7.972449 6.589233 6.604200 5.584024 4.173058 10 H 8.334467 6.886365 6.728811 6.022515 4.615734 11 C 6.111745 4.923938 5.323129 3.688005 2.425177 12 C 4.789964 3.717084 4.320274 2.402408 1.400194 13 H 4.733993 3.963079 4.807545 2.603910 2.154641 14 H 6.929608 5.849895 6.344135 4.549810 3.407109 15 H 6.643041 5.132090 4.702727 4.620387 3.394853 16 H 4.308418 2.804099 2.238686 2.734230 2.146850 17 H 2.487784 2.017730 3.146034 1.009088 2.051480 18 H 1.091322 2.130437 2.700349 3.143223 4.451726 19 H 1.089446 2.193557 3.302607 2.544297 3.947010 20 H 1.091262 2.130409 2.696949 3.146775 4.455235 6 7 8 9 10 6 C 0.000000 7 C 1.392204 0.000000 8 C 2.418679 1.390873 0.000000 9 O 3.690356 2.426474 1.371321 0.000000 10 H 3.852010 2.469024 1.926961 0.965563 0.000000 11 C 2.787444 2.404936 1.393433 2.364996 3.176837 12 C 2.406991 2.768441 2.405129 3.637594 4.329038 13 H 3.391859 3.852827 3.383448 4.498963 5.275186 14 H 3.870304 3.385200 2.145991 2.578513 3.523664 15 H 2.143332 1.084684 2.149101 2.686291 2.312245 16 H 1.077719 2.146031 3.393378 4.567763 4.561609 17 H 3.339555 4.467902 4.690086 6.024172 6.582409 18 H 5.080995 6.452976 7.188891 8.548366 8.867213 19 H 4.960177 6.270616 6.726838 8.086896 8.562505 20 H 5.081603 6.454215 7.192422 8.551944 8.869829 11 12 13 14 15 11 C 0.000000 12 C 1.385139 0.000000 13 H 2.135368 1.084416 0.000000 14 H 1.082864 2.147846 2.463503 0.000000 15 H 3.389776 3.853115 4.937508 4.283077 0.000000 16 H 3.865156 3.386564 4.286701 4.948011 2.464225 17 H 3.880273 2.496974 2.253589 4.559452 5.430962 18 H 6.761882 5.470794 5.442608 7.594802 7.095804 19 H 6.021699 4.643591 4.343566 6.709499 7.100056 20 H 6.767492 5.476830 5.450497 7.601586 7.095530 16 17 18 19 20 16 H 0.000000 17 H 3.720237 0.000000 18 H 4.725335 3.249792 0.000000 19 H 4.930407 2.153505 1.774957 0.000000 20 H 4.723144 3.255585 1.761916 1.775037 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967586 0.469990 -0.000267 2 6 0 -2.614858 -0.210049 0.000234 3 8 0 -2.518292 -1.435542 0.002132 4 7 0 -1.543166 0.632426 -0.001257 5 6 0 -0.160952 0.333242 -0.000587 6 6 0 0.358286 -0.963555 -0.001318 7 6 0 1.736032 -1.163672 -0.000975 8 6 0 2.610676 -0.082226 0.000127 9 8 0 3.974353 -0.226819 0.000349 10 1 0 4.205055 -1.164416 0.001149 11 6 0 2.098734 1.213756 0.000859 12 6 0 0.728267 1.414830 0.000484 13 1 0 0.342385 2.428266 0.001078 14 1 0 2.777789 2.057247 0.001742 15 1 0 2.125788 -2.175911 -0.001590 16 1 0 -0.310872 -1.808366 -0.002129 17 1 0 -1.760440 1.617845 -0.002222 18 1 0 -4.519942 0.147921 0.884130 19 1 0 -3.913109 1.558053 -0.006799 20 1 0 -4.524591 0.137387 -0.877749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6319314 0.5439356 0.4744739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 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 571.2082102947 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 -3.967586 0.469990 -0.000267 2 C 2 1.9255 1.100 -2.614858 -0.210049 0.000234 3 O 3 1.7500 1.100 -2.518292 -1.435542 0.002132 4 N 4 1.8300 1.100 -1.543166 0.632426 -0.001257 5 C 5 1.9255 1.100 -0.160952 0.333242 -0.000587 6 C 6 1.9255 1.100 0.358286 -0.963555 -0.001318 7 C 7 1.9255 1.100 1.736032 -1.163672 -0.000975 8 C 8 1.9255 1.100 2.610676 -0.082226 0.000127 9 O 9 1.7500 1.100 3.974353 -0.226819 0.000349 10 H 10 1.4430 1.100 4.205055 -1.164416 0.001149 11 C 11 1.9255 1.100 2.098734 1.213756 0.000859 12 C 12 1.9255 1.100 0.728267 1.414830 0.000484 13 H 13 1.4430 1.100 0.342385 2.428266 0.001078 14 H 14 1.4430 1.100 2.777789 2.057247 0.001742 15 H 15 1.4430 1.100 2.125788 -2.175911 -0.001590 16 H 16 1.4430 1.100 -0.310872 -1.808366 -0.002129 17 H 17 1.4430 1.100 -1.760440 1.617845 -0.002222 18 H 18 1.4430 1.100 -4.519942 0.147921 0.884130 19 H 19 1.4430 1.100 -3.913109 1.558053 -0.006799 20 H 20 1.4430 1.100 -4.524591 0.137387 -0.877749 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33031/Gau-1407381.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8537907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 976 540. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1277 8. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -515.664720790 A.U. after 1 cycles NFock= 1 Conv=0.82D-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 0.21674308D+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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.97D-14 1.59D-09 XBig12= 1.93D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.97D-14 1.59D-09 XBig12= 3.40D+01 1.50D+00. 60 vectors produced by pass 2 Test12= 1.97D-14 1.59D-09 XBig12= 3.41D-01 8.67D-02. 60 vectors produced by pass 3 Test12= 1.97D-14 1.59D-09 XBig12= 1.33D-03 5.84D-03. 60 vectors produced by pass 4 Test12= 1.97D-14 1.59D-09 XBig12= 2.89D-06 1.75D-04. 56 vectors produced by pass 5 Test12= 1.97D-14 1.59D-09 XBig12= 6.19D-09 7.42D-06. 23 vectors produced by pass 6 Test12= 1.97D-14 1.59D-09 XBig12= 1.17D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 1.97D-14 1.59D-09 XBig12= 1.33D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.66D-15 Solved reduced A of dimension 382 with 63 vectors. Isotropic polarizability for W= 0.000000 154.20 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 -- -19.16228 -19.10234 -14.36295 -10.28823 -10.24133 Alpha occ. eigenvalues -- -10.22580 -10.18658 -10.18176 -10.18086 -10.18083 Alpha occ. eigenvalues -- -10.17683 -1.07028 -1.05265 -0.95352 -0.86168 Alpha occ. eigenvalues -- -0.77105 -0.76441 -0.72824 -0.64606 -0.64122 Alpha occ. eigenvalues -- -0.58331 -0.55758 -0.55000 -0.49697 -0.47574 Alpha occ. eigenvalues -- -0.46343 -0.45327 -0.43712 -0.43059 -0.42489 Alpha occ. eigenvalues -- -0.42034 -0.40365 -0.39667 -0.39112 -0.35652 Alpha occ. eigenvalues -- -0.35595 -0.30475 -0.27236 -0.27014 -0.22066 Alpha virt. eigenvalues -- -0.02693 -0.02434 -0.00075 0.00604 0.02231 Alpha virt. eigenvalues -- 0.02496 0.02979 0.04128 0.04402 0.05009 Alpha virt. eigenvalues -- 0.05605 0.06347 0.06849 0.07748 0.08220 Alpha virt. eigenvalues -- 0.08952 0.09059 0.09819 0.11397 0.11881 Alpha virt. eigenvalues -- 0.12822 0.13352 0.13503 0.14172 0.14394 Alpha virt. eigenvalues -- 0.15024 0.15442 0.15903 0.15938 0.16846 Alpha virt. eigenvalues -- 0.17709 0.18251 0.19235 0.19561 0.20011 Alpha virt. eigenvalues -- 0.20403 0.20779 0.21571 0.22288 0.22568 Alpha virt. eigenvalues -- 0.23082 0.23154 0.24713 0.24947 0.25242 Alpha virt. eigenvalues -- 0.26163 0.26626 0.26761 0.27032 0.27899 Alpha virt. eigenvalues -- 0.28357 0.28672 0.29668 0.30453 0.31103 Alpha virt. eigenvalues -- 0.32234 0.33455 0.33549 0.35215 0.35730 Alpha virt. eigenvalues -- 0.36881 0.38079 0.40527 0.40988 0.41946 Alpha virt. eigenvalues -- 0.45241 0.46495 0.46888 0.49274 0.49401 Alpha virt. eigenvalues -- 0.50449 0.51852 0.52090 0.52336 0.53249 Alpha virt. eigenvalues -- 0.54290 