Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262266/Gau-39394.inp" -scrdir="/scratch/webmo-1704971/262266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39395. 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; ---------------------------------------------------------- C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (H2O) ---------------------------------------------------------- Symbolic Z-matrix: Charge = 1 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 O 10 B10 3 A9 4 D8 0 O 10 B11 3 A10 4 D9 0 H 12 B12 10 A11 3 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 N 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 O 16 B17 1 A16 2 D15 0 Variables: B1 1.46791 B2 1.3631 B3 1.41281 B4 1.40262 B5 1.46836 B6 1.08153 B7 1.08065 B8 1.08381 B9 1.50245 B10 1.20511 B11 1.33305 B12 0.97235 B13 1.08105 B14 1.11612 B15 1.55137 B16 1.21098 B17 1.21119 A1 119.39563 A2 119.4727 A3 122.88407 A4 118.09932 A5 118.16977 A6 120.58173 A7 119.51228 A8 117.96728 A9 122.5905 A10 112.18728 A11 109.09401 A12 118.40285 A13 102.91497 A14 113.96665 A15 116.3112 A16 116.41931 D1 6.1726 D2 -0.2859 D3 -11.75059 D4 -171.74818 D5 176.23675 D6 -177.93073 D7 -178.05668 D8 177.69833 D9 -2.22002 D10 -179.88988 D11 171.75055 D12 101.13221 D13 -149.90421 D14 161.73178 D15 -19.90853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 estimate D2E/DX2 ! ! R2 R(1,6) 1.4684 estimate D2E/DX2 ! ! R3 R(1,15) 1.1161 estimate D2E/DX2 ! ! R4 R(1,16) 1.5514 estimate D2E/DX2 ! ! R5 R(2,3) 1.3631 estimate D2E/DX2 ! ! R6 R(2,14) 1.0811 estimate D2E/DX2 ! ! R7 R(3,4) 1.4128 estimate D2E/DX2 ! ! R8 R(3,10) 1.5024 estimate D2E/DX2 ! ! R9 R(4,5) 1.4026 estimate D2E/DX2 ! ! R10 R(4,9) 1.0838 estimate D2E/DX2 ! ! R11 R(5,6) 1.3633 estimate D2E/DX2 ! ! R12 R(5,8) 1.0806 estimate D2E/DX2 ! ! R13 R(6,7) 1.0815 estimate D2E/DX2 ! ! R14 R(10,11) 1.2051 estimate D2E/DX2 ! ! R15 R(10,12) 1.333 estimate D2E/DX2 ! ! R16 R(12,13) 0.9723 estimate D2E/DX2 ! ! R17 R(16,17) 1.211 estimate D2E/DX2 ! ! R18 R(16,18) 1.2112 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0993 estimate D2E/DX2 ! ! A2 A(2,1,15) 102.915 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.9666 estimate D2E/DX2 ! ! A4 A(6,1,15) 103.2421 estimate D2E/DX2 ! ! A5 A(6,1,16) 114.1516 estimate D2E/DX2 ! ! A6 A(15,1,16) 101.4579 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.3956 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.4028 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.1047 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4727 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5205 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.9673 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.8841 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.5795 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.5123 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5466 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.8309 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.5817 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.5284 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.1698 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.2067 estimate D2E/DX2 ! ! A22 A(3,10,11) 122.5905 estimate D2E/DX2 ! ! A23 A(3,10,12) 112.1873 estimate D2E/DX2 ! ! A24 A(11,10,12) 125.2222 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.094 estimate D2E/DX2 ! ! A26 A(1,16,17) 116.3112 estimate D2E/DX2 ! ! A27 A(1,16,18) 116.4193 estimate D2E/DX2 ! ! A28 A(17,16,18) 127.2458 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -11.7506 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 171.7506 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 101.1322 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -75.3666 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -149.9042 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 33.5969 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 11.7195 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -171.7482 estimate D2E/DX2 ! ! D9 D(15,1,6,5) -100.9824 estimate D2E/DX2 ! ! D10 D(15,1,6,7) 75.5499 estimate D2E/DX2 ! ! D11 D(16,1,6,5) 149.7991 estimate D2E/DX2 ! ! D12 D(16,1,6,7) -33.6686 estimate D2E/DX2 ! ! D13 D(2,1,16,17) 161.7318 estimate D2E/DX2 ! ! D14 D(2,1,16,18) -19.9085 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 21.8943 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -159.746 estimate D2E/DX2 ! ! D17 D(15,1,16,17) -88.4116 estimate D2E/DX2 ! ! D18 D(15,1,16,18) 89.9481 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 6.1726 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -176.1625 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -177.4632 estimate D2E/DX2 ! ! D22 D(14,2,3,10) 0.2017 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.2859 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 177.9165 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -178.0567 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.1457 estimate D2E/DX2 ! ! D27 D(2,3,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,10,12) -179.9183 estimate D2E/DX2 ! ! D29 D(4,3,10,11) 177.6983 estimate D2E/DX2 ! ! D30 D(4,3,10,12) -2.22 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.2384 estimate D2E/DX2 ! ! D32 D(3,4,5,8) 177.9313 estimate D2E/DX2 ! ! D33 D(9,4,5,6) -177.9307 estimate D2E/DX2 ! ! D34 D(9,4,5,8) -0.2378 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -6.088 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 177.5251 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 176.2368 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -0.1502 estimate D2E/DX2 ! ! D39 D(3,10,12,13) -179.8899 estimate D2E/DX2 ! ! D40 D(11,10,12,13) 0.1943 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= 96 maximum allowed number of steps= 108. 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 1.467910 3 6 0 1.187601 0.000000 2.136969 4 6 0 2.393437 0.132252 1.412751 5 6 0 2.433111 0.260008 0.016529 6 6 0 1.268142 0.263788 -0.691599 7 1 0 1.246128 0.398978 -1.764425 8 1 0 3.381479 0.391883 -0.484477 9 1 0 3.317547 0.163159 1.978179 10 6 0 1.270896 -0.084788 3.634708 11 8 0 0.293640 -0.157952 4.336064 12 8 0 2.530522 -0.067030 4.070649 13 1 0 2.532053 -0.125547 5.041231 14 1 0 -0.949146 -0.058071 1.982131 15 1 0 -0.210042 -1.067417 -0.249459 16 7 0 -1.226504 0.710859 -0.630174 17 8 0 -1.117964 1.041245 -1.790144 18 8 0 -2.196198 0.845963 0.082859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467910 0.000000 3 C 2.444797 1.363098 0.000000 4 C 2.782426 2.397722 1.412807 0.000000 5 C 2.447020 2.845020 2.472886 1.402616 0.000000 6 C 1.468358 2.518183 2.841983 2.389954 1.363310 7 H 2.196637 3.487120 3.922178 3.388496 2.144771 8 H 3.438413 3.924256 3.440734 2.154787 1.080647 9 H 3.865997 3.360523 2.142080 1.083809 2.153990 10 C 3.851424 2.513440 1.502448 2.498859 3.815868 11 O 4.348865 2.887470 2.379104 3.610973 4.838431 12 O 4.793560 3.630742 2.355218 2.668881 4.068456 13 H 5.642789 4.381288 3.202820 3.640267 5.040443 14 H 2.198430 1.081052 2.143136 3.396068 3.924848 15 H 1.116121 2.032941 2.964426 3.313646 2.969692 16 N 1.551371 2.532112 3.740361 4.196702 3.743565 17 O 2.353434 3.598465 4.671406 4.838878 4.060116 18 O 2.354953 2.730806 4.047853 4.831433 4.666717 6 7 8 9 10 6 C 0.000000 7 H 1.081534 0.000000 8 H 2.127323 2.489587 0.000000 9 H 3.367180 4.284095 2.474080 0.000000 10 C 4.340328 5.420819 4.652898 2.644683 0.000000 11 O 5.138571 6.199465 5.751059 3.847954 1.205107 12 O 4.937818 5.992906 4.656598 2.247405 1.333048 13 H 5.883400 6.945911 5.614508 3.175317 1.889573 14 H 3.488379 4.366326 5.004090 4.272426 2.767726 15 H 2.037798 2.562395 3.883789 4.349778 4.271474 16 N 2.535134 2.738193 4.621307 5.268005 5.005925 17 O 2.739479 2.449918 4.729844 5.886005 6.033542 18 O 3.597271 3.932157 5.624814 5.870250 5.050016 11 12 13 14 15 11 O 0.000000 12 O 2.254407 0.000000 13 H 2.347084 0.972345 0.000000 14 H 2.663736 4.058334 4.634802 0.000000 15 H 4.701898 5.212945 6.033043 2.558329 0.000000 16 N 5.265852 6.067792 6.855010 2.737211 2.083364 17 O 6.400088 6.992040 7.832734 3.932819 2.764868 18 O 5.029601 6.251232 6.919945 2.445333 2.777818 16 17 18 16 N 0.000000 17 O 1.210978 0.000000 18 O 1.211188 2.169992 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256600 0.129395 0.432999 2 6 0 0.001313 -0.612192 0.262524 3 6 0 -1.161114 0.074373 0.074307 4 6 0 -1.121673 1.477663 -0.084579 5 6 0 0.071397 2.214470 -0.052455 6 6 0 1.256542 1.567083 0.134456 7 1 0 2.204815 2.087127 0.127411 8 1 0 0.047874 3.282876 -0.212931 9 1 0 -2.059966 1.988588 -0.266803 10 6 0 -2.495793 -0.608570 -0.023539 11 8 0 -2.620598 -1.804399 0.058301 12 8 0 -3.492053 0.257517 -0.208946 13 1 0 -4.331424 -0.230220 -0.263941 14 1 0 0.024785 -1.689560 0.348556 15 1 0 1.417195 0.097542 1.537047 16 7 0 2.509754 -0.625915 -0.082624 17 8 0 3.496392 0.046520 -0.284719 18 8 0 2.401861 -1.825672 -0.208793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8949558 0.5849444 0.4542014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 671.8059797285 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.256600 0.129395 0.432999 2 C 2 1.9255 1.100 0.001313 -0.612192 0.262524 3 C 3 1.9255 1.100 -1.161114 0.074373 0.074307 4 C 4 1.9255 1.100 -1.121673 1.477663 -0.084579 5 C 5 1.9255 1.100 0.071397 2.214470 -0.052455 6 C 6 1.9255 1.100 1.256542 1.567083 0.134456 7 H 7 1.4430 1.100 2.204815 2.087127 0.127411 8 H 8 1.4430 1.100 0.047874 3.282876 -0.212931 9 H 9 1.4430 1.100 -2.059966 1.988588 -0.266803 10 C 10 1.9255 1.100 -2.495793 -0.608570 -0.023539 11 O 11 1.7500 1.100 -2.620598 -1.804399 0.058301 12 O 12 