Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262285/Gau-46130.inp" -scrdir="/scratch/webmo-1704971/262285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 46131. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; --------------------------------- C7H5O4N p-nitrobenzoic acid (H2O) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.3889 B2 1.3879 B3 1.38712 B4 1.39688 B5 1.3856 B6 1.08171 B7 1.49074 B8 1.35312 B9 0.96988 B10 1.20586 B11 1.08081 B12 1.08022 B13 1.47914 B14 1.22399 B15 1.22427 B16 1.08019 A1 122.30301 A2 118.67426 A3 120.07398 A4 118.56088 A5 120.81507 A6 117.85028 A7 112.99835 A8 106.67261 A9 124.49858 A10 119.89133 A11 121.63154 A12 118.87717 A13 117.55319 A14 117.55383 A15 119.73705 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 estimate D2E/DX2 ! ! R2 R(1,6) 1.3856 estimate D2E/DX2 ! ! R3 R(1,17) 1.0802 estimate D2E/DX2 ! ! R4 R(2,3) 1.3879 estimate D2E/DX2 ! ! R5 R(2,14) 1.4791 estimate D2E/DX2 ! ! R6 R(3,4) 1.3871 estimate D2E/DX2 ! ! R7 R(3,13) 1.0802 estimate D2E/DX2 ! ! R8 R(4,5) 1.3969 estimate D2E/DX2 ! ! R9 R(4,12) 1.0808 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,8) 1.4907 estimate D2E/DX2 ! ! R12 R(6,7) 1.0817 estimate D2E/DX2 ! ! R13 R(8,9) 1.3531 estimate D2E/DX2 ! ! R14 R(8,11) 1.2059 estimate D2E/DX2 ! ! R15 R(9,10) 0.9699 estimate D2E/DX2 ! ! R16 R(14,15) 1.224 estimate D2E/DX2 ! ! R17 R(14,16) 1.2243 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5609 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.737 estimate D2E/DX2 ! ! A3 A(6,1,17) 121.7021 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.303 estimate D2E/DX2 ! ! A5 A(1,2,14) 118.8772 estimate D2E/DX2 ! ! A6 A(3,2,14) 118.8198 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6743 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.6942 estimate D2E/DX2 ! ! A9 A(4,3,13) 121.6315 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.074 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0347 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.8913 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1453 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.0044 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.8503 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2425 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.8151 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9424 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.9983 estimate D2E/DX2 ! ! A20 A(5,8,11) 124.4986 estimate D2E/DX2 ! ! A21 A(9,8,11) 122.5031 estimate D2E/DX2 ! ! A22 A(8,9,10) 106.6726 estimate D2E/DX2 ! ! A23 A(2,14,15) 117.5532 estimate D2E/DX2 ! ! A24 A(2,14,16) 117.5538 estimate D2E/DX2 ! ! A25 A(15,14,16) 124.893 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,14,15) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,14,16) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 86 maximum allowed number of steps= 102. 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 1.388904 3 6 0 1.173099 0.000000 2.130592 4 6 0 2.386033 0.000000 1.457622 5 6 0 2.411661 0.000000 0.060980 6 6 0 1.216985 0.000000 -0.662444 7 1 0 1.259532 0.000000 -1.743319 8 6 0 3.690102 0.000000 -0.705762 9 8 0 4.784125 0.000000 0.090509 10 1 0 5.555857 0.000000 -0.496944 11 8 0 3.764672 0.000000 -1.909312 12 1 0 3.313024 0.000000 2.013351 13 1 0 1.123931 0.000000 3.209692 14 7 0 -1.295219 0.000000 2.103230 15 8 0 -2.315065 0.000000 1.426425 16 8 0 -1.266945 0.000000 3.327176 17 1 0 -0.937938 0.000000 -0.535794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.432197 1.387898 0.000000 4 C 2.796036 2.387022 1.387118 0.000000 5 C 2.412432 2.753087 2.411914 1.396878 0.000000 6 C 1.385599 2.385180 2.793381 2.421024 1.396636 7 H 2.150716 3.375979 3.874875 3.393380 2.140770 8 C 3.756987 4.243168 3.792124 2.526030 1.490739 9 O 4.784981 4.957184 4.147463 2.760407 2.372647 10 H 5.578037 5.867194 5.110041 3.723992 3.193313 11 O 4.221164 5.005096 4.799695 3.638254 2.390123 12 H 3.876817 3.371359 2.143134 1.080809 2.150398 13 H 3.400785 2.139741 1.080219 2.159317 3.401858 14 N 2.470055 1.479140 2.468470 3.737436 4.232227 15 O 2.719230 2.315369 3.558530 4.701201 4.919998 16 O 3.560232 2.315610 2.717651 4.103593 4.919368 17 H 1.080186 2.141072 3.400895 3.875886 3.402345 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 C 2.473496 2.642762 0.000000 9 O 3.645740 3.973119 1.353120 0.000000 10 H 4.342027 4.473462 1.877405 0.969882 0.000000 11 O 2.836439 2.510634 1.205857 2.244675 2.281036 12 H 3.399009 4.281285 2.745135 2.421045 3.366286 13 H 3.873254 4.954866 4.681454 4.808983 5.777639 14 N 3.736325 4.617650 5.722225 6.403864 7.327902 15 O 4.103505 4.777553 6.372460 7.223791 8.102515 16 O 4.699679 5.665069 6.390376 6.862322 7.821414 17 H 2.158641 2.507387 4.631159 5.756236 6.493911 11 12 13 14 15 11 O 0.000000 12 H 3.948578 0.000000 13 H 5.760010 2.494666 0.000000 14 N 6.457786 4.609120 2.660178 0.000000 15 O 6.934720 5.658609 3.873852 1.223989 0.000000 16 O 7.262092 4.764688 2.393761 1.224272 2.170577 17 H 4.899091 4.956694 4.275508 2.663100 2.397245 16 17 16 O 0.000000 17 H 3.876955 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243623 -0.714667 0.000000 2 6 0 0.035773 -1.400343 0.000000 3 6 0 -1.188368 -0.746324 0.000000 4 6 0 -1.201928 0.640728 0.000000 5 6 0 0.000000 1.352512 0.000000 6 6 0 1.218910 0.670712 0.000000 7 1 0 2.137880 1.241320 0.000000 8 6 0 0.035649 2.842825 0.000000 9 8 0 -1.196921 3.401130 0.000000 10 1 0 -1.067037 4.362276 0.000000 11 8 0 1.045493 3.501845 0.000000 12 1 0 -2.142852 1.172526 0.000000 13 1 0 -2.102526 -1.321814 0.000000 14 7 0 0.053990 -2.879371 0.000000 15 8 0 1.146047 -3.432146 0.000000 16 8 0 -1.024364 -3.459022 0.000000 17 1 0 2.172615 -1.265826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055733 0.4730167 0.4086961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3202396581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 1.243623 -0.714667 0.000000 2 C 2 1.9255 1.100 0.035773 -1.400343 -0.000000 3 C 3 1.9255 1.100 -1.188368 -0.746324 -0.000000 4 C 4 1.9255 1.100 -1.201928 0.640728 -0.000000 5 C 5 1.9255 1.100 0.000000 1.352512 -0.000000 6 C 6 1.9255 1.100 1.218910 0.670712 -0.000000 7 H 7 1.4430 1.100 2.137880 1.241320 -0.000000 8 C 8 1.9255 1.100 0.035649 2.842825 0.000000 9 O 9 1.7500 1.100 -1.196921 3.401130 0.000000 10 H 10 1.4430 1.100 -1.067037 4.362276 0.000000 11 O 11 1.7500 1.100 1.045493 3.501845 0.000000 12 H 12 1.4430 1.100 -2.142852 1.172526 0.000000 13 H 13 1.4430 1.100 -2.102526 -1.321814 0.000000 14 N 14 1.8300 1.100 0.053990 -2.879371 -0.000000 15 O 15 1.7500 1.100 1.146047 -3.432146 -0.000000 16 O 16 1.7500 1.100 -1.024364 -3.459022 0.000000 17 H 17 1.4430 1.100 2.172615 -1.265826 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.31D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7612947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1292 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1368 125. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -625.536786000 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0036 ********************************************************************** 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') (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 -- -19.18866 -19.18203 -19.18193 -19.13709 -14.57534 Alpha occ. eigenvalues -- -10.33073 -10.25567 -10.22276 -10.21332 -10.21318 Alpha occ. eigenvalues -- -10.21098 -10.20971 -1.25739 -1.13205 -1.08490 Alpha occ. eigenvalues -- -1.04455 -0.91116 -0.83482 -0.78918 -0.74427 Alpha occ. eigenvalues -- -0.66424 -0.64845 -0.60783 -0.58636 -0.56051 Alpha occ. eigenvalues -- -0.55069 -0.54176 -0.51556 -0.48918 -0.47731 Alpha occ. eigenvalues -- -0.47691 -0.46156 -0.44708 -0.41488 -0.40527 Alpha occ. eigenvalues -- -0.38288 -0.34989 -0.34395 -0.34016 -0.32432 Alpha occ. eigenvalues -- -0.31066 -0.30098 -0.29240 Alpha virt. eigenvalues -- -0.12302 -0.05783 -0.04495 -0.00261 0.01344 Alpha virt. eigenvalues -- 0.02545 0.02897 0.03765 0.04281 0.04485 Alpha virt. eigenvalues -- 0.05036 0.07311 0.07613 0.07709 0.08445 Alpha virt. eigenvalues -- 0.08545 0.11601 0.12118 0.12392 0.12884 Alpha virt. eigenvalues -- 0.13311 0.13373 0.13547 0.14683 0.14692 Alpha virt. eigenvalues -- 0.15367 0.16523 0.17461 0.17803 0.18017 Alpha virt. eigenvalues -- 0.18313 0.19463 0.20158 0.20167 0.20629 Alpha virt. eigenvalues -- 0.21272 0.21318 0.21597 0.22328 0.22916 Alpha virt. eigenvalues -- 0.23168 0.23737 0.24600 0.25288 0.25880 Alpha virt. eigenvalues -- 0.26261 0.27452 0.28021 0.28081 0.29048 Alpha virt. eigenvalues -- 0.29528 0.30155 0.30298 0.30872 0.31077 Alpha virt. eigenvalues -- 0.32112 0.33087 0.35034 0.36444 0.36825 Alpha virt. eigenvalues -- 0.39879 0.40314 0.41205 0.42843 0.43439 Alpha virt. eigenvalues -- 0.45576 0.45752 0.46552 0.47359 0.49763 Alpha virt. eigenvalues -- 0.49855 0.50818 0.51126 0.53855 0.54390 Alpha virt. eigenvalues -- 0.55208 0.57010 0.57351 0.57878 0.59239 Alpha virt. eigenvalues -- 0.59788 0.60073 0.60517 0.62435 0.62945 Alpha virt. eigenvalues -- 0.63680 0.66237 0.66827 0.67740 0.68803 Alpha virt. eigenvalues -- 0.69233 0.70799 0.73017 0.73629 0.74049 Alpha virt. eigenvalues -- 0.76545 0.77038 0.79424 0.80115 0.80573 Alpha virt. eigenvalues -- 0.80909 0.82623 0.83355 0.83921 0.84524 Alpha virt. eigenvalues -- 0.88044 0.89169 0.89768 0.90898 0.96840 Alpha virt. eigenvalues -- 0.97304 0.99888 1.00488 1.00736 1.02676 Alpha virt. eigenvalues -- 1.03077 1.03628 1.05847 1.05959 1.08382 Alpha virt. eigenvalues -- 1.08609 1.10726 1.12153 1.12751 1.13036 Alpha virt. eigenvalues -- 1.14149 1.15053 1.15123 1.17073 1.17802 Alpha virt. eigenvalues -- 1.20521 1.20593 1.21625 1.24287 1.25190 Alpha virt. eigenvalues -- 1.26385 1.29054 1.29192 1.30600 1.30625 Alpha virt. eigenvalues -- 1.30794 1.34059 1.34313 1.35567 1.38225 Alpha virt. eigenvalues -- 1.46104 1.48441 1.49434 1.50263 1.51556 Alpha virt. eigenvalues -- 1.53132 1.54001 1.56090 1.56999 1.60895 Alpha virt. eigenvalues -- 1.62423 1.62525 1.64022 1.65985 1.70796 Alpha virt. eigenvalues -- 1.73472 1.74278 1.75835 1.76062 1.77412 Alpha virt. eigenvalues -- 1.80258 1.81750 1.82520 1.84168 1.86908 Alpha virt. eigenvalues -- 1.89150 1.91500 1.92344 1.95791 2.01055 Alpha virt. eigenvalues -- 2.03066 2.06083 2.07404 2.14741 2.18973 Alpha virt. eigenvalues -- 2.20022 2.25826 2.30040 2.31759 2.35585 Alpha virt. eigenvalues -- 2.42413 2.49995 2.51609 2.53000 2.58814 Alpha virt. eigenvalues -- 2.59230 2.60903 2.61461 2.66984 2.67773 Alpha virt. eigenvalues -- 2.70791 2.71754 2.74523 2.75794 2.78074 Alpha virt. eigenvalues -- 2.78722 2.80267 2.84371 2.85083 2.86866 Alpha virt. eigenvalues -- 2.90237 2.95026 3.01941 3.05403 3.06016 Alpha virt. eigenvalues -- 3.08627 3.09462 3.09868 3.12228 3.16979 Alpha virt. eigenvalues -- 3.18947 3.25312 3.27199 3.28219 3.29254 Alpha virt. eigenvalues -- 3.34422 3.35686 3.36228 3.41257 3.42921 Alpha virt. eigenvalues -- 3.44742 3.44780 3.46776 3.49649 3.53201 Alpha virt. eigenvalues -- 3.55033 3.57261 3.57316 3.58321 3.58518 Alpha virt. eigenvalues -- 3.59623 3.62387 3.62684 3.64719 3.74964 Alpha virt. eigenvalues -- 3.75096 3.76270 3.77958 3.83610 3.85526 Alpha virt. eigenvalues -- 3.86226 3.91777 3.92703 3.96403 3.99572 Alpha virt. eigenvalues -- 4.03008 4.07227 4.10887 4.12570 4.29190 Alpha virt. eigenvalues -- 4.40942 4.52828 4.61522 4.63144 4.79661 Alpha virt. eigenvalues -- 4.79786 4.80440 4.81036 4.94700 4.99213 Alpha virt. eigenvalues -- 5.00421 5.02159 5.03009 5.03890 5.09609 Alpha virt. eigenvalues -- 5.24459 5.29729 5.46570 5.49954 5.52907 Alpha virt. eigenvalues -- 5.84607 5.97660 6.12214 6.32210 6.70115 Alpha virt. eigenvalues -- 6.72000 6.73146 6.79213 6.79426 6.81885 Alpha virt. eigenvalues -- 6.86471 6.90155 6.93858 6.94507 7.00364 Alpha virt. eigenvalues -- 7.02398 7.05986 7.15242 7.15997 7.21819 Alpha virt. eigenvalues -- 7.24348 7.27698 7.30263 7.36408 23.67542 Alpha virt. eigenvalues -- 23.94336 24.03145 24.03929 24.13486 24.15125 Alpha virt. eigenvalues -- 24.17102 35.54270 49.92177 49.92803 50.02995 Alpha virt. eigenvalues -- 50.05348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.400906 -0.596921 -1.374375 -2.052842 0.146910 -1.155198 2 C -0.596921 10.716137 -0.396596 -0.686020 -1.695497 -0.433600 3 C -1.374375 -0.396596 11.479678 -2.957309 0.200159 -1.492391 4 C -2.052842 -0.686020 -2.957309 12.742252 -0.142261 -0.679214 5 C 0.146910 -1.695497 0.200159 -0.142261 7.653208 -0.101824 6 C -1.155198 -0.433600 -1.492391 -0.679214 -0.101824 10.094231 7 H -0.056783 0.037193 -0.006151 -0.000498 -0.116080 0.487918 8 C 0.094458 -0.535161 -0.036063 -0.108879 -0.745761 -0.034774 9 O -0.023655 0.020169 0.071648 -0.117279 0.207945 0.048817 10 H 0.007869 -0.004182 -0.011714 -0.020267 -0.068811 0.012234 11 O 0.094253 0.009548 0.029282 0.024869 -0.019237 -0.129664 12 H 0.003144 0.029940 -0.050310 0.484903 -0.109593 -0.011364 13 H -0.007589 -0.113539 0.514094 -0.064488 0.031228 -0.005470 14 N -0.064561 0.017425 -0.100413 0.091012 -0.037951 0.073029 15 O 0.257628 -0.486110 0.050077 0.019920 0.060114 0.041460 16 O 0.043101 -0.491304 0.283367 0.034751 0.060756 0.014862 17 H 0.523203 -0.115655 -0.003839 -0.003049 0.038325 -0.085074 7 8 9 10 11 12 1 C -0.056783 0.094458 -0.023655 0.007869 0.094253 0.003144 2 C 0.037193 -0.535161 0.020169 -0.004182 0.009548 0.029940 3 C -0.006151 -0.036063 0.071648 -0.011714 0.029282 -0.050310 4 C -0.000498 -0.108879 -0.117279 -0.020267 0.024869 0.484903 5 C -0.116080 -0.745761 0.207945 -0.068811 -0.019237 -0.109593 6 C 0.487918 -0.034774 0.048817 