0.54390 0.55373 0.55426 0.57597 Alpha virt. eigenvalues -- 0.58304 0.58966 0.60576 0.61261 0.61685 Alpha virt. eigenvalues -- 0.62444 0.63524 0.64380 0.65653 0.66253 Alpha virt. eigenvalues -- 0.66407 0.68027 0.68957 0.69433 0.71043 Alpha virt. eigenvalues -- 0.72026 0.73581 0.74620 0.75706 0.77191 Alpha virt. eigenvalues -- 0.77256 0.77422 0.78155 0.79105 0.80319 Alpha virt. eigenvalues -- 0.82376 0.82852 0.83517 0.84099 0.85021 Alpha virt. eigenvalues -- 0.86078 0.86882 0.88494 0.89360 0.90367 Alpha virt. eigenvalues -- 0.93417 0.96185 0.97512 1.00007 1.03252 Alpha virt. eigenvalues -- 1.03577 1.06326 1.06856 1.08856 1.09946 Alpha virt. eigenvalues -- 1.10738 1.12039 1.13084 1.13287 1.14499 Alpha virt. eigenvalues -- 1.14712 1.17535 1.17967 1.18558 1.21723 Alpha virt. eigenvalues -- 1.22710 1.23026 1.28269 1.28281 1.29499 Alpha virt. eigenvalues -- 1.30789 1.31681 1.31798 1.34665 1.35710 Alpha virt. eigenvalues -- 1.36693 1.38647 1.39813 1.41623 1.44908 Alpha virt. eigenvalues -- 1.45028 1.51542 1.51851 1.52487 1.54449 Alpha virt. eigenvalues -- 1.56352 1.58927 1.60354 1.62352 1.63895 Alpha virt. eigenvalues -- 1.67795 1.70276 1.71214 1.72850 1.75364 Alpha virt. eigenvalues -- 1.75670 1.77821 1.78081 1.79354 1.82187 Alpha virt. eigenvalues -- 1.86225 1.90727 1.91591 1.92769 1.95241 Alpha virt. eigenvalues -- 1.96593 1.99794 2.00864 2.02044 2.09982 Alpha virt. eigenvalues -- 2.13342 2.13508 2.17111 2.20349 2.24743 Alpha virt. eigenvalues -- 2.28208 2.29863 2.32194 2.33827 2.34638 Alpha virt. eigenvalues -- 2.35450 2.38099 2.43206 2.49416 2.52851 Alpha virt. eigenvalues -- 2.59480 2.60889 2.62110 2.62617 2.65559 Alpha virt. eigenvalues -- 2.66620 2.69213 2.71092 2.75113 2.77493 Alpha virt. eigenvalues -- 2.78671 2.80529 2.80886 2.81762 2.83979 Alpha virt. eigenvalues -- 2.86082 2.86153 2.86238 2.90143 2.96260 Alpha virt. eigenvalues -- 3.00151 3.05033 3.05715 3.08555 3.10053 Alpha virt. eigenvalues -- 3.10974 3.13127 3.14666 3.17988 3.18485 Alpha virt. eigenvalues -- 3.20223 3.26974 3.27975 3.29439 3.32137 Alpha virt. eigenvalues -- 3.32665 3.34310 3.34869 3.35548 3.37355 Alpha virt. eigenvalues -- 3.40085 3.42622 3.44046 3.46491 3.47117 Alpha virt. eigenvalues -- 3.48157 3.48251 3.50630 3.52660 3.55838 Alpha virt. eigenvalues -- 3.56687 3.58258 3.59463 3.60407 3.62223 Alpha virt. eigenvalues -- 3.66198 3.66504 3.68821 3.72202 3.76337 Alpha virt. eigenvalues -- 3.77444 3.78397 3.83005 3.84453 3.85332 Alpha virt. eigenvalues -- 3.89197 3.92896 3.93474 3.95772 3.99273 Alpha virt. eigenvalues -- 4.06412 4.09140 4.14910 4.20616 4.27043 Alpha virt. eigenvalues -- 4.34393 4.37808 4.53556 4.54322 4.75349 Alpha virt. eigenvalues -- 4.80936 4.97482 5.00118 5.04647 5.07141 Alpha virt. eigenvalues -- 5.07837 5.12511 5.27438 5.32564 5.43969 Alpha virt. eigenvalues -- 5.53026 5.58561 5.73831 5.96173 6.11703 Alpha virt. eigenvalues -- 6.82545 6.83137 6.91207 6.94134 7.02429 Alpha virt. eigenvalues -- 7.05764 7.23926 7.28484 7.29271 7.33688 Alpha virt. eigenvalues -- 23.67737 23.96752 24.00887 24.02438 24.08680 Alpha virt. eigenvalues -- 24.09855 24.15163 24.18781 35.70017 49.98457 Alpha virt. eigenvalues -- 50.04518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.570104 -0.021359 -0.014786 -0.069554 -0.089189 0.030955 2 C -0.021359 4.798989 0.402772 0.442807 -0.085397 -0.034457 3 O -0.014786 0.402772 8.303425 0.015840 -0.449808 0.251510 4 N -0.069554 0.442807 0.015840 6.622137 0.009696 -0.081565 5 C -0.089189 -0.085397 -0.449808 0.009696 7.212143 -0.117487 6 C 0.030955 -0.034457 0.251510 -0.081565 -0.117487 7.733555 7 C 0.009108 0.013478 0.137598 0.090423 -0.607290 -1.377453 8 C 0.004201 -0.009664 0.007308 -0.016937 -0.637346 0.231977 9 O -0.000007 0.000264 0.000016 0.000732 -0.006804 0.071065 10 H 0.000006 -0.000003 0.000006 -0.000048 0.005480 -0.023167 11 C 0.004732 0.016312 0.008811 0.100422 0.168245 -0.583243 12 C -0.016545 -0.094333 -0.078010 -0.104820 -0.028883 -0.592937 13 H -0.000465 0.006337 0.000059 0.000726 -0.050633 0.022708 14 H 0.000020 0.000031 -0.000010 -0.000677 0.042241 -0.021749 15 H 0.000254 0.001879 -0.000021 -0.000592 0.039708 -0.020985 16 H -0.000839 0.004492 -0.008770 -0.002209 -0.131614 0.493890 17 H 0.025031 -0.041621 0.007642 0.365179 -0.080990 0.020855 18 H 0.390635 -0.014739 0.000296 -0.000532 -0.006596 -0.000246 19 H 0.427787 -0.082510 0.005755 0.001180 0.030863 0.004968 20 H 0.390565 -0.014640 0.000295 -0.000487 -0.006526 -0.000293 7 8 9 10 11 12 1 C 0.009108 0.004201 -0.000007 0.000006 0.004732 -0.016545 2 C 0.013478 -0.009664 0.000264 -0.000003 0.016312 -0.094333 3 O 0.137598 0.007308 0.000016 0.000006 0.008811 -0.078010 4 N 0.090423 -0.016937 0.000732 -0.000048 0.100422 -0.104820 5 C -0.607290 -0.637346 -0.006804 0.005480 0.168245 -0.028883 6 C -1.377453 0.231977 0.071065 -0.023167 -0.583243 -0.592937 7 C 8.860409 0.098169 -0.116423 -0.058837 0.353443 -1.614642 8 C 0.098169 5.637963 0.435251 -0.013453 -0.237890 0.632909 9 O -0.116423 0.435251 8.158742 0.277310 -0.320584 -0.004474 10 H -0.058837 -0.013453 0.277310 0.411683 0.085511 -0.001369 11 C 0.353443 -0.237890 -0.320584 0.085511 6.226039 -0.307490 12 C -1.614642 0.632909 -0.004474 -0.001369 -0.307490 8.673469 13 H 0.000139 0.007395 -0.000608 0.000035 -0.078002 0.430407 14 H 0.028832 -0.109125 0.003215 -0.000125 0.504733 -0.097322 15 H 0.480791 -0.149911 -0.005376 0.008025 0.006317 -0.014872 16 H -0.033808 0.032550 -0.000552 -0.000088 -0.011966 -0.001237 17 H 0.006456 0.001359 -0.000006 0.000001 0.003501 0.003682 18 H 0.000802 -0.000055 0.000000 0.000000 0.000190 0.002126 19 H -0.000391 -0.000135 0.000000 -0.000000 -0.001982 -0.016923 20 H 0.000827 -0.000054 0.000000 0.000000 0.000189 0.002208 13 14 15 16 17 18 1 C -0.000465 0.000020 0.000254 -0.000839 0.025031 0.390635 2 C 0.006337 0.000031 0.001879 0.004492 -0.041621 -0.014739 3 O 0.000059 -0.000010 -0.000021 -0.008770 0.007642 0.000296 4 N 0.000726 -0.000677 -0.000592 -0.002209 0.365179 -0.000532 5 C -0.050633 0.042241 0.039708 -0.131614 -0.080990 -0.006596 6 C 0.022708 -0.021749 -0.020985 0.493890 0.020855 -0.000246 7 C 0.000139 0.028832 0.480791 -0.033808 0.006456 0.000802 8 C 0.007395 -0.109125 -0.149911 0.032550 0.001359 -0.000055 9 O -0.000608 0.003215 -0.005376 -0.000552 -0.000006 0.000000 10 H 0.000035 -0.000125 0.008025 -0.000088 0.000001 0.000000 11 C -0.078002 0.504733 0.006317 -0.011966 0.003501 0.000190 12 C 0.430407 -0.097322 -0.014872 -0.001237 0.003682 0.002126 13 H 0.547975 -0.005831 0.000082 -0.000371 0.009330 0.000001 14 H -0.005831 0.543695 -0.000327 0.000092 -0.000051 0.000000 15 H 0.000082 -0.000327 0.553123 -0.005262 0.000025 0.000000 16 H -0.000371 0.000092 -0.005262 0.516892 -0.000179 0.000006 17 H 0.009330 -0.000051 0.000025 -0.000179 0.413136 -0.000511 18 H 0.000001 0.000000 