1.7500 1.100 -3.492053 0.257517 -0.208946 13 H 13 1.4430 1.100 -4.331424 -0.230220 -0.263941 14 H 14 1.4430 1.100 0.024785 -1.689560 0.348556 15 H 15 1.4430 1.100 1.417195 0.097542 1.537047 16 N 16 1.8300 1.100 2.509754 -0.625915 -0.082624 17 O 17 1.7500 1.100 3.496392 0.046520 -0.284719 18 O 18 1.7500 1.100 2.401861 -1.825672 -0.208793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.78D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 7814988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1597 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1126 408. Error on total polarization charges = 0.00877 SCF Done: E(RB3LYP) = -625.875448273 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0037 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21765 -19.21754 -19.21112 -19.15471 -14.61137 Alpha occ. eigenvalues -- -10.35454 -10.31513 -10.29315 -10.29110 -10.28737 Alpha occ. eigenvalues -- -10.26931 -10.25202 -1.29623 -1.15512 -1.12743 Alpha occ. eigenvalues -- -1.06667 -0.96276 -0.87702 -0.85180 -0.76085 Alpha occ. eigenvalues -- -0.73021 -0.67735 -0.65775 -0.61967 -0.60947 Alpha occ. eigenvalues -- -0.57956 -0.57616 -0.56122 -0.54357 -0.52544 Alpha occ. eigenvalues -- -0.52062 -0.50473 -0.49489 -0.45707 -0.45397 Alpha occ. eigenvalues -- -0.42629 -0.40914 -0.37530 -0.36935 -0.36490 Alpha occ. eigenvalues -- -0.36052 -0.34261 -0.32882 Alpha virt. eigenvalues -- -0.19235 -0.12081 -0.11081 -0.03251 -0.01345 Alpha virt. eigenvalues -- 0.00534 0.01744 0.02615 0.03364 0.03702 Alpha virt. eigenvalues -- 0.04164 0.04655 0.06250 0.06658 0.06966 Alpha virt. eigenvalues -- 0.07373 0.08078 0.09175 0.11050 0.11313 Alpha virt. eigenvalues -- 0.11570 0.12069 0.12171 0.12624 0.13526 Alpha virt. eigenvalues -- 0.14493 0.14847 0.15540 0.15589 0.15976 Alpha virt. eigenvalues -- 0.16640 0.17148 0.17434 0.17865 0.18504 Alpha virt. eigenvalues -- 0.18820 0.19351 0.20023 0.20736 0.21554 Alpha virt. eigenvalues -- 0.22332 0.22851 0.23065 0.23523 0.23751 Alpha virt. eigenvalues -- 0.24628 0.25014 0.25748 0.26148 0.26702 Alpha virt. eigenvalues -- 0.27126 0.27531 0.28717 0.29177 0.29978 Alpha virt. eigenvalues -- 0.30059 0.30631 0.31582 0.32766 0.33690 Alpha virt. eigenvalues -- 0.34578 0.36614 0.36856 0.37988 0.38246 Alpha virt. eigenvalues -- 0.40367 0.40847 0.42205 0.42969 0.43946 Alpha virt. eigenvalues -- 0.44871 0.46508 0.47121 0.48667 0.48913 Alpha virt. eigenvalues -- 0.49946 0.51910 0.52041 0.52657 0.53123 Alpha virt. eigenvalues -- 0.55012 0.55691 0.56083 0.57457 0.58560 Alpha virt. eigenvalues -- 0.59722 0.59902 0.61809 0.62615 0.63068 Alpha virt. eigenvalues -- 0.63528 0.64849 0.65779 0.66238 0.67537 Alpha virt. eigenvalues -- 0.68868 0.70019 0.72101 0.74260 0.74818 Alpha virt. eigenvalues -- 0.77096 0.78098 0.78935 0.80795 0.81715 Alpha virt. eigenvalues -- 0.82715 0.83955 0.84728 0.85315 0.87867 Alpha virt. eigenvalues -- 0.90115 0.92349 0.94013 0.95815 0.96984 Alpha virt. eigenvalues -- 0.98504 1.01337 1.02129 1.02369 1.03434 Alpha virt. eigenvalues -- 1.04336 1.05147 1.06037 1.07224 1.08036 Alpha virt. eigenvalues -- 1.09216 1.10141 1.11182 1.11811 1.12914 Alpha virt. eigenvalues -- 1.14074 1.15414 1.15763 1.17152 1.17538 Alpha virt. eigenvalues -- 1.20605 1.21119 1.22170 1.24385 1.25838 Alpha virt. eigenvalues -- 1.26585 1.28418 1.29299 1.29812 1.30842 Alpha virt. eigenvalues -- 1.31573 1.35368 1.39254 1.39983 1.41805 Alpha virt. eigenvalues -- 1.45159 1.45929 1.49413 1.49850 1.51248 Alpha virt. eigenvalues -- 1.52114 1.53750 1.55876 1.57993 1.58593 Alpha virt. eigenvalues -- 1.59972 1.61504 1.65609 1.67339 1.69091 Alpha virt. eigenvalues -- 1.70457 1.71566 1.73764 1.76893 1.77560 Alpha virt. eigenvalues -- 1.78972 1.82516 1.83120 1.85638 1.87910 Alpha virt. eigenvalues -- 1.89170 1.92607 1.97498 2.00164 2.01416 Alpha virt. eigenvalues -- 2.04204 2.08654 2.14583 2.15592 2.17850 Alpha virt. eigenvalues -- 2.22519 2.25079 2.27231 2.30786 2.31987 Alpha virt. eigenvalues -- 2.37769 2.45501 2.48460 2.50543 2.50996 Alpha virt. eigenvalues -- 2.54077 2.54543 2.56371 2.60457 2.62393 Alpha virt. eigenvalues -- 2.64887 2.68732 2.69072 2.69943 2.72134 Alpha virt. eigenvalues -- 2.73673 2.74474 2.77700 2.79845 2.83437 Alpha virt. eigenvalues -- 2.87823 2.89308 2.93883 2.97107 2.98398 Alpha virt. eigenvalues -- 3.01613 3.06950 3.10611 3.11863 3.12722 Alpha virt. eigenvalues -- 3.14569 3.18264 3.22022 3.22951 3.24967 Alpha virt. eigenvalues -- 3.31482 3.31973 3.33933 3.36405 3.38707 Alpha virt. eigenvalues -- 3.39465 3.41005 3.41759 3.43643 3.45992 Alpha virt. eigenvalues -- 3.49547 3.49715 3.51890 3.52652 3.55940 Alpha virt. eigenvalues -- 3.57130 3.58439 3.62044 3.62960 3.66646 Alpha virt. eigenvalues -- 3.68026 3.69341 3.70360 3.72556 3.75977 Alpha virt. eigenvalues -- 3.77725 3.81160 3.82335 3.85484 3.89324 Alpha virt. eigenvalues -- 3.94320 3.98794 4.03154 4.03935 4.09592 Alpha virt. eigenvalues -- 4.22356 4.35691 4.45021 4.48705 4.55196 Alpha virt. eigenvalues -- 4.67580 4.73677 4.80208 4.82383 4.92594 Alpha virt. eigenvalues -- 4.93561 4.96738 4.99574 5.00329 5.01564 Alpha virt. eigenvalues -- 5.06835 5.09191 5.22939 5.28486 5.37615 Alpha virt. eigenvalues -- 5.51207 5.85632 5.91263 6.11023 6.28806 Alpha virt. eigenvalues -- 6.67903 6.70864 6.72037 6.75827 6.77407 Alpha virt. eigenvalues -- 6.78025 6.84031 6.88714 6.92543 6.93016 Alpha virt. eigenvalues -- 6.98426 6.98920 7.05264 7.11712 7.15049 Alpha virt. eigenvalues -- 7.19985 7.21100 7.22241 7.29483 7.33565 Alpha virt. eigenvalues -- 23.64652 23.84686 23.88871 23.92941 23.99389 Alpha virt. eigenvalues -- 24.11727 24.20989 35.48438 49.89016 49.90403 Alpha virt. eigenvalues -- 49.97140 50.01820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.399622 -3.416607 0.564489 -0.510890 1.176554 -1.796933 2 C -3.416607 12.306894 -2.374338 -1.429082 -0.697369 0.212440 3 C 0.564489 -2.374338 8.141191 0.358195 0.308292 -0.432929 4 C -0.510890 -1.429082 0.358195 9.379840 -2.076087 -0.016132 5 C 1.176554 -0.697369 0.308292 -2.076087 8.280761 -0.598447 6 C -1.796933 0.212440 -0.432929 -0.016132 -0.598447 7.423558 7 H -0.025212 0.005799 -0.001900 0.004996 -0.041646 0.420018 8 H 0.014794 -0.003110 0.019563 -0.065776 0.435755 -0.048021 9 H 0.005529 -0.026652 -0.077639 0.461238 -0.032686 0.014456 10 C -1.011669 1.174137 -1.097808 -0.013465 -0.563977 0.382429 11 O 0.074369 -0.150946 0.031493 0.056218 0.024126 -0.007025 12 O 0.018294 -0.057240 0.212254 -0.086158 0.102286 -0.010658 13 H -0.001701 0.027775 -0.058489 -0.019051 -0.015302 0.001122 14 H 0.011681 0.432690 -0.065574 -0.006947 -0.005144 0.003405 15 H 0.366611 -0.022861 -0.005700 -0.006985 -0.000510 -0.028879 16 N -0.302695 0.283832 -0.161063 0.030645 -0.131113 0.212362 17 O -0.107571 -0.089102 0.003828 0.010765 0.126444 0.034292 18 O -0.228447 0.065146 0.164642 0.005220 -0.004196 -0.024807 7 8 9 10 11 12 1 C -0.025212 0.014794 0.005529 -1.011669 0.074369 0.018294 2 C 0.005799 -0.003110 -0.026652 1.174137 -0.150946 -0.057240 3 C -0.001900 0.019563 -0.077639 -1.097808 0.031493 0.212254 4 C 0.004996 -0.065776 0.461238 -0.013465 0.056218 -0.086158 5 C -0.041646 0.435755 -0.032686 -0.563977 0.024126 0.102286 6 C 0.420018 -0.048021 0.014456 0.382429 -0.007025 -0.010658 7 H 0.450351 -0.004309 -0.000143 0.000464 -0.000001 -0.000004 8 H -0.004309 0.486134 -0.003548 0.001210 0.000003 -0.000018 9 H -0.000143 -0.003548 0.453655 -0.002876 0.000072 0.010107 10 C 0.000464 0.001210 -0.002876 5.983665 0.296806 0.074093 11 O -0.000001 0.000003 0.000072 0.296806 8.223070 -0.065164 12 O -0.000004 -0.000018 0.010107 0.074093 -0.065164 7.966858 13 H 0.000000 -0.000002 -0.000264 0.063985 0.007687 0.257780 14 H -0.000141 0.000045 -0.000103 -0.015824 0.008113 0.000436 15 H 0.000286 -0.000194 0.000009 0.003748 -0.000050 0.000054 16 N -0.010980 0.000138 -0.000009 0.050010 0.000471 0.000020 17 O 0.003057 0.000025 -0.000004 -0.004330 -0.000027 -0.000010 18 O -0.000297 0.000015 0.000010 0.002725 -0.000267 -0.000006 13 14 15 16 17 18 1 C -0.001701 0.011681 0.366611 -0.302695 -0.107571 -0.228447 2 C 0.027775 0.432690 -0.022861 0.283832 -0.089102 0.065146 3 C -0.058489 -0.065574 -0.005700 -0.161063 0.003828 0.164642 4 C -0.019051 -0.006947 -0.006985 0.030645 0.010765 0.005220 5 C -0.015302 -0.005144 -0.000510 -0.131113 0.126444 -0.004196 6 C 0.001122 0.003405 -0.028879 0.212362 0.034292 -0.024807 7 H 0.000000 -0.000141 0.000286 -0.010980 0.003057 -0.000297 8 H -0.000002 0.000045 -0.000194 0.000138 0.000025 0.000015 9 H -0.000264 -0.000103 0.000009 -0.000009 -0.000004 0.000010 10 C 0.063985 -0.015824 0.003748 0.050010 -0.004330 0.002725 11 O 0.007687 0.008113 -0.000050 0.000471 -0.000027 -0.000267 12 O 0.257780 0.000436 0.000054 0.000020 -0.000010 -0.000006 13 H 0.374468 -0.000073 0.000002 0.000046 -0.000000 -0.000001 14 H -0.000073 0.438592 -0.000156 -0.010441 -0.000247 0.003356 15 H 0.000002 -0.000156 0.400856 0.007209 -0.005424 -0.003720 16 N 0.000046 -0.010441 0.007209 5.818289 0.471361 0.455793 17 O -0.000000 -0.000247 -0.005424 0.471361 7.778808 -0.046766 18 O -0.000001 0.003356 -0.003720 0.455793 -0.046766 7.802617 Mulliken charges: 1 1 C -0.230219 2 C -0.241406 3 C 0.471493 4 C -0.076544 5 C -0.287742 6 C 0.259749 7 H 0.199663 8 H 0.167296 9 H 0.198845 10 C 0.676677 11 O -0.498947 12 O -0.422927 13 H 0.362017 14 H 0.206329 15 H 0.295706 16 N 0.286125 17 O -0.175097 18 O -0.191017 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065487 2 C -0.035077 3 C 0.471493 4 C 0.122301 5 C -0.120446 6 C 0.459412 10 C 0.676677 11 O -0.498947 12 O -0.060910 16 N 0.286125 17 O -0.175097 18 O -0.191017 Electronic spatial extent (au): = 2228.5555 