0.012234 -0.129664 -0.011364 7 H 0.513798 -0.002264 0.000325 -0.000042 0.006599 -0.000272 8 C -0.002264 6.223184 0.028084 0.081742 0.300216 -0.004077 9 O 0.000325 0.028084 8.017253 0.250586 -0.073323 0.009431 10 H -0.000042 0.081742 0.250586 0.398304 0.012201 -0.000308 11 O 0.006599 0.300216 -0.073323 0.012201 8.289906 0.000050 12 H -0.000272 -0.004077 0.009431 -0.000308 0.000050 0.512489 13 H 0.000069 0.001688 0.000040 -0.000001 0.000005 -0.004289 14 N -0.000350 -0.001020 -0.000009 0.000013 -0.000081 -0.000372 15 O 0.000134 0.007932 0.000016 0.000000 0.000001 0.000027 16 O 0.000038 0.006428 -0.000013 -0.000000 0.000006 0.000134 17 H -0.004187 0.002595 0.000038 -0.000000 -0.000003 0.000061 13 14 15 16 17 1 C -0.007589 -0.064561 0.257628 0.043101 0.523203 2 C -0.113539 0.017425 -0.486110 -0.491304 -0.115655 3 C 0.514094 -0.100413 0.050077 0.283367 -0.003839 4 C -0.064488 0.091012 0.019920 0.034751 -0.003049 5 C 0.031228 -0.037951 0.060114 0.060756 0.038325 6 C -0.005470 0.073029 0.041460 0.014862 -0.085074 7 H 0.000069 -0.000350 0.000134 0.000038 -0.004187 8 C 0.001688 -0.001020 0.007932 0.006428 0.002595 9 O 0.000040 -0.000009 0.000016 -0.000013 0.000038 10 H -0.000001 0.000013 0.000000 -0.000000 -0.000000 11 O 0.000005 -0.000081 0.000001 0.000006 -0.000003 12 H -0.004289 -0.000372 0.000027 0.000134 0.000061 13 H 0.501034 -0.009335 0.000183 0.002554 -0.000234 14 N -0.009335 6.179941 0.437559 0.437546 -0.009845 15 O 0.000183 0.437559 7.854768 -0.062162 0.002766 16 O 0.002554 0.437546 -0.062162 7.855316 0.000084 17 H -0.000234 -0.009845 0.002766 0.000084 0.501083 Mulliken charges: 1 1 C -0.239546 2 C 0.724173 3 C -0.199144 4 C -0.565601 5 C 0.638370 6 C -0.643976 7 H 0.140554 8 C 0.721672 9 O -0.440073 10 H 0.342374 11 O -0.544628 12 H 0.140407 13 H 0.154049 14 N -0.012587 15 O -0.184313 16 O -0.185463 17 H 0.153732 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085814 2 C 0.724173 3 C -0.045095 4 C -0.425193 5 C 0.638370 6 C -0.503422 8 C 0.721672 9 O -0.097698 11 O -0.544628 14 N -0.012587 15 O -0.184313 16 O -0.185463 Electronic spatial extent (au): = 2450.4644 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8623 Y= 4.0999 Z= -0.0000 Tot= 4.5030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8592 YY= -84.9442 ZZ= -67.9782 XY= -8.2215 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0680 YY= -12.0170 ZZ= 4.9490 XY= -8.2215 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0443 YYY= 118.2834 ZZZ= -0.0000 XYY= -42.1654 XXY= 0.0174 XXZ= -0.0000 XZZ= -0.1992 YZZ= -2.6731 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.0778 YYYY= -2573.5557 ZZZZ= -68.1272 XXXY= 14.4803 XXXZ= 0.0000 YYYX= -163.8487 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -545.9293 XXZZ= -98.2102 YYZZ= -407.7824 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.0713 N-N= 6.523202396581D+02 E-N=-2.768919582816D+03 KE= 6.232886269875D+02 Symmetry A' KE= 5.995331735829D+02 Symmetry A" KE= 2.375545340455D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205631 0.000000000 -0.000544911 2 6 -0.000298754 -0.000000000 0.000142131 3 6 -0.000256492 -0.000000000 0.000997771 4 6 0.000679303 -0.000000000 0.000352160 5 6 -0.001189862 -0.000000000 -0.000345879 6 6 -0.000042114 -0.000000000 -0.000067269 7 1 -0.001056795 -0.000000000 0.000326104 8 6 0.003426739 0.000000000 0.009790211 9 8 -0.004866072 0.000000000 -0.003434778 10 1 0.002356643 -0.000000000 0.000423218 11 8 -0.000250270 0.000000000 -0.006198641 12 1 -0.000582624 0.000000000 0.000446422 13 1 0.001133830 -0.000000000 -0.000242647 14 7 0.008373670 -0.000000000 -0.004397289 15 8 -0.003634425 -0.000000000 0.001522148 16 8 -0.003310388 -0.000000000 0.002012368 17 1 0.000723240 -0.000000000 -0.000781118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790211 RMS 0.002491407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006171475 RMS 0.001319025 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00645 0.00645 0.00888 0.01348 0.01726 Eigenvalues --- 0.01806 0.02149 0.02192 0.02209 0.02234 Eigenvalues --- 0.02247 0.02254 0.02260 0.02312 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22991 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.33369 0.34668 Eigenvalues --- 0.35788 0.35897 0.35968 0.35972 0.42626 Eigenvalues --- 0.43029 0.46543 0.46969 0.47665 0.47977 Eigenvalues --- 0.53401 0.54363 0.93515 0.93638 1.01934 RFO step: Lambda=-3.84031325D-04 EMin= 6.44907475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00648150 RMS(Int)= 0.00005679 Iteration 2 RMS(Cart)= 0.00005570 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.30D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62465 0.00052 0.00000 0.00112 0.00112 2.62577 R2 2.61840 -0.00103 0.00000 -0.00214 -0.00214 2.61627 R3 2.04126 -0.00024 0.00000 -0.00067 -0.00067 2.04059 R4 2.62275 0.00073 0.00000 0.00157 0.00157 2.62432 R5 2.79517 -0.00167 0.00000 -0.00481 -0.00481 2.79036 R6 2.62127 -0.00093 0.00000 -0.00194 -0.00194 2.61933 R7 2.04132 -0.00029 0.00000 -0.00082 -0.00082 2.04050 R8 2.63972 0.00030 0.00000 0.00061 0.00061 2.64033 R9 2.04243 -0.00027 0.00000 -0.00075 -0.00075 2.04168 R10 2.63926 0.00060 0.00000 0.00126 0.00126 2.64052 R11 2.81709 0.00027 0.00000 0.00082 0.00082 2.81791 R12 2.04414 -0.00037 0.00000 -0.00103 -0.00103 2.04311 R13 2.55703 -0.00380 0.00000 -0.00699 -0.00699 2.55004 R14 2.27874 0.00617 0.00000 0.00605 0.00605 2.28479 R15 1.83281 0.00162 0.00000 0.00303 0.00303 1.83584 R16 2.31300 0.00219 0.00000 0.00233 0.00233 2.31534 R17 2.31354 0.00194 0.00000 0.00207 0.00207 2.31561 A1 2.06928 -0.00058 0.00000 -0.00247 -0.00247 2.06681 A2 2.08981 0.00135 0.00000 0.00783 0.00783 2.09764 A3 2.12410 -0.00077 0.00000 -0.00536 -0.00536 2.11874 A4 2.13459 0.00071 0.00000 0.00307 0.00307 2.13766 A5 2.07480 -0.00054 0.00000 -0.00226 -0.00226 2.07254 A6 2.07380 -0.00017 0.00000 -0.00081 -0.00081 2.07298 A7 2.07126 -0.00040 0.00000 -0.00161 -0.00161 2.06964 A8 2.08906 0.00134 0.00000 0.00795 0.00795 2.09700 A9 2.12287 -0.00095 0.00000 -0.00633 -0.00633 2.11654 A10 2.09569 -0.00016 0.00000 -0.00070 -0.00070 2.09499 A11 2.09500 -0.00062 0.00000 -0.00400 -0.00400 2.09100 A12 2.09250 0.00078 0.00000 0.00469 0.00469 2.09719 A13 2.09693 0.00039 0.00000 0.00150 0.00150 2.09844 A14 2.12938 -0.00105 0.00000 -0.00415 -0.00415 2.12523 A15 2.05688 0.00066 0.00000 0.00265 0.00265 2.05952 A16 2.09863 0.00004 0.00000 0.00021 0.00021 2.09883 A17 2.10862 -0.00109 0.00000 -0.00675 -0.00675 2.10187 A18 2.07594 0.00104 0.00000 0.00655 0.00655 2.08248 A19 1.97219 -0.00004 0.00000 -0.00016 -0.00016 1.97203 A20 2.17291 -0.00070 0.00000 -0.00280 -0.00280 2.17011 A21 2.13808 0.00074 0.00000 0.00296 0.00296 2.14104 A22 1.86179 0.00323 0.00000 0.02016 0.02016 1.88194 A23 2.05169 0.00247 0.00000 0.00985 0.00985 2.06154 A24 2.05170 0.00265 0.00000 0.01058 0.01058 2.06228 A25 2.17979 -0.00512 0.00000 -0.02043 -0.02043 2.15936 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006171 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.030803 0.001800 NO RMS Displacement 0.006493 0.001200 NO Predicted change in Energy=-1.923166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001715 -0.000000 -0.001891 2 6 0 0.002415 -0.000000 1.387601 3 6 0 1.176141 0.000000 2.129849 4 6 0 2.387157 0.000000 1.455542 5 6 0 2.409703 -0.000000 0.058522 6 6 0 1.213946 -0.000000 -0.664403 7 1 0 1.248635 -0.000000 -1.745015 8 6 0 3.690004 -0.000000 -0.705957 9 8 0 4.779365 0.000000 0.090429 10 1 0 5.565278 0.000000 -0.480644 11 8 0 3.763735 -0.000000 -1.912767 12 1 0 3.312426 0.000000 2.013364 13 1 0 1.135459 0.000000 3.208870 14 7 0 -1.290068 -0.000000 2.101623 15 8 0 -2.318044 -0.000000 1.434960 16 8 0 -1.273853 0.000000 3.326883 17 1 0 -0.936731 -0.000000 -0.542061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389498 0.000000 3 C 2.435500 1.388728 0.000000 4 C 2.798360 2.385710 1.386091 0.000000 5 C 2.412175 2.749816 2.410824 1.397202 0.000000 6 C 1.384469 2.382967 2.794508 2.422931 1.397304 7 H 2.145194 3.371402 3.875542 3.397028 2.144954 8 C 3.758257 4.240436 3.789631 2.523785 1.491173 9 O 4.781971 4.949940 4.140344 2.754304 2.369876 10 H 5.587541 5.868201 5.106779 3.721460 3.201304 11 O 4.222566 5.003995 4.799832 3.638746 2.391523 12 H 3.878760 3.368642 2.139458 1.080411 2.153211 13 H 3.406192 2.144949 1.079787 2.154276 3.398292 14 N 2.466703 1.476597 2.466371 3.733552 4.226414 15 O 2.725789 2.320942 3.562612 4.705247 4.924041 16 O 3.563575 2.321566 2.726786 4.111558 4.924507 17 H 1.079833 2.146064 3.406367 3.877970 3.399900 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 2.476407 2.653285 0.000000 9 O 3.644446 3.979310 1.349422 0.000000 10 H 4.355210 4.498004 1.888761 0.971485 0.000000 11 O 2.838985 2.520688 1.209060 2.245952 2.301420 12 H 3.402067 4.287732 2.745410 2.418592 3.360866 13 H 3.874068 4.955177 4.674566 4.796115 5.765050 14 N 3.731084 4.608865 5.716959 6.393975 7.325563 15 O 4.108805 4.778435 6.378101 7.223640 8.112725 16 O 4.703138 5.664547 6.395598 6.864115 7.827577 17 H 2.154153 2.494578 4.629636 5.750982 6.502298 11 12 13 14 15 11 O 0.000000 12 H 3.951986 0.000000 13 H 5.756648 2.483630 0.000000 14 N 6.454166 4.603340 2.666304 0.000000 15 O 6.942285 5.660101 3.882453 1.225224 0.000000 16 O 7.268509 4.770669 2.412200 1.225367 2.160950 17 H 4.896245 4.958380 4.285260 2.667192 2.411772 16 17 16 O 0.000000 17 H 3.883604 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246595 -0.712432 0.000000 2 6 0 0.037380 -1.396906 0.000000 3 6 0 -1.188691 -0.744744 -0.000000 4 6 0 -1.202546 0.641278 -0.000000 5 6 0 0.000000 1.352656 -0.000000 6 6 0 1.220193 0.671784 0.000000 7 1 0 2.141835 1.237030 0.000000 8 6 0 0.030177 2.843524 -0.000000 9 8 0 -1.201152 3.395582 -0.000000 10 1 0 -1.094188 4.361161 -0.000000 11 8 0 1.042124 3.505180 0.000000 12 1 0 -2.145356 1.168910 -0.000000 13 1 0 -2.105982 -1.314407 -0.000000 14 7 0 0.057073 -2.873372 0.000000 15 8 0 1.145302 -3.436338 0.000000 16 8 0 -1.015444 -3.466020 -0.000000 17 1 0 2.178897 -1.257273 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0061283 0.4728417 0.4085758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.1938766137 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 1.246595 -0.712432 0.000000 2 C 2 1.9255 1.100 0.037380 -1.396906 0.000000 3 C 3 1.9255 1.100 -1.188691 -0.744744 -0.000000 4 C 4 1.9255 1.100 -1.202546 0.641278 -0.000000 5 C 5 1.9255 1.100 0.000000 1.352656 0.000000 6 C 6 1.9255 1.100 1.220193 0.671784 0.000000 7 H 7 1.4430 1.100 2.141835 1.237030 0.000000 8 C 8 1.9255 1.100 0.030177 2.843524 -0.000000 9 O 9 1.7500 1.100 -1.201152 3.395582 -0.000000 10 H 10 1.4430 1.100 -1.094188 4.361161 -0.000000 11 O 11 1.7500 1.100 1.042124 3.505180 -0.000000 12 H 12 1.4430 1.100 -2.145356 1.168910 -0.000000 13 H 13 1.4430 1.100 -2.105982 -1.314407 -0.000000 14 N 14 1.8300 1.100 0.057073 -2.873372 -0.000000 15 O 15 1.7500 1.100 1.145302 -3.436338 0.000000 16 O 16 1.7500 1.100 -1.015444 -3.466020 -0.000000 17 H 17 1.4430 1.100 2.178897 -1.257273 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.32D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262285/Gau-46131.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000662 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1294 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 936 630. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -625.536977821 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604128 -0.000000000 0.000353364 2 6 -0.001354114 0.000000000 0.000854994 3 6 -0.000787030 0.000000000 0.000306658 4 6 0.000299942 -0.000000000 -0.000290429 5 6 -0.000368234 0.000000000 -0.000421881 6 6 0.000741354 0.000000000 0.000082533 7 1 -0.000171216 -0.000000000 0.000022471 8 6 0.003026800 -0.000000000 0.003608213 9 8 -0.002231623 -0.000000000 -0.001758452 10 1 -0.000204343 -0.000000000 0.000150490 11 8 -0.000318587 -0.000000000 -0.001865409 12 1 -0.000118069 0.000000000 0.000052502 13 1 0.000149113 0.000000000 -0.000008492 14 7 0.001486349 0.000000000 -0.000673099 15 8 -0.000953456 -0.000000000 -0.002070040 16 8 0.001267491 -0.000000000 0.001774690 17 1 0.000139751 0.000000000 -0.000118111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608213 RMS 0.001004165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916150 RMS 0.000626322 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.92D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D-01 1.1868D-01 Trust test= 9.97D-01 RLast= 3.