0.000000 0.000006 -0.000511 0.527395 19 H 0.000014 -0.000000 -0.000000 0.000031 0.004946 -0.024574 20 H 0.000001 0.000000 0.000000 0.000006 -0.000519 -0.026939 19 20 1 C 0.427787 0.390565 2 C -0.082510 -0.014640 3 O 0.005755 0.000295 4 N 0.001180 -0.000487 5 C 0.030863 -0.006526 6 C 0.004968 -0.000293 7 C -0.000391 0.000827 8 C -0.000135 -0.000054 9 O 0.000000 0.000000 10 H -0.000000 0.000000 11 C -0.001982 0.000189 12 C -0.016923 0.002208 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 0.004946 -0.000519 18 H -0.024574 -0.026939 19 H 0.537061 -0.024620 20 H -0.024620 0.527385 Mulliken charges: 1 1 C -0.640654 2 C 0.711362 3 O -0.589924 4 N -0.371721 5 C 0.790189 6 C -0.007899 7 C -0.271629 8 C 0.085487 9 O -0.491762 10 H 0.309034 11 C 0.062711 12 C -0.770942 13 H 0.110701 14 H 0.112358 15 H 0.107140 16 H 0.148938 17 H 0.262735 18 H 0.152741 19 H 0.138530 20 H 0.152602 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196780 2 C 0.711362 3 O -0.589924 4 N -0.108986 5 C 0.790189 6 C 0.141039 7 C -0.164489 8 C 0.085487 9 O -0.182728 11 C 0.175070 12 C -0.660241 APT charges: 1 1 C -0.088420 2 C 1.540657 3 O -1.064783 4 N -1.091914 5 C 0.423750 6 C -0.059914 7 C -0.175319 8 C 0.766596 9 O -1.020570 10 H 0.354255 11 C -0.133415 12 C -0.024254 13 H 0.054597 14 H 0.065583 15 H 0.047665 16 H 0.139474 17 H 0.239103 18 H 0.015009 19 H -0.003170 20 H 0.015070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061511 2 C 1.540657 3 O -1.064783 4 N -0.852811 5 C 0.423750 6 C 0.079560 7 C -0.127654 8 C 0.766596 9 O -0.666316 11 C -0.067833 12 C 0.030344 Electronic spatial extent (au): = 2249.3672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0989 Y= 3.3786 Z= -0.0050 Tot= 3.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2119 YY= -58.9817 ZZ= -68.2251 XY= -19.4932 XZ= 0.0235 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2610 YY= 3.4912 ZZ= -5.7522 XY= -19.4932 XZ= 0.0235 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7075 YYY= 12.8321 ZZZ= 0.0214 XYY= 28.2576 XXY= -0.9367 XXZ= -0.0042 XZZ= -6.9755 YZZ= -1.9858 YYZ= -0.0305 XYZ= -0.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2310.9389 YYYY= -406.3071 ZZZZ= -81.5622 XXXY= -226.1343 XXXZ= 0.2628 YYYX= -58.7392 YYYZ= 0.0125 ZZZX= -0.0609 ZZZY= -0.0047 XXYY= -437.7449 XXZZ= -420.2949 YYZZ= -96.1783 XXYZ= 0.0728 YYXZ= 0.1267 ZZXY= -1.1136 N-N= 5.712082102947D+02 E-N=-2.346287731975D+03 KE= 5.135888089354D+02 Exact polarizability: 216.626 4.417 157.643 -0.006 0.007 88.323 Approx polarizability: 229.396 5.992 192.686 -0.001 0.010 101.677 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.4446 -0.0011 -0.0009 0.0014 6.5179 7.9466 Low frequencies --- 13.2115 33.2332 69.3400 Diagonal vibrational polarizability: 55.2491376 8.4957692 4020.3168248 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 -- 10.6681 32.1381 69.2488 Red. masses -- 4.4570 1.1086 3.7777 Frc consts -- 0.0003 0.0007 0.0107 IR Inten -- 16.2933 3.2866 3.7393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.05 -0.00 -0.00 0.30 2 6 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.01 3 8 0.00 0.00 0.32 0.00 0.00 0.06 0.00 0.00 -0.07 4 7 -0.00 -0.00 -0.17 0.00 0.00 0.01 -0.00 0.00 -0.13 5 6 -0.00 -0.00 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.16 6 6 0.00 0.00 -0.24 -0.00 0.00 -0.01 -0.00 0.00 -0.13 7 6 0.00 0.00 -0.18 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 8 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 9 8 -0.00 -0.00 0.08 -0.00 -0.00 -0.01 -0.00 -0.00 0.22 10 1 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 0.27 11 6 -0.00 -0.00 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 12 6 -0.00 -0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.15 13 1 -0.00 -0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.19 14 1 -0.00 -0.00 0.30 0.00 -0.00 0.00 0.00 -0.00 -0.01 15 1 0.00 0.00 -0.28 -0.00 -0.00 -0.02 -0.00 -0.00 0.03 16 1 0.00 0.00 -0.38 -0.00 0.00 -0.01 -0.00 0.00 -0.16 17 1 -0.00 -0.00 -0.32 0.00 0.00 -0.03 -0.00 0.00 -0.05 18 1 0.05 0.24 0.05 -0.26 -0.42 -0.37 0.08 -0.25 0.26 19 1 -0.00 -0.00 -0.37 0.00 0.00 0.47 -0.00 0.00 0.60 20 1 -0.05 -0.24 0.05 0.26 0.42 -0.38 -0.07 0.25 0.25 4 5 6 A A A Frequencies -- 154.2272 181.1356 314.2398 Red. masses -- 5.0376 5.2854 7.5982 Frc consts -- 0.0706 0.1022 0.4421 IR Inten -- 15.8152 0.1082 0.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.26 -0.00 0.00 -0.00 -0.12 0.20 0.10 -0.00 2 6 0.08 -0.00 -0.00 -0.00 -0.00 0.10 0.16 0.09 0.00 3 8 0.27 0.01 -0.00 -0.00 -0.00 0.01 0.36 0.11 -0.00 4 7 -0.03 0.15 0.00 -0.00 0.00 0.35 0.08 0.07 0.00 5 6 -0.02 0.17 0.00 0.00 0.00 0.04 -0.04 -0.16 0.00 6 6 -0.11 0.14 0.00 -0.00 0.00 -0.13 -0.09 -0.19 -0.00 7 6 -0.14 0.02 0.00 -0.00 0.00 -0.21 -0.08 -0.13 -0.00 8 6 -0.06 -0.05 0.00 0.00 0.00 -0.08 -0.18 -0.05 -0.00 9 8 -0.07 -0.20 -0.00 -0.00 -0.00 0.26 -0.18 0.21 0.00 10 1 -0.18 -0.22 -0.00 -0.00 -0.00 0.33 0.03 0.26 -0.01 11 6 0.04 -0.01 0.00 0.00 0.00 -0.20 -0.19 -0.06 -0.00 12 6 0.05 0.11 0.00 0.00 0.00 -0.13 -0.14 -0.12 -0.00 13 1 0.14 0.15 0.00 0.00 0.00 -0.14 -0.24 -0.16 -0.00 14 1 0.11 -0.06 -0.00 0.00 0.00 -0.23 -0.18 -0.07 -0.00 15 1 -0.22 -0.01 0.00 -0.00 0.00 -0.25 0.00 -0.10 0.00 16 1 -0.17 0.19 0.00 -0.00 0.00 -0.11 -0.08 -0.19 0.00 17 1 -0.12 0.13 -0.00 -0.00 -0.00 0.42 0.20 0.09 0.00 18 1 0.03 -0.37 0.00 -0.10 0.17 -0.12 0.17 0.15 0.00 19 1 -0.25 -0.25 -0.00 0.00 -0.00 -0.33 0.28 0.10 -0.00 20 1 0.03 -0.37 0.00 0.10 -0.17 -0.12 0.17 0.15 -0.00 7 8 9 A A A Frequencies -- 322.0734 333.0497 375.7486 Red. masses -- 1.0981 4.1860 5.6245 Frc consts -- 0.0671 0.2736 0.4679 IR Inten -- 165.1700 1.4582 1.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.26 0.13 -0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.00 0.09 -0.16 0.00 0.00 -0.00 -0.11 3 8 0.00 0.00 0.00 -0.04 -0.18 0.00 -0.00 0.00 0.01 4 7 0.00 0.00 -0.00 0.05 -0.12 -0.00 0.00 -0.00 -0.20 5 6 -0.00 -0.00 0.00 0.04 0.07 -0.00 -0.00 -0.00 0.27 6 6 -0.00 -0.00 0.01 -0.04 0.07 -0.00 0.00 -0.00 0.21 7 6 -0.00 -0.00 -0.03 -0.08 0.07 0.00 0.00 0.00 -0.19 8 6 -0.00 0.00 0.00 -0.10 0.07 0.00 0.00 0.00 -0.25 9 8 -0.00 0.00 -0.07 -0.13 -0.12 -0.00 -0.00 -0.00 0.17 10 1 -0.00 0.00 0.99 -0.29 -0.16 -0.00 -0.00 -0.00 0.15 11 6 -0.00 -0.00 0.02 -0.02 0.11 0.00 0.00 0.00 -0.22 12 6 -0.00 -0.00 0.00 -0.02 0.12 -0.00 -0.00 0.00 0.23 13 1 -0.00 -0.00 0.02 -0.05 0.11 -0.00 -0.00 -0.00 0.35 14 1 -0.00 -0.00 0.07 0.02 0.08 0.00 -0.00 0.00 -0.27 15 1 0.00 0.00 -0.07 -0.05 0.08 0.00 0.00 0.00 -0.23 16 1 -0.00 -0.00 0.01 -0.09 0.11 -0.00 0.00 -0.00 0.26 17 1 0.00 0.00 -0.01 -0.06 -0.15 0.00 0.00 -0.00 -0.40 18 1 0.00 -0.00 0.00 0.16 0.30 0.00 0.13 -0.11 0.08 19 1 0.00 0.00 0.00 0.56 0.11 0.00 -0.00 0.00 0.18 20 1 -0.00 0.00 0.00 0.16 0.30 -0.00 -0.13 0.11 0.08 10 11 12 A A A Frequencies -- 422.4661 433.1514 510.7037 Red. masses -- 3.0341 3.9465 4.3732 Frc consts -- 0.3191 0.4363 0.6720 IR Inten -- 1.2600 13.8248 40.