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4712 Y= 7.6471 Z= 1.9371 Tot= 8.2666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7798 YY= -58.0487 ZZ= -61.7688 XY= -0.3009 XZ= 6.3229 YZ= -1.1087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7526 YY= -0.5163 ZZ= -4.2364 XY= -0.3009 XZ= 6.3229 YZ= -1.1087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -113.0092 YYY= 48.7871 ZZZ= 2.9490 XYY= 11.3719 XXY= 22.6805 XXZ= 2.9446 XZZ= 5.4579 YZZ= -4.5171 YYZ= -1.7839 XYZ= -1.6903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1615.7414 YYYY= -596.8520 ZZZZ= -75.1081 XXXY= 28.1368 XXXZ= 63.2831 YYYX= -20.5166 YYYZ= -11.0816 ZZZX= 6.4926 ZZZY= 0.7998 XXYY= -470.5029 XXZZ= -321.5688 YYZZ= -129.8940 XXYZ= 0.1308 YYXZ= 7.3732 ZZXY= -2.0307 N-N= 6.718059797285D+02 E-N=-2.792773176430D+03 KE= 6.235584932237D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464087 -0.000164850 0.000714037 2 6 0.000262154 -0.000120197 0.003264177 3 6 0.010139817 0.000452476 -0.000291176 4 6 0.000506775 0.000225132 -0.004475310 5 6 0.000091145 0.000082272 -0.001114881 6 6 0.000637757 0.000133877 0.000051046 7 1 -0.000048834 -0.000069273 0.000023729 8 1 0.000005628 0.000025115 -0.000130878 9 1 -0.000291378 0.000166045 -0.002446752 10 6 -0.011706914 -0.000259922 0.000275684 11 8 0.000382318 -0.000282492 0.001101702 12 8 0.000218301 -0.000229208 0.001203749 13 1 -0.000330136 0.000061425 0.000043407 14 1 -0.000176594 0.000064268 0.001414971 15 1 0.000008073 -0.000074335 0.000117590 16 7 -0.000305773 0.000222159 0.000074859 17 8 0.000129246 -0.000189057 0.000188517 18 8 0.000014328 -0.000043435 -0.000014470 ------------------------------------------------------------------- Cartesian Forces: Max 0.011706914 RMS 0.002298696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017603008 RMS 0.002732434 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00734 0.01301 0.01374 Eigenvalues --- 0.01665 0.01765 0.01813 0.01987 0.02130 Eigenvalues --- 0.02191 0.02338 0.02577 0.03517 0.06829 Eigenvalues --- 0.06959 0.15954 0.15966 0.15988 0.15994 Eigenvalues --- 0.16000 0.19509 0.21261 0.21965 0.23433 Eigenvalues --- 0.24979 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27535 0.31960 0.32122 0.34269 0.35396 Eigenvalues --- 0.35538 0.35810 0.35867 0.35916 0.42164 Eigenvalues --- 0.43895 0.49368 0.52304 0.52901 0.58792 Eigenvalues --- 0.99397 0.99495 1.02298 RFO step: Lambda=-2.50999217D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05057938 RMS(Int)= 0.00077126 Iteration 2 RMS(Cart)= 0.00144025 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77395 -0.00079 0.00000 -0.00272 -0.00272 2.77123 R2 2.77479 0.00007 0.00000 -0.00014 -0.00014 2.77465 R3 2.10916 0.00004 0.00000 0.00011 0.00011 2.10928 R4 2.93167 0.00004 0.00000 0.00013 0.00013 2.93179 R5 2.57588 -0.00294 0.00000 -0.00571 -0.00571 2.57017 R6 2.04289 0.00082 0.00000 0.00228 0.00228 2.04517 R7 2.66982 0.00489 0.00000 0.01146 0.01146 2.68128 R8 2.83922 0.00202 0.00000 0.00623 0.00623 2.84545 R9 2.65056 0.00090 0.00000 0.00241 0.00241 2.65297 R10 2.04810 -0.00152 0.00000 -0.00425 -0.00425 2.04385 R11 2.57628 -0.00077 0.00000 -0.00135 -0.00135 2.57493 R12 2.04213 0.00007 0.00000 0.00019 0.00019 2.04232 R13 2.04380 -0.00003 0.00000 -0.00008 -0.00008 2.04372 R14 2.27732 0.00035 0.00000 0.00034 0.00034 2.27766 R15 2.51910 0.00031 0.00000 0.00052 0.00052 2.51961 R16 1.83747 0.00004 0.00000 0.00007 0.00007 1.83754 R17 2.28842 -0.00022 0.00000 -0.00023 -0.00023 2.28819 R18 2.28881 -0.00002 0.00000 -0.00002 -0.00002 2.28880 A1 2.06122 0.00058 0.00000 0.00117 0.00117 2.06240 A2 1.79621 -0.00013 0.00000 -0.00088 -0.00088 1.79532 A3 1.98909 -0.00047 0.00000 -0.00177 -0.00177 1.98732 A4 1.80191 -0.00007 0.00000 0.00064 0.00065 1.80256 A5 1.99232 -0.00006 0.00000 0.00055 0.00054 1.99286 A6 1.77077 0.00012 0.00000 0.00027 0.00027 1.77105 A7 2.08385 0.00126 0.00000 0.00432 0.00432 2.08817 A8 2.06652 0.00054 0.00000 0.00505 0.00505 2.07157 A9 2.13113 -0.00181 0.00000 -0.00953 -0.00953 2.12160 A10 2.08519 -0.00128 0.00000 -0.00504 -0.00504 2.08016 A11 2.13839 -0.01632 0.00000 -0.06467 -0.06468 2.07371 A12 2.05892 0.01760 0.00000 0.06977 0.06977 2.12869 A13 2.14473 -0.00027 0.00000 -0.00004 -0.00004 2.14469 A14 2.05215 0.00213 0.00000 0.01230 0.01230 2.06445 A15 2.08588 -0.00186 0.00000 -0.01226 -0.01225 2.07363 A16 2.08648 -0.00018 0.00000 0.00011 0.00010 2.08658 A17 2.09144 0.00021 0.00000 0.00069 0.00070 2.09214 A18 2.10455 -0.00003 0.00000 -0.00077 -0.00077 2.10378 A19 2.08616 -0.00011 0.00000 -0.00109 -0.00109 2.08507 A20 2.06245 -0.00000 0.00000 0.00016 0.00016 2.06261 A21 2.13291 0.00011 0.00000 0.00086 0.00086 2.13377 A22 2.13961 0.00049 0.00000 0.00195 0.00191 2.14152 A23 1.95804 0.00159 0.00000 0.00628 0.00625 1.96429 A24 2.18554 -0.00208 0.00000 -0.00821 -0.00825 2.17729 A25 1.90405 -0.00059 0.00000 -0.00366 -0.00366 1.90039 A26 2.03001 -0.00025 0.00000 -0.00111 -0.00114 2.02888 A27 2.03190 0.00010 0.00000 0.00029 0.00027 2.03217 A28 2.22086 0.00015 0.00000 0.00047 0.00045 2.22131 D1 -0.20509 -0.00015 0.00000 -0.00458 -0.00459 -0.20968 D2 2.99761 0.00002 0.00000 -0.00149 -0.00150 2.99611 D3 1.76509 -0.00006 0.00000 -0.00383 -0.00383 1.76126 D4 -1.31540 0.00011 0.00000 -0.00074 -0.00074 -1.31614 D5 -2.61632 -0.00018 0.00000 -0.00469 -0.00470 -2.62102 D6 0.58638 -0.00001 0.00000 -0.00161 -0.00161 0.58477 D7 0.20454 0.00005 0.00000 0.00200 0.00200 0.20654 D8 -2.99757 0.00005 0.00000 0.00070 0.00070 -2.99687 D9 -1.76248 -0.00001 0.00000 0.00208 0.00208 -1.76040 D10 1.31859 -0.00001 0.00000 0.00079 0.00078 1.31938 D11 2.61449 -0.00009 0.00000 0.00118 0.00118 2.61567 D12 -0.58763 -0.00009 0.00000 -0.00011 -0.00012 -0.58774 D13 2.82275 0.00022 0.00000 0.00774 0.00774 2.83049 D14 -0.34747 0.00017 0.00000 -0.00422 -0.00422 -0.35169 D15 0.38213 -0.00008 0.00000 0.00731 0.00731 0.38944 D16 -2.78809 -0.00014 0.00000 -0.00465 -0.00465 -2.79274 D17 -1.54307 -0.00004 0.00000 0.00620 0.00620 -1.53687 D18 1.56989 -0.00010 0.00000 -0.00576 -0.00576 1.56413 D19 0.10773 0.00002 0.00000 0.00357 0.00356 0.11129 D20 -3.07462 0.00047 0.00000 0.00680 0.00676 -3.06785 D21 -3.09732 -0.00006 0.00000 0.00092 0.00093 -3.09639 D22 0.00352 0.00038 0.00000 0.00415 0.00413 0.00765 D23 -0.00499 -0.00002 0.00000 -0.00084 -0.00082 -0.00581 D24 3.10523 -0.00011 0.00000 -0.00103 -0.00100 3.10423 D25 -3.10768 0.00032 0.00000 -0.00087 -0.00094 -3.10861 D26 0.00254 0.00023 0.00000 -0.00106 -0.00112 0.00142 D27 -0.00000 0.00014 0.00000 0.01072 0.01077 0.01077 D28 -3.14017 -0.00010 0.00000 -0.00410 -0.00409 3.13893 D29 3.10142 0.00018 0.00000 0.01230 0.01229 3.11371 D30 -0.03875 -0.00006 0.00000 -0.00252 -0.00256 -0.04131 D31 0.00416 0.00008 0.00000 -0.00111 -0.00112 0.00304 D32 3.10549 0.00001 0.00000 -0.00032 -0.00033 3.10516 D33 -3.10548 0.00010 0.00000 -0.00134 -0.00136 -3.10683 D34 -0.00415 0.00003 0.00000 -0.00056 -0.00057 -0.00472 D35 -0.10626 -0.00003 0.00000 0.00059 0.00059 -0.10566 D36 3.09840 -0.00003 0.00000 0.00197 0.00197 3.10037 D37 3.07591 0.00004 0.00000 -0.00023 -0.00024 3.07567 D38 -0.00262 0.00004 0.00000 0.00115 0.00114 -0.00148 D39 -3.13967 0.00008 0.00000 0.00618 0.00614 -3.13353 D40 0.00339 -0.00017 0.00000 -0.00912 -0.00909 -0.00569 Item Value Threshold Converged? Maximum Force 0.017603 0.000450 NO RMS Force 0.002732 0.000300 NO Maximum Displacement 0.207242 0.001800 NO RMS Displacement 0.050833 0.001200 NO Predicted change in Energy=-1.268359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014179 0.002083 0.010229 2 6 0 0.042147 0.009646 1.476413 3 6 0 1.236826 0.008897 2.126450 4 6 0 2.433408 0.138403 1.375042 5 6 0 2.445666 0.262008 -0.023341 6 6 0 1.267715 0.263407 -0.708250 7 1 0 1.223942 0.393456 -1.781000 8 1 0 3.383775 0.391840 -0.544025 9 1 0 3.373129 0.171441 1.909465 10 6 0 1.245148 -0.080478 3.629518 11 8 0 0.235419 -0.162501 4.282537 12 8 0 2.478858 -0.074661 4.135158 13 1 0 2.422385 -0.141484 5.103596 14 1 0 -0.895391 -0.045195 2.014281 15 1 0 -0.200232 -1.066930 -0.228728 16 7 0 -1.225961 0.708899 -0.597576 17 8 0 -1.143607 1.026441 -1.763150 18 8 0 -2.182707 0.842056 0.133081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466470 0.000000 3 C 2.444035 1.360076 0.000000 4 C 2.781002 2.396870 1.418871 0.000000 5 C 2.445571 2.844266 2.479307 1.403889 0.000000 6 C 1.468283 2.517769 2.846270 2.390517 1.362596 7 H 2.196634 3.486358 3.926350 3.389464 2.144586 8 H 3.437046 3.923610 3.447822 2.156443 1.080748 9 H 3.862425 3.362908 2.153437 1.081561 2.145724 10 C 3.823788 2.468034 1.505745 2.557838 3.860301 11 O 4.281197 2.818035 2.383464 3.657215 4.858599 12 O 4.805785 3.607436 2.363161 2.768700 4.172238 13 H 5.635820 4.341064 3.208047 3.739060 5.142843 14 H 2.201313 1.082260 2.135850 3.394589 3.925422 15 H 1.116181 2.031076 2.961318 3.310735 2.968002 16 N 1.551439 2.529522 3.738401 4.196150 3.743033 17 O 2.352583 3.596478 4.672349 4.840651 4.061301 18 O 2.355198 2.728997 4.044859 4.831782 4.667200 6 7 8 9 10 6 C 0.000000 7 H 1.081491 0.000000 8 H 2.126305 2.488973 0.000000 9 H 3.360603 4.276427 2.463393 0.000000 10 C 4.351436 5.431277 4.713308 2.747789 0.000000 11 O 5.114194 6.168691 5.789226 3.948190 1.205285 12 O 5.003974 6.065878 4.788659 2.411223 1.333322 13 H 5.939255 7.008573 5.753636 3.347283 1.887463 14 H 3.490908 4.368998 5.004717 4.275298 2.681816 15 H 2.038285 2.563308 3.882336 4.344461 4.236540 16 N 2.535573 2.738982 4.620937 5.265524 4.959618 17 O 2.740349 2.450771 4.731403 5.883879 6.001024 18 O 3.598345 3.933218 5.625557 5.871335 4.982603 11 12 13 14 15 11 O 0.000000 12 O 2.249989 0.000000 13 H 2.336108 0.972382 0.000000 14 H 2.537218 3.985541 4.534400 0.000000 15 H 4.621612 5.215901 6.014005 2.560913 