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.00645 0.00888 0.01351 0.01727 Eigenvalues --- 0.01808 0.02149 0.02191 0.02209 0.02234 Eigenvalues --- 0.02247 0.02254 0.02260 0.02312 0.14209 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.22002 Eigenvalues --- 0.22842 0.23893 0.24453 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29463 0.33370 0.35739 Eigenvalues --- 0.35884 0.35942 0.35970 0.37136 0.42619 Eigenvalues --- 0.43052 0.46554 0.47057 0.47702 0.48203 Eigenvalues --- 0.51444 0.54954 0.90127 0.93572 0.99645 RFO step: Lambda=-6.47996351D-05 EMin= 6.44907475D-03 Quartic linear search produced a step of -0.00171. Iteration 1 RMS(Cart)= 0.00223789 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62577 -0.00011 -0.00000 -0.00004 -0.00005 2.62572 R2 2.61627 0.00038 0.00000 0.00042 0.00042 2.61669 R3 2.04059 -0.00006 0.00000 -0.00029 -0.00028 2.04030 R4 2.62432 -0.00029 -0.00000 -0.00034 -0.00035 2.62397 R5 2.79036 -0.00204 0.00001 -0.00670 -0.00670 2.78367 R6 2.61933 0.00040 0.00000 0.00051 0.00051 2.61984 R7 2.04050 -0.00001 0.00000 -0.00018 -0.00018 2.04033 R8 2.64033 0.00006 -0.00000 0.00024 0.00024 2.64057 R9 2.04168 -0.00007 0.00000 -0.00033 -0.00033 2.04135 R10 2.64052 -0.00029 -0.00000 -0.00042 -0.00042 2.64010 R11 2.81791 0.00016 -0.00000 0.00063 0.00063 2.81854 R12 2.04311 -0.00003 0.00000 -0.00025 -0.00025 2.04286 R13 2.55004 -0.00292 0.00001 -0.00655 -0.00653 2.54350 R14 2.28479 0.00184 -0.00001 0.00284 0.00283 2.28762 R15 1.83584 -0.00025 -0.00001 0.00004 0.00004 1.83588 R16 2.31534 0.00193 -0.00000 0.00245 0.00245 2.31778 R17 2.31561 0.00179 -0.00000 0.00227 0.00226 2.31787 A1 2.06681 -0.00002 0.00000 -0.00057 -0.00056 2.06624 A2 2.09764 0.00019 -0.00001 0.00250 0.00249 2.10013 A3 2.11874 -0.00016 0.00001 -0.00193 -0.00193 2.11681 A4 2.13766 0.00008 -0.00001 0.00081 0.00081 2.13847 A5 2.07254 0.00003 0.00000 -0.00027 -0.00027 2.07227 A6 2.07298 -0.00010 0.00000 -0.00054 -0.00054 2.07245 A7 2.06964 -0.00011 0.00000 -0.00075 -0.00075 2.06889 A8 2.09700 0.00021 -0.00001 0.00254 0.00253 2.09953 A9 2.11654 -0.00010 0.00001 -0.00179 -0.00178 2.11476 A10 2.09499 0.00013 0.00000 0.00048 0.00048 2.09547 A11 2.09100 -0.00017 0.00001 -0.00165 -0.00165 2.08936 A12 2.09719 0.00004 -0.00001 0.00117 0.00117 2.09836 A13 2.09844 -0.00016 -0.00000 -0.00038 -0.00038 2.09805 A14 2.12523 0.00004 0.00001 -0.00056 -0.00055 2.12467 A15 2.05952 0.00012 -0.00000 0.00094 0.00093 2.06046 A16 2.09883 0.00009 -0.00000 0.00041 0.00041 2.09925 A17 2.10187 -0.00022 0.00001 -0.00243 -0.00242 2.09945 A18 2.08248 0.00013 -0.00001 0.00201 0.00200 2.08449 A19 1.97203 0.00009 0.00000 0.00034 0.00034 1.97237 A20 2.17011 -0.00054 0.00000 -0.00263 -0.00263 2.16748 A21 2.14104 0.00045 -0.00001 0.00229 0.00229 2.14333 A22 1.88194 0.00000 -0.00003 0.00345 0.00341 1.88536 A23 2.06154 -0.00092 -0.00002 -0.00199 -0.00201 2.05954 A24 2.06228 -0.00098 -0.00002 -0.00211 -0.00213 2.06015 A25 2.15936 0.00190 0.00003 0.00410 0.00414 2.16350 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.010365 0.001800 NO RMS Displacement 0.002239 0.001200 NO Predicted change in Energy=-3.240656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002517 0.000000 -0.001579 2 6 0 0.002061 0.000000 1.387887 3 6 0 1.175274 -0.000000 2.130603 4 6 0 2.386344 -0.000000 1.455840 5 6 0 2.409189 -0.000000 0.058698 6 6 0 1.213500 0.000000 -0.663906 7 1 0 1.245835 0.000000 -1.744458 8 6 0 3.690359 -0.000000 -0.704975 9 8 0 4.776591 -0.000000 0.089834 10 1 0 5.564708 -0.000000 -0.478229 11 8 0 3.761932 -0.000000 -1.913413 12 1 0 3.310692 -0.000000 2.014846 13 1 0 1.136802 -0.000000 3.209611 14 7 0 -1.287281 0.000000 2.100267 15 8 0 -2.315039 0.000000 1.430893 16 8 0 -1.268368 0.000000 3.326685 17 1 0 -0.936230 0.000000 -0.543698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389473 0.000000 3 C 2.435855 1.388544 0.000000 4 C 2.798344 2.385251 1.386360 0.000000 5 C 2.412460 2.749729 2.411500 1.397329 0.000000 6 C 1.384692 2.382737 2.794770 2.422578 1.397079 7 H 2.143830 3.370245 3.875703 3.397450 2.145872 8 C 3.759269 4.240709 3.790271 2.523802 1.491507 9 O 4.779983 4.947836 4.139351 2.753045 2.367607 10 H 5.587592 5.867318 5.106185 3.720567 3.200873 11 O 4.222106 5.003519 4.800506 3.639245 2.391471 12 H 3.878573 3.367509 2.138553 1.080235 2.153885 13 H 3.407314 2.146233 1.079694 2.153385 3.398120 14 N 2.463407 1.473054 2.462741 3.729719 4.222782 15 O 2.720246 2.317500 3.559758 4.701450 4.919477 16 O 3.560859 2.317958 2.720661 4.105725 4.919772 17 H 1.079682 2.147420 3.407394 3.877841 3.399223 6 7 8 9 10 6 C 0.000000 7 H 1.081036 0.000000 8 C 2.477200 2.656356 0.000000 9 O 3.641943 3.978802 1.345964 0.000000 10 H 4.355168 4.500667 1.888014 0.971505 0.000000 11 O 2.838269 2.521763 1.210556 2.245558 2.304291 12 H 3.402047 4.289056 2.746192 2.419614 3.360953 13 H 3.874275 4.955268 4.673824 4.793858 5.762508 14 N 3.727539 4.604191 5.713692 6.388457 7.321092 15 O 4.103507 4.771025 6.373912 7.217317 8.107722 16 O 4.699412 5.660185 6.390873 6.857021 7.821016 17 H 2.153088 2.490629 4.629400 5.747843 6.501268 11 12 13 14 15 11 O 0.000000 12 H 3.954090 0.000000 13 H 5.756446 2.480577 0.000000 14 N 6.450129 4.598766 2.665862 0.000000 15 O 6.936423 5.655958 3.883175 1.226519 0.000000 16 O 7.263782 4.763267 2.408018 1.226564 2.165536 17 H 4.893756 4.958074 4.287749 2.667168 2.408345 16 17 16 O 0.000000 17 H 3.884608 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246546 -0.713774 -0.000000 2 6 0 0.037107 -1.397802 -0.000000 3 6 0 -1.189092 -0.746274 0.000000 4 6 0 -1.202528 0.640022 0.000000 5 6 0 -0.000000 1.351676 0.000000 6 6 0 1.219856 0.670662 -0.000000 7 1 0 2.142632 1.233799 -0.000000 8 6 0 0.029099 2.842900 -0.000000 9 8 0 -1.199290 3.393065 0.000000 10 1 0 -1.095998 4.359063 0.000000 11 8 0 1.043553 3.503450 -0.000000 12 1 0 -2.145893 1.166302 0.000000 13 1 0 -2.107488 -1.313978 0.000000 14 7 0 0.056619 -2.870726 -0.000000 15 8 0 1.147075 -3.432200 -0.000000 16 8 0 -1.018262 -3.461566 0.000000 17 1 0 2.179877 -1.256551 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0032513 0.4735972 0.4090864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3917493505 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 1.246546 -0.713774 -0.000000 2 C 2 1.9255 1.100 0.037107 -1.397802 -0.000000 3 C 3 1.9255 1.100 -1.189092 -0.746274 0.000000 4 C 4 1.9255 1.100 -1.202528 0.640022 0.000000 5 C 5 1.9255 1.100 -0.000000 1.351676 -0.000000 6 C 6 1.9255 1.100 1.219856 0.670662 -0.000000 7 H 7 1.4430 1.100 2.142632 1.233799 -0.000000 8 C 8 1.9255 1.100 0.029099 2.842900 0.000000 9 O 9 1.7500 1.100 -1.199290 3.393065 0.000000 10 H 10 1.4430 1.100 -1.095998 4.359063 0.000000 11 O 11 1.7500 1.100 1.043553 3.503450 -0.000000 12 H 12 1.4430 1.100 -2.145893 1.166302 0.000000 13 H 13 1.4430 1.100 -2.107488 -1.313978 0.000000 14 N 14 1.8300 1.100 0.056619 -2.870726 0.000000 15 O 15 1.7500 1.100 1.147075 -3.432200 -0.000000 16 O 16 1.7500 1.100 -1.018262 -3.461566 0.000000 17 H 17 1.4430 1.100 2.179877 -1.256551 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.32D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262285/Gau-46131.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1409 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 381 262. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -625.537013269 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228860 -0.000000000 0.000063089 2 6 -0.000854814 0.000000000 0.000467586 3 6 0.000104679 -0.000000000 -0.000181350 4 6 -0.000018538 0.000000000 -0.000164560 5 6 -0.000147701 0.000000000 -0.000207548 6 6 0.000277980 0.000000000 0.000060986 7 1 0.000095011 -0.000000000 -0.000053268 8 6 0.001124590 -0.000000000 0.000815307 9 8 -0.000557981 -0.000000000 -0.000663722 10 1 -0.000274810 -0.000000000 0.000027996 11 8 -0.000083787 -0.000000000 -0.000138790 12 1 0.000079454 -0.000000000 -0.000024681 13 1 -0.000077141 -0.000000000 -0.000034237 14 7 0.000493555 0.000000000 -0.000222277 15 8 -0.000275421 -0.000000000 -0.000041105 16 8 -0.000113954 0.000000000 0.000221895 17 1 0.000000017 -0.000000000 0.000074680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124590 RMS 0.000296085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047906 RMS 0.000181408 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.54D-05 DEPred=-3.24D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.1858D-02 Trust test= 1.09D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00645 0.00645 0.00888 0.01353 0.01727 Eigenvalues --- 0.01808 0.02149 0.02191 0.02208 0.02234 Eigenvalues --- 0.02247 0.02254 0.02260 0.02312 0.14711 Eigenvalues --- 0.16000 0.16000 0.16006 0.16088 0.21999 Eigenvalues --- 0.22332 0.23262 0.24713 0.25000 0.25000 Eigenvalues --- 0.25000 0.25981 0.28367 0.33319 0.35801 Eigenvalues --- 0.35894 0.35912 0.35970 0.38685 0.42837 Eigenvalues --- 0.43089 0.44938 0.46600 0.47463 0.47818 Eigenvalues --- 0.48612 0.53891 0.89898 0.93572 1.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.33889594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14064 -0.14064 Iteration 1 RMS(Cart)= 0.00114856 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.92D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 0.00011 -0.00001 0.00032 0.00032 2.62604 R2 2.61669 0.00032 0.00006 0.00066 0.00072 2.61741 R3 2.04030 -0.00004 -0.00004 -0.00013 -0.00017 2.04013 R4 2.62397 0.00008 -0.00005 0.00027 0.00022 2.62419 R5 2.78367 -0.00011 -0.00094 -0.00037 -0.00132 2.78235 R6 2.61984 0.00028 0.00007 0.00057 0.00064 2.62048 R7 2.04033 -0.00003 -0.00002 -0.00012 -0.00014 2.04018 R8 2.64057 -0.00009 0.00003 -0.00022 -0.00019 2.64038 R9 2.04135 0.00006 -0.00005 0.00015 0.00011 2.04145 R10 2.64010 -0.00026 -0.00006 -0.00059 -0.00065 2.63945 R11 2.81854 0.00016 0.00009 0.00054 0.00062 2.81916 R12 2.04286 0.00006 -0.00004 0.00014 0.00011 2.04297 R13 2.54350 -0.00105 -0.00092 -0.00222 -0.00314 2.54036 R14 2.28762 0.00013 0.00040 0.00029 0.00068 2.28830 R15 1.83588 -0.00024 0.00001 -0.00039 -0.00039 1.83549 R16 2.31778 0.00025 0.00034 0.00032 0.00067 2.31845 R17 2.31787 0.00022 0.00032 0.00028 0.00060 2.31847 A1 2.06624 0.00026 -0.00008 0.00118 0.00110 2.06735 A2 2.10013 -0.00019 0.00035 -0.00088 -0.00053 2.09960 A3 2.11681 -0.00006 -0.00027 -0.00031 -0.00058 2.11624 A4 2.13847 -0.00049 0.00011 -0.00205 -0.00193 2.13653 A5 2.07227 0.00026 -0.00004 0.00108 0.00105 2.07332 A6 2.07245 0.00022 -0.00008 0.00097 0.00089 2.07334 A7 2.06889 0.00021 -0.00011 0.00098 0.00087 2.06977 A8 2.09953 -0.00018 0.00036 -0.00085 -0.00049 2.09904 A9 2.11476 -0.00002 -0.00025 -0.00013 -0.00038 2.11438 A10 2.09547 0.00012 0.00007 0.00043 0.00050 2.09597 A11 2.08936 0.00001 -0.00023 0.00011 -0.00012 2.08923 A12 2.09836 -0.00012 0.00016 -0.00054 -0.00038 2.09798 A13 2.09805 -0.00016 -0.00005 -0.00081 -0.00086 2.09719 A14 2.12467 0.00014 -0.00008 0.00058 0.00050 2.12518 A15 2.06046 0.00002 0.00013 0.00023 0.00036 2.06082 A16 2.09925 0.00008 0.00006 0.00026 0.00032 2.09956 A17 2.09945 0.00006 -0.00034 0.00035 0.00001 2.09947 A18 2.08449 -0.00013 0.00028 -0.00061 -0.00033 2.08416 A19 1.97237 0.00028 0.00005 0.00121 0.00125 1.97362 A20 2.16748 -0.00024 -0.00037 -0.00111 -0.00148 2.16600 A21 2.14333 -0.00003 0.00032 -0.00009 0.00023 2.14356 A22 1.88536 -0.00025 0.00048 -0.00115 -0.00067 1.88469 A23 2.05954 0.00009 -0.00028 0.00076 0.00048 2.06001 A24 2.06015 0.00009 -0.00030 0.00080 0.00050 2.06065 A25 2.16350 -0.00018 0.00058 -0.00156 -0.00098 2.16253 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.005391 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-4.169534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001916 -0.000000 -0.001011 2 6 0 0.000856 -0.000000 1.388628 3 6 0 1.174639 0.000000 2.130662 4 6 0 2.386167 0.000000 1.456023 5 6 0 2.410046 -0.000000 0.058999 6 6 0 1.214563 -0.000000 -0.663281 7 1 0 1.247125 -0.000000 -1.743884 8 6 0 3.691683 -0.000000 -0.704536 9 8 0 4.777378 0.000000 0.088190 10 1 0 5.564367 0.000000 -0.481081 11 8 0 3.761775 -0.000000 -1.913424 12 1 0 3.310359 0.000000 2.015393 13 1 0 1.136324 0.000000 3.209598 14 7 0 -1.288058 -0.000000 2.100342 15 8 0 -2.316262 -0.000000 1.431005 16 8 0 -1.270063 0.000000 3.327092 17 1 0 -0.935131 -0.000000 -0.543808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389642 0.000000 3 C 2.434812 1.388661 0.000000 4 C 2.797479 2.386262 1.386699 0.000000 5 C 2.412708 2.751746 2.412056 1.397228 0.000000 6 C 1.385071 2.383991 2.794228 2.421592 1.396735 7 H 2.144227 3.371323 3.875224 3.396590 2.145407 8 C 3.760003 4.243057 3.791287 2.524359 1.491838 9 O 4.780126 4.950383 4.141427 2.754788 2.367512 10 H 5.586947 5.869281 5.107926 3.722006 3.200223 11 O 4.221693 5.004803 4.800822 3.639433 2.391155 12 H 3.877764 3.368330 2.138828 1.080290 2.153612 13 H 3.406407 2.145978 1.079617 2.153400 3.398330 14 N 2.463706 1.472357 2.462883 3.730291 4.224104 15 O 2.721556 2.317506 3.560324 4.702495 4.921421 16 O 3.561526 2.317947 2.721767 4.107178 4.921751 17 H 1.079591 2.147180 3.406452 3.876898 3.399056 6 7 8 9 10 6 C 0.000000 7 H 1.081093 0.000000 8 C 2.477463 2.656333 0.000000 9 O 3.641203 3.977333 1.344302 0.000000 10 H 4.353618 4.498138 1.885969 0.971299 0.000000 11 O 2.837454 2.520359 1.210918 2.244528 2.302377 12 H 3.401126 4.288251 2.746529 2.422035 3.363471 13 H 3.873670 4.954721 4.674431 4.795880 5.764432 14 N 3.728368 4.604913 5.715344 6.390482 7.322532 15 O 4.105211 4.772593 6.376201 7.219617 8.109278 16 O 4.700685 5.661363 6.393195 6.860177 7.823785 17 H 2.153011 2.490466 4.629604 5.747362 6.499800 11 12 13 14 15 11 O 0.000000 12 H 3.954665 0.000000 13 H 5.756592 2.480435 0.000000 14 N 6.450669 4.599202 2.666098 0.000000 15 O 6.937416 5.656888 3.883780 1.226873 0.000000 16 O 7.265150 4.764538 2.409254 1.226881 2.165566 17 H 4.892522 4.957186 4.287072 2.667600 2.409857 16 17 16 O 0.000000 17 H 3.885363 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245401 -0.714002 0.000000 2 6 0 0.036361 -1.399077 0.000000 3 6 0 -1.189200 -0.746099 0.000000 4 6 0 -1.202273 0.640539 -0.000000 5 6 0 -0.000000 1.352429 -0.000000 6 6 0 1.219130 0.670820 -0.000000 7 1 0 2.142120 1.233716 -0.000000 8 6 0 0.029498 2.843975 -0.000000 9 8 0 -1.196538 3.395321 -0.000000 10 1 0 -1.091153 4.360886 -0.000000 11 8 0 1.045407 3.502951 -0.000000 12 1 0 -2.145612 1.166978 -0.000000 13 1 0 -2.107896 -1.313170 0.000000 14 7 0 0.055498 -2.871310 0.000000 15 8 0 1.145862 -3.433737 0.000000 16 8 0 -1.019513 -3.462571 0.000000 17 1 0 2.178801 -1.256480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0051907 0.4733021 0.4089021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3427497290 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 1.245401 -0.714002 0.000000 2 C 2 1.9255 1.100 0.036361 -1.399077 0.000000 3 C 3 1.9255 1.100 -1.189200 -0.746099 0.000000 4 C 4 1.9255 1.100 -1.202273 0.640539 -0.000000 5 C 5 1.9255 1.100 -0.000000 1.352429 -0.000000 6 C 6 1.9255 1.100 1.219130 0.670820 -0.000000 7 H 7 1.4430 1.100 2.142120 1.233716 -0.000000 8 C 8 1.9255 1.100 0.029498 2.843975 -0.000000 9 O 9 1.7500 1.100 -1.196538 3.395321 -0.000000 10 H 10 1.4430 1.100 -1.091153 4.360886 -0.000000 11 O 11 1.7500 1.100 1.045407 3.502951 -0.000000 12 H 12 1.4430 1.100 -2.145612 1.166978 -0.000000 13 H 13 1.4430 1.100 -2.107896 -1.313170 0.000000 14 N 14 1.8300 1.100 0.055498 -2.871310 0.000000 15 O 15 1.7500 1.100 1.145862 -3.433737 0.000000 16 O 16 1.7500 1.100 -1.019513 -3.462571 0.000000 17 H 17 1.4430 1.100 2.178801 -1.256480 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.33D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262285/Gau-46131.