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.06 -0.01 0.00 -0.03 0.16 -0.00 2 6 0.00 -0.00 -0.01 0.02 -0.06 -0.00 -0.11 -0.11 0.00 3 8 -0.00 -0.00 0.01 -0.09 -0.07 0.00 0.22 -0.09 0.00 4 7 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.20 0.01 -0.00 5 6 -0.00 0.00 0.00 0.03 0.15 0.00 -0.18 0.04 -0.00 6 6 -0.00 -0.00 0.22 -0.08 0.11 0.00 -0.03 0.09 0.00 7 6 0.00 0.00 -0.22 -0.09 -0.16 -0.00 -0.00 0.06 0.00 8 6 -0.00 -0.00 -0.00 -0.03 -0.19 -0.00 0.14 -0.04 -0.00 9 8 0.00 0.00 0.02 0.02 0.24 0.00 0.19 -0.03 0.00 10 1 0.00 0.00 -0.18 0.41 0.34 0.00 0.20 -0.03 0.00 11 6 -0.00 -0.00 0.21 0.04 -0.17 -0.00 -0.03 -0.09 -0.00 12 6 0.00 0.00 -0.20 0.10 0.09 0.00 -0.07 -0.05 0.00 13 1 0.00 0.00 -0.45 0.26 0.15 0.00 0.05 -0.01 0.00 14 1 -0.00 -0.00 0.42 0.21 -0.31 -0.00 -0.12 -0.02 0.00 15 1 -0.00 0.00 -0.45 -0.26 -0.22 -0.00 -0.14 0.01 0.00 16 1 -0.00 -0.00 0.46 -0.22 0.23 -0.00 0.06 0.02 0.00 17 1 -0.00 -0.00 0.03 -0.11 -0.02 -0.00 -0.24 -0.00 0.01 18 1 0.01 -0.01 0.01 0.05 0.01 -0.00 -0.17 0.42 0.01 19 1 -0.00 0.00 0.01 0.09 -0.02 0.00 0.40 0.14 -0.00 20 1 -0.01 0.01 0.01 0.04 0.01 0.00 -0.17 0.43 -0.01 13 14 15 A A A Frequencies -- 522.7779 550.5754 627.9931 Red. masses -- 2.2196 1.3881 5.2621 Frc consts -- 0.3574 0.2479 1.2227 IR Inten -- 54.0997 77.2181 2.1264 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 0.28 -0.13 -0.00 2 6 -0.00 -0.00 -0.06 0.00 0.00 0.09 0.12 0.05 -0.01 3 8 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.17 0.03 0.00 4 7 -0.00 -0.00 -0.02 0.00 -0.00 -0.14 -0.00 0.12 0.00 5 6 -0.00 -0.00 0.21 0.00 -0.00 0.04 -0.15 -0.04 -0.00 6 6 -0.00 0.00 -0.05 0.00 -0.00 0.01 -0.21 -0.02 -0.00 7 6 0.00 0.00 -0.03 0.00 -0.00 -0.01 -0.15 0.17 0.00 8 6 0.00 -0.00 0.22 -0.00 0.00 0.02 0.11 0.04 -0.00 9 8 0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.20 -0.00 0.00 10 1 0.00 0.00 -0.06 -0.00 0.00 0.00 0.17 -0.01 0.00 11 6 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 6 -0.00 -0.00 -0.04 0.00 0.00 0.01 -0.05 -0.18 -0.00 13 1 0.00 0.00 -0.46 0.00 0.00 -0.08 -0.06 -0.18 -0.00 14 1 -0.00 0.00 -0.47 0.00 0.00 -0.09 -0.21 0.14 0.00 15 1 -0.00 0.00 -0.45 0.00 -0.00 -0.06 -0.22 0.14 0.00 16 1 0.00 0.00 -0.44 -0.00 -0.00 -0.05 -0.11 -0.10 0.00 17 1 -0.00 -0.00 -0.19 0.00 0.00 0.93 -0.03 0.11 0.02 18 1 0.09 -0.05 0.04 -0.15 0.07 -0.07 0.36 -0.27 -0.01 19 1 0.00 0.00 0.08 -0.00 -0.00 -0.12 0.08 -0.12 0.01 20 1 -0.09 0.05 0.04 0.15 -0.07 -0.07 0.34 -0.26 0.01 16 17 18 A A A Frequencies -- 633.8438 658.4563 715.3599 Red. masses -- 2.0966 6.4165 3.7628 Frc consts -- 0.4963 1.6391 1.1345 IR Inten -- 10.7898 0.1667 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.14 0.06 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.27 -0.06 -0.06 -0.00 0.00 0.00 0.03 3 8 -0.00 -0.00 -0.12 0.08 -0.06 0.00 0.00 0.00 -0.02 4 7 0.00 0.00 -0.05 -0.00 -0.03 0.00 0.00 -0.00 -0.04 5 6 -0.00 -0.00 0.01 0.04 -0.09 -0.00 -0.00 -0.00 0.29 6 6 -0.00 -0.00 0.03 -0.24 -0.16 -0.00 -0.00 0.00 -0.15 7 6 -0.00 0.00 -0.02 -0.20 0.15 -0.00 -0.00 0.00 0.13 8 6 0.00 0.00 0.03 -0.03 0.09 0.00 0.00 0.00 -0.28 9 8 0.00 0.00 -0.00 -0.07 0.10 0.00 0.00 0.00 0.02 10 1 0.00 -0.00 -0.01 0.03 0.13 0.00 -0.00 -0.00 0.07 11 6 0.00 -0.00 -0.01 0.34 0.15 0.00 0.00 -0.00 0.15 12 6 -0.00 -0.00 0.01 0.30 -0.18 0.00 0.00 -0.00 -0.15 13 1 -0.00 -0.00 -0.00 0.22 -0.21 0.00 0.00 0.00 -0.45 14 1 -0.00 0.00 -0.07 0.36 0.13 0.00 -0.00 -0.00 0.43 15 1 -0.00 0.00 -0.13 -0.07 0.20 0.00 -0.00 -0.00 0.44 16 1 -0.00 -0.00 -0.04 -0.21 -0.19 0.00 -0.00 0.00 -0.38 17 1 -0.00 0.00 -0.69 0.01 -0.03 0.00 0.00 -0.00 -0.14 18 1 -0.35 0.19 -0.14 -0.19 0.17 0.01 -0.03 0.01 -0.01 19 1 0.00 -0.00 -0.21 0.04 0.05 0.00 0.00 -0.00 -0.01 20 1 0.36 -0.19 -0.14 -0.20 0.17 -0.01 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 801.7803 816.0935 844.2548 Red. masses -- 5.2048 1.2600 1.7401 Frc consts -- 1.9714 0.4944 0.7307 IR Inten -- 42.3312 0.3816 111.1472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 3 8 0.06 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 7 0.21 -0.22 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 5 6 0.12 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.12 6 6 -0.18 -0.06 -0.00 -0.00 0.00 0.05 0.00 0.00 -0.07 7 6 -0.17 -0.02 -0.00 -0.00 -0.00 0.08 0.00 0.00 -0.11 8 6 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.14 9 8 0.25 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 10 1 0.21 -0.05 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.04 11 6 -0.10 0.08 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.08 12 6 -0.12 0.19 0.00 0.00 0.00 -0.08 0.00 -0.00 -0.08 13 1 -0.28 0.13 0.00 -0.00 -0.00 0.50 0.00 -0.00 0.43 14 1 -0.11 0.09 0.00 -0.00 -0.00 0.54 -0.00 -0.00 0.44 15 1 -0.27 -0.06 0.00 0.00 0.00 -0.52 -0.00 -0.00 0.61 16 1 -0.40 0.11 0.00 0.00 0.00 -0.40 -0.00 -0.00 0.43 17 1 0.25 -0.22 0.00 0.00 0.00 0.04 0.00 -0.00 -0.02 18 1 -0.10 -0.04 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.33 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 20 1 -0.10 -0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 865.2352 946.7550 963.6277 Red. masses -- 5.6830 1.3435 1.3254 Frc consts -- 2.5067 0.7095 0.7251 IR Inten -- 8.4210 0.8973 1.2305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 8 0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 7 0.16 -0.21 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 5 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.01 6 6 0.08 0.29 0.00 0.00 0.00 -0.07 0.00 0.00 -0.11 7 6 -0.06 0.29 0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.09 8 6 0.04 -0.02 -0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 9 8 -0.13 0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 10 1 -0.07 0.04 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 11 6 -0.07 -0.24 -0.00 0.00 -0.00 0.10 0.00 0.00 -0.06 12 6 0.02 -0.23 0.00 0.00 0.00 -0.10 0.00 0.00 0.07 13 1 0.19 -0.17 -0.00 -0.00 -0.00 0.60 0.00 0.00 -0.37 14 1 -0.19 -0.16 -0.00 0.00 0.00 -0.58 0.00 -0.00 0.35 15 1 -0.30 0.20 -0.00 0.00 0.00 -0.30 0.00 0.00 -0.50 16 1 0.20 0.22 -0.00 -0.00 -0.00 0.42 -0.00 -0.00 0.68 17 1 0.23 -0.21 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 18 1 -0.01 -0.11 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 19 1 -0.34 0.08 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 20 1 -0.01 -0.11 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 966.0828 1024.3695 1029.4163 Red. masses -- 6.0911 1.9478 1.9426 Frc consts -- 3.3495 1.2042 1.2129 IR Inten -- 1.0819 17.8844 16.