0.000000 16 N 5.168217 6.061222 6.821799 2.738564 2.083683 17 O 6.313923 7.008902 7.825123 3.934336 2.761631 18 O 4.906573 6.211858 6.846916 2.446081 2.775849 16 17 18 16 N 0.000000 17 O 1.210858 0.000000 18 O 1.211178 2.170119 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244486 0.132902 0.427884 2 6 0 -0.026775 -0.575811 0.248559 3 6 0 -1.171907 0.133717 0.061345 4 6 0 -1.095749 1.542098 -0.093115 5 6 0 0.116848 2.248548 -0.055118 6 6 0 1.283791 1.570915 0.133897 7 1 0 2.245329 2.065956 0.133240 8 1 0 0.121991 3.317823 -0.212092 9 1 0 -2.011387 2.087832 -0.276294 10 6 0 -2.479443 -0.608069 -0.024525 11 8 0 -2.555963 -1.806658 0.076674 12 8 0 -3.518830 0.207256 -0.205258 13 1 0 -4.332263 -0.323993 -0.245605 14 1 0 -0.035916 -1.655013 0.329345 15 1 0 1.397647 0.092819 1.532780 16 7 0 2.479607 -0.654356 -0.083644 17 8 0 3.486449 -0.008306 -0.270907 18 8 0 2.342074 -1.851134 -0.209186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8540991 0.5926291 0.4561640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 671.7503122636 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.244486 0.132902 0.427884 2 C 2 1.9255 1.100 -0.026775 -0.575811 0.248559 3 C 3 1.9255 1.100 -1.171907 0.133717 0.061345 4 C 4 1.9255 1.100 -1.095749 1.542098 -0.093115 5 C 5 1.9255 1.100 0.116848 2.248548 -0.055118 6 C 6 1.9255 1.100 1.283791 1.570915 0.133897 7 H 7 1.4430 1.100 2.245329 2.065956 0.133240 8 H 8 1.4430 1.100 0.121991 3.317823 -0.212092 9 H 9 1.4430 1.100 -2.011387 2.087832 -0.276294 10 C 10 1.9255 1.100 -2.479443 -0.608069 -0.024525 11 O 11 1.7500 1.100 -2.555963 -1.806658 0.076674 12 O 12 1.7500 1.100 -3.518830 0.207256 -0.205258 13 H 13 1.4430 1.100 -4.332263 -0.323993 -0.245605 14 H 14 1.4430 1.100 -0.035916 -1.655013 0.329345 15 H 15 1.4430 1.100 1.397647 0.092819 1.532780 16 N 16 1.8300 1.100 2.479607 -0.654356 -0.083644 17 O 17 1.7500 1.100 3.486449 -0.008306 -0.270907 18 O 18 1.7500 1.100 2.342074 -1.851134 -0.209186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.73D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002044 -0.000128 0.002893 Ang= 0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 459 302. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-14 for 523 489. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876655456 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208117 0.000470185 0.000367957 2 6 -0.002184073 -0.000161375 -0.001043561 3 6 0.006458477 0.000809984 -0.000162177 4 6 -0.002710469 -0.000263192 0.001778360 5 6 -0.000393229 -0.000106954 0.000425738 6 6 -0.000251282 -0.000037481 -0.000163174 7 1 0.000019183 0.000002861 -0.000017497 8 1 0.000070851 -0.000043072 0.000256305 9 1 0.000840091 0.000085180 0.000435799 10 6 -0.002641416 -0.001730304 0.000925982 11 8 0.000035274 0.000632413 -0.001008749 12 8 0.000739595 0.000621211 -0.001885032 13 1 0.000059086 0.000077306 0.000085136 14 1 0.000446897 0.000077447 0.000459773 15 1 -0.000058048 0.000043234 -0.000053000 16 7 -0.000632125 -0.001710904 -0.000490514 17 8 0.000161041 0.000631555 0.000011157 18 8 0.000248263 0.000601907 0.000077498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458477 RMS 0.001234309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486866 RMS 0.000714150 Search for a local minimum. Step number 2 out of a maximum of 96 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= -1.21D-03 DEPred=-1.27D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.1014D-01 Trust test= 9.52D-01 RLast= 1.03D-01 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.00733 0.01303 0.01387 Eigenvalues --- 0.01661 0.01753 0.01809 0.01986 0.02129 Eigenvalues --- 0.02186 0.02338 0.02577 0.03516 0.06831 Eigenvalues --- 0.06959 0.15626 0.15958 0.15986 0.15998 Eigenvalues --- 0.16036 0.19509 0.20152 0.21472 0.22178 Eigenvalues --- 0.23557 0.24999 0.25000 0.25000 0.27470 Eigenvalues --- 0.27598 0.31960 0.32737 0.34366 0.35394 Eigenvalues --- 0.35727 0.35810 0.35898 0.35921 0.43764 Eigenvalues --- 0.44525 0.49746 0.52900 0.53261 0.58790 Eigenvalues --- 0.99397 0.99500 1.02338 RFO step: Lambda=-5.89833895D-04 EMin= 2.29991289D-03 Quartic linear search produced a step of -0.00719. Iteration 1 RMS(Cart)= 0.04040567 RMS(Int)= 0.00443664 Iteration 2 RMS(Cart)= 0.00395802 RMS(Int)= 0.00270936 Iteration 3 RMS(Cart)= 0.00002982 RMS(Int)= 0.00270925 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00270925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77123 -0.00031 0.00002 -0.00127 -0.00125 2.76997 R2 2.77465 -0.00002 0.00000 0.00015 0.00015 2.77481 R3 2.10928 -0.00002 -0.00000 -0.00005 -0.00005 2.10923 R4 2.93179 0.00013 -0.00000 0.00050 0.00050 2.93230 R5 2.57017 0.00191 0.00004 0.00223 0.00227 2.57244 R6 2.04517 -0.00016 -0.00002 0.00012 0.00010 2.04527 R7 2.68128 -0.00349 -0.00008 -0.00530 -0.00538 2.67589 R8 2.84545 -0.00187 -0.00004 -0.00424 -0.00429 2.84116 R9 2.65297 -0.00013 -0.00002 0.00010 0.00008 2.65305 R10 2.04385 0.00095 0.00003 0.00159 0.00162 2.04548 R11 2.57493 0.00067 0.00001 0.00092 0.00092 2.57586 R12 2.04232 -0.00007 -0.00000 -0.00014 -0.00014 2.04218 R13 2.04372 0.00002 0.00000 0.00003 0.00003 2.04375 R14 2.27766 -0.00062 -0.00000 -0.00052 -0.00052 2.27714 R15 2.51961 0.00007 -0.00000 0.00024 0.00024 2.51985 R16 1.83754 0.00007 -0.00000 0.00015 0.00015 1.83769 R17 2.28819 0.00016 0.00000 0.00011 0.00011 2.28830 R18 2.28880 -0.00008 0.00000 -0.00008 -0.00008 2.28872 A1 2.06240 -0.00082 -0.00001 -0.00273 -0.00274 2.05966 A2 1.79532 0.00010 0.00001 0.00017 0.00018 1.79550 A3 1.98732 0.00060 0.00001 0.00224 0.00225 1.98958 A4 1.80256 0.00013 -0.00000 0.00031 0.00031 1.80287 A5 1.99286 0.00021 -0.00000 0.00073 0.00072 1.99359 A6 1.77105 -0.00021 -0.00000 -0.00077 -0.00077 1.77028 A7 2.08817 -0.00013 -0.00003 0.00109 0.00106 2.08923 A8 2.07157 0.00070 -0.00004 0.00520 0.00516 2.07673 A9 2.12160 -0.00057 0.00007 -0.00627 -0.00620 2.11540 A10 2.08016 0.00095 0.00004 0.00239 0.00242 2.08258 A11 2.07371 -0.00137 0.00046 -0.02135 -0.02089 2.05282 A12 2.12869 0.00042 -0.00050 0.01898 0.01848 2.14716 A13 2.14469 -0.00061 0.00000 -0.00338 -0.00338 2.14131 A14 2.06445 0.00035 -0.00009 0.00502 0.00493 2.06938 A15 2.07363 0.00026 0.00009 -0.00161 -0.00153 2.07210 A16 2.08658 0.00062 -0.00000 0.00254 0.00253 2.08912 A17 2.09214 -0.00057 -0.00001 -0.00270 -0.00270 2.08944 A18 2.10378 -0.00005 0.00001 0.00016 0.00016 2.10394 A19 2.08507 -0.00001 0.00001 0.00023 0.00024 2.08532 A20 2.06261 0.00002 -0.00000 -0.00009 -0.00009 2.06252 A21 2.13377 -0.00001 -0.00001 -0.00011 -0.00011 2.13365 A22 2.14152 0.00047 -0.00001 0.00251 0.00211 2.14363 A23 1.96429 -0.00284 -0.00004 -0.00952 -0.00996 1.95433 A24 2.17729 0.00239 0.00006 0.00764 0.00730 2.18460 A25 1.90039 0.00013 0.00003 -0.00007 -0.00005 1.90034 A26 2.02888 0.00010 0.00001 0.00411 -0.01008 2.01879 A27 2.03217 0.00007 -0.00000 0.00435 -0.00985 2.02232 A28 2.22131 -0.00013 -0.00000 0.00358 -0.01120 2.21011 D1 -0.20968 0.00013 0.00003 0.00047 0.00051 -0.20917 D2 2.99611 0.00012 0.00001 0.00027 0.00028 2.99639 D3 1.76126 -0.00003 0.00003 -0.00032 -0.00029 1.76097 D4 -1.31614 -0.00003 0.00001 -0.00052 -0.00051 -1.31665 D5 -2.62102 0.00002 0.00003 -0.00023 -0.00019 -2.62121 D6 0.58477 0.00002 0.00001 -0.00043 -0.00042 0.58435 D7 0.20654 -0.00014 -0.00001 -0.00159 -0.00161 0.20493 D8 -2.99687 -0.00014 -0.00001 -0.00088 -0.00089 -2.99776 D9 -1.76040 0.00004 -0.00001 -0.00071 -0.00073 -1.76112 D10 1.31938 0.00004 -0.00001 -0.00000 -0.00001 1.31937 D11 2.61567 0.00012 -0.00001 -0.00029 -0.00030 2.61537 D12 -0.58774 0.00012 0.00000 0.00042 0.00042 -0.58732 D13 2.83049 -0.00063 -0.00006 -0.14555 -0.14437 2.68612 D14 -0.35169 0.00025 0.00003 0.14810 0.14689 -0.20480 D15 0.38944 -0.00028 -0.00005 -0.14470 -0.14352 0.24592 D16 -2.79274 0.00060 0.00003 0.14894 0.14774 -2.64500 D17 -1.53687 -0.00040 -0.00004 -0.14492 -0.14373 -1.68060 D18 1.56413 0.00049 0.00004 0.14872 0.14753 1.71166 D19 0.11129 0.00005 -0.00003 0.00175 0.00172 0.11302 D20 -3.06785 0.00005 -0.00005 0.00257 0.00252 -3.06533 D21 -3.09639 0.00011 -0.00001 0.00240 0.00239 -3.09400 D22 0.00765 0.00010 -0.00003 0.00323 0.00319 0.01084 D23 -0.00581 -0.00005 0.00001 -0.00255 -0.00255 -0.00835 D24 3.10423 -0.00005 0.00001 -0.00174 -0.00173 3.10250 D25 -3.10861 -0.00000 0.00001 -0.00249 -0.00249 -3.11110 D26 0.00142 -0.00000 0.00001 -0.00168 -0.00168 -0.00026 D27 0.01077 -0.00035 -0.00008 -0.01920 -0.01923 -0.00847 D28 3.13893 0.00042 0.00003 0.03068 0.03067 -3.11358 D29 3.11371 -0.00034 -0.00009 -0.01875 -0.01881 3.09491 D30 -0.04131 0.00043 0.00002 0.03112 0.03110 -0.01021 D31 0.00304 0.00002 0.00001 0.00153 0.00154 0.00458 D32 3.10516 0.00003 0.00000 0.00134 0.00134 3.10650 D33 -3.10683 0.00002 0.00001 0.00060 0.00061 -3.10622 D34 -0.00472 0.00002 0.00000 0.00041 0.00041 -0.00431 D35 -0.10566 0.00000 -0.00000 0.00034 0.00033 -0.10533 D36 3.10037 0.00000 -0.00001 -0.00040 -0.00042 3.09995 D37 3.07567 0.00001 0.00000 0.00060 0.00060 3.07627 D38 -0.00148 0.00001 -0.00001 -0.00014 -0.00015 -0.00163 D39 -3.13353 -0.00044 -0.00004 -0.02782 -0.02792 3.12174 D40 -0.00569 0.00033 0.00007 0.02322 0.02334 0.01765 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.158899 0.001800 NO RMS Displacement 0.040992 0.001200 NO Predicted change in Energy=-2.987286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011523 -0.030590 0.007370 2 6 0 0.047128 -0.022001 1.472720 3 6 0 1.245508 -0.006795 2.118265 4 6 0 2.436424 0.139719 1.366353 5 6 0 2.439881 0.261896 -0.032249 6 6 0 1.259853 0.246610 -0.714381 7 1 0 1.211668 0.375395 -1.787111 8 1 0 3.374809 0.404183 -0.555241 9 1 0 3.379781 0.187157 1.894991 10 6 0 1.230109 -0.100005 3.618771 11 8 0 0.211525 -0.177560 4.257924 12 8 0 2.458141 -0.040731 4.135016 13 1 0 2.394590 -0.086562 5.104317 14 1 0 -0.884008 -0.088436 2.020417 15 1 0 -0.189812 -1.102416 -0.230236 16 7 0 -1.240156 0.658814 -0.597452 17 8 0 -1.102794 1.110526 -1.712532 18 8 0 -2.129469 0.918124 0.182761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465807 0.000000 3 C 2.445233 1.361277 0.000000 4 C 2.784957 2.397124 1.416022 0.000000 5 C 2.446230 2.840915 2.474557 1.403932 0.000000 6 C 1.468364 2.515206 2.843994 2.392738 1.363086 7 H 2.196664 3.484332 3.924178 3.391150 2.144977 8 H 3.437624 3.920168 3.442449 2.154769 1.080674 9 H 3.867258 3.365804 2.154667 1.082419 2.145519 10 C 3.812085 2.451748 1.503478 2.566331 3.863220 11 O 4.257794 2.794385 2.382525 3.662243 4.854305 12 O 4.798281 3.591818 2.353490 2.774623 4.178279 13 H 5.626812 4.324725 3.200510 3.745041 5.148571 14 H 2.204015 1.082312 2.133325 3.391920 3.922296 15 H 1.116155 2.030639 2.962429 3.314982 2.969146 16 N 1.551705 2.531051 3.741214 4.200384 3.744286 17 O 2.345615 3.570821 4.630111 4.790413 4.011741 18 O 2.348333 2.699149 3.999015 4.780605 4.621237 6 7 8 9 10 6 C 0.000000 7 H 1.081507 0.000000 8 H 2.126780 2.489480 0.000000 9 H 3.362506 4.277150 2.459829 0.000000 10 C 4.347095 5.426777 4.719780 2.770374 0.000000 11 O 5.099287 6.152113 5.788899 3.969171 1.205008 12 O 5.003509 6.066172 4.799660 2.432913 1.333448 13 H 5.937666 7.007459 5.764742 3.368278 1.887603 14 H 3.491062 4.370843 5.001421 4.274526 2.650351 15 H 2.038577 2.563577 3.883554 4.349894 4.223252 16 N 2.536461 2.739901 4.622178 5.270536 4.945155 17 O 2.706429 2.429550 4.678373 5.827547 5.943956 18 O 3.569776 3.916395 5.577263 5.815314 4.912181 11 12 13 14 15 11 O 0.000000 12 O 2.254132 0.000000 13 H 2.343169 0.972463 0.000000 14 H 2.492904 3.955219 4.501072 0.000000 15 H 4.600001 5.214811 6.014030 2.564274 0.000000 16 N 5.136300 6.046736 6.802731 2.745626 2.083267 17 O 6.247635 6.942583 7.754621 3.926867 2.815644 18 O 4.825736 6.130733 6.760047 2.437482 2.831151 16 17 18 16 N 0.000000 17 O 1.210915 0.000000 18 O 1.211136 2.164074 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244935 0.126902 0.471815 2 6 0 -0.032774 -0.567379 0.287358 3 6 0 -1.167687 0.153607 0.074697 4 6 0 -1.075682 1.555477 -0.102547 5 6 0 0.145531 2.246689 -0.059085 6 6 0 1.303032 1.559744 0.156093 7 1 0 2.269713 2.044687 0.159942 8 1 0 0.163968 3.313104 -0.233081 9 1 0 -1.981299 2.111828 -0.307395 10 6 0 -2.466439 -0.599272 -0.008152 11 8 0 -2.534447 -1.797779 0.096732 12 8 0 -3.497687 0.210097 -0.252148 13 1 0 -4.308461 -0.323242 -0.314429 14 1 0 -0.062765 -1.645029 0.383132 15 1 0 1.383855 0.102158 1.579014 16 7 0 2.478025 -0.681934 -0.010952 17 8 0 3.440369 -0.024701 -0.339971 18 8 0 2.277180 -1.848189 -0.268562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8398122 0.6014794 0.4626301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.2625576824 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.244935 0.126902 0.471815 2 C 2 1.9255 1.100 -0.032774 -0.567379 0.287358 3 C 3 1.9255 1.100 -1.167687 0.153607 0.074697 4 C 4 1.9255 1.100 -1.075682 1.555477 -0.102547 5 C 5 1.9255 1.100 0.145531 2.246689 -0.059085 6 C 6 1.9255 1.100 1.303032 1.559744 0.156093 7 H 7 1.4430 1.100 2.269713 2.044687 0.159942 8 H 8 1.4430 1.100 0.163968 3.313104 -0.233081 9 H 9 1.4430 1.100 -1.981299 2.111828 -0.307395 10 C 10 1.9255 1.100 -2.466439 -0.599272 -0.008152 11 O 11 1.7500 1.100 -2.534447 -1.797779 0.096732 12 O 12 1.7500 1.100 -3.497687 0.210097 -0.252148 13 H 13 1.4430 1.100 -4.308461 -0.323242 -0.314429 14 H 14 1.4430 1.100 -0.062765 -1.645029 0.383132 15 H 15 1.4430 1.100 1.383855 0.102158 1.579014 16 N 16 1.8300 1.100 2.478025 -0.681934 -0.010952 17 O 17 1.7500 1.100 3.440369 -0.024701 -0.339971 18 O 18 1.7500 1.100 2.277180 -1.848189 -0.268562 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.68D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000274 -0.000337 0.002982 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1059 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-14 for 524 488. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -625.872116556 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002568288 -0.009468227 -0.001807595 2 6 -0.002629877 -0.000709742 -0.002653388 3 6 0.001413830 -0.001541327 -0.001000706 4 6 -0.001386215 -0.000293728 0.001943338 5 6 -0.000563174 -0.000030571 0.000516573 6 6 -0.000668569 -0.000521502 -0.000892869 7 1 0.000238952 -0.000154037 0.000133009 8 1 -0.000035039 0.000009975 -0.000039998 9 1 0.000197443 0.000002772 0.000410646 10 6 0.000314796 0.005505886 0.000639179 11 8 0.000922639 -0.001994412 -0.000486150 12 8 0.000087113 -0.001591175 0.000055731 13 1 0.000375570 -0.000054446 0.000175750 14 1 0.000534018 -0.000129490 0.000070456 15 1 0.001882285 -0.001288663 0.000908582 16 7 0.018268655 0.036119455 0.013455516 17 8 -0.006820548 -0.011630879 -0.008497442 18 8 -0.009563590 -0.012229889 -0.002930634 ------------------------------------------------------------------- Cartesian Forces: Max 0.036119455 RMS 0.006798036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010890418 RMS 0.003067193 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.54D-03 DEPred=-2.99D-04 R=-1.52D+01 Trust test=-1.52D+01 RLast= 3.64D-01 DXMaxT set to 1.55D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00732 0.01265 0.01303 0.01659 Eigenvalues --- 0.01749 0.01806 0.01985 0.02129 0.02184 Eigenvalues --- 0.02338 0.02576 0.03515 0.06594 0.06828 Eigenvalues --- 0.08089 0.14887 0.15961 0.15987 0.16003 Eigenvalues --- 0.16026 0.18437 0.19527 0.21447 0.22147 Eigenvalues --- 0.23559 0.24992 0.25000 0.25360 0.26990 Eigenvalues --- 0.27697 0.31967 0.32348 0.34342 0.35380 Eigenvalues --- 0.35605 0.35810 0.35880 0.35917 0.42558 Eigenvalues --- 0.43872 0.49423 0.52366 0.52900 0.58792 Eigenvalues --- 0.99429 0.99602 1.02272 RFO step: Lambda=-2.33587983D-04 EMin= 2.29959657D-03 Quartic linear search produced a step of -0.94187. Iteration 1 RMS(Cart)= 0.03634810 RMS(Int)= 0.00333542 Iteration 2 RMS(Cart)= 0.00359525 RMS(Int)= 0.00010771 Iteration 3 RMS(Cart)= 0.00002164 RMS(Int)= 0.00010614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76997 -0.00091 0.00118 -0.00119 -0.00001 2.76996 R2 2.77481 -0.00057 -0.00014 0.00016 0.00001 2.77482 R3 2.10923 0.00070 0.00005 0.00005 0.00009 2.10932 R4 2.93230 0.00315 -0.00047 0.00136 0.00089 2.93319 R5 2.57244 0.00218 -0.00214 0.00458 0.00245 2.57489 R6 2.04527 -0.00042 -0.00009 -0.00046 -0.00055 2.04472 R7 2.67589 -0.00257 0.00507 -0.01016 -0.00509 2.67081 R8 2.84116 0.00025 0.00404 -0.00708 -0.00304 2.83812 R9 2.65305 0.00004 -0.00008 -0.00045 -0.00053 2.65252 R10 2.04548 0.00037 -0.00153 0.00319 0.00166 2.04714 R11 2.57586 0.00006 -0.00087 0.00154 0.00067 2.57653 R12 2.04218 -0.00001 0.00013 -0.00023 -0.00010 2.04208 R13 2.04375 -0.00016 -0.00003 0.00003 0.00000 2.04375 R14 2.27714 -0.00091 0.00049 -0.00083 -0.00034 2.27680 R15 2.51985 0.00045 -0.00023 0.00025 0.00003 2.51988 R16 1.83769 0.00015 -0.00014 0.00021 0.00006 1.83775 R17 2.28830 0.00271 -0.00010 0.00037 0.00026 2.28856 R18 2.28872 0.00252 0.00008 0.00006 0.00013 2.28885 A1 2.05966 0.00055 0.00258 -0.00379 -0.00121 2.05845 A2 1.79550 -0.00074 -0.00017 -0.00018 -0.00035 1.79515 A3 1.98958 -0.00020 -0.00212 0.00338 0.00126 1.99084 A4 1.80287 -0.00067 -0.00029 -0.00031 -0.00060 1.80227 A5 1.99359 -0.00041 -0.00068 0.00075 0.00007 1.99365 A6 1.77028 0.00154 0.00072 0.00016 0.00088 1.77116 A7 2.08923 -0.00061 -0.00100 0.00037 -0.00064 2.08860 A8 2.07673 0.00065 -0.00486 0.00594 0.00108 2.07781 A9 2.11540 -0.00004 0.00584 -0.00623 -0.00039 2.11501 A10 2.08258 0.00023 -0.00228 0.00444 0.00216 2.08474 A11 2.05282 0.00276 0.01967 -0.01264 0.00703 2.05986 A12 2.14716 -0.00299 -0.01740 0.00819 -0.00921 2.13795 A13 2.14131 -0.00003 0.00318 -0.00455 -0.00136 2.13994 A14 2.06938 -0.00025 -0.00464 0.00374 -0.00090 2.06847 A15 2.07210 0.00028 0.00144 0.00084 0.00228 2.07438 A16 2.08912 0.00049 -0.00239 0.00349 0.00110 2.09022 A17 2.08944 -0.00018 0.00255 -0.00381 -0.00126 2.08818 A18 2.10394 -0.00030 -0.00015 0.00031 0.00015 2.10409 A19 2.08532 -0.00056 -0.00023 0.00046 0.00024 2.08555 A20 2.06252 0.00051 0.00008 -0.00001 0.00007 2.06259 A21 2.13365 0.00006 0.00011 -0.00038 -0.00027 2.13338 A22 2.14363 0.00031 -0.00198 0.00204 0.00041 2.14404 A23 1.95433 -0.00027 0.00938 -0.01522 -0.00549 1.94884 A24 2.18460 0.00004 -0.00688 0.01114 0.00461 2.18921 A25 1.90034 0.00071 0.00005 0.00104 0.00108 1.90142 A26 2.01879 0.00416 0.00950 0.00205 0.01110 2.02990 A27 2.02232 0.00377 0.00928 0.00194 0.01078 2.03309 A28 2.21011 -0.00222 0.01055 -0.00068 0.00943 2.21953 D1 -0.20917 0.00034 -0.00048 0.00227 0.00179 -0.20738 D2 2.99639 0.00027 -0.00026 0.00119 0.00092 2.99732 D3 1.76097 -0.00072 0.00027 -0.00002 0.00025 1.76122 D4 -1.31665 -0.00078 0.00048 -0.00110 -0.00062 -1.31727 D5 -2.62121 0.00060 0.00018 0.00140 0.00158 -2.61963 D6 0.58435 0.00053 0.00040 0.00032 0.00071 0.58506 D7 0.20493 -0.00033 0.00151 -0.00318 -0.00167 0.20327 D8 -2.99776 -0.00031 0.00084 -0.00190 -0.00107 -2.99883 D9 -1.76112 0.00076 0.00069 -0.00094 -0.00025 -1.76138 D10 1.31937 0.00078 0.00001 0.00034 0.00035 1.31972 D11 2.61537 -0.00050 0.00028 -0.00126 -0.00098 2.61439 D12 -0.58732 -0.00048 -0.00040 0.00002 -0.00038 -0.58770 D13 2.68612 0.01089 0.13598 0.00875 0.14472 2.83084 D14 -0.20480 -0.01066 -0.13835 -0.00383 -0.14218 -0.34698 D15 0.24592 0.01073 0.13518 0.00991 0.14509 0.39101 D16 -2.64500 -0.01082 -0.13915 -0.00267 -0.14181 -2.78682 D17 -1.68060 0.01080 0.13538 0.00990 0.14527 -1.53534 D18 1.71166 -0.01075 -0.13895 -0.00269 -0.14163 1.57003 D19 0.11302 -0.00018 -0.00162 0.00131 -0.00031 0.11270 D20 -3.06533 -0.00029 -0.00238 0.00145 -0.00093 -3.06626 D21 -3.09400 -0.00008 -0.00225 0.00288 0.00063 -3.09337 D22 0.01084 -0.00020 -0.00301 0.00302 0.00002 0.01086 D23 -0.00835 -0.00007 0.00240 -0.00340 -0.00101 -0.00936 D24 3.10250 0.00002 0.00163 -0.00218 -0.00055 3.10195 D25 -3.11110 -0.00008 0.00235 -0.00309 -0.00074 -3.11184 D26 -0.00026 0.00000 0.00158 -0.00186 -0.00028 -0.00053 D27 -0.00847 0.00134 0.01812 -0.02187 -0.00379 -0.01225 D28 -3.11358 -0.00130 -0.02889 0.03661 0.00774 -3.10584 D29 3.09491 0.00130 0.01771 -0.02184 -0.00415 3.09076 D30 -0.01021 -0.00134 -0.02929 0.03664 0.00738 -0.00283 D31 0.00458 0.00007 -0.00145 0.00246 0.00101 0.00559 D32 3.10650 0.00013 -0.00126 0.00207 0.00082 3.10731 D33 -3.10622 -0.00001 -0.00058 0.00119 0.00061 -3.10561 D34 -0.00431 0.00005 -0.00039 0.00080 0.00041 -0.00389 D35 -0.10533 0.00019 -0.00031 0.00056 0.00025 -0.10508 D36 3.09995 0.00016 0.00039 -0.00079 -0.00039 3.09956 D37 3.07627 0.00013 -0.00057 0.00105 0.00048 3.07675 D38 -0.00163 0.00009 0.00014 -0.00030 -0.00016 -0.00179 D39 3.12174 0.00144 0.02629 -0.03275 -0.00641 3.11533 D40 0.01765 -0.00128 -0.02198 0.02761 0.00559 0.02324 Item Value Threshold Converged? Maximum Force 0.010890 0.000450 NO RMS Force 0.003067 0.000300 NO Maximum Displacement 0.139908 0.001800 NO RMS Displacement 0.035878 0.001200 NO Predicted change in Energy=-1.839955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012891 0.001735 0.011300 2 6 0 0.046407 0.000259 1.476716 3 6 0 1.245462 -0.005097 2.123895 4 6 0 2.438301 0.129266 1.377851 5 6 0 2.445838 0.258977 -0.019776 6 6 0 1.267293 0.264496 -0.705319 7 1 0 1.224199 0.400244 -1.777409 8 1 0 3.384183 0.390814 -0.539266 9 1 0 3.380880 0.160583 1.910861 10 6 0 1.238030 -0.106229 3.622337 11 8 0 0.222768 -0.169624 4.267967 12 8 0 2.472060 -0.056325 4.125129 13 1 0 2.419757 -0.100748 5.095201 14 1 0 -0.885580 -0.056187 2.023511 15 1 0 -0.202953 -1.065752 -0.233233 16 7 0 -1.226977 0.713832 -0.592763 17 8 0 -1.146179 1.036490 -1.757245 18 8 0 -2.181680 0.850594 0.139945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465801 0.000000 3 C 2.445882 1.362572 0.000000 4 C 2.786815 2.397409 1.413329 0.000000 5 C 2.446706 2.839664 2.471025 1.403654 0.000000 6 C 1.468370 2.514292 2.842114 2.393563 1.363440 7 H 2.196714 3.483749 3.922362 3.391627 2.145141 8 H 3.438039 3.918860 3.438503 2.153704 1.080621 9 H 3.870002 3.366436 2.152404 1.083299 2.147404 10 C 3.814736 2.456622 1.501869 2.556134 3.854499 11 O 4.265282 2.801971 2.381179 3.653859 4.848760 12 O 4.793170 3.591808 2.347787 2.753747 4.156963 13 H 5.625794 4.328559 3.196369 3.724506 5.127678 14 H 2.204450 1.082022 2.134017 3.391084 3.920803 15 H 1.116204 2.030391 2.962929 3.316607 2.969270 16 N 1.552176 2.532477 3.743000 4.202297 3.744968 17 O 2.354127 3.599242 4.676334 4.847719 4.065208 18 O 2.356534 2.733934 4.051366 4.837039 4.667916 6 7 8 9 10 6 C 0.000000 7 H 1.081508 0.000000 8 H 2.127146 2.489702 0.000000 9 H 3.364884 4.279257 2.460923 0.000000 10 C 4.343604 5.423463 4.708712 2.755384 0.000000 11 O 5.100300 6.154200 5.780841 3.954573 1.204829 12 O 4.988750 6.050254 4.773729 2.403329 1.333461 13 H 5.925168 6.993792 5.737506 3.336476 1.888343 14 H 3.490589 4.371097 4.999851 4.273448 2.658659 15 H 2.038148 2.563276 3.883656 4.352573 4.226409 16 N 2.536919 2.740436 4.622770 5.273193 4.951346 17 O 2.743606 2.454365 4.735457 5.892069 5.994177 18 O 3.599083 3.934345 5.625971 5.878293 4.973628 11 12 13 14 15 11 O 0.000000 12 O 2.256668 0.000000 13 H 2.348578 0.972496 0.000000 14 H 2.505770 3.961129 4.512485 0.000000 15 H 4.609239 5.212481 6.016814 2.564780 0.000000 16 N 5.148685 6.044380 6.805524 2.748522 2.084420 17 O 6.295388 6.992012 7.808024 3.944106 2.762555 18 O 4.884954 6.193665 6.828824 2.459664 2.779748 16 17 18 16 N 0.000000 17 O 1.211055 0.000000 18 O 1.211207 2.169366 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242188 0.134375 0.429415 2 6 0 -0.030846 -0.571338 0.256428 3 6 0 -1.177392 0.141353 0.071753 4 6 0 -1.105667 1.543833 -0.087636 5 6 0 0.108111 2.247966 -0.053255 6 6 0 1.277463 1.572245 0.133787 7 1 0 2.238010 2.069222 0.128986 8 1 0 0.110657 3.316808 -0.212354 9 1 0 -2.022479 2.091059 -0.270765 10 6 0 -2.473395 -0.613926 -0.002672 11 8 0 -2.535984 -1.814190 0.081364 12 8 0 -3.505168 0.200073 -0.228436 13 1 0 -4.317645 -0.330469 -0.292897 14 1 0 -0.048709 -1.650193 0.337202 15 1 0 1.399268 0.096088 1.533848 16 7 0 2.477106 -0.652308 -0.085712 17 8 0 3.483631 -0.006368 -0.276302 18 8 0 2.339820 -1.848690 -0.215495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8492969 0.5952830 0.4577355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.2132368348 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.242188 0.134375 0.429415 2 C 2 1.9255 1.100 -0.030846 -0.571338 0.256428 3 C 3 1.9255 1.100 -1.177392 0.141353 0.071753 4 C 4 1.9255 1.100 -1.105667 1.543833 -0.087636 5 C 5 1.9255 1.100 0.108111 2.247966 -0.053255 6 C 6 1.9255 1.100 1.277463 1.572245 0.133787 7 H 7 1.4430 1.100 2.238010 2.069222 0.128986 8 H 8 1.4430 1.100 0.110657 3.316808 -0.212354 9 H 9 1.4430 1.100 -2.022479 2.091059 -0.270765 10 C 10 1.9255 1.100 -2.473395 -0.613926 -0.002672 11 O 11 1.7500 1.100 -2.535984 -1.814190 0.081364 12 O 12 1.7500 1.100 -3.505168 0.200073 -0.228436 13 H 13 1.4430 1.100 -4.317645 -0.330469 -0.292897 14 H 14 1.4430 1.100 -0.048709 -1.650193 0.337202 15 H 15 1.4430 1.100 1.399268 0.096088 1.533848 16 N 16 1.8300 1.100 2.477106 -0.652308 -0.085712 17 O 17 1.7500 1.100 3.483631 -0.006368 -0.276302 18 O 18 1.7500 1.100 2.339820 -1.848690 -0.215495 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 0.000028 -0.000976 Ang= 0.11 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000141 0.000374 -0.003965 Ang= -0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1094 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1147 366. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876594281 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015332 0.000685500 0.000351147 2 6 -0.000623019 -0.000029760 -0.001243348 3 6 -0.000623374 -0.002189756 -0.000841131 4 6 -0.000037646 -0.000257733 0.000655756 5 6 -0.000308090 0.000145693 -0.000682614 6 6 0.000506707 0.000113916 0.000047400 7 1 0.000084273 -0.000039759 -0.000005866 8 1 -0.000007344 0.000007961 -0.000126150 9 1 -0.000311851 0.000036338 -0.000174469 10 6 -0.000294692 0.007027750 0.000187603 11 8 0.001174820 -0.002632761 0.000094259 12 8 -0.000277594 -0.002137477 0.001401970 13 1 0.000413066 -0.000079950 0.000171181 14 1 0.000091245 -0.000076614 0.000092301 15 1 -0.000064165 -0.000027313 0.000040078 16 7 -0.000784040 -0.000873687 -0.000524396 17 8 0.000555587 0.000168782 0.000180955 18 8 0.000521450 0.000158870 0.000375323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027750 RMS 0.001194625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878061 RMS 0.000619272 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 DE= 6.12D-05 DEPred=-1.84D-04 R=-3.32D-01 Trust test=-3.32D-01 RLast= 8.54D-02 DXMaxT set to 7.75D-02 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58836. Iteration 1 RMS(Cart)= 0.00846110 RMS(Int)= 0.00008104 Iteration 2 RMS(Cart)= 0.00011431 RMS(Int)= 0.00002799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76996 -0.00019 0.00074 0.00000 0.00074 2.77071 R2 2.77482 0.00015 -0.00010 0.00000 -0.00010 2.77472 R3 2.10932 0.00002 -0.00003 0.00000 -0.00003 2.10929 R4 2.93319 -0.00048 -0.00082 0.00000 -0.00082 2.93237 R5 2.57489 0.00073 -0.00277 0.00000 -0.00278 2.57211 R6 2.04472 -0.00003 0.00026 0.00000 0.00026 2.04499 R7 2.67081 -0.00007 0.00616 0.00000 0.00616 2.67697 R8 2.83812 0.00169 0.00431 0.00000 0.00431 2.84243 R9 2.65252 0.00053 0.00026 0.00000 0.00026 2.65278 R10 2.04714 -0.00036 -0.00193 0.00000 -0.00193 2.04521 R11 2.57653 -0.00064 -0.00094 0.00000 -0.00094 2.57559 R12 2.04208 0.00005 0.00014 0.00000 0.00014 2.04222 R13 2.04375 -0.00000 -0.00002 0.00000 -0.00002 2.04374 R14 2.27680 -0.00081 0.00051 0.00000 0.00051 2.27730 R15 2.51988 0.00064 -0.00016 0.00000 -0.00016 2.51972 R16 1.83775 0.00015 -0.00013 0.00000 -0.00013 1.83762 R17 2.28856 -0.00010 -0.00022 0.00000 -0.00022 2.28834 R18 2.28885 -0.00016 -0.00003 0.00000 -0.00003 2.28882 A1 2.05845 0.00024 0.00232 0.00000 0.00232 2.06077 A2 1.79515 -0.00008 0.00010 0.00000 0.00010 1.79525 A3 1.99084 -0.00007 -0.00207 0.00000 -0.00207 1.98877 A4 1.80227 0.00001 0.00017 0.00000 0.00017 1.80245 A5 1.99365 -0.00013 -0.00046 0.00000 -0.00047 1.99319 A6 1.77116 0.00001 -0.00007 0.00000 -0.00007 1.77109 A7 2.08860 0.00001 -0.00025 0.00000 -0.00025 2.08834 A8 2.07781 0.00013 -0.00367 0.00000 -0.00367 2.07414 A9 2.11501 -0.00014 0.00388 0.00000 0.00388 2.11889 A10 2.08474 -0.00048 -0.00270 0.00000 -0.00270 2.08204 A11 2.05986 0.00119 0.00815 0.00000 0.00815 2.06801 A12 2.13795 -0.00072 -0.00545 0.00000 -0.00545 2.13250 A13 2.13994 0.00032 0.00279 0.00000 0.00279 2.14274 A14 2.06847 -0.00015 -0.00237 0.00000 -0.00237 2.06610 A15 2.07438 -0.00017 -0.00044 0.00000 -0.00044 2.07394 A16 2.09022 -0.00003 -0.00214 0.00000 -0.00214 2.08808 A17 2.08818 0.00014 0.00233 0.00000 0.00233 2.09051 A18 2.10409 -0.00011 -0.00019 0.00000 -0.00019 2.10391 A19 2.08555 -0.00006 -0.00028 0.00000 -0.00028 2.08527 A20 2.06259 0.00011 0.00001 0.00000 0.00001 2.06260 A21 2.13338 -0.00005 0.00023 0.00000 0.00023 2.13361 A22 2.14404 0.00019 -0.00148 0.00000 -0.00134 2.14270 A23 1.94884 0.00156 0.00909 0.00000 0.00924 1.95807 A24 2.18921 -0.00160 -0.00701 0.00000 -0.00686 2.18234 A25 1.90142 0.00078 -0.00061 0.00000 -0.00061 1.90082 A26 2.02990 -0.00030 -0.00060 0.00000 -0.00060 2.02930 A27 