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000234 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1291 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1367 125. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -625.537017341 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220066 -0.000000000 -0.000058587 2 6 -0.000209979 -0.000000000 0.000075855 3 6 0.000238252 -0.000000000 -0.000123677 4 6 -0.000119334 -0.000000000 0.000056149 5 6 -0.000053319 0.000000000 -0.000005722 6 6 -0.000136437 0.000000000 0.000014790 7 1 0.000031977 0.000000000 -0.000014059 8 6 0.000065768 0.000000000 -0.000062616 9 8 -0.000011434 0.000000000 0.000007123 10 1 0.000006410 -0.000000000 -0.000012947 11 8 -0.000034833 0.000000000 0.000100900 12 1 0.000040723 0.000000000 0.000012429 13 1 -0.000044934 0.000000000 0.000041957 14 7 -0.000168318 0.000000000 0.000091652 15 8 0.000153058 -0.000000000 -0.000007926 16 8 0.000086957 0.000000000 -0.000126773 17 1 -0.000064623 0.000000000 0.000011452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238252 RMS 0.000080180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138293 RMS 0.000042661 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.07D-06 DEPred=-4.17D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-03 DXNew= 5.0454D-01 1.6724D-02 Trust test= 9.77D-01 RLast= 5.57D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00645 0.00645 0.00888 0.01354 0.01727 Eigenvalues --- 0.01807 0.02149 0.02191 0.02208 0.02234 Eigenvalues --- 0.02247 0.02254 0.02260 0.02312 0.14865 Eigenvalues --- 0.15999 0.16000 0.16007 0.16091 0.20682 Eigenvalues --- 0.22018 0.23146 0.24629 0.24997 0.25000 Eigenvalues --- 0.25000 0.25295 0.28925 0.33244 0.35785 Eigenvalues --- 0.35858 0.35965 0.36018 0.38905 0.43043 Eigenvalues --- 0.43647 0.45054 0.46626 0.47455 0.47895 Eigenvalues --- 0.50517 0.54061 0.91954 0.93576 0.99749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.45345695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02229 -0.02549 0.00320 Iteration 1 RMS(Cart)= 0.00014659 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00002 0.00001 0.00005 0.00006 2.62610 R2 2.61741 -0.00010 0.00001 -0.00021 -0.00020 2.61721 R3 2.04013 0.00005 -0.00000 0.00014 0.00013 2.04027 R4 2.62419 0.00007 0.00001 0.00014 0.00015 2.62434 R5 2.78235 -0.00008 -0.00001 -0.00018 -0.00019 2.78216 R6 2.62048 -0.00013 0.00001 -0.00027 -0.00026 2.62022 R7 2.04018 0.00004 -0.00000 0.00012 0.00011 2.04029 R8 2.64038 -0.00000 -0.00000 -0.00001 -0.00002 2.64036 R9 2.04145 0.00004 0.00000 0.00011 0.00012 2.04157 R10 2.63945 0.00001 -0.00001 0.00003 0.00002 2.63947 R11 2.81916 0.00001 0.00001 0.00001 0.00003 2.81919 R12 2.04297 0.00001 0.00000 0.00004 0.00004 2.04301 R13 2.54036 -0.00001 -0.00005 0.00003 -0.00002 2.54034 R14 2.28830 -0.00010 0.00001 -0.00011 -0.00010 2.28820 R15 1.83549 0.00001 -0.00001 0.00003 0.00002 1.83551 R16 2.31845 -0.00012 0.00001 -0.00015 -0.00014 2.31831 R17 2.31847 -0.00013 0.00001 -0.00015 -0.00014 2.31833 A1 2.06735 0.00003 0.00003 0.00013 0.00016 2.06750 A2 2.09960 -0.00006 -0.00002 -0.00033 -0.00035 2.09925 A3 2.11624 0.00003 -0.00001 0.00020 0.00020 2.11643 A4 2.13653 -0.00004 -0.00005 -0.00015 -0.00020 2.13633 A5 2.07332 0.00002 0.00002 0.00006 0.00008 2.07340 A6 2.07334 0.00002 0.00002 0.00010 0.00012 2.07345 A7 2.06977 0.00002 0.00002 0.00010 0.00013 2.06989 A8 2.09904 -0.00006 -0.00002 -0.00032 -0.00034 2.09870 A9 2.11438 0.00003 -0.00000 0.00022 0.00022 2.11460 A10 2.09597 -0.00002 0.00001 -0.00008 -0.00008 2.09590 A11 2.08923 0.00002 0.00000 0.00011 0.00011 2.08935 A12 2.09798 -0.00000 -0.00001 -0.00003 -0.00004 2.09794 A13 2.09719 0.00003 -0.00002 0.00013 0.00012 2.09730 A14 2.12518 -0.00003 0.00001 -0.00012 -0.00011 2.12506 A15 2.06082 -0.00000 0.00001 -0.00001 -0.00000 2.06082 A16 2.09956 -0.00003 0.00001 -0.00013 -0.00012 2.09944 A17 2.09947 0.00005 0.00001 0.00026 0.00027 2.09974 A18 2.08416 -0.00002 -0.00001 -0.00013 -0.00015 2.08401 A19 1.97362 0.00003 0.00003 0.00013 0.00016 1.97378 A20 2.16600 -0.00005 -0.00002 -0.00018 -0.00020 2.16580 A21 2.14356 0.00002 -0.00000 0.00005 0.00005 2.14361 A22 1.88469 -0.00001 -0.00003 -0.00006 -0.00009 1.88460 A23 2.06001 -0.00007 0.00002 -0.00023 -0.00021 2.05981 A24 2.06065 -0.00007 0.00002 -0.00021 -0.00020 2.06045 A25 2.16253 0.00014 -0.00003 0.00044 0.00040 2.16293 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.726704D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3851 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0796 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.4724 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3867 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0796 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3443 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2109 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9713 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2269 -DE/DX = -0.0001 ! ! R17 R(14,16) 1.2269 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.4502 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.2984 -DE/DX = -0.0001 ! ! A3 A(6,1,17) 121.2514 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.4143 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7924 -DE/DX = 0.0 ! ! A6 A(3,2,14) 118.7934 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5888 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.2661 -DE/DX = -0.0001 ! ! A9 A(4,3,13) 121.1451 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0905 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.7043 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.2053 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.16 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7636 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0763 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2961 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2905 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4133 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0804 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.1027 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.8169 -DE/DX = 0.0 ! ! A22 A(8,9,10) 107.9845 -DE/DX = 0.0 ! ! A23 A(2,14,15) 118.0301 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 118.0663 -DE/DX = -0.0001 ! ! A25 A(15,14,16) 123.9036 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001916 0.000000 -0.001011 2 6 0 0.000856 0.000000 1.388628 3 6 0 1.174639 0.000000 2.130662 4 6 0 2.386167 -0.000000 1.456023 5 6 0 2.410046 -0.000000 0.058999 6 6 0 1.214563 -0.000000 -0.663281 7 1 0 1.247125 -0.000000 -1.743884 8 6 0 3.691683 -0.000000 -0.704536 9 8 0 4.777378 -0.000000 0.088190 10 1 0 5.564367 -0.000000 -0.481081 11 8 0 3.761775 -0.000000 -1.913424 12 1 0 3.310359 -0.000000 2.015393 13 1 0 1.136324 0.000000 3.209598 14 7 0 -1.288058 0.000000 2.100342 15 8 0 -2.316262 0.000000 1.431005 16 8 0 -1.270063 0.000000 3.327092 17 1 0 -0.935131 0.000000 -0.543808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389642 0.000000 3 C 2.434812 1.388661 0.000000 4 C 2.797479 2.386262 1.386699 0.000000 5 C 2.412708 2.751746 2.412056 1.397228 0.000000 6 C 1.385071 2.383991 2.794228 2.421592 1.396735 7 H 2.144227 3.371323 3.875224 3.396590 2.145407 8 C 3.760003 4.243057 3.791287 2.524359 1.491838 9 O 4.780126 4.950383 4.141427 2.754788 2.367512 10 H 5.586947 5.869281 5.107926 3.722006 3.200223 11 O 4.221693 5.004803 4.800822 3.639433 2.391155 12 H 3.877764 3.368330 2.138828 1.080290 2.153612 13 H 3.406407 2.145978 1.079617 2.153400 3.398330 14 N 2.463706 1.472357 2.462883 3.730291 4.224104 15 O 2.721556 2.317506 3.560324 4.702495 4.921421 16 O 3.561526 2.317947 2.721767 4.107178 4.921751 17 H 1.079591 2.147180 3.406452 3.876898 3.399056 6 7 8 9 10 6 C 0.000000 7 H 1.081093 0.000000 8 C 2.477463 2.656333 0.000000 9 O 3.641203 3.977333 1.344302 0.000000 10 H 4.353618 4.498138 1.885969 0.971299 0.000000 11 O 2.837454 2.520359 1.210918 2.244528 2.302377 12 H 3.401126 4.288251 2.746529 2.422035 3.363471 13 H 3.873670 4.954721 4.674431 4.795880 5.764432 14 N 3.728368 4.604913 5.715344 6.390482 7.322532 15 O 4.105211 4.772593 6.376201 7.219617 8.109278 16 O 4.700685 5.661363 6.393195 6.860177 7.823785 17 H 2.153011 2.490466 4.629604 5.747362 6.499800 11 12 13 14 15 11 O 0.000000 12 H 3.954665 0.000000 13 H 5.756592 2.480435 0.000000 14 N 6.450669 4.599202 2.666098 0.000000 15 O 6.937416 5.656888 3.883780 1.226873 0.000000 16 O 7.265150 4.764538 2.409254 1.226881 2.165566 17 H 4.892522 4.957186 4.287072 2.667600 2.409857 16 17 16 O 0.000000 17 H 3.885363 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245401 -0.714002 -0.000000 2 6 0 0.036361 -1.399077 -0.000000 3 6 0 -1.189200 -0.746099 0.000000 4 6 0 -1.202273 0.640539 0.000000 5 6 0 0.000000 1.352429 0.000000 6 6 0 1.219130 0.670820 -0.000000 7 1 0 2.142120 1.233716 -0.000000 8 6 0 0.029498 2.843975 0.000000 9 8 0 -1.196538 3.395321 0.000000 10 1 0 -1.091153 4.360886 0.000000 11 8 0 1.045407 3.502951 -0.000000 12 1 0 -2.145612 1.166978 0.000000 13 1 0 -2.107896 -1.313170 0.000000 14 7 0 0.055498 -2.871310 -0.000000 15 8 0 1.145862 -3.433737 -0.000000 16 8 0 -1.019513 -3.462571 0.000000 17 1 0 2.178801 -1.256480 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0051907 0.4733021 0.4089021 ********************************************************************** 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') (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 -- -19.19027 -19.18083 -19.18080 -19.13586 -14.57455 Alpha occ. eigenvalues -- -10.33103 -10.25649 -10.22329 -10.21376 -10.21357 Alpha occ. eigenvalues -- -10.21095 -10.20975 -1.25527 -1.13294 -1.08109 Alpha occ. eigenvalues -- -1.04335 -0.91183 -0.83609 -0.78982 -0.74560 Alpha occ. eigenvalues -- -0.66606 -0.64833 -0.60932 -0.58595 -0.55920 Alpha occ. eigenvalues -- -0.55104 -0.54139 -0.51508 -0.48924 -0.47781 Alpha occ. eigenvalues -- -0.47713 -0.46194 -0.44609 -0.41346 -0.40550 Alpha occ. eigenvalues -- -0.38372 -0.34964 -0.34236 -0.34096 -0.32211 Alpha occ. eigenvalues -- -0.30962 -0.30103 -0.29278 Alpha virt. eigenvalues -- -0.12408 -0.05769 -0.04505 -0.00273 0.01328 Alpha virt. eigenvalues -- 0.02532 0.02870 0.03746 0.04258 0.04482 Alpha virt. eigenvalues -- 0.05038 0.07311 0.07613 0.07688 0.08442 Alpha virt. eigenvalues -- 0.08557 0.11588 0.12173 0.12373 0.12877 Alpha virt. eigenvalues -- 0.13371 0.13407 0.13525 0.14673 0.14683 Alpha virt. eigenvalues -- 0.15355 0.16580 0.17565 0.17791 0.17986 Alpha virt. eigenvalues -- 0.18317 0.19474 0.20167 0.20174 0.20639 Alpha virt. eigenvalues -- 0.21273 0.21359 0.21656 0.22383 0.22956 Alpha virt. eigenvalues -- 0.23168 0.23712 0.24614 0.25296 0.25840 Alpha virt. eigenvalues -- 0.26253 0.27447 0.27854 0.28058 0.29041 Alpha virt. eigenvalues -- 0.29449 0.30049 0.30334 0.30883 0.31057 Alpha virt. eigenvalues -- 0.32093 0.33114 0.34996 0.36446 0.36830 Alpha virt. eigenvalues -- 0.40002 0.40331 0.41110 0.42845 0.43443 Alpha virt. eigenvalues -- 0.45598 0.45775 0.46587 0.47338 0.49706 Alpha virt. eigenvalues -- 0.49842 0.50807 0.51154 0.53850 0.54452 Alpha virt. eigenvalues -- 0.55231 0.57105 0.57356 0.57827 0.59195 Alpha virt. eigenvalues -- 0.59852 0.60075 0.60571 0.62327 0.62949 Alpha virt. eigenvalues -- 0.63739 0.66265 0.66807 0.67788 0.68714 Alpha virt. eigenvalues -- 0.69184 0.70844 0.72926 0.73431 0.74004 Alpha virt. eigenvalues -- 0.76464 0.76838 0.79381 0.80182 0.80684 Alpha virt. eigenvalues -- 0.80903 0.82438 0.83490 0.83906 0.84252 Alpha virt. eigenvalues -- 0.88063 0.89340 0.89749 0.90931 0.96822 Alpha virt. eigenvalues -- 0.97327 0.99772 1.00544 1.00648 1.02637 Alpha virt. eigenvalues -- 1.02994 1.03827 1.05943 1.06039 1.08526 Alpha virt. eigenvalues -- 1.08583 1.10755 1.12205 1.12966 1.13027 Alpha virt. eigenvalues -- 1.14389 1.15010 1.15111 1.17081 1.17797 Alpha virt. eigenvalues -- 1.20455 1.20492 1.21785 1.24307 1.25577 Alpha virt. eigenvalues -- 1.26434 1.29137 1.29201 1.30603 1.30619 Alpha virt. eigenvalues -- 1.30860 1.34066 1.34272 1.35571 1.38166 Alpha virt. eigenvalues -- 1.46012 1.48582 1.49784 1.50232 1.51517 Alpha virt. eigenvalues -- 1.52986 1.53912 1.55993 1.56587 1.60802 Alpha virt. eigenvalues -- 1.62404 1.62601 1.64308 1.65992 1.70818 Alpha virt. eigenvalues -- 1.73676 1.74448 1.75743 1.75982 1.77326 Alpha virt. eigenvalues -- 1.80435 1.81988 1.82469 1.83805 1.87207 Alpha virt. eigenvalues -- 1.89454 1.91338 1.92224 1.95711 2.00985 Alpha virt. eigenvalues -- 2.03084 2.06187 2.07399 2.15024 2.18771 Alpha virt. eigenvalues -- 2.20222 2.25372 2.30121 2.31699 2.35732 Alpha virt. eigenvalues -- 2.42622 2.50069 2.51714 2.52651 2.58529 Alpha