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.07 -0.00 -0.01 -0.15 0.00 -0.02 -0.11 0.00 2 6 0.23 -0.12 0.00 -0.07 0.01 0.00 -0.04 0.01 0.00 3 8 -0.07 -0.26 0.00 -0.02 0.06 -0.00 -0.01 0.04 -0.00 4 7 0.19 0.36 -0.00 0.05 0.01 -0.00 0.05 0.00 -0.00 5 6 0.10 0.04 0.00 0.04 -0.02 -0.00 0.03 -0.01 -0.00 6 6 -0.01 -0.03 -0.00 -0.02 -0.08 -0.00 0.03 0.14 0.00 7 6 0.00 0.03 0.00 -0.01 0.13 0.00 -0.02 -0.11 -0.00 8 6 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 9 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 10 1 -0.08 -0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 11 6 -0.13 -0.07 -0.00 -0.05 -0.11 -0.00 0.01 0.11 0.00 12 6 -0.03 -0.09 0.00 0.00 0.10 0.00 -0.00 -0.13 -0.00 13 1 -0.08 -0.12 -0.00 0.14 0.15 0.00 -0.21 -0.21 -0.00 14 1 -0.31 0.06 0.00 0.10 -0.24 -0.00 -0.21 0.30 0.00 15 1 0.06 0.05 -0.01 0.12 0.18 0.00 -0.25 -0.20 -0.00 16 1 -0.01 -0.03 0.01 0.09 -0.17 -0.00 -0.18 0.31 -0.00 17 1 0.12 0.35 -0.00 0.18 0.04 0.00 0.17 0.03 0.00 18 1 -0.31 0.22 0.01 -0.16 0.29 0.06 -0.13 0.24 0.05 19 1 -0.14 0.08 0.00 0.65 -0.18 0.00 0.51 -0.14 0.00 20 1 -0.31 0.22 -0.01 -0.17 0.30 -0.07 -0.14 0.24 -0.05 28 29 30 A A A Frequencies -- 1052.7822 1130.4933 1184.4397 Red. masses -- 1.6980 1.3452 1.5011 Frc consts -- 1.1088 1.0129 1.2408 IR Inten -- 11.9943 48.7049 291.8101 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 0.00 0.00 3 8 0.00 -0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 0.00 4 7 -0.00 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 0.00 5 6 0.00 0.00 -0.01 -0.03 -0.04 -0.00 -0.04 -0.03 -0.00 6 6 -0.00 -0.00 0.01 0.07 0.02 -0.00 -0.03 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.06 0.03 0.00 0.03 0.03 0.00 8 6 -0.00 0.00 -0.00 -0.01 -0.05 -0.00 0.07 -0.11 -0.00 9 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.09 -0.04 0.00 10 1 -0.00 -0.00 0.00 0.22 0.05 0.00 0.73 0.17 0.00 11 6 0.00 -0.00 0.00 0.07 0.05 0.00 -0.02 0.07 0.00 12 6 -0.00 0.00 0.00 -0.07 0.03 0.00 0.03 0.05 0.00 13 1 0.00 0.00 -0.01 -0.44 -0.10 -0.00 0.17 0.11 0.00 14 1 0.00 -0.00 -0.00 0.40 -0.21 0.00 -0.41 0.39 0.00 15 1 -0.00 0.00 0.01 -0.45 -0.11 -0.00 0.06 0.05 -0.00 16 1 0.00 -0.00 -0.02 0.47 -0.28 0.00 0.12 -0.13 0.00 17 1 0.00 0.00 0.02 0.05 0.04 0.00 0.04 0.00 -0.00 18 1 0.59 -0.16 0.16 -0.02 0.02 0.00 -0.02 0.02 0.00 19 1 -0.00 0.00 0.37 0.00 -0.00 0.00 0.01 -0.00 0.00 20 1 -0.59 0.15 0.17 -0.02 0.02 -0.00 -0.02 0.02 -0.00 31 32 33 A A A Frequencies -- 1193.7394 1236.2961 1257.7647 Red. masses -- 1.1570 3.8260 2.9148 Frc consts -- 0.9714 3.4454 2.7168 IR Inten -- 20.3936 2.3617 417.4297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.09 0.05 -0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 -0.00 -0.26 -0.01 0.00 0.14 0.03 0.00 3 8 0.00 -0.01 0.00 0.04 -0.05 0.00 -0.01 0.05 -0.00 4 7 -0.01 0.01 -0.00 -0.09 0.09 -0.00 -0.07 -0.04 0.00 5 6 0.02 -0.02 -0.00 0.34 -0.03 0.00 0.08 0.08 0.00 6 6 -0.04 0.04 0.00 0.08 -0.04 0.00 -0.02 -0.11 -0.00 7 6 0.05 0.04 0.00 -0.10 0.09 0.00 -0.00 -0.01 -0.00 8 6 0.00 -0.04 -0.00 0.01 -0.02 -0.00 0.28 0.04 0.00 9 8 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.12 0.03 -0.00 10 1 0.33 0.07 -0.00 0.20 0.04 0.00 -0.24 0.00 0.00 11 6 0.02 -0.00 0.00 -0.08 -0.06 -0.00 0.07 -0.08 -0.00 12 6 -0.04 -0.01 -0.00 0.03 0.00 0.00 -0.08 0.03 -0.00 13 1 -0.45 -0.17 -0.00 -0.34 -0.15 -0.00 -0.39 -0.09 -0.00 14 1 0.31 -0.23 -0.00 -0.37 0.17 -0.00 -0.14 0.10 0.00 15 1 0.47 0.20 0.00 -0.38 0.00 -0.00 -0.38 -0.17 -0.00 16 1 -0.38 0.30 -0.00 -0.11 0.12 -0.00 -0.25 0.06 -0.00 17 1 -0.01 0.01 0.00 0.03 0.13 -0.00 -0.51 -0.15 0.00 18 1 0.00 0.00 0.00 0.17 -0.27 -0.07 -0.07 0.17 0.04 19 1 -0.00 0.00 -0.00 -0.06 0.04 -0.00 0.01 -0.02 0.00 20 1 0.00 0.00 -0.00 0.17 -0.27 0.07 -0.08 0.17 -0.05 34 35 36 A A A Frequencies -- 1281.9761 1340.1625 1363.5257 Red. masses -- 2.1753 2.7740 1.7930 Frc consts -- 2.1064 2.9355 1.9640 IR Inten -- 7.3150 161.9303 29.8884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 0.01 0.03 -0.00 -0.01 0.00 -0.00 2 6 -0.11 -0.00 -0.00 -0.15 -0.04 0.00 0.00 0.01 -0.00 3 8 0.01 -0.06 0.00 0.02 -0.00 -0.00 -0.00 -0.02 0.00 4 7 0.07 0.05 -0.00 0.14 -0.01 0.00 0.00 0.01 0.00 5 6 -0.10 -0.11 -0.00 -0.07 0.24 0.00 -0.02 0.02 -0.00 6 6 -0.08 0.02 -0.00 -0.01 -0.04 -0.00 0.13 -0.08 0.00 7 6 0.10 -0.00 0.00 -0.08 -0.09 -0.00 -0.08 -0.01 -0.00 8 6 0.17 -0.02 0.00 0.06 0.05 0.00 0.00 0.13 0.00 9 8 -0.07 0.03 -0.00 -0.03 0.01 0.00 -0.02 -0.04 0.00 10 1 -0.36 -0.05 0.00 0.01 0.02 -0.00 0.51 0.10 -0.00 11 6 0.01 0.02 0.00 0.12 -0.07 -0.00 0.04 -0.01 0.00 12 6 -0.02 0.07 0.00 -0.09 -0.03 -0.00 -0.13 -0.05 -0.00 13 1 0.07 0.12 0.00 -0.35 -0.13 -0.00 0.55 0.21 0.00 14 1 0.18 -0.10 0.00 -0.21 0.19 0.00 0.21 -0.13 -0.00 15 1 -0.33 -0.18 -0.00 0.49 0.12 0.00 -0.18 -0.05 -0.00 16 1 -0.28 0.17 -0.00 0.31 -0.30 0.00 -0.33 0.28 -0.00 17 1 0.61 0.17 -0.00 0.29 0.03 -0.00 0.15 0.04 -0.00 18 1 0.06 -0.16 -0.04 0.07 -0.18 -0.03 0.02 -0.02 0.01 19 1 0.03 0.02 -0.00 0.12 0.01 -0.00 0.03 -0.00 0.00 20 1 0.06 -0.16 0.04 0.07 -0.18 0.04 0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1399.0632 1452.3648 1462.0568 Red. masses -- 1.2243 2.4179 1.0438 Frc consts -- 1.4119 3.0050 1.3146 IR Inten -- 46.0833 56.5377 12.3613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.05 2 6 0.03 0.01 0.00 0.07 0.05 -0.00 -0.00 -0.00 -0.03 3 8 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 0.00 -0.00 0.00 4 7 -0.02 -0.00 -0.00 -0.08 0.00 0.00 0.00 -0.00 0.00 5 6 0.01 -0.01 -0.00 -0.02 -0.12 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.12 0.02 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.14 0.02 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.00 -0.02 -0.10 -0.00 0.00 0.00 -0.00 9 8 0.00 0.00 0.00 0.03 0.04 -0.00 -0.00 -0.00 -0.00 10 1 -0.01 -0.00 0.00 -0.38 -0.07 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.16 -0.06 0.00 -0.00 0.00 -0.00 12 6 0.01 0.00 0.00 -0.07 0.09 0.00 0.00 -0.00 0.00 13 1 -0.01 -0.00 -0.00 -0.04 0.12 0.00 -0.00 -0.00 0.00 14 1 -0.01 0.00 0.00 -0.36 0.37 0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.00 0.35 0.22 0.00 -0.00 -0.00 -0.00 16 1 0.01 -0.01 -0.00 -0.10 0.22 0.00 0.00 -0.00 0.00 17 1 -0.03 -0.01 -0.00 0.39 0.11 0.00 -0.00 -0.00 0.02 18 1 0.53 -0.11 0.34 0.00 0.13 0.05 -0.14 0.48 0.05 19 1 0.40 -0.00 -0.00 -0.12 -0.00 0.01 -0.00 0.00 0.71 20 1 0.53 -0.11 -0.34 0.01 0.11 -0.05 0.15 -0.47 0.05 40 41 42 A A A Frequencies -- 1482.7935 1536.5761 1561.8097 Red. masses -- 1.1409 2.5574 2.0939 Frc consts -- 1.4780 3.5576 3.0093 IR Inten -- 22.8724 709.0500 337.1527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 2 6 0.06 -0.01 -0.00 0.04 0.05 -0.00 0.09 0.09 -0.00 3 8 -0.01 0.02 0.00 -0.00 -0.03 0.00 -0.01 -0.05 0.00 4 7 -0.02 -0.00 0.00 -0.10 -0.01 0.00 -0.14 -0.06 0.00 5 6 -0.00 -0.02 0.00 0.17 -0.04 0.00 -0.01 0.06 -0.00 6 6 0.01 -0.00 0.00 -0.09 0.12 0.00 -0.04 -0.01 -0.00 7 6 -0.01 0.01 0.00 -0.12 -0.10 -0.00 0.05 -0.03 0.00 8 6 -0.01 -0.02 -0.00 0.16 0.01 0.00 -0.04 0.14 0.00 9 8 