2.03309 -0.00038 -0.00054 0.00000 -0.00054 2.03255 A28 2.21953 0.00069 0.00104 0.00000 0.00104 2.22058 D1 -0.20738 -0.00000 -0.00135 0.00000 -0.00135 -0.20873 D2 2.99732 -0.00003 -0.00071 0.00000 -0.00071 2.99661 D3 1.76122 0.00007 0.00002 0.00000 0.00002 1.76124 D4 -1.31727 0.00004 0.00067 0.00000 0.00067 -1.31660 D5 -2.61963 0.00000 -0.00082 0.00000 -0.00082 -2.62045 D6 0.58506 -0.00002 -0.00017 0.00000 -0.00017 0.58489 D7 0.20327 0.00003 0.00193 0.00000 0.00193 0.20519 D8 -2.99883 0.00000 0.00115 0.00000 0.00115 -2.99768 D9 -1.76138 0.00000 0.00058 0.00000 0.00058 -1.76080 D10 1.31972 -0.00002 -0.00020 0.00000 -0.00020 1.31952 D11 2.61439 0.00004 0.00075 0.00000 0.00075 2.61514 D12 -0.58770 0.00002 -0.00003 0.00000 -0.00003 -0.58773 D13 2.83084 -0.00019 -0.00021 0.00000 -0.00021 2.83064 D14 -0.34698 0.00039 -0.00277 0.00000 -0.00277 -0.34975 D15 0.39101 -0.00034 -0.00092 0.00000 -0.00092 0.39009 D16 -2.78682 0.00024 -0.00349 0.00000 -0.00349 -2.79030 D17 -1.53534 -0.00030 -0.00090 0.00000 -0.00090 -1.53624 D18 1.57003 0.00027 -0.00347 0.00000 -0.00347 1.56656 D19 0.11270 -0.00006 -0.00083 0.00000 -0.00083 0.11187 D20 -3.06626 -0.00016 -0.00094 0.00000 -0.00094 -3.06720 D21 -3.09337 -0.00002 -0.00178 0.00000 -0.00178 -3.09514 D22 0.01086 -0.00012 -0.00189 0.00000 -0.00189 0.00897 D23 -0.00936 0.00006 0.00209 0.00000 0.00209 -0.00727 D24 3.10195 -0.00001 0.00134 0.00000 0.00134 3.10329 D25 -3.11184 0.00012 0.00190 0.00000 0.00190 -3.10994 D26 -0.00053 0.00005 0.00115 0.00000 0.00115 0.00062 D27 -0.01225 0.00176 0.01355 0.00000 0.01353 0.00127 D28 -3.10584 -0.00163 -0.02260 0.00000 -0.02259 -3.12842 D29 3.09076 0.00166 0.01351 0.00000 0.01349 3.10425 D30 -0.00283 -0.00173 -0.02264 0.00000 -0.02262 -0.02545 D31 0.00559 -0.00003 -0.00150 0.00000 -0.00150 0.00409 D32 3.10731 -0.00002 -0.00127 0.00000 -0.00127 3.10605 D33 -3.10561 0.00005 -0.00072 0.00000 -0.00072 -3.10633 D34 -0.00389 0.00005 -0.00048 0.00000 -0.00048 -0.00438 D35 -0.10508 0.00001 -0.00034 0.00000 -0.00034 -0.10542 D36 3.09956 0.00004 0.00048 0.00000 0.00048 3.10004 D37 3.07675 0.00000 -0.00064 0.00000 -0.00064 3.07612 D38 -0.00179 0.00002 0.00018 0.00000 0.00018 -0.00161 D39 3.11533 0.00188 0.02020 0.00000 0.02023 3.13556 D40 0.02324 -0.00168 -0.01702 0.00000 -0.01705 0.00618 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.045688 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-5.853478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013632 0.001945 0.010634 2 6 0 0.043880 0.005788 1.476511 3 6 0 1.240359 0.003153 2.125381 4 6 0 2.435402 0.134679 1.376181 5 6 0 2.445717 0.260799 -0.021897 6 6 0 1.267524 0.263878 -0.707074 7 1 0 1.224032 0.396274 -1.779556 8 1 0 3.383923 0.391469 -0.542088 9 1 0 3.376298 0.167019 1.910025 10 6 0 1.242185 -0.091068 3.626576 11 8 0 0.230199 -0.165426 4.276665 12 8 0 2.476179 -0.067148 4.131141 13 1 0 2.421523 -0.124925 5.100312 14 1 0 -0.891385 -0.049710 2.018059 15 1 0 -0.201356 -1.066446 -0.230620 16 7 0 -1.226403 0.710923 -0.595639 17 8 0 -1.144689 1.030573 -1.760766 18 8 0 -2.182317 0.845555 0.135855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466194 0.000000 3 C 2.444794 1.361103 0.000000 4 C 2.783398 2.397093 1.416590 0.000000 5 C 2.446039 2.842373 2.475899 1.403793 0.000000 6 C 1.468319 2.516338 2.844559 2.391773 1.362944 7 H 2.196667 3.485285 3.924709 3.390357 2.144815 8 H 3.437455 3.921656 3.443987 2.155316 1.080696 9 H 3.865548 3.364363 2.153013 1.082276 2.146415 10 C 3.820082 2.463350 1.504149 2.557148 3.857934 11 O 4.274803 2.811564 2.382617 3.655926 4.854671 12 O 4.800780 3.601174 2.356961 2.762645 4.166078 13 H 5.631950 4.336151 3.203399 3.733195 5.136769 14 H 2.202607 1.082162 2.135099 3.393157 3.923530 15 H 1.116191 2.030794 2.961980 3.313156 2.968525 16 N 1.551742 2.530739 3.740295 4.198683 3.743829 17 O 2.353220 3.597617 4.673991 4.843564 4.062910 18 O 2.355748 2.731029 4.047539 4.833951 4.667497 6 7 8 9 10 6 C 0.000000 7 H 1.081498 0.000000 8 H 2.126651 2.489273 0.000000 9 H 3.362367 4.277594 2.462376 0.000000 10 C 4.348235 5.428083 4.711438 2.750926 0.000000 11 O 5.108620 6.162875 5.785887 3.950878 1.205098 12 O 4.997874 6.059618 4.782614 2.407987 1.333379 13 H 5.933684 7.002729 5.747135 3.342867 1.887825 14 H 3.490784 4.369870 5.002725 4.274548 2.672294 15 H 2.038230 2.563295 3.882880 4.347805 4.232391 16 N 2.536127 2.739579 4.621691 5.268685 4.956230 17 O 2.741690 2.452250 4.733071 5.887254 5.998225 18 O 3.598650 3.933684 5.625730 5.874206 4.978916 11 12 13 14 15 11 O 0.000000 12 O 2.252834 0.000000 13 H 2.341353 0.972429 0.000000 14 H 2.524410 3.975664 4.525627 0.000000 15 H 4.616676 5.214667 6.015380 2.562508 0.000000 16 N 5.160332 6.054499 6.815414 2.742666 2.083986 17 O 6.306450 7.002160 7.818404 3.938362 2.762012 18 O 4.897819 6.204589 6.839811 2.451672 2.777456 16 17 18 16 N 0.000000 17 O 1.210939 0.000000 18 O 1.211190 2.169810 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243580 0.133499 0.428514 2 6 0 -0.028420 -0.573970 0.251796 3 6 0 -1.174130 0.136870 0.065630 4 6 0 -1.099783 1.542825 -0.090863 5 6 0 0.113308 2.248311 -0.054354 6 6 0 1.281238 1.571454 0.133850 7 1 0 2.242374 2.067285 0.131488 8 1 0 0.117393 3.317409 -0.212203 9 1 0 -2.015899 2.089183 -0.274021 10 6 0 -2.476949 -0.610486 -0.015532 11 8 0 -2.547862 -1.809809 0.078571 12 8 0 -3.513378 0.204388 -0.214771 13 1 0 -4.326559 -0.326501 -0.264890 14 1 0 -0.041160 -1.653038 0.332565 15 1 0 1.398355 0.094152 1.533221 16 7 0 2.478614 -0.653530 -0.084497 17 8 0 3.485331 -0.007533 -0.273129 18 8 0 2.341176 -1.850146 -0.211787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8521260 0.5936954 0.4567918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 671.9340328253 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243580 0.133499 0.428514 2 C 2 1.9255 1.100 -0.028420 -0.573970 0.251796 3 C 3 1.9255 1.100 -1.174130 0.136870 0.065630 4 C 4 1.9255 1.100 -1.099783 1.542825 -0.090863 5 C 5 1.9255 1.100 0.113308 2.248311 -0.054354 6 C 6 1.9255 1.100 1.281238 1.571454 0.133850 7 H 7 1.4430 1.100 2.242374 2.067285 0.131488 8 H 8 1.4430 1.100 0.117393 3.317409 -0.212203 9 H 9 1.4430 1.100 -2.015899 2.089183 -0.274021 10 C 10 1.9255 1.100 -2.476949 -0.610486 -0.015532 11 O 11 1.7500 1.100 -2.547862 -1.809809 0.078571 12 O 12 1.7500 1.100 -3.513378 0.204388 -0.214771 13 H 13 1.4430 1.100 -4.326559 -0.326501 -0.264890 14 H 14 1.4430 1.100 -0.041160 -1.653038 0.332565 15 H 15 1.4430 1.100 1.398355 0.094152 1.533221 16 N 16 1.8300 1.100 2.478614 -0.653530 -0.084497 17 O 17 1.7500 1.100 3.485331 -0.007533 -0.273129 18 O 18 1.7500 1.100 2.341176 -1.850146 -0.211787 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000055 0.000010 -0.000396 Ang= 0.05 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000084 -0.000018 0.000581 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7824675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1119 400. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 523 488. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876711578 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128752 0.000558084 0.000360200 2 6 -0.001537956 -0.000107886 -0.001116309 3 6 0.003552639 -0.000407732 -0.000413912 4 6 -0.001621929 -0.000263516 0.001323654 5 6 -0.000358548 -0.000005132 -0.000028638 6 6 0.000060769 0.000024798 -0.000075202 7 1 0.000045905 -0.000014638 -0.000012782 8 1 0.000038575 -0.000022547 0.000099222 9 1 0.000364448 0.000066719 0.000183818 10 6 -0.001655143 0.001874150 0.000640784 11 8 0.000533519 -0.000716334 -0.000588395 12 8 0.000270720 -0.000521358 -0.000564420 13 1 0.000205370 0.000012463 0.000119125 14 1 0.000300816 0.000013021 0.000309008 15 1 -0.000060967 0.000014791 -0.000014679 16 7 -0.000696337 -0.001365614 -0.000505657 17 8 0.000324347 0.000440868 0.000082920 18 8 0.000362523 0.000419861 0.000201263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552639 RMS 0.000791082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096198 RMS 0.000389698 Search for a local minimum. Step number 5 out of a maximum of 96 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 3 2 4 5 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00230 0.00727 0.01301 0.01660 0.01752 Eigenvalues --- 0.01807 0.01983 0.02127 0.02176 0.02338 Eigenvalues --- 0.02570 0.03512 0.03791 0.06536 0.06832 Eigenvalues --- 0.07992 0.13696 0.15961 0.15987 0.16013 Eigenvalues --- 0.16077 0.19092 0.19675 0.21460 0.22355 Eigenvalues --- 0.23569 0.25000 0.25070 0.25459 0.26975 Eigenvalues --- 0.27821 0.31967 0.33052 0.34320 0.35297 Eigenvalues --- 0.35570 0.35810 0.35869 0.35917 0.40192 Eigenvalues --- 0.43863 0.49100 0.51832 0.52906 0.58901 Eigenvalues --- 0.99427 0.99595 1.02168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.36056360D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45720 -0.45720 Iteration 1 RMS(Cart)= 0.00781600 RMS(Int)= 0.00009168 Iteration 2 RMS(Cart)= 0.00010696 RMS(Int)= 0.00005434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77071 -0.00026 0.00034 -0.00163 -0.00128 2.76942 R2 2.77472 0.00005 -0.00004 0.00031 0.00027 2.77499 R3 2.10929 -0.00000 -0.00001 0.00009 0.00008 2.10937 R4 2.93237 -0.00012 -0.00037 0.00108 0.00070 2.93307 R5 2.57211 0.00142 -0.00127 0.00648 0.00521 2.57732 R6 2.04499 -0.00011 0.00012 -0.00068 -0.00055 2.04444 R7 2.67697 -0.00210 0.00282 -0.01319 -0.01038 2.66659 R8 2.84243 -0.00044 0.00197 -0.00720 -0.00523 2.83720 R9 2.65278 0.00014 0.00012 -0.00020 -0.00008 2.65270 R10 2.04521 0.00041 -0.00088 0.00376 0.00287 2.04808 R11 2.57559 0.00013 -0.00043 0.00149 0.00106 2.57665 R12 2.04222 -0.00002 0.00006 -0.00024 -0.00018 2.04204 R13 2.04374 0.00001 -0.00001 