virt. eigenvalues -- 2.59318 2.60872 2.61448 2.66896 2.67636 Alpha virt. eigenvalues -- 2.71018 2.71498 2.74594 2.76035 2.77999 Alpha virt. eigenvalues -- 2.78847 2.80286 2.83861 2.84947 2.86944 Alpha virt. eigenvalues -- 2.90245 2.95111 3.02127 3.05669 3.06064 Alpha virt. eigenvalues -- 3.08572 3.09484 3.09900 3.12164 3.16784 Alpha virt. eigenvalues -- 3.19011 3.25310 3.27132 3.28368 3.29166 Alpha virt. eigenvalues -- 3.34431 3.35608 3.36176 3.41336 3.43040 Alpha virt. eigenvalues -- 3.44701 3.44774 3.46975 3.49661 3.53180 Alpha virt. eigenvalues -- 3.55010 3.57211 3.57238 3.57994 3.58473 Alpha virt. eigenvalues -- 3.59500 3.62389 3.62570 3.64691 3.74789 Alpha virt. eigenvalues -- 3.75052 3.76130 3.78009 3.83631 3.85446 Alpha virt. eigenvalues -- 3.86161 3.91647 3.92557 3.96283 3.99646 Alpha virt. eigenvalues -- 4.02820 4.07195 4.10913 4.12593 4.28948 Alpha virt. eigenvalues -- 4.40511 4.53057 4.61371 4.63474 4.79576 Alpha virt. eigenvalues -- 4.79787 4.80599 4.81426 4.94637 4.99084 Alpha virt. eigenvalues -- 5.00410 5.02462 5.02988 5.04487 5.09471 Alpha virt. eigenvalues -- 5.24482 5.29643 5.47490 5.49285 5.52307 Alpha virt. eigenvalues -- 5.85801 5.97579 6.12104 6.31934 6.70390 Alpha virt. eigenvalues -- 6.72011 6.73062 6.79241 6.79335 6.81857 Alpha virt. eigenvalues -- 6.86544 6.90134 6.93841 6.94561 7.00412 Alpha virt. eigenvalues -- 7.03025 7.06130 7.14900 7.16250 7.21945 Alpha virt. eigenvalues -- 7.24235 7.27665 7.30568 7.36185 23.67707 Alpha virt. eigenvalues -- 23.94209 24.03254 24.04028 24.13499 24.15045 Alpha virt. eigenvalues -- 24.16771 35.54030 49.92045 49.92554 50.02993 Alpha virt. eigenvalues -- 50.05351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.318884 -0.585173 -1.380871 -2.029945 0.149220 -1.115349 2 C -0.585173 10.703572 -0.382548 -0.703840 -1.696184 -0.430652 3 C -1.380871 -0.382548 11.411168 -2.931634 0.221101 -1.469052 4 C -2.029945 -0.703840 -2.931634 12.762424 -0.161644 -0.740149 5 C 0.149220 -1.696184 0.221101 -0.161644 7.680805 -0.122163 6 C -1.115349 -0.430652 -1.469052 -0.740149 -0.122163 10.134404 7 H -0.057898 0.037877 -0.005725 -0.001341 -0.117770 0.489964 8 C 0.099250 -0.527250 -0.041050 -0.086268 -0.748953 -0.048224 9 O -0.022432 0.019233 0.068981 -0.119601 0.208330 0.045067 10 H 0.007699 -0.004093 -0.011124 -0.017296 -0.068796 0.010426 11 O 0.092519 0.009892 0.027612 0.028437 -0.019294 -0.131036 12 H 0.003344 0.030818 -0.051558 0.487794 -0.111365 -0.012259 13 H -0.007042 -0.110709 0.512125 -0.065438 0.031025 -0.005132 14 N -0.061399 0.008717 -0.096138 0.088781 -0.036280 0.071232 15 O 0.252059 -0.483465 0.052502 0.022253 0.059393 0.040875 16 O 0.046693 -0.487853 0.276132 0.034327 0.059927 0.017113 17 H 0.522387 -0.113155 -0.003503 -0.002758 0.038419 -0.086789 7 8 9 10 11 12 1 C -0.057898 0.099250 -0.022432 0.007699 0.092519 0.003344 2 C 0.037877 -0.527250 0.019233 -0.004093 0.009892 0.030818 3 C -0.005725 -0.041050 0.068981 -0.011124 0.027612 -0.051558 4 C -0.001341 -0.086268 -0.119601 -0.017296 0.028437 0.487794 5 C -0.117770 -0.748953 0.208330 -0.068796 -0.019294 -0.111365 6 C 0.489964 -0.048224 0.045067 0.010426 -0.131036 -0.012259 7 H 0.513721 -0.001562 0.000305 -0.000038 0.006460 -0.000267 8 C -0.001562 6.185092 0.040038 0.079235 0.303335 -0.003703 9 O 0.000305 0.040038 8.006475 0.253274 -0.072031 0.009253 10 H -0.000038 0.079235 0.253274 0.394908 0.010824 -0.000297 11 O 0.006460 0.303335 -0.072031 0.010824 8.292410 0.000030 12 H -0.000267 -0.003703 0.009253 -0.000297 0.000030 0.512416 13 H 0.000069 0.001688 0.000042 -0.000001 0.000006 -0.004350 14 N -0.000353 -0.000900 -0.000005 0.000013 -0.000084 -0.000370 15 O 0.000133 0.007974 0.000016 0.000000 0.000001 0.000025 16 O 0.000037 0.006457 -0.000013 -0.000000 0.000006 0.000132 17 H -0.004263 0.002565 0.000037 -0.000000 -0.000002 0.000060 13 14 15 16 17 1 C -0.007042 -0.061399 0.252059 0.046693 0.522387 2 C -0.110709 0.008717 -0.483465 -0.487853 -0.113155 3 C 0.512125 -0.096138 0.052502 0.276132 -0.003503 4 C -0.065438 0.088781 0.022253 0.034327 -0.002758 5 C 0.031025 -0.036280 0.059393 0.059927 0.038419 6 C -0.005132 0.071232 0.040875 0.017113 -0.086789 7 H 0.000069 -0.000353 0.000133 0.000037 -0.004263 8 C 0.001688 -0.000900 0.007974 0.006457 0.002565 9 O 0.000042 -0.000005 0.000016 -0.000013 0.000037 10 H -0.000001 0.000013 0.000000 -0.000000 -0.000000 11 O 0.000006 -0.000084 0.000001 0.000006 -0.000002 12 H -0.004350 -0.000370 0.000025 0.000132 0.000060 13 H 0.500361 -0.009295 0.000129 0.002543 -0.000229 14 N -0.009295 6.184212 0.439193 0.439029 -0.009687 15 O 0.000129 0.439193 7.858702 -0.066741 0.002692 16 O 0.002543 0.439029 -0.066741 7.858797 0.000039 17 H -0.000229 -0.009687 0.002692 0.000039 0.500106 Mulliken charges: 1 1 C -0.231945 2 C 0.714813 3 C -0.196417 4 C -0.564102 5 C 0.634229 6 C -0.648274 7 H 0.140651 8 C 0.732277 9 O -0.436969 10 H 0.345267 11 O -0.549084 12 H 0.140297 13 H 0.154208 14 N -0.016667 15 O -0.185741 16 O -0.186624 17 H 0.154082 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077863 2 C 0.714813 3 C -0.042209 4 C -0.423805 5 C 0.634229 6 C -0.507623 8 C 0.732277 9 O -0.091702 11 O -0.549084 14 N -0.016667 15 O -0.185741 16 O -0.186624 Electronic spatial extent (au): = 2449.5009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9976 Y= 4.2815 Z= -0.0000 Tot= 4.7246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6501 YY= -85.2554 ZZ= -67.9763 XY= -8.7341 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3105 YY= -12.2948 ZZ= 4.9843 XY= -8.7341 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4276 YYY= 121.2872 ZZZ= 0.0000 XYY= -44.4894 XXY= 0.7361 XXZ= 0.0000 XZZ= -0.2710 YZZ= -2.5837 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.0303 YYYY= -2575.8230 ZZZZ= -68.1099 XXXY= 13.5850 XXXZ= -0.0000 YYYX= -172.3599 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -543.7386 XXZZ= -98.2395 YYZZ= -407.7486 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 7.0172 N-N= 6.523427497290D+02 E-N=-2.768967971273D+03 KE= 6.232761036487D+02 Symmetry A' KE= 5.995216639799D+02 Symmetry A" KE= 2.375443966880D+01 B after Tr= 0.002069 0.000000 0.000038 Rot= 1.000000 -0.000000 0.000241 0.000000 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 N,2,B13,1,A12,6,D11,0 O,14,B14,2,A13,1,D12,0 O,14,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.38964187 B2=1.38866145 B3=1.3866994 B4=1.39722837 B5=1.38507149 B6=1.08109324 B7=1.49183772 B8=1.34430201 B9=0.97129903 B10=1.21091755 B11=1.08029028 B12=1.079617 B13=1.47235749 B14=1.22687277 B15=1.22688124 B16=1.07959148 A1=122.41427304 A2=118.58881173 A3=120.09047694 A4=118.45024102 A5=120.29053957 A6=118.07633013 A7=113.08037695 A8=107.98452494 A9=124.10271414 A10=120.2052683 A11=121.14505011 A12=118.79236456 A13=118.03012028 A14=118.06630224 A15=120.29839954 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\24-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\C7 H5O4N p-nitrobenzoic acid (H2O)\\0,1\C,-0.0019161315,0.,-0.0010113467\ C,0.0008562817,0.,1.3886277603\C,1.1746392588,0.,2.130661543\C,2.38616 65479,0.,1.4560232243\C,2.4100456882,0.,0.0589989233\C,1.2145630512,0. ,-0.6632812438\H,1.2471252075,0.,-1.7438839914\C,3.6916828395,0.,-0.70 45362788\O,4.7773776793,0.,0.0881897801\H,5.5643669229,0.,-0.481081455 2\O,3.7617752383,0.,-1.9134235275\H,3.3103593942,0.,2.0153931211\H,1.1 363241749,0.,3.2095984336\N,-1.2880575871,0.,2.1003423123\O,-2.3162619 083,0.,1.4310048207\O,-1.2700632766,0.,3.3270915822\H,-0.9351305979,0. ,-0.5438083011\\Version=ES64L-G16RevC.01\State=1-A'\HF=-625.5370173\RM SD=5.334e-09\RMSF=8.018e-05\Dipole=1.8527033,0.,-0.1503348\Quadrupole= 0.0102945,3.7057029,-3.7159975,0.,9.5818086,0.\PG=CS [SG(C7H5N1O4)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 37 minutes 58.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 25.3 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 12:52:02 2025. 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-1704971/262285/Gau-46131.chk" --------------------------------- C7H5O4N p-nitrobenzoic acid (H2O) --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0019161315,0.,-0.0010113467 C,0,0.0008562817,0.,1.3886277603 C,0,1.1746392588,0.,2.130661543 C,0,2.3861665479,0.,1.4560232243 C,0,2.4100456882,0.,0.0589989233 C,0,1.2145630512,0.,-0.6632812438 H,0,1.2471252075,0.,-1.7438839914 C,0,3.6916828395,0.,-0.7045362788 O,0,4.7773776793,0.,0.0881897801 H,0,5.5643669229,0.,-0.4810814552 O,0,3.7617752383,0.,-1.9134235275 H,0,3.3103593942,0.,2.0153931211 H,0,1.1363241749,0.,3.2095984336 N,0,-1.2880575871,0.,2.1003423123 O,0,-2.3162619083,0.,1.4310048207 O,0,-1.2700632766,0.,3.3270915822 H,0,-0.9351305979,0.,-0.5438083011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3851 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0796 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3887 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4724 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0796 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0803 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4918 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3443 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2109 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9713 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2269 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4502 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.2984 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.2514 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.4143 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.7924 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.7934 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5888 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.2661 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.1451 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0905 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.7043 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.2053 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.16 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.7636 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.0763 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2961 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.2905 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4133 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.0804 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.1027 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 122.8169 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 107.9845 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 118.0301 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 118.0663 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 123.9036 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001916 -0.000000 -0.001011 2 6 0 0.000856 -0.000000 1.388628 3 6 0 1.174639 0.000000 2.130662 4 6 0 2.386167 0.000000 1.456023 5 6 0 2.410046 0.000000 0.058999 6 6 0 1.214563 -0.000000 -0.663281 7 1 0 1.247125 -0.000000 -1.743884 8 6 0 3.691683 0.000000 -0.704536 9 8 0 4.777378 0.000000 0.088190 10 1 0 5.564367 0.000000 -0.481081 11 8 0 3.761775 -0.000000 -1.913424 12 1 0 3.310359 0.000000 2.015393 13 1 0 1.136324 0.000000 3.209598 14 7 0 -1.288058 -0.000000 2.100342 15 8 0 -2.316262 -0.000000 1.431005 16 8 0 -1.270063 0.000000 3.327092 17 1 0 -0.935131 -0.000000 -0.543808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389642 0.000000 3 C 2.434812 1.388661 0.000000 4 C 2.797479 2.386262 1.386699 0.000000 5 C 2.412708 2.751746 2.412056 1.397228 0.000000 6 C 1.385071 2.383991 2.794228 2.421592 1.396735 7 H 2.144227 3.371323 3.875224 3.396590 2.145407 8 C 3.760003 4.243057 3.791287 2.524359 1.491838 9 O 4.780126 4.950383 4.141427 2.754788 2.367512 10 H 5.586947 5.869281 5.107926 3.722006 3.200223 11 O 4.221693 5.004803 4.800822 3.639433 2.391155 12 H 3.877764 3.368330 2.138828 1.080290 2.153612 13 H 3.406407 2.145978 1.079617 2.153400 3.398330 14 N 2.463706 1.472357 2.462883 3.730291 4.224104 15 O 2.721556 2.317506 3.560324 4.702495 4.921421 16 O 3.561526 2.317947 2.721767 4.107178 4.921751 17 H 1.079591 2.147180 3.406452 3.876898 3.399056 6 7 8 9 10 6 C 0.000000 7 H 1.081093 0.000000 8 C 2.477463 2.656333 0.000000 9 O 3.641203 3.977333 1.344302 0.000000 10 H 4.353618 4.498138 1.885969 0.971299 0.000000 11 O 2.837454 2.520359 1.210918 2.244528 2.302377 12 H 3.401126 4.288251 2.746529 2.422035 3.363471 13 H 3.873670 4.954721 4.674431 4.795880 5.764432 14 N 3.728368 4.604913 5.715344 6.390482 7.322532 15 O 4.105211 4.772593 6.376201 7.219617 8.109278 16 O 4.700685 5.661363 6.393195 6.860177 7.823785 17 H 2.153011 2.490466 4.629604 5.747362 6.499800 11 12 13 14 15 11 O 0.000000 12 H 3.954665 0.000000 13 H 5.756592 2.480435 0.000000 14 N 6.450669 4.599202 2.666098 0.000000 15 O 6.937416 5.656888 3.883780 1.226873 0.000000 16 O 7.265150 4.764538 2.409254 1.226881 2.165566 17 H 4.892522 4.957186 4.287072 2.667600 2.409857 16 17 16 O 0.000000 17 H 3.885363 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245401 -0.714002 0.000000 2 6 0 0.036361 -1.399077 0.000000 3 6 0 -1.189200 -0.746099 -0.000000 4 6 0 -1.202273 0.640539 -0.000000 5 6 0 0.000000 1.352429 -0.000000 6 6 0 1.219130 0.670820 0.000000 7 1 0 2.142120 1.233716 0.000000 8 6 0 0.029498 2.843975 -0.000000 9 8 0 -1.196538 3.395321 -0.000000 10 1 0 -1.091153 4.360886 -0.000000 11 8 0 1.045407 3.502951 -0.000000 12 1 0 -2.145612 1.166978 -0.000000 13 1 0 -2.107896 -1.313170 -0.000000 14 7 0 0.055498 -2.871310 0.000000 15 8 0 1.145862 -3.433737 0.000000 16 8 0 -1.019513 -3.462571 0.000000 17 1 0 2.178801 -1.256480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0051907 0.4733021 0.4089021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3427497290 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 17. 