0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.03 0.00 10 1 -0.04 -0.01 0.00 -0.07 -0.01 0.00 0.25 0.04 -0.00 11 6 0.01 -0.00 0.00 -0.07 0.08 0.00 -0.02 -0.08 -0.00 12 6 -0.00 0.01 0.00 -0.08 -0.06 -0.00 0.11 0.03 0.00 13 1 0.00 0.01 0.00 0.38 0.10 0.00 -0.33 -0.14 -0.00 14 1 -0.03 0.03 0.00 0.32 -0.22 -0.00 -0.12 -0.03 -0.00 15 1 0.01 0.02 0.00 0.47 0.10 0.00 -0.15 -0.11 -0.00 16 1 -0.03 0.03 0.00 0.43 -0.27 0.00 0.05 -0.09 -0.00 17 1 -0.06 -0.01 -0.00 0.25 0.06 0.00 0.79 0.14 0.00 18 1 -0.22 -0.43 -0.29 -0.03 -0.01 -0.02 -0.06 0.02 -0.02 19 1 0.58 0.01 0.01 0.03 -0.00 -0.00 0.02 -0.01 -0.00 20 1 -0.22 -0.44 0.30 -0.03 -0.01 0.02 -0.06 0.02 0.02 43 44 45 A A A Frequencies -- 1637.8492 1649.8767 1680.7719 Red. masses -- 5.4344 5.8120 4.8311 Frc consts -- 8.5891 9.3213 8.0410 IR Inten -- 49.3583 31.1266 431.0611 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 0.01 -0.04 -0.00 2 6 -0.02 -0.13 0.00 -0.02 -0.02 0.00 -0.09 0.47 -0.00 3 8 -0.00 0.07 -0.00 0.00 0.01 -0.00 0.03 -0.27 0.00 4 7 0.07 0.07 -0.00 -0.00 0.03 -0.00 0.10 -0.03 0.00 5 6 -0.09 -0.30 -0.00 0.18 -0.11 0.00 -0.05 -0.04 -0.00 6 6 0.02 0.15 0.00 -0.26 0.15 0.00 0.00 0.02 0.00 7 6 -0.16 -0.17 -0.00 0.25 -0.00 0.00 -0.01 -0.02 -0.00 8 6 0.08 0.31 0.00 -0.19 0.11 -0.00 -0.01 0.04 0.00 9 8 -0.03 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 10 1 0.34 0.07 -0.00 0.17 0.03 -0.00 0.04 0.00 0.00 11 6 -0.02 -0.16 -0.00 0.29 -0.16 -0.00 0.01 -0.02 -0.00 12 6 0.17 0.16 0.00 -0.28 0.01 -0.00 0.02 0.02 0.00 13 1 -0.31 -0.01 -0.00 0.27 0.22 0.00 -0.03 -0.00 0.00 14 1 -0.18 -0.05 -0.00 -0.27 0.28 0.00 -0.02 -0.00 -0.00 15 1 0.27 -0.01 0.00 -0.26 -0.20 -0.00 0.03 -0.00 0.00 16 1 0.13 0.09 0.00 0.26 -0.25 0.00 0.07 -0.03 -0.00 17 1 -0.49 -0.06 -0.00 -0.15 -0.01 -0.00 -0.74 -0.20 0.00 18 1 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.08 -0.03 -0.06 19 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.24 -0.05 -0.00 20 1 0.04 -0.02 -0.01 0.01 -0.00 -0.00 -0.08 -0.02 0.06 46 47 48 A A A Frequencies -- 3045.5582 3108.8520 3123.4556 Red. masses -- 1.0349 1.1008 1.1044 Frc consts -- 5.6559 6.2685 6.3480 IR Inten -- 9.9370 6.9420 24.4287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.00 -0.00 0.00 -0.09 -0.03 -0.09 -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 0.01 -0.01 -0.00 18 1 -0.29 -0.18 0.49 -0.36 -0.22 0.57 0.18 0.10 -0.31 19 1 0.04 0.54 -0.00 -0.00 -0.01 -0.02 0.05 0.84 -0.01 20 1 -0.29 -0.18 -0.48 0.36 0.22 0.56 0.19 0.10 0.32 49 50 51 A A A Frequencies -- 3163.4083 3165.5325 3189.1532 Red. masses -- 1.0894 1.0903 1.0933 Frc consts -- 6.4233 6.4373 6.5516 IR Inten -- 26.4464 4.1753 9.3961 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 -0.03 -0.00 0.03 -0.07 -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 -0.01 0.01 -0.00 0.00 0.00 -0.00 11 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.05 -0.07 -0.00 12 6 0.03 -0.07 -0.00 -0.01 0.03 0.00 0.01 -0.02 -0.00 13 1 -0.31 0.81 0.00 0.14 -0.38 -0.00 -0.10 0.26 0.00 14 1 -0.15 -0.19 -0.00 0.09 0.11 0.00 0.60 0.75 0.00 15 1 -0.15 0.40 0.00 -0.31 0.84 0.00 0.01 -0.02 -0.00 16 1 -0.02 -0.03 -0.00 -0.04 -0.05 -0.00 0.01 0.01 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 -- 3243.9369 3611.1393 3809.3830 Red. masses -- 1.0915 1.0774 1.0661 Frc consts -- 6.7674 8.2775 9.1154 IR Inten -- 4.7712 60.0909 138.7149 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 -0.05 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 -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 0.02 -0.06 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.25 0.97 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.03 0.06 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 16 1 0.61 0.78 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.22 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 0.00 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 -- 496.909502 3317.931914 3803.667669 X 0.999872 -0.015995 0.000013 Y 0.015995 0.999872 0.000058 Z -0.000014 -0.000058 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) 0.17431 0.02610 0.02277 Rotational constants (GHZ): 3.63193 0.54394 0.47447 Zero-point vibrational energy 415643.9 (Joules/Mol) 99.34128 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.35 46.24 99.63 221.90 260.61 (Kelvin) 452.12 463.39 479.18 540.62 607.83 623.21 734.79 752.16 792.16 903.54 911.96 947.37 1029.24 1153.58 1174.18 1214.69 1244.88 1362.17 1386.45 1389.98 1473.84 1481.10 1514.72 1626.53 1704.14 1717.52 1778.75 1809.64 1844.48 1928.19 1961.81 2012.94 2089.63 2103.57 2133.41 2210.79 2247.10 2356.50 2373.80 2418.26 4381.88 4472.94 4493.96 4551.44 4554.50 4588.48 4667.30 5195.62 5480.85 Zero-point correction= 0.158310 (Hartree/Particle) Thermal correction to Energy= 0.168834 Thermal correction to Enthalpy= 0.169778 Thermal correction to Gibbs Free Energy= 0.119681 Sum of electronic and zero-point Energies= -515.506410 Sum of electronic and thermal Energies= -515.495887 Sum of electronic and thermal Enthalpies= -515.494943 Sum of electronic and thermal Free Energies= -515.545040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.945 38.851 105.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.218 Vibrational 104.167 32.890 34.273 Vibration 1 0.593 1.987 7.883 Vibration 2 0.594 1.983 5.693 Vibration 3 0.598 1.969 4.175 Vibration 4 0.620 1.898 2.619 Vibration 5 0.630 1.865 2.317 Vibration 6 0.702 1.646 1.340 Vibration 7 0.707 1.631 1.300 Vibration 8 0.715 1.610 1.245 Vibration 9 0.747 1.522 1.056 Vibration 10 0.785 1.421 0.884 Vibration 11 0.794 1.398 0.848 Vibration 12 0.866 1.226 0.632 Vibration 13 0.878 1.200 0.604 Vibration 14 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.892839D-55 -55.049227 -126.755529 Total V=0 0.586729D+18 17.768437 40.913339 Vib (Bot) 0.136478D-68 -68.864939 -158.567381 Vib (Bot) 1 0.194225D+02 1.288306 2.966434 Vib (Bot) 2 0.644149D+01 0.808986 1.862760 Vib (Bot) 3 0.297859D+01 0.474010 1.091449 Vib (Bot) 4 0.131312D+01 0.118303 0.272403 Vib (Bot) 5 0.110841D+01 0.044698 0.102922 Vib (Bot) 6 0.600258D+00 -0.221662 -0.510395 Vib (Bot) 7 0.582938D+00 -0.234378 -0.539675 Vib (Bot) 8 0.559960D+00 -0.251843 -0.579890 Vib (Bot) 9 0.482612D+00 -0.316402 -0.728542 Vib (Bot) 10 0.414844D+00 -0.382115 -0.879852 Vib (Bot) 11 0.401267D+00 -0.396567 -0.913129 Vib (Bot) 12 0.318747D+00 -0.496554 -1.143359 Vib (Bot) 13 0.307974D+00 -0.511486 -1.177740 Vib (Bot) 14 0.284876D+00 -0.545345 -1.255702 Vib (V=0) 0.896862D+04 3.952726 9.101487 Vib (V=0) 1 0.199290D+02 1.299485 2.992174 Vib (V=0) 2 0.696087D+01 0.842663 1.940304 Vib (V=0) 3 0.352026D+01 0.546575 1.258535 Vib (V=0) 4 0.190509D+01 0.279915 0.644528 Vib (V=0) 5 0.171596D+01 0.234507 0.539973 Vib (V=0) 6 0.128122D+01 0.107625 0.247815 Vib (V=0) 7 0.126800D+01 0.103118 0.237437 Vib (V=0) 8 0.125070D+01 0.097154 0.223706 Vib (V=0) 9 0.119492D+01 0.077339 0.178080 Vib (V=0) 10 0.114969D+01 0.060580 0.139492 Vib (V=0) 11 0.114110D+01 0.057325 0.131997 Vib (V=0) 12 0.109296D+01 0.038604 0.088888 Vib (V=0) 13 0.108724D+01 0.036324 0.083640 Vib (V=0) 14 0.107546D+01 0.031594 0.072748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729781D+08 7.863192 18.105670 Rotational 0.896436D+06 5.952519 13.706182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006973 -0.000001307 -0.000001282 2 6 0.000009046 0.000009505 -0.000003300 3 8 -0.000003785 -0.000002051 0.000004115 4 7 -0.000001120 -0.000007245 -0.000007758 5 6 0.000008061 0.000012056 0.000018889 6 6 -0.000008434 -0.000008985 -0.000016807 7 6 -0.000001177 -0.000004964 0.000011986 8 6 0.000003661 0.000007668 -0.000004218 9 8 0.000001136 -0.000015185 0.000003049 10 1 -0.000006939 0.000007309 -0.000001169 11 6 -0.000007224 -0.000001125 -0.000008417 12 6 -0.000004373 -0.000004370 0.000006113 13 1 0.000001550 0.000000759 -0.000003751 14 1 -0.000001301 0.000000314 -0.000000501 15 1 -0.000002370 -0.000001000 0.000000135 16 1 0.000001552 0.000002986 0.000004238 17 1 -0.000000138 0.000001862 -0.000001510 18 1 0.000001171 0.000001782 -0.000000586 19 1 0.000002001 0.000000627 0.000000129 20 1 0.000001712 0.000001364 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018889 RMS 0.000006144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012134 RMS 0.000002859 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 --- 0.00006 0.00013 0.00509 0.00661 0.01266 Eigenvalues --- 0.01574 0.01743 0.01814 0.02110 0.02280 Eigenvalues --- 0.02359 0.02605 0.02829 0.02906 0.03930 Eigenvalues --- 0.05233 0.05680 0.10936 0.11019 0.11885 Eigenvalues --- 0.12092 0.12523 0.13022 0.13868 0.14950 Eigenvalues --- 0.16646 0.17147 0.18687 0.19295 0.19734 Eigenvalues --- 0.21886 0.22688 0.22793 0.28136 0.31232 Eigenvalues --- 0.32857 0.33630 0.33956 0.34553 0.35213 Eigenvalues --- 0.35460 0.35941 0.36172 0.38293 0.40303 Eigenvalues --- 0.41262 0.43195 0.45730 0.46372 0.46587 Eigenvalues --- 0.49916 0.52283 0.52639 0.74940 Angle between quadratic step and forces= 82.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00215760 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86113 0.00000 0.00000 0.00001 0.00001 2.86113 R2 2.06230 -0.00000 0.00000 -0.00005 -0.00005 2.06225 R3 2.05875 0.00000 0.00000 0.00000 0.00000 2.05876 R4 2.06219 -0.00000 0.00000 0.00005 0.00005 2.06223 R5 2.32303 -0.00000 0.00000 -0.00001 -0.00001 2.32302 R6 2.57606 0.00001 0.00000 0.00002 0.00002 2.57607 R7 2.67249 0.00001 0.00000 0.00004 0.00004 2.67253 R8 1.90690 0.00000 0.00000 0.00000 0.00000 1.90690 R9 2.63973 -0.00001 0.00000 -0.00004 -0.00004 2.63969 R10 2.64598 0.00000 0.00000 0.00002 0.00002 2.64600 R11 2.63088 0.00001 0.00000 0.00003 0.00003 2.63091 R12 2.03659 0.00000 0.00000 0.00000 0.00000 2.03660 R13 2.62837 -0.00000 0.00000 -0.00002 -0.00002 2.62835 R14 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R15 2.59142 0.00000 0.00000 0.00001 0.00001 2.59143 R16 2.63321 0.00000 0.00000 0.00002 0.00002 2.63323 R17 1.82465 0.00000 0.00000 0.00000 0.00000 1.82465 R18 2.61753 -0.00000 0.00000 -0.00002 -0.00002 2.61751 R19 2.04632 -0.00000 0.00000 -0.00000 -0.00000 2.04632 R20 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.89588 0.00000 0.00000 0.00003 0.00003 1.89590 A2 1.98658 -0.00000 0.00000 -0.00002 -0.00002 1.98657 A3 1.89590 0.00000 0.00000 0.00000 0.00000 1.89591 A4 1.90171 -0.00000 0.00000 0.00008 0.00008 1.90179 A5 1.87899 -0.00000 0.00000 0.00001 0.00001 1.87900 A6 1.90192 -0.00000 0.00000 -0.00010 -0.00010 1.90182 A7 2.11525 0.00000 0.00000 0.00002 0.00002 2.11527 A8 2.00956 -0.00000 0.00000 -0.00001 -0.00001 2.00955 A9 2.15838 -0.00000 0.00000 -0.00002 -0.00002 2.15836 A10 2.26221 -0.00000 0.00000 -0.00002 -0.00002 2.26219 A11 2.02000 0.00000 0.00000 0.00001 0.00001 2.02001 A12 2.00098 0.00000 0.00000 0.00000 0.00000 2.00098 A13 2.16481 -0.00000 0.00000 0.00001 0.00001 2.16482 A14 2.04573 -0.00000 0.00000 -0.00002 -0.00002 2.04571 A15 2.07265 0.00000 0.00000 0.00002 0.00002 2.07266 A16 2.09589 -0.00000 0.00000 -0.00001 -0.00001 2.09588 A17 2.09085 0.00000 0.00000 0.00004 0.00004 2.09089 A18 2.09645 -0.00000 0.00000 -0.00004 -0.00004 2.09641 A19 2.10662 -0.00000 0.00000 -0.00001 -0.00001 2.10662 A20 2.08258 -0.00000 0.00000 -0.00001 -0.00001 2.08257 A21 2.09398 0.00000 0.00000 0.00002 0.00002 2.09399 A22 2.14523 0.00000 0.00000 0.00001 0.00001 2.14524 A23 2.08532 0.00000 0.00000 0.00001 0.00001 2.08533 A24 2.05264 -0.00000 0.00000 -0.00002 -0.00002 2.05262 A25 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91769 A26 2.09268 -0.00000 0.00000 -0.00001 -0.00001 2.09268 A27 2.08757 -0.00000 0.00000 -0.00002 -0.00002 2.08755 A28 2.10293 0.00000 0.00000 0.00003 0.00003 2.10296 A29 2.11321 -0.00000 0.00000 -0.00001 -0.00000 2.11321 A30 2.08968 -0.00000 0.00000 -0.00002 -0.00002 2.08966 A31 2.08029 0.00000 0.00000 0.00003 0.00003 2.08032 D1 1.02451 -0.00000 0.00000 -0.00432 -0.00432 1.02019 D2 -2.11684 0.00000 0.00000 -0.00452 -0.00452 -2.12137 D3 -3.13679 -0.00000 0.00000 -0.00421 -0.00421 -3.14100 D4 0.00504 0.00000 0.00000 -0.00441 -0.00441 0.00063 D5 -1.01463 -0.00000 0.00000 -0.00434 -0.00434 -1.01897 D6 2.12721 -0.00000 0.00000 -0.00455 -0.00455 2.12266 D7 3.14095 -0.00000 0.00000 0.00055 0.00055 3.14151 D8 0.00034 -0.00000 0.00000 -0.00030 -0.00030 0.00004 D9 -0.00039 -0.00000 0.00000 0.00034 0.00034 -0.00005 D10 -3.14100 -0.00000 0.00000 -0.00052 -0.00052 -3.14152 D11 0.00276 -0.00000 0.00000 -0.00236 -0.00236 0.00040 D12 -3.13916 0.00000 0.00000 -0.00207 -0.00207 -3.14123 D13 -3.13981 -0.00000 0.00000 -0.00151 -0.00151 -3.14132 D14 0.00145 0.00000 0.00000 -0.00122 -0.00122 0.00023 D15 3.14126 0.00000 0.00000 0.00030 0.00030 3.14156 D16 -0.00036 0.00000 0.00000 0.00032 0.00032 -0.00004 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14131 -0.00000 0.00000 -0.00025 -0.00025 -3.14156 D20 0.00033 -0.00000 0.00000 -0.00030 -0.00030 0.00004 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D24 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 3.14159 D25 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D26 0.00006 -0.00000 0.00000 -0.00006 -0.00006 0.00000 D27 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 -3.14159 D28 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D29 0.00012 -0.00000 0.00000 -0.00013 -0.00013 -0.00001 D30 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D31 -0.00166 0.00001 0.00000 0.00169 0.00169 0.00002 D32 3.14009 0.00001 0.00000 0.00152 0.00152 -3.14157 D33 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D35 3.14144 0.00000 0.00000 0.00016 0.00016 -3.14159 D36 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D37 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D38 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D39 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D40 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010393 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-2.119622D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2293 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3632 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4142 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0091 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3969 -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) 1.0777 -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) 1.3851 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0829 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.6274 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8218 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6274 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.9648 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.6588 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9662 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1962 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.1387 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.6651 -DE/DX = 0.0 ! ! A10 A(2,4,5) 129.6141 -DE/DX = 0.0 ! ! A11 A(2,4,17) 115.7382 -DE/DX = 0.0 ! ! A12 A(5,4,17) 114.6477 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.0349 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2104 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.7547 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0852 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.7993 -DE/DX = 0.0 ! ! A18 A(7,6,16) 120.1155 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.7002 -DE/DX = 0.0 ! ! A20 A(6,7,15) 119.3227 -DE/DX = 0.0 ! ! A21 A(8,7,15) 119.977 -DE/DX = 0.0 ! ! A22 A(7,8,9) 122.913 -DE/DX = 0.0 ! ! A23 A(7,8,11) 119.4804 -DE/DX = 0.0 ! ! A24 A(9,8,11) 117.6066 -DE/DX = 0.0 ! ! A25 A(8,9,10) 109.8757 -DE/DX = 0.0 ! ! A26 A(8,11,12) 119.9016 -DE/DX = 0.0 ! ! A27 A(8,11,14) 119.6079 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.4905 -DE/DX = 0.0 ! ! A29 A(5,12,11) 121.0779 -DE/DX = 0.0 ! ! A30 A(5,12,13) 119.7285 -DE/DX = 0.0 ! ! A31 A(11,12,13) 119.1936 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 58.4528 -DE/DX = 0.0 ! ! D2 D(18,1,2,4) -121.5453 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -179.9659 -DE/DX = 0.0 ! ! D4 D(19,1,2,4) 0.0361 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -58.3826 -DE/DX = 0.0 ! ! D6 D(20,1,2,4) 121.6193 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 179.995 -DE/DX = 0.0 ! ! D8 D(1,2,4,17) 0.0023 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) -0.003 -DE/DX = 0.0 ! ! D10 D(3,2,4,17) -179.9957 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 0.023 -DE/DX = 0.0 ! ! D12 D(2,4,5,12) -179.9793 -DE/DX = 0.0 ! ! D13 D(17,4,5,6) -179.9843 -DE/DX = 0.0 ! ! D14 D(17,4,5,12) 0.0134 -DE/DX = 0.0 ! ! D15 D(4,5,6,7) 179.9981 -DE/DX = 0.0 ! ! D16 D(4,5,6,16) -0.0023 -DE/DX = 0.0 ! ! D17 D(12,5,6,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(12,5,6,16) -179.9999 -DE/DX = 0.0 ! ! D19 D(4,5,12,11) -179.9979 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) 0.0021 -DE/DX = 0.0 ! ! D21 D(6,5,12,11) -0.0001 -DE/DX = 0.0 ! ! D22 D(6,5,12,13) 179.9999 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -0.0006 -DE/DX = 0.0 ! ! D24 D(5,6,7,15) 179.9999 -DE/DX = 0.0 ! ! D25 D(16,6,7,8) 179.9998 -DE/DX = 0.0 ! ! D26 D(16,6,7,15) 0.0003 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9999 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 0.0002 -DE/DX = 0.0 ! ! D29 D(15,7,8,9) -0.0003 -DE/DX = 0.0 ! ! D30 D(15,7,8,11) 179.9997 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 0.0014 -DE/DX = 0.0 ! ! D32 D(11,8,9,10) -179.9986 -DE/DX = 0.0 ! ! D33 D(7,8,11,12) 0.0002 -DE/DX = 0.0 ! ! D34 D(7,8,11,14) -179.9999 -DE/DX = 0.0 ! ! D35 D(9,8,11,12) -179.9997 -DE/DX = 0.0 ! ! D36 D(9,8,11,14) 0.0001 -DE/DX = 0.0 ! ! D37 D(8,11,12,5) -0.0003 -DE/DX = 0.0 ! ! D38 D(8,11,12,13) 179.9998 -DE/DX = 0.0 ! ! D39 D(14,11,12,5) 179.9999 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) -0.0001 -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 0.132983D+01 0.338008D+01 0.112747D+02 x -0.116650D+01 -0.296494D+01 -0.988998D+01 y -0.560666D+00 -0.142507D+01 -0.475352D+01 z -0.305571D+00 -0.776685D+00 -0.259074D+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 0.154197D+03 0.228497D+02 0.254237D+02 aniso 0.111497D+03 0.165222D+02 0.183834D+02 xx 0.151707D+03 0.224807D+02 0.250132D+02 yx 0.249680D+02 0.369987D+01 0.411666D+01 yy 0.100721D+03 0.149253D+02 0.166067D+02 zx -0.210421D+02 -0.311812D+01 -0.346937D+01 zy 0.887004D+01 0.131440D+01 0.146247D+01 zz 0.210163D+03 0.311429D+02 0.346512D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08912494 -0.00430785 0.41529590 6 -2.30955921 0.76024198 -0.94405016 8 -2.41871643 0.79524988 -3.26424774 7 -4.28258464 1.38945850 0.58805035 6 -6.75397311 2.17866709 -0.05352328 6 -7.62153877 2.45029831 -2.53177574 6 -10.09021033 3.23828144 -2.98597154 6 -11.71954649 3.76365223 -0.99158620 8 -14.16584788 4.54441887 -1.34012453 1 -14.53193388 4.66009262 -3.12392650 6 -10.86506569 3.49619552 1.48472258 6 -8.40956077 2.71235480 1.94032608 1 -7.76735912 2.51154498 3.87595812 1 -12.13023247 3.90420743 3.04045028 1 -10.73945765 3.44130108 -4.91955816 1 -6.37407078 2.04807491 -4.09054330 1 -3.94323468 1.28213217 2.46144119 1 1.60798966 1.26431370 -0.16498946 1 -0.06905689 0.03641294 2.46756026 1 0.60445433 -1.91035631 -0.17970712 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.132983D+01 0.338008D+01 0.112747D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.132983D+01 0.338008D+01 0.112747D+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 0.154197D+03 0.228497D+02 0.254237D+02 aniso 0.111497D+03 0.165222D+02 0.183834D+02 xx 0.204951D+03 0.303707D+02 0.337919D+02 yx -0.372269D+02 -0.551646D+01 -0.613789D+01 yy 0.100205D+03 0.148489D+02 0.165216D+02 zx -0.252378D+01 -0.373985D+00 -0.416114D+00 zy 0.920773D+00 0.136444D+00 0.151815D+00 zz 0.157435D+03 0.233294D+02 0.259575D+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\\0,1\C,-0.1758051223,-0.1048877 296,-0.0928297761\C,0.1017101051,0.2340051532,1.3564675185\O,1.1626577 948,0.7531771362,1.6970735938\N,-0.9001588224,-0.0786735164,2.22639906 44\C,-0.9662995684,0.1004875866,3.627667847\C,0.0554419993,0.668496313 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TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 1 hours 11 minutes 30.2 seconds. Elapsed time: 0 days 1 hours 11 minutes 44.8 seconds. File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 15:06:02 2023.