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 1.245401 -0.714002 0.000000 2 C 2 1.9255 1.100 0.036361 -1.399077 0.000000 3 C 3 1.9255 1.100 -1.189200 -0.746099 0.000000 4 C 4 1.9255 1.100 -1.202273 0.640539 -0.000000 5 C 5 1.9255 1.100 0.000000 1.352429 -0.000000 6 C 6 1.9255 1.100 1.219130 0.670820 0.000000 7 H 7 1.4430 1.100 2.142120 1.233716 0.000000 8 C 8 1.9255 1.100 0.029498 2.843975 -0.000000 9 O 9 1.7500 1.100 -1.196538 3.395321 -0.000000 10 H 10 1.4430 1.100 -1.091153 4.360886 -0.000000 11 O 11 1.7500 1.100 1.045407 3.502951 -0.000000 12 H 12 1.4430 1.100 -2.145612 1.166978 -0.000000 13 H 13 1.4430 1.100 -2.107896 -1.313170 -0.000000 14 N 14 1.8300 1.100 0.055498 -2.871310 0.000000 15 O 15 1.7500 1.100 1.145862 -3.433737 0.000000 16 O 16 1.7500 1.100 -1.019513 -3.462571 0.000000 17 H 17 1.4430 1.100 2.178801 -1.256480 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.33D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262285/Gau-46131.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1291 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1367 125. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -625.537017341 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.18227721D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2995774692. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.48D-14 1.85D-09 XBig12= 2.10D+02 1.12D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.48D-14 1.85D-09 XBig12= 9.88D+01 3.68D+00. 51 vectors produced by pass 2 Test12= 2.48D-14 1.85D-09 XBig12= 1.04D+00 1.56D-01. 51 vectors produced by pass 3 Test12= 2.48D-14 1.85D-09 XBig12= 4.96D-03 8.17D-03. 51 vectors produced by pass 4 Test12= 2.48D-14 1.85D-09 XBig12= 1.36D-05 5.31D-04. 51 vectors produced by pass 5 Test12= 2.48D-14 1.85D-09 XBig12= 2.52D-08 1.78D-05. 29 vectors produced by pass 6 Test12= 2.48D-14 1.85D-09 XBig12= 3.69D-11 6.98D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.85D-09 XBig12= 5.46D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 338 with 54 vectors. Isotropic polarizability for W= 0.000000 147.38 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') (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 -- -19.19027 -19.18083 -19.18080 -19.13586 -14.57455 Alpha occ. eigenvalues -- -10.33103 -10.25649 -10.22329 -10.21376 -10.21357 Alpha occ. eigenvalues -- -10.21095 -10.20975 -1.25527 -1.13294 -1.08109 Alpha occ. eigenvalues -- -1.04335 -0.91183 -0.83609 -0.78982 -0.74560 Alpha occ. eigenvalues -- -0.66606 -0.64833 -0.60932 -0.58595 -0.55920 Alpha occ. eigenvalues -- -0.55104 -0.54139 -0.51508 -0.48924 -0.47781 Alpha occ. eigenvalues -- -0.47713 -0.46194 -0.44609 -0.41346 -0.40550 Alpha occ. eigenvalues -- -0.38372 -0.34964 -0.34236 -0.34096 -0.32211 Alpha occ. eigenvalues -- -0.30962 -0.30103 -0.29278 Alpha virt. eigenvalues -- -0.12408 -0.05769 -0.04505 -0.00273 0.01328 Alpha virt. eigenvalues -- 0.02532 0.02870 0.03746 0.04258 0.04482 Alpha virt. eigenvalues -- 0.05038 0.07311 0.07613 0.07688 0.08442 Alpha virt. eigenvalues -- 0.08557 0.11588 0.12173 0.12373 0.12877 Alpha virt. eigenvalues -- 0.13371 0.13407 0.13525 0.14673 0.14683 Alpha virt. eigenvalues -- 0.15355 0.16580 0.17565 0.17791 0.17986 Alpha virt. eigenvalues -- 0.18317 0.19474 0.20167 0.20174 0.20639 Alpha virt. eigenvalues -- 0.21273 0.21359 0.21656 0.22383 0.22956 Alpha virt. eigenvalues -- 0.23168 0.23712 0.24614 0.25296 0.25840 Alpha virt. eigenvalues -- 0.26253 0.27447 0.27854 0.28058 0.29041 Alpha virt. eigenvalues -- 0.29449 0.30049 0.30334 0.30883 0.31057 Alpha virt. eigenvalues -- 0.32093 0.33114 0.34996 0.36446 0.36830 Alpha virt. eigenvalues -- 0.40002 0.40331 0.41110 0.42845 0.43443 Alpha virt. eigenvalues -- 0.45598 0.45775 0.46587 0.47338 0.49706 Alpha virt. eigenvalues -- 0.49842 0.50807 0.51154 0.53850 0.54452 Alpha virt. eigenvalues -- 0.55231 0.57105 0.57356 0.57827 0.59195 Alpha virt. eigenvalues -- 0.59852 0.60075 0.60571 0.62327 0.62949 Alpha virt. eigenvalues -- 0.63739 0.66265 0.66807 0.67788 0.68714 Alpha virt. eigenvalues -- 0.69184 0.70844 0.72926 0.73431 0.74004 Alpha virt. eigenvalues -- 0.76464 0.76838 0.79381 0.80182 0.80684 Alpha virt. eigenvalues -- 0.80903 0.82438 0.83490 0.83906 0.84252 Alpha virt. eigenvalues -- 0.88063 0.89340 0.89749 0.90931 0.96822 Alpha virt. eigenvalues -- 0.97327 0.99772 1.00544 1.00648 1.02637 Alpha virt. eigenvalues -- 1.02994 1.03827 1.05943 1.06039 1.08526 Alpha virt. eigenvalues -- 1.08583 1.10755 1.12205 1.12966 1.13027 Alpha virt. eigenvalues -- 1.14389 1.15010 1.15111 1.17081 1.17797 Alpha virt. eigenvalues -- 1.20455 1.20492 1.21785 1.24307 1.25577 Alpha virt. eigenvalues -- 1.26434 1.29137 1.29201 1.30603 1.30619 Alpha virt. eigenvalues -- 1.30859 1.34066 1.34272 1.35571 1.38166 Alpha virt. eigenvalues -- 1.46012 1.48582 1.49784 1.50232 1.51517 Alpha virt. eigenvalues -- 1.52986 1.53912 1.55993 1.56587 1.60802 Alpha virt. eigenvalues -- 1.62404 1.62600 1.64308 1.65992 1.70818 Alpha virt. eigenvalues -- 1.73676 1.74448 1.75743 1.75982 1.77326 Alpha virt. eigenvalues -- 1.80435 1.81988 1.82469 1.83805 1.87207 Alpha virt. eigenvalues -- 1.89454 1.91338 1.92224 1.95711 2.00985 Alpha virt. eigenvalues -- 2.03084 2.06187 2.07399 2.15024 2.18771 Alpha virt. eigenvalues -- 2.20222 2.25372 2.30121 2.31699 2.35732 Alpha virt. eigenvalues -- 2.42622 2.50069 2.51714 2.52651 2.58529 Alpha virt. eigenvalues -- 2.59318 2.60872 2.61448 2.66896 2.67636 Alpha virt. eigenvalues -- 2.71018 2.71498 2.74594 2.76035 2.77999 Alpha virt. eigenvalues -- 2.78847 2.80286 2.83861 2.84947 2.86944 Alpha virt. eigenvalues -- 2.90245 2.95111 3.02127 3.05669 3.06064 Alpha virt. eigenvalues -- 3.08572 3.09484 3.09900 3.12164 3.16784 Alpha virt. eigenvalues -- 3.19011 3.25310 3.27132 3.28368 3.29166 Alpha virt. eigenvalues -- 3.34431 3.35608 3.36176 3.41336 3.43040 Alpha virt. eigenvalues -- 3.44701 3.44774 3.46975 3.49661 3.53180 Alpha virt. eigenvalues -- 3.55010 3.57211 3.57238 3.57994 3.58473 Alpha virt. eigenvalues -- 3.59500 3.62389 3.62570 3.64691 3.74789 Alpha virt. eigenvalues -- 3.75052 3.76130 3.78009 3.83631 3.85446 Alpha virt. eigenvalues -- 3.86161 3.91647 3.92557 3.96283 3.99646 Alpha virt. eigenvalues -- 4.02820 4.07195 4.10913 4.12593 4.28948 Alpha virt. eigenvalues -- 4.40511 4.53057 4.61371 4.63474 4.79576 Alpha virt. eigenvalues -- 4.79787 4.80599 4.81426 4.94637 4.99084 Alpha virt. eigenvalues -- 5.00410 5.02462 5.02988 5.04487 5.09471 Alpha virt. eigenvalues -- 5.24482 5.29643 5.47490 5.49285 5.52307 Alpha virt. eigenvalues -- 5.85801 5.97579 6.12104 6.31934 6.70390 Alpha virt. eigenvalues -- 6.72011 6.73062 6.79241 6.79335 6.81857 Alpha virt. eigenvalues -- 6.86544 6.90134 6.93841 6.94561 7.00412 Alpha virt. eigenvalues -- 7.03025 7.06130 7.14900 7.16250 7.21945 Alpha virt. eigenvalues -- 7.24235 7.27665 7.30568 7.36185 23.67707 Alpha virt. eigenvalues -- 23.94209 24.03254 24.04028 24.13499 24.15045 Alpha virt. eigenvalues -- 24.16771 35.54030 49.92045 49.92554 50.02993 Alpha virt. eigenvalues -- 50.05351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.318883 -0.585173 -1.380870 -2.029945 0.149220 -1.115349 2 C -0.585173 10.703572 -0.382548 -0.703840 -1.696184 -0.430652 3 C -1.380870 -0.382548 11.411167 -2.931634 0.221101 -1.469052 4 C -2.029945 -0.703840 -2.931634 12.762424 -0.161644 -0.740149 5 C 0.149220 -1.696184 0.221101 -0.161644 7.680804 -0.122163 6 C -1.115349 -0.430652 -1.469052 -0.740149 -0.122163 10.134404 7 H -0.057898 0.037877 -0.005725 -0.001341 -0.117770 0.489964 8 C 0.099250 -0.527250 -0.041050 -0.086268 -0.748954 -0.048224 9 O -0.022432 0.019233 0.068981 -0.119601 0.208330 0.045067 10 H 0.007699 -0.004093 -0.011124 -0.017296 -0.068796 0.010426 11 O 0.092519 0.009892 0.027612 0.028437 -0.019294 -0.131036 12 H 0.003344 0.030818 -0.051558 0.487794 -0.111365 -0.012259 13 H -0.007042 -0.110709 0.512125 -0.065438 0.031025 -0.005132 14 N -0.061399 0.008718 -0.096138 0.088781 -0.036280 0.071232 15 O 0.252059 -0.483465 0.052502 0.022253 0.059393 0.040875 16 O 0.046693 -0.487853 0.276132 0.034328 0.059927 0.017113 17 H 0.522387 -0.113155 -0.003503 -0.002758 0.038419 -0.086789 7 8 9 10 11 12 1 C -0.057898 0.099250 -0.022432 0.007699 0.092519 0.003344 2 C 0.037877 -0.527250 0.019233 -0.004093 0.009892 0.030818 3 C -0.005725 -0.041050 0.068981 -0.011124 0.027612 -0.051558 4 C -0.001341 -0.086268 -0.119601 -0.017296 0.028437 0.487794 5 C -0.117770 -0.748954 0.208330 -0.068796 -0.019294 -0.111365 6 C 0.489964 -0.048224 0.045067 0.010426 -0.131036 -0.012259 7 H 0.513721 -0.001562 0.000305 -0.000038 0.006460 -0.000267 8 C -0.001562 6.185092 0.040038 0.079235 0.303335 -0.003703 9 O 0.000305 0.040038 8.006475 0.253274 -0.072031 0.009253 10 H -0.000038 0.079235 0.253274 0.394908 0.010824 -0.000297 11 O 0.006460 0.303335 -0.072031 0.010824 8.292410 0.000030 12 H -0.000267 -0.003703 0.009253 -0.000297 0.000030 0.512416 13 H 0.000069 0.001688 0.000042 -0.000001 0.000006 -0.004350 14 N -0.000353 -0.000900 -0.000005 0.000013 -0.000084 -0.000370 15 O 0.000133 0.007974 0.000016 0.000000 0.000001 0.000025 16 O 0.000037 0.006457 -0.000013 -0.000000 0.000006 0.000132 17 H -0.004263 0.002565 0.000037 -0.000000 -0.000002 0.000060 13 14 15 16 17 1 C -0.007042 -0.061399 0.252059 0.046693 0.522387 2 C -0.110709 0.008718 -0.483465 -0.487853 -0.113155 3 C 0.512125 -0.096138 0.052502 0.276132 -0.003503 4 C -0.065438 0.088781 0.022253 0.034328 -0.002758 5 C 0.031025 -0.036280 0.059393 0.059927 0.038419 6 C -0.005132 0.071232 0.040875 0.017113 -0.086789 7 H 0.000069 -0.000353 0.000133 0.000037 -0.004263 8 C 0.001688 -0.000900 0.007974 0.006457 0.002565 9 O 0.000042 -0.000005 0.000016 -0.000013 0.000037 10 H -0.000001 0.000013 0.000000 -0.000000 -0.000000 11 O 0.000006 -0.000084 0.000001 0.000006 -0.000002 12 H -0.004350 -0.000370 0.000025 0.000132 0.000060 13 H 0.500361 -0.009295 0.000129 0.002543 -0.000229 14 N -0.009295 6.184212 0.439193 0.439029 -0.009687 15 O 0.000129 0.439193 7.858702 -0.066741 0.002692 16 O 0.002543 0.439029 -0.066741 7.858797 0.000039 17 H -0.000229 -0.009687 0.002692 0.000039 0.500106 Mulliken charges: 1 1 C -0.231945 2 C 0.714812 3 C -0.196417 4 C -0.564102 5 C 0.634229 6 C -0.648274 7 H 0.140651 8 C 0.732277 9 O -0.436969 10 H 0.345267 11 O -0.549084 12 H 0.140297 13 H 0.154208 14 N -0.016667 15 O -0.185741 16 O -0.186624 17 H 0.154082 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077863 2 C 0.714812 3 C -0.042209 4 C -0.423805 5 C 0.634229 6 C -0.507623 8 C 0.732277 9 O -0.091702 11 O -0.549084 14 N -0.016667 15 O -0.185741 16 O -0.186624 APT charges: 1 1 C -0.033896 2 C -0.138114 3 C -0.039131 4 C -0.083085 5 C -0.174265 6 C -0.082638 7 H 0.106002 8 C 1.837623 9 O -0.980705 10 H 0.384452 11 O -1.091856 12 H 0.103572 13 H 0.129015 14 N 1.798789 15 O -0.931468 16 O -0.934959 17 H 0.130663 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096767 2 C -0.138114 3 C 0.089884 4 C 0.020487 5 C -0.174265 6 C 0.023364 8 C 1.837623 9 O -0.596253 11 O -1.091856 14 N 1.798789 15 O -0.931468 16 O -0.934959 Electronic spatial extent (au): = 2449.5009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9976 Y= 4.2815 Z= -0.0000 Tot= 4.7246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6501 YY= -85.2554 ZZ= -67.9763 XY= -8.7341 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3105 YY= -12.2948 ZZ= 4.9843 XY= -8.7341 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4276 YYY= 121.2872 ZZZ= -0.0000 XYY= -44.4894 XXY= 0.7361 XXZ= -0.0000 XZZ= -0.2710 YZZ= -2.5837 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.0302 YYYY= -2575.8228 ZZZZ= -68.1099 XXXY= 13.5850 XXXZ= -0.0000 YYYX= -172.3599 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -543.7385 XXZZ= -98.2395 YYZZ= -407.7486 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 7.0172 N-N= 6.523427497290D+02 E-N=-2.768967975646D+03 KE= 6.232761046213D+02 Symmetry A' KE= 5.995216646715D+02 Symmetry A" KE= 2.375443994985D+01 Exact polarizability: 158.666 1.910 211.069 0.000 0.000 72.391 Approx polarizability: 216.678 5.251 229.965 0.000 -0.000 86.471 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6575 0.0002 0.0004 0.0005 6.1925 7.7100 Low frequencies --- 37.2243 55.6408 82.9980 Diagonal vibrational polarizability: 24.9228855 37.2249495 67.7434778 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 -- 37.0430 55.6210 82.9764 Red. masses -- 13.4408 6.1121 8.0794 Frc consts -- 0.0109 0.0111 0.0328 IR Inten -- 0.9144 1.4000 3.7826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.00 -0.00 -0.22 -0.00 -0.00 -0.23 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.18 3 6 -0.00 -0.00 0.06 -0.00 -0.00 0.20 -0.00 -0.00 -0.26 4 6 -0.00 -0.00 0.09 -0.00 -0.00 0.20 0.00 -0.00 -0.28 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.20 6 6 -0.00 0.00 -0.09 -0.00 0.00 -0.22 0.00 -0.00 -0.25 7 1 -0.00 0.00 -0.17 -0.00 -0.00 -0.38 0.00 -0.00 -0.23 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.08 9 8 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 0.23 10 1 0.00 0.00 0.28 0.00 0.00 -0.20 0.00 0.00 0.44 11 8 0.00 -0.00 -0.35 0.00 -0.00 0.30 -0.00 0.00 0.23 12 1 -0.00 0.00 0.17 -0.00 -0.00 0.37 0.00 -0.00 -0.28 13 1 -0.00 -0.00 0.12 -0.00 -0.00 0.37 -0.00 0.00 -0.26 14 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.10 15 8 0.00 0.00 0.54 0.00 0.00 0.15 0.00 -0.00 0.23 16 8 0.00 -0.00 -0.53 0.00 -0.00 -0.13 0.00 -0.00 0.24 17 1 -0.00 0.00 -0.12 -0.00 0.00 -0.39 -0.00 -0.00 -0.20 4 5 6 A' A" A' Frequencies -- 160.8641 247.1333 276.3858 Red. masses -- 9.0771 6.2995 6.8341 Frc consts -- 0.1384 0.2267 0.3076 IR Inten -- 4.1752 4.8166 3.7403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 0.00 -0.00 -0.00 -0.21 -0.15 -0.12 0.00 2 6 -0.14 -0.01 -0.00 -0.00 -0.00 -0.34 -0.22 0.01 0.00 3 6 -0.17 -0.04 -0.00 -0.00 -0.00 -0.21 -0.16 0.12 0.00 4 6 -0.21 -0.02 -0.00 0.00 -0.00 0.18 0.08 0.13 0.00 5 6 -0.21 -0.01 0.00 0.00 0.00 0.35 0.17 -0.00 -0.00 6 6 -0.21 0.01 0.00 0.00 -0.00 0.18 0.09 -0.12 -0.00 7 1 -0.23 0.04 0.00 0.00 -0.00 0.28 0.18 -0.27 -0.00 8 6 0.03 -0.01 0.00 0.00 0.00 0.11 0.10 -0.01 -0.00 9 8 0.18 0.29 -0.00 -0.00 0.00 -0.09 -0.00 -0.24 -0.00 10 1 0.42 0.26 -0.00 0.00 0.00 -0.41 -0.21 -0.22 -0.00 11 8 0.20 -0.26 0.00 -0.00 0.00 -0.11 -0.01 0.17 0.00 12 1 -0.22 -0.04 -0.00 0.00 -0.00 0.29 0.16 0.28 0.00 13 1 -0.16 -0.07 -0.00 -0.00 0.00 -0.31 -0.25 0.26 0.00 14 7 0.08 -0.00 -0.00 -0.00 -0.00 -0.08 -0.06 0.02 0.00 15 8 0.19 0.20 -0.00 0.00 -0.00 0.12 0.08 0.28 -0.00 16 8 0.19 -0.20 0.00 -0.00 -0.00 0.12 0.08 -0.23 -0.00 17 1 -0.16 0.06 0.00 -0.00 -0.00 -0.32 -0.24 -0.26 0.00 7 8 9 A' A" A" Frequencies -- 295.3652 416.7575 454.6200 Red. masses -- 12.6722 2.8360 3.0828 Frc consts -- 0.6514 0.2902 0.3754 IR Inten -- 0.7691 0.6043 23.7144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 -0.00 0.00 0.20 0.00 -0.00 -0.08 2 6 -0.03 -0.17 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.26 3 6 0.04 -0.01 0.00 -0.00 -0.00 -0.20 0.00 0.00 -0.09 4 6 0.08 0.04 -0.00 -0.00 -0.00 0.21 0.00 0.00 -0.09 5 6 0.03 0.17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.22 6 6 -0.04 -0.00 -0.00 -0.00 0.00 -0.20 0.00 -0.00 -0.11 7 1 0.05 -0.13 -0.00 -0.00 0.00 -0.43 0.00 -0.00 -0.42 8 6 0.01 0.31 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 9 8 0.01 0.35 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 10 1 0.09 0.35 -0.00 0.00 -0.00 0.08 0.00 0.00 -0.47 11 8 -0.06 0.42 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 12 1 0.04 -0.02 -0.00 -0.00 -0.00 0.47 0.00 0.00 -0.37 13 1 -0.03 0.10 -0.00 -0.00 -0.00 -0.45 0.00 -0.00 -0.39 14 7 -0.01 -0.32 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 15 8 -0.01 -0.32 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 16 8 0.03 -0.39 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 17 1 -0.03 0.01 0.00 -0.00 0.00 0.47 0.00 -0.00 -0.35 10 11 12 A' A' A' Frequencies -- 482.2130 505.8654 544.7967 Red. masses -- 8.0085 8.5376 6.0190 Frc consts -- 1.0972 1.2872 1.0525 IR Inten -- 20.6096 26.1780 0.1049 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.15 0.00 -0.08 -0.23 -0.00 0.17 0.07 -0.00 2 6 0.03 -0.04 -0.00 -0.05 -0.12 0.00 0.16 -0.03 0.00 3 6 0.10 -0.05 -0.00 -0.11 -0.23 0.00 0.17 -0.14 0.00 4 6 0.20 -0.07 0.00 -0.08 -0.22 -0.00 -0.09 -0.15 -0.00 5 6 0.14 -0.09 -0.00 -0.04 -0.14 0.00 -0.13 -0.01 -0.00 6 6 0.22 -0.14 0.00 -0.09 -0.24 0.00 -0.11 0.07 0.00 7 1 0.26 -0.20 0.00 -0.05 -0.29 -0.00 -0.20 0.23 0.00 8 6 -0.21 -0.05 -0.00 0.09 0.04 -0.00 0.11 0.04 -0.00 9 8 -0.11 0.34 0.00 0.14 0.09 -0.00 0.10 -0.10 -0.00 10 1 0.39 0.29 0.00 0.29 0.07 0.00 -0.07 -0.08 0.00 11 8 -0.18 -0.14 0.00 -0.07 0.33 -0.00 0.06 0.15 -0.00 12 1 0.23 -0.01 0.00 -0.10 -0.25 -0.00 -0.20 -0.34 -0.00 13 1 0.09 -0.03 -0.00 -0.08 -0.26 0.00 0.29 -0.34 0.00 14 7 -0.13 0.06 -0.00 0.11 0.11 0.00 -0.19 0.01 0.00 15 8 -0.04 0.28 -0.00 0.10 0.07 -0.00 -0.10 0.25 -0.00 16 8 -0.08 -0.08 0.00 -0.00 0.34 -0.00 -0.11 -0.19 -0.00 17 1 0.08 -0.23 0.00 -0.12 -0.28 -0.00 0.28 0.27 -0.00 13 14 15 A" A' A' Frequencies -- 573.6178 642.1068 669.2940 Red. masses -- 1.2106 7.1605 4.7680 Frc consts -- 0.2347 1.7394 1.2584 IR Inten -- 99.6417 0.3889 49.9570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.21 -0.29 0.00 -0.10 -0.08 -0.00 2 6 -0.00 0.00 0.05 0.12 0.01 -0.00 -0.00 -0.17 0.00 3 6 -0.00 0.00 -0.03 0.20 0.30 -0.00 0.11 -0.05 -0.00 4 6 -0.00 0.00 0.02 -0.22 0.30 0.00 0.13 -0.04 0.00 5 6 0.00 0.00 0.06 -0.12 -0.01 0.00 0.00 0.15 -0.00 6 6 0.00 0.00 0.03 -0.21 -0.30 -0.00 -0.11 -0.07 0.00 7 1 0.00 0.00 -0.03 -0.27 -0.20 -0.00 -0.01 -0.24 0.00 8 6 -0.00 -0.00 -0.04 -0.01 -0.02 -0.00 0.00 0.23 -0.00 9 8 0.00 -0.00 -0.06 -0.03 0.01 0.00 -0.21 -0.01 0.00 10 1 0.00 -0.00 0.97 0.01 0.00 0.00 -0.77 0.04 -0.00 11 8 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.22 -0.09 0.00 12 1 0.00 0.00 -0.04 -0.28 0.20 0.00 0.05 -0.19 0.00 13 1 -0.00 0.00 -0.14 0.27 0.18 -0.00 0.04 0.07 -0.00 14 7 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.02 0.00 15 8 -0.00 -0.00 -0.01 0.03 -0.01 0.00 0.06 0.08 -0.00 16 8 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.06 0.08 -0.00 17 1 -0.00 0.00 -0.17 0.28 -0.17 -0.00 -0.05 0.02 -0.00 16 17 18 A" A" A' Frequencies -- 688.1778 736.6287 781.9332 Red. masses -- 4.1037 2.8797 5.7711 Frc consts -- 1.1451 0.9206 2.0790 IR Inten -- 14.9208 150.9108 72.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.17 0.00 -0.00 -0.06 0.21 -0.08 -0.00 2 6 -0.00 -0.00 -0.16 0.00 0.00 -0.06 -0.00 0.19 0.00 3 6 0.00 -0.00 0.17 -0.00 0.00 -0.06 -0.21 -0.09 -0.00 4 6 0.00 -0.00 -0.19 -0.00 0.00 -0.04 -0.18 -0.06 0.00 5 6 0.00 0.00 0.18 -0.00 -0.00 -0.05 0.00 -0.10 -0.00 6 6 -0.00 -0.00 -0.18 0.00 -0.00 -0.03 0.18 -0.06 0.00 7 1 0.00 -0.00 -0.38 -0.00 0.00 0.45 0.12 0.06 0.00 8 6 0.00 0.00 0.22 -0.00 -0.00 0.22 0.04 0.17 0.00 9 8 -0.00 -0.00 -0.08 0.00 0.00 -0.06 -0.17 0.05 -0.00 10 1 -0.00 0.00 0.41 0.00 -0.00 0.15 -0.57 0.09 -0.00 11 8 0.00 -0.00 -0.07 -0.00 0.00 -0.07 0.17 0.03 -0.00 12 1 0.00 -0.00 -0.38 -0.00 0.00 0.47 -0.12 0.06 0.00 13 1 0.00 0.00 0.38 -0.00 0.00 0.46 -0.06 -0.35 0.00 14 7 -0.00 0.00 -0.16 0.00 0.00 0.26 -0.00 0.14 -0.00 15 8 0.00 0.00 0.05 -0.00 -0.00 -0.08 -0.15 -0.08 -0.00 16 8 -0.00 0.00 0.05 0.00 -0.00 -0.08 0.15 -0.07 0.00 17 1 -0.00 0.00 0.35 0.00 -0.00 0.44 0.07 -0.35 -0.00 19 20 21 A" A" A' Frequencies -- 806.0984 844.9018 869.8925 Red. masses -- 6.4861 1.2510 10.1202 Frc consts -- 2.4832 0.5262 4.5120 IR Inten -- 6.0737 0.0072 51.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 0.00 0.08 -0.20 -0.01 0.00 2 6 0.00 -0.00 0.29 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 -0.00 0.00 -0.08 0.20 -0.00 -0.00 4 6 0.00 0.00 0.04 -0.00 0.00 -0.07 0.25 -0.09 -0.00 5 6 -0.00 0.00 -0.29 0.00 -0.00 0.00 -0.00 0.09 0.00 6 6 -0.00 -0.00 0.04 0.00 0.00 0.07 -0.25 -0.10 0.00 7 1 -0.00 -0.00 0.45 0.00 0.00 -0.45 -0.13 -0.31 -0.00 8 6 0.00 -0.00 0.38 0.00 0.00 -0.00 -0.03 -0.03 -0.00 9 8 0.00 -0.00 -0.09 -0.00 0.00 0.00 0.07 -0.02 0.00 10 1 0.00 -0.00 0.10 -0.00 0.00 -0.01 0.17 -0.03 -0.00 11 8 -0.00 -0.00 -0.10 0.00 0.00 0.00 -0.06 -0.02 0.00 12 1 0.00 -0.00 0.43 -0.00 0.00 0.48 0.15 -0.29 0.00 13 1 0.00 0.00 -0.27 -0.00 -0.00 0.53 0.16 0.09 0.00 14 7 0.00 0.00 -0.33 0.00 -0.00 -0.01 -0.00 0.37 -0.00 15 8 -0.00 -0.00 0.09 0.00 0.00 0.00 -0.39 -0.08 -0.00 16 8 0.00 -0.00 0.09 -0.00 0.00 0.00 0.39 -0.07 0.00 17 1 -0.00 0.00 -0.24 0.00 -0.00 -0.52 -0.16 0.08 -0.00 22 23 24 A" A" A" Frequencies -- 898.2325 998.1765 1002.8081 Red. masses -- 2.1070 1.3773 1.3755 Frc consts -- 1.0016 0.8085 0.8150 IR Inten -- 24.2392 0.0228 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.00 -0.00 0.04 -0.00 0.00 0.11 2 6 -0.00 -0.00 0.13 0.00 0.00 -0.03 0.00 -0.00 -0.01 3 6 -0.00 0.00 -0.08 0.00 -0.00 0.11 0.00 0.00 -0.04 4 6 -0.00 0.00 -0.08 0.00 -0.00 -0.12 -0.00 -0.00 0.05 5 6 -0.00 -0.00 0.15 0.00 0.00 0.04 0.00 -0.00 0.02 6 6 0.00 0.00 -0.08 -0.00 0.00 -0.04 0.00 0.00 -0.13 7 1 0.00 0.00 0.44 0.00 -0.00 0.24 0.00 -0.00 0.70 8 6 -0.00 0.00 -0.13 0.00 -0.00 -0.03 0.00 -0.00 -0.01 9 8 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.43 -0.00 -0.00 0.67 -0.00 -0.00 -0.26 13 1 -0.00 0.00 0.48 0.00 -0.00 -0.63 0.00 -0.00 0.22 14 7 0.00 -0.00 -0.11 0.00 -0.00 0.02 0.00 -0.00 0.01 15 8 0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.54 -0.00 -0.00 -0.24 -0.00 -0.00 -0.60 25 26 27 A' A' A' Frequencies -- 1030.5455 1103.1082 1116.3902 Red. masses -- 2.7312 5.3383 3.0184 Frc consts -- 1.7090 3.8272 2.2165 IR Inten -- 36.3181 309.5492 42.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.03 0.00 0.12 -0.14 0.00 -0.02 -0.04 -0.00 2 6 -0.00 0.03 -0.00 -0.02 -0.15 -0.00 -0.01 0.34 0.00 3 6 -0.20 -0.03 0.00 -0.07 -0.04 0.00 0.04 0.01 -0.00 4 6 0.19 -0.03 0.00 -0.07 0.03 0.00 0.11 -0.09 0.00 5 6 -0.00 0.03 0.00 -0.06 0.27 -0.00 -0.02 0.05 -0.00 6 6 -0.18 -0.03 -0.00 0.14 0.09 0.00 -0.08 -0.04 -0.00 7 1 -0.36 0.25 0.00 0.21 0.01 -0.00 -0.11 -0.01 0.00 8 6 -0.02 0.01 -0.00 -0.21 0.18 0.00 -0.05 0.05 0.00 9 8 0.02 -0.01 0.00 0.27 -0.09 -0.00 0.06 -0.02 0.00 10 1 -0.01 -0.00 -0.00 -0.42 -0.03 -0.00 -0.13 -0.00 0.00 11 8 -0.01 -0.01 0.00 -0.11 -0.10 0.00 -0.02 -0.02 -0.00 12 1 0.34 0.23 -0.00 -0.28 -0.33 -0.00 0.03 -0.25 -0.00 13 1 -0.41 0.30 -0.00 -0.21 0.18 -0.00 0.26 -0.32 0.00 14 7 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 15 8 0.01 -0.00 -0.00 -0.03 0.01 0.00 0.07 -0.02 0.00 16 8 -0.01 -0.00 0.00 0.03 0.02 0.00 -0.07 -0.02 0.00 17 1 0.39 0.28 -0.00 -0.01 -0.39 -0.00 -0.38 -0.65 0.00 28 29 30 A' A' A' Frequencies -- 1127.7028 1182.5668 1199.7771 Red. masses -- 1.3872 1.4626 1.6410 Frc consts -- 1.0394 1.2051 1.3918 IR Inten -- 0.1078 208.5328 168.3868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.04 0.01 0.00 0.02 -0.08 -0.00 2 6 -0.02 -0.04 0.00 -0.00 -0.05 -0.00 0.00 -0.06 0.00 3 6 0.04 0.08 0.00 0.04 -0.01 0.00 -0.02 -0.08 -0.00 4 6 0.02 -0.07 -0.00 0.02 0.04 -0.00 0.00 0.07 0.00 5 6 -0.03 -0.07 0.00 -0.00 -0.14 0.00 0.02 0.13 -0.00 6 6 0.02 0.07 0.00 -0.01 0.01 0.00 -0.02 0.07 -0.00 7 1 -0.25 0.52 -0.00 -0.23 0.39 -0.00 -0.19 0.36 0.00 8 6 0.03 -0.02 -0.00 -0.04 0.05 -0.00 0.03 -0.04 0.00 9 8 -0.03 0.01 0.00 0.07 0.02 -0.00 -0.07 -0.02 0.00 10 1 0.02 0.01 -0.00 -0.52 0.07 0.00 0.52 -0.07 0.00 11 8 0.02 0.02 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.00 12 1 -0.11 -0.32 -0.00 0.29 0.54 -0.00 0.11 0.27 0.00 13 1 -0.22 0.53 -0.00 0.18 -0.23 -0.00 0.19 -0.44 0.00 14 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 15 8 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 16 8 0.01 0.00 -0.00 0.01 0.01 0.00 0.02 0.01 -0.00 17 1 -0.19 -0.39 0.00 -0.11 -0.10 -0.00 -0.17 -0.42 0.00 31 32 33 A' A' A' Frequencies -- 1325.2777 1347.9730 1353.5938 Red. masses -- 1.3698 6.5448 6.4614 Frc consts -- 1.4175 7.0066 6.9751 IR Inten -- 8.7626 103.1302 788.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.11 -0.21 -0.00 -0.04 -0.01 0.00 2 6 0.07 -0.00 0.00 0.34 0.00 0.00 0.06 -0.08 0.00 3 6 0.03 -0.07 0.00 -0.14 0.19 -0.00 -0.00 0.07 0.00 4 6 -0.00 0.00 -0.00 -0.16 -0.23 -0.00 -0.03 -0.07 -0.00 5 6 -0.13 -0.00 -0.00 0.28 0.03 0.00 0.03 -0.06 0.00 6 6 -0.01 0.01 -0.00 -0.17 0.25 0.00 -0.01 0.02 0.00 7 1 0.25 -0.41 0.00 0.21 -0.39 -0.00 0.00 -0.01 -0.00 8 6 0.01 -0.01 -0.00 0.05 -0.05 0.00 -0.13 0.16 -0.00 9 8 -0.01 -0.01 0.00 0.01 0.04 -0.00 -0.01 -0.07 -0.00 10 1 0.05 -0.01 -0.00 -0.35 0.07 0.00 0.70 -0.12 -0.00 11 8 0.01 0.01 -0.00 -0.05 -0.03 -0.00 0.05 -0.00 0.00 12 1 0.25 0.45 0.00 0.17 0.37 -0.00 0.15 0.25 0.00 13 1 -0.25 0.40 0.00 -0.05 0.04 -0.00 0.06 -0.02 -0.00 14 7 0.00 -0.01 0.00 0.04 -0.04 -0.00 -0.00 0.43 0.00 15 8 -0.01 0.01 0.00 -0.06 0.05 -0.00 0.21 -0.16 -0.00 16 8 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.22 -0.17 0.00 17 1 -0.25 -0.43 -0.00 -0.05 -0.10 0.00 -0.06 -0.04 -0.00 34 35 36 A' A' A' Frequencies -- 1373.9147 1433.9576 1522.2251 Red. masses -- 3.1002 3.4730 2.3312 Frc consts -- 3.4479 4.2076 3.1827 IR Inten -- 20.0552 15.2149 0.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.06 0.16 0.00 -0.11 -0.12 0.00 2 6 0.01 0.05 -0.00 0.19 0.02 0.00 -0.01 0.13 0.00 3 6 0.02 0.07 0.00 -0.03 -0.16 0.00 0.12 -0.12 0.00 4 6 -0.02 -0.07 -0.00 -0.07 0.15 -0.00 -0.10 -0.07 -0.00 5 6 -0.00 -0.11 -0.00 0.22 -0.01 0.00 -0.00 0.14 -0.00 6 6 0.02 -0.00 0.00 -0.05 -0.17 0.00 0.10 -0.06 -0.00 7 1 0.01 0.02 -0.00 -0.36 0.30 -0.00 -0.17 0.40 0.00 8 6 -0.20 0.22 0.00 -0.04 0.07 -0.00 0.02 -0.03 -0.00 9 8 0.01 -0.10 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 10 1 0.82 -0.15 0.00 0.08 -0.01 0.00 -0.04 0.00 0.00 11 8 0.08 0.00 -0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 12 1 0.14 0.21 -0.00 -0.33 -0.27 -0.00 0.18 0.45 -0.00 13 1 0.02 0.08 0.00 -0.35 0.32 -0.00 -0.21 0.43 0.00 14 7 0.00 -0.16 -0.00 0.07 -0.01 -0.00 -0.03 0.02 -0.00 15 8 -0.07 0.06 0.00 -0.05 0.03 0.00 0.03 -0.02 0.00 16 8 0.07 0.06 0.00 -0.04 -0.03 0.00 -0.00 -0.01 -0.00 17 1 0.10 0.21 -0.00 -0.31 -0.23 -0.00 0.20 0.43 0.00 37 38 39 A' A' A' Frequencies -- 1529.7631 1632.1696 1637.5836 Red. masses -- 12.1877 7.2869 6.0275 Frc consts -- 16.8042 11.4372 9.5234 IR Inten -- 537.8028 55.8416 6.2856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.00 -0.24 -0.19 0.00 0.02 -0.23 0.00 2 6 -0.00 0.02 -0.00 0.41 0.06 0.00 -0.15 0.13 -0.00 3 6 -0.04 0.07 0.00 -0.20 -0.04 -0.00 0.14 -0.28 0.00 4 6 0.10 0.01 -0.00 0.22 0.23 0.00 0.01 0.25 -0.00 5 6 -0.24 0.03 0.00 -0.29 -0.09 -0.00 0.11 -0.22 0.00 6 6 0.13 -0.01 -0.00 0.15 0.03 -0.00 -0.15 0.33 -0.00 7 1 0.05 0.15 -0.00 0.08 0.16 0.00 0.29 -0.40 -0.00 8 6 0.01 -0.04 0.00 -0.04 -0.05 -0.00 -0.01 0.05 0.00 9 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.00 0.00 -0.03 -0.00 -0.00 0.04 -0.00 0.00 11 8 0.02 0.02 0.00 0.05 0.04 -0.00 0.00 -0.01 -0.00 12 1 0.10 -0.03 -0.00 -0.15 -0.45 0.00 -0.26 -0.20 -0.00 13 1 0.09 -0.12 -0.00 -0.14 -0.18 0.00 -0.20 0.29 -0.00 14 7 0.72 0.02 0.00 -0.16 0.01 0.00 0.05 0.03 -0.00 15 8 -0.29 0.13 -0.00 0.05 -0.01 0.00 -0.00 -0.01 -0.00 16 8 -0.29 -0.15 0.00 0.04 0.01 -0.00 -0.03 -0.01 0.00 17 1 0.16 0.26 0.00 0.04 0.34 -0.00 0.24 0.11 0.00 40 41 42 A' A' A' Frequencies -- 1741.3734 3210.1183 3218.2073 Red. masses -- 10.1364 1.0904 1.0899 Frc consts -- 18.1100 6.6202 6.6506 IR Inten -- 706.2137 1.2854 0.9599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 2 6 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.00 4 6 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 0.00 5 6 -0.11 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.04 -0.00 0.00 -0.07 -0.04 0.00 -0.00 -0.00 0.00 7 1 0.04 0.04 -0.00 0.83 0.50 0.00 0.03 0.02 -0.00 8 6 0.57 0.45 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 -0.06 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.48 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 8 -0.37 -0.25 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.03 -0.04 -0.00 -0.02 0.01 -0.00 0.79 -0.44 -0.00 13 1 0.01 -0.03 -0.00 0.03 0.02 0.00 -0.35 -0.21 -0.00 14 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.06 0.00 -0.22 0.12 -0.00 0.02 -0.01 -0.00 43 44 45 A' A' A' Frequencies -- 3230.9903 3231.8919 3741.1979 Red. masses -- 1.0932 1.0943 1.0648 Frc consts -- 6.7241 6.7346 8.7807 IR Inten -- 2.5986 2.2875 188.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.00 0.02 -0.01 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 6 -0.02 -0.01 -0.00 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 4 6 -0.01 0.00 -0.00 -0.03 0.02 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 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 7 1 0.20 0.12 0.00 -0.07 -0.04 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.99 -0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.06 -0.03 0.00 0.35 -0.20 -0.00 -0.00 0.00 0.00 13 1 0.20 0.12 0.00 0.75 0.46 0.00 0.00 0.00 -0.00 14 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.81 -0.47 -0.00 -0.20 0.12 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 600.541321 3813.085445 4413.626766 X -0.020861 0.999782 0.000000 Y 0.999782 0.020861 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14423 0.02271 0.01962 Rotational constants (GHZ): 3.00519 0.47330 0.40890 Zero-point vibrational energy 307212.0 (Joules/Mol) 73.42543 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.30 80.03 119.38 231.45 355.57 (Kelvin) 397.66 424.96 599.62 654.10 693.80 727.83 783.84 825.31 923.85 962.96 990.13 1059.84 1125.03 1159.80 1215.63 1251.58 1292.36 1436.15 1442.82 1482.73 1587.13 1606.24 1622.51 1701.45 1726.21 1906.78 1939.43 1947.52 1976.76 2063.15 2190.14 2200.99 2348.33 2356.12 2505.45 4618.64 4630.28 4648.67 4649.97 5382.75 Zero-point correction= 0.117011 (Hartree/Particle) Thermal correction to Energy= 0.126759 Thermal correction to Enthalpy= 0.127704 Thermal correction to Gibbs Free Energy= 0.080174 Sum of electronic and zero-point Energies= -625.420006 Sum of electronic and thermal Energies= -625.410258 Sum of electronic and thermal Enthalpies= -625.409314 Sum of electronic and thermal Free Energies= -625.456843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.543 36.057 100.034 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.692 Vibrational 77.765 30.096 28.095 Vibration 1 0.594 1.982 5.411 Vibration 2 0.596 1.975 4.607 Vibration 3 0.600 1.961 3.819 Vibration 4 0.622 1.890 2.540 Vibration 5 0.661 1.768 1.751 Vibration 6 0.678 1.717 1.556 Vibration 7 0.690 1.682 1.443 Vibration 8 0.780 1.434 0.903 Vibration 9 0.813 1.351 0.782 Vibration 10 0.838 1.289 0.704 Vibration 11 0.861 1.237 0.644 Vibration 12 0.900 1.151 0.555 Vibration 13 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.132590D-36 -36.877489 -84.913556 Total V=0 0.878475D+17 16.943730 39.014379 Vib (Bot) 0.137323D-50 -50.862256 -117.114672 Vib (Bot) 1 0.558672D+01 0.747157 1.720392 Vib (Bot) 2 0.371449D+01 0.569899 1.312242 Vib (Bot) 3 0.248079D+01 0.394589 0.908576 Vib (Bot) 4 0.125641D+01 0.099132 0.228260 Vib (Bot) 5 0.790809D+00 -0.101928 -0.234698 Vib (Bot) 6 0.696947D+00 -0.156800 -0.361046 Vib (Bot) 7 0.645539D+00 -0.190078 -0.437670 Vib (Bot) 8 0.422364D+00 -0.374313 -0.861888 Vib (Bot) 9 0.375792D+00 -0.425053 -0.978720 Vib (Bot) 10 0.346172D+00 -0.460708 -1.060820 Vib (Bot) 11 0.323199D+00 -0.490530 -1.129486 Vib (Bot) 12 0.289493D+00 -0.538361 -1.239623 Vib (Bot) 13 0.267347D+00 -0.572925 -1.319210 Vib (V=0) 0.909835D+03 2.958963 6.813263 Vib (V=0) 1 0.610905D+01 0.785973 1.809771 Vib (V=0) 2 0.424799D+01 0.628184 1.446447 Vib (V=0) 3 0.303067D+01 0.481539 1.108784 Vib (V=0) 4 0.185225D+01 0.267699 0.616399 Vib (V=0) 5 0.143562D+01 0.157039 0.361595 Vib (V=0) 6 0.135775D+01 0.132820 0.305829 Vib (V=0) 7 0.131653D+01 0.119431 0.274999 Vib (V=0) 8 0.115452D+01 0.062400 0.143681 Vib (V=0) 9 0.112548D+01 0.051336 0.118206 Vib (V=0) 10 0.110814D+01 0.044595 0.102683 Vib (V=0) 11 0.109536D+01 0.039558 0.091086 Vib (V=0) 12 0.107776D+01 0.032522 0.074885 Vib (V=0) 13 0.106699D+01 0.028159 0.064839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848426D+08 7.928614 18.256308 Rotational 0.113803D+07 6.056153 13.944808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220051 -0.000000000 -0.000058661 2 6 -0.000210041 -0.000000000 0.000075886 3 6 0.000238325 -0.000000000 -0.000123632 4 6 -0.000119264 -0.000000000 0.000056128 5 6 -0.000053342 0.000000000 -0.000005714 6 6 -0.000136387 0.000000000 0.000014746 7 1 0.000031972 -0.000000000 -0.000014049 8 6 0.000065733 0.000000000 -0.000062606 9 8 -0.000011426 0.000000000 0.000007132 10 1 0.000006415 -0.000000000 -0.000012948 11 8 -0.000034830 -0.000000000 0.000100894 12 1 0.000040711 0.000000000 0.000012427 13 1 -0.000044941 0.000000000 0.000041982 14 7 -0.000168393 -0.000000000 0.000091680 15 8 0.000153085 0.000000000 -0.000007931 16 8 0.000086976 -0.000000000 -0.000126781 17 1 -0.000064642 0.000000000 0.000011447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238325 RMS 0.000080188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138322 RMS 0.000042665 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 --- 0.00147 0.00258 0.01644 0.01702 0.01759 Eigenvalues --- 0.01805 0.02009 0.02151 0.02256 0.02644 Eigenvalues --- 0.02766 0.02895 0.06890 0.10753 0.11041 Eigenvalues --- 0.11537 0.11548 0.12362 0.14881 0.17076 Eigenvalues --- 0.17719 0.19584 0.20420 0.22510 0.23155 Eigenvalues --- 0.24216 0.25236 0.28086 0.33675 0.34747 Eigenvalues --- 0.36442 0.36544 0.37105 0.37574 0.38991 Eigenvalues --- 0.41130 0.41827 0.44321 0.46031 0.46286 Eigenvalues --- 0.50818 0.51114 0.53741 0.75113 0.82623 Angle between quadratic step and forces= 35.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017355 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00002 0.00000 0.00010 0.00010 2.62614 R2 2.61741 -0.00010 0.00000 -0.00026 -0.00026 2.61715 R3 2.04013 0.00005 0.00000 0.00016 0.00016 2.04029 R4 2.62419 0.00007 0.00000 0.00022 0.00022 2.62441 R5 2.78235 -0.00008 0.00000 -0.00026 -0.00026 2.78209 R6 2.62048 -0.00013 0.00000 -0.00034 -0.00034 2.62014 R7 2.04018 0.00004 0.00000 0.00013 0.00013 2.04031 R8 2.64038 -0.00000 0.00000 0.00002 0.00002 2.64040 R9 2.04145 0.00004 0.00000 0.00011 0.00011 2.04157 R10 2.63945 0.00001 0.00000 0.00004 0.00004 2.63948 R11 2.81916 0.00001 0.00000 0.00006 0.00006 2.81923 R12 2.04297 0.00001 0.00000 0.00004 0.00004 2.04301 R13 2.54036 -0.00001 0.00000 -0.00002 -0.00002 2.54034 R14 2.28830 -0.00010 0.00000 -0.00011 -0.00011 2.28819 R15 1.83549 0.00001 0.00000 0.00003 0.00003 1.83552 R16 2.31845 -0.00012 0.00000 -0.00018 -0.00018 2.31827 R17 2.31847 -0.00013 0.00000 -0.00018 -0.00018 2.31829 A1 2.06735 0.00003 0.00000 0.00022 0.00022 2.06756 A2 2.09960 -0.00006 0.00000 -0.00051 -0.00051 2.09909 A3 2.11624 0.00003 0.00000 0.00030 0.00030 2.11653 A4 2.13653 -0.00004 0.00000 -0.00026 -0.00026 2.13627 A5 2.07332 0.00002 0.00000 0.00012 0.00012 2.07344 A6 2.07334 0.00002 0.00000 0.00014 0.00014 2.07348 A7 2.06977 0.00002 0.00000 0.00015 0.00015 2.06992 A8 2.09904 -0.00006 0.00000 -0.00051 -0.00051 2.09853 A9 2.11438 0.00003 0.00000 0.00035 0.00035 2.11473 A10 2.09597 -0.00002 0.00000 -0.00008 -0.00008 2.09589 A11 2.08923 0.00002 0.00000 0.00018 0.00018 2.08941 A12 2.09798 -0.00000 0.00000 -0.00010 -0.00010 2.09788 A13 2.09719 0.00003 0.00000 0.00014 0.00014 2.09733 A14 2.12518 -0.00003 0.00000 -0.00014 -0.00014 2.12504 A15 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 A16 2.09956 -0.00003 0.00000 -0.00016 -0.00016 2.09940 A17 2.09947 0.00005 0.00000 0.00039 0.00039 2.09986 A18 2.08416 -0.00002 0.00000 -0.00023 -0.00023 2.08392 A19 1.97362 0.00003 0.00000 0.00014 0.00014 1.97376 A20 2.16600 -0.00005 0.00000 -0.00020 -0.00020 2.16580 A21 2.14356 0.00002 0.00000 0.00006 0.00006 2.14362 A22 1.88469 -0.00001 0.00000 -0.00008 -0.00008 1.88461 A23 2.06001 -0.00007 0.00000 -0.00019 -0.00019 2.05982 A24 2.06065 -0.00007 0.00000 -0.00020 -0.00020 2.06045 A25 2.16253 0.00014 0.00000 0.00039 0.00039 2.16291 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.140664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3896 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3851 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0796 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0001 ! ! R5 R(2,14) 1.4724 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3867 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0796 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3443 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2109 -DE/DX = -0.0001 ! ! R15 R(9,10) 0.9713 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2269 -DE/DX = -0.0001 ! ! R17 R(14,16) 1.2269 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.4502 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.2984 -DE/DX = -0.0001 ! ! A3 A(6,1,17) 121.2514 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.4143 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.7924 -DE/DX = 0.0 ! ! A6 A(3,2,14) 118.7934 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5888 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.2661 -DE/DX = -0.0001 ! ! A9 A(4,3,13) 121.1451 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0905 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.7043 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.2053 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.16 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7636 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0763 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2961 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.2905 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4133 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0804 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.1027 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.8169 -DE/DX = 0.0 ! ! A22 A(8,9,10) 107.9845 -DE/DX = 0.0 ! ! A23 A(2,14,15) 118.0301 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 118.0663 -DE/DX = -0.0001 ! ! A25 A(15,14,16) 123.9036 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.185879D+01 0.472458D+01 0.157595D+02 x 0.185270D+01 0.470910D+01 0.157079D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.150336D+00 -0.382115D+00 -0.127460D+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 0.147375D+03 0.218387D+02 0.242989D+02 aniso 0.121331D+03 0.179795D+02 0.200049D+02 xx 0.196601D+03 0.291332D+02 0.324150D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.723912D+02 0.107273D+02 0.119357D+02 zx -0.235051D+02 -0.348309D+01 -0.387546D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.173134D+03 0.256558D+02 0.285459D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00219776 -0.00000000 -0.00345453 6 -2.61566041 -0.00000000 -0.21062126 6 -4.19270511 -0.00000000 1.88683009 6 -3.10716650 -0.00000000 4.27189451 6 -0.47947141 -0.00000000 4.53038913 6 1.06368318 -0.00000000 2.38904660 1 3.09405999 -0.00000000 2.61553497 6 0.76279223 -0.00000000 7.06109471 8 -0.89627002 -0.00000000 8.98488127 1 0.05569120 -0.00000000 10.55420924 8 3.02906142 -0.00000000 7.37787928 1 -4.30201063 -0.00000000 5.92715188 1 -6.21906496 -0.00000000 1.64976049 7 -3.75920586 -0.00000000 -2.74711268 8 -2.34133704 -0.00000000 -4.58147219 8 -6.07258174 -0.00000000 -2.90071279 1 1.16720501 -0.00000000 -1.67823740 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.185879D+01 0.472458D+01 0.157595D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.185879D+01 0.472458D+01 0.157595D+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 0.147375D+03 0.218387D+02 0.242989D+02 aniso 0.121331D+03 0.179795D+02 0.200049D+02 xx 0.169498D+03 0.251170D+02 0.279464D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.723912D+02 0.107273D+02 0.119357D+02 zx 0.213058D+02 0.315720D+01 0.351286D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.200237D+03 0.296720D+02 0.330146D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\24-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O4N p-nitrobenzoic acid (H2O)\\0,1\C,-0.0019161315, 0.,-0.0010113467\C,0.0008562817,0.,1.3886277603\C,1.1746392588,0.,2.13 0661543\C,2.3861665479,0.,1.4560232243\C,2.4100456882,0.,0.0589989233\ C,1.2145630512,0.,-0.6632812438\H,1.2471252075,0.,-1.7438839914\C,3.69 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PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 54 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.6 seconds. File lengths (MBytes): RWF= 246 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 12:55:30 2025.