0.00004 0.00003 2.04377 R14 2.27730 -0.00073 0.00023 -0.00138 -0.00115 2.27616 R15 2.51972 0.00027 -0.00007 0.00066 0.00058 2.52031 R16 1.83762 0.00010 -0.00006 0.00036 0.00030 1.83793 R17 2.28834 0.00005 -0.00010 0.00044 0.00034 2.28868 R18 2.28882 -0.00011 -0.00001 0.00002 0.00001 2.28882 A1 2.06077 -0.00038 0.00106 -0.00431 -0.00325 2.05752 A2 1.79525 0.00003 0.00005 -0.00058 -0.00054 1.79472 A3 1.98877 0.00032 -0.00094 0.00428 0.00333 1.99210 A4 1.80245 0.00008 0.00008 -0.00035 -0.00027 1.80217 A5 1.99319 0.00007 -0.00021 0.00082 0.00061 1.99380 A6 1.77109 -0.00012 -0.00003 -0.00000 -0.00004 1.77106 A7 2.08834 -0.00007 -0.00012 0.00034 0.00023 2.08857 A8 2.07414 0.00047 -0.00168 0.00762 0.00594 2.08008 A9 2.11889 -0.00039 0.00177 -0.00783 -0.00606 2.11283 A10 2.08204 0.00037 -0.00123 0.00511 0.00388 2.08592 A11 2.06801 -0.00033 0.00373 -0.01204 -0.00831 2.05969 A12 2.13250 -0.00004 -0.00249 0.00687 0.00438 2.13688 A13 2.14274 -0.00023 0.00128 -0.00512 -0.00385 2.13888 A14 2.06610 0.00015 -0.00108 0.00400 0.00292 2.06902 A15 2.07394 0.00008 -0.00020 0.00113 0.00093 2.07487 A16 2.08808 0.00035 -0.00098 0.00424 0.00326 2.09134 A17 2.09051 -0.00028 0.00107 -0.00445 -0.00338 2.08713 A18 2.10391 -0.00007 -0.00009 0.00019 0.00010 2.10401 A19 2.08527 -0.00003 -0.00013 0.00036 0.00023 2.08550 A20 2.06260 0.00006 0.00001 0.00028 0.00029 2.06289 A21 2.13361 -0.00003 0.00010 -0.00057 -0.00046 2.13314 A22 2.14270 0.00034 -0.00061 0.00363 0.00273 2.14543 A23 1.95807 -0.00107 0.00422 -0.01621 -0.01227 1.94580 A24 2.18234 0.00075 -0.00314 0.01278 0.00936 2.19170 A25 1.90082 0.00040 -0.00028 0.00328 0.00300 1.90381 A26 2.02930 -0.00006 -0.00027 0.00095 0.00066 2.02995 A27 2.03255 -0.00011 -0.00025 0.00064 0.00037 2.03292 A28 2.22058 0.00021 0.00048 -0.00111 -0.00066 2.21992 D1 -0.20873 0.00008 -0.00062 0.00345 0.00283 -0.20590 D2 2.99661 0.00006 -0.00032 0.00145 0.00112 2.99773 D3 1.76124 0.00001 0.00001 0.00059 0.00060 1.76185 D4 -1.31660 -0.00000 0.00030 -0.00141 -0.00111 -1.31771 D5 -2.62045 0.00002 -0.00037 0.00195 0.00158 -2.61887 D6 0.58489 0.00000 -0.00008 -0.00005 -0.00013 0.58476 D7 0.20519 -0.00007 0.00088 -0.00412 -0.00324 0.20195 D8 -2.99768 -0.00008 0.00053 -0.00283 -0.00230 -2.99997 D9 -1.76080 0.00002 0.00026 -0.00111 -0.00085 -1.76165 D10 1.31952 0.00001 -0.00009 0.00018 0.00009 1.31961 D11 2.61514 0.00009 0.00034 -0.00125 -0.00090 2.61424 D12 -0.58773 0.00008 -0.00001 0.00005 0.00004 -0.58769 D13 2.83064 -0.00045 -0.00010 -0.00092 -0.00102 2.82962 D14 -0.34975 0.00031 -0.00127 0.01132 0.01005 -0.33970 D15 0.39009 -0.00031 -0.00042 -0.00008 -0.00051 0.38958 D16 -2.79030 0.00045 -0.00159 0.01216 0.01057 -2.77974 D17 -1.53624 -0.00036 -0.00041 0.00001 -0.00040 -1.53664 D18 1.56656 0.00040 -0.00159 0.01225 0.01067 1.57723 D19 0.11187 0.00001 -0.00038 0.00066 0.00029 0.11216 D20 -3.06720 -0.00004 -0.00043 -0.00098 -0.00140 -3.06860 D21 -3.09514 0.00006 -0.00081 0.00331 0.00249 -3.09266 D22 0.00897 0.00001 -0.00086 0.00167 0.00080 0.00977 D23 -0.00727 -0.00000 0.00096 -0.00342 -0.00246 -0.00973 D24 3.10329 -0.00003 0.00061 -0.00324 -0.00263 3.10066 D25 -3.10994 0.00005 0.00087 -0.00129 -0.00041 -3.11036 D26 0.00062 0.00002 0.00053 -0.00111 -0.00058 0.00004 D27 0.00127 0.00052 0.00618 0.01974 0.02590 0.02717 D28 -3.12842 -0.00042 -0.01033 0.00146 -0.00884 -3.13727 D29 3.10425 0.00048 0.00617 0.01799 0.02414 3.12838 D30 -0.02545 -0.00046 -0.01034 -0.00029 -0.01061 -0.03606 D31 0.00409 0.00000 -0.00069 0.00272 0.00204 0.00613 D32 3.10605 0.00001 -0.00058 0.00225 0.00168 3.10772 D33 -3.10633 0.00003 -0.00033 0.00249 0.00217 -3.10417 D34 -0.00438 0.00004 -0.00022 0.00203 0.00181 -0.00257 D35 -0.10542 0.00001 -0.00016 0.00076 0.00061 -0.10482 D36 3.10004 0.00001 0.00022 -0.00062 -0.00040 3.09963 D37 3.07612 0.00001 -0.00029 0.00134 0.00105 3.07717 D38 -0.00161 0.00001 0.00008 -0.00005 0.00004 -0.00157 D39 3.13556 0.00049 0.00925 0.00752 0.01680 -3.13083 D40 0.00618 -0.00047 -0.00780 -0.01117 -0.01900 -0.01282 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.028226 0.001800 NO RMS Displacement 0.007865 0.001200 NO Predicted change in Energy=-6.819145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011450 0.001367 0.011955 2 6 0 0.044573 0.008038 1.477081 3 6 0 1.244613 0.008230 2.125172 4 6 0 2.436448 0.139476 1.381191 5 6 0 2.444332 0.260379 -0.017320 6 6 0 1.266727 0.260507 -0.704633 7 1 0 1.225336 0.389459 -1.777634 8 1 0 3.383242 0.389982 -0.536312 9 1 0 3.378870 0.176448 1.915130 10 6 0 1.236641 -0.081519 3.623848 11 8 0 0.223933 -0.180363 4.268403 12 8 0 2.474201 -0.065705 4.120759 13 1 0 2.428627 -0.135140 5.089796 14 1 0 -0.886154 -0.045826 2.025976 15 1 0 -0.203255 -1.067806 -0.226253 16 7 0 -1.228184 0.708576 -0.598147 17 8 0 -1.145650 1.025336 -1.764192 18 8 0 -2.181051 0.855891 0.134882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465515 0.000000 3 C 2.446717 1.363861 0.000000 4 C 2.788279 2.397402 1.411100 0.000000 5 C 2.446806 2.838266 2.468436 1.403750 0.000000 6 C 1.468460 2.513420 2.841114 2.394485 1.363507 7 H 2.196990 3.483225 3.921429 3.392265 2.145068 8 H 3.438111 3.917441 3.435544 2.153135 1.080603 9 H 3.871982 3.367162 2.151155 1.083797 2.148202 10 C 3.814936 2.457164 1.501382 2.553015 3.851430 11 O 4.265621 2.803416 2.381343 3.651508 4.846839 12 O 4.790815 3.591318 2.345148 2.747500 4.151015 13 H 5.625464 4.330810 3.195534 3.718766 5.122433 14 H 2.205493 1.081869 2.133760 3.389656 3.919305 15 H 1.116232 2.029829 2.963676 3.318048 2.969418 16 N 1.552115 2.533227 3.744553 4.203710 3.745078 17 O 2.354164 3.599636 4.677073 4.848671 4.065057 18 O 2.356349 2.733817 4.051537 4.836097 4.666043 6 7 8 9 10 6 C 0.000000 7 H 1.081514 0.000000 8 H 2.127142 2.489466 0.000000 9 H 3.366210 4.280139 2.460728 0.000000 10 C 4.342078 5.421989 4.705012 2.752346 0.000000 11 O 5.100282 6.154841 5.778565 3.952067 1.204491 12 O 4.984859 6.046311 4.766793 2.396218 1.333688 13 H 5.923002 6.991760 5.730631 3.328446 1.890161 14 H 3.490697 4.372106 4.998299 4.272250 2.657203 15 H 2.038164 2.563450 3.883845 4.354918 4.227215 16 N 2.537063 2.740946 4.622832 5.274909 4.952258 17 O 2.743573 2.454811 4.735212 5.893157 5.994282 18 O 3.598117 3.934304 5.623960 5.877384 4.973152 11 12 13 14 15 11 O 0.000000 12 O 2.258019 0.000000 13 H 2.353169 0.972590 0.000000 14 H 2.505768 3.959861 4.514725 0.000000 15 H 4.601302 5.202835 6.004752 2.565800 0.000000 16 N 5.155790 6.047747 6.814456 2.751751 2.084303 17 O 6.302513 6.994737 7.816605 3.947163 2.763080 18 O 4.893237 6.197413 6.839769 2.462943 2.782572 16 17 18 16 N 0.000000 17 O 1.211118 0.000000 18 O 1.211193 2.169619 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241441 0.132325 0.429501 2 6 0 -0.029988 -0.573779 0.248891 3 6 0 -1.177188 0.139194 0.059895 4 6 0 -1.107467 1.539974 -0.095528 5 6 0 0.105540 2.245163 -0.052686 6 6 0 1.275353 1.571254 0.138452 7 1 0 2.234777 2.070430 0.140017 8 1 0 0.106818 3.314419 -0.208866 9 1 0 -2.024350 2.086505 -0.283268 10 6 0 -2.471409 -0.617022 -0.025422 11 8 0 -2.539396 -1.813781 0.092663 12 8 0 -3.505182 0.203836 -0.215769 13 1 0 -4.323782 -0.319822 -0.255847 14 1 0 -0.049714 -1.652721 0.325929 15 1 0 1.393076 0.091058 1.534615 16 7 0 2.480417 -0.650477 -0.081595 17 8 0 3.486345 -0.001858 -0.266551 18 8 0 2.343554 -1.845595 -0.222847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8537257 0.5947191 0.4575550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.2497337265 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.241441 0.132325 0.429501 2 C 2 1.9255 1.100 -0.029988 -0.573779 0.248891 3 C 3 1.9255 1.100 -1.177188 0.139194 0.059895 4 C 4 1.9255 1.100 -1.107467 1.539974 -0.095528 5 C 5 1.9255 1.100 0.105540 2.245163 -0.052686 6 C 6 1.9255 1.100 1.275353 1.571254 0.138452 7 H 7 1.4430 1.100 2.234777 2.070430 0.140017 8 H 8 1.4430 1.100 0.106818 3.314419 -0.208866 9 H 9 1.4430 1.100 -2.024350 2.086505 -0.283268 10 C 10 1.9255 1.100 -2.471409 -0.617022 -0.025422 11 O 11 1.7500 1.100 -2.539396 -1.813781 0.092663 12 O 12 1.7500 1.100 -3.505182 0.203836 -0.215769 13 H 13 1.4430 1.100 -4.323782 -0.319822 -0.255847 14 H 14 1.4430 1.100 -0.049714 -1.652721 0.325929 15 H 15 1.4430 1.100 1.393076 0.091058 1.534615 16 N 16 1.8300 1.100 2.480417 -0.650477 -0.081595 17 O 17 1.7500 1.100 3.486345 -0.001858 -0.266551 18 O 18 1.7500 1.100 2.343554 -1.845595 -0.222847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 0.000071 -0.000793 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7882923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1125 402. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 6.96D-14 for 526 492. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876691748 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061654 0.000102952 0.000175511 2 6 0.000309455 0.000258827 -0.000595741 3 6 -0.002869412 0.000758799 -0.000487702 4 6 0.001053252 0.000089995 -0.000163564 5 6 -0.000121992 -0.000024962 -0.000897983 6 6 0.000603312 0.000080639 0.000120716 7 1 0.000063101 -0.000020924 0.000016529 8 1 -0.000028078 0.000007742 -0.000214684 9 1 -0.000612748 0.000043814 -0.000412452 10 6 0.000705416 -0.002887924 -0.000592535 11 8 0.000910959 0.001117950 0.000623607 12 8 -0.000584750 0.000731612 0.002103914 13 1 0.000247351 0.000058498 0.000047453 14 1 -0.000109549 -0.000008259 -0.000017955 15 1 0.000000401 -0.000102082 0.000003682 16 7 -0.000333200 0.000298479 -0.000119830 17 8 0.000367753 -0.000275760 0.000245619 18 8 0.000337073 -0.000229396 0.000165414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887924 RMS 0.000748958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380263 RMS 0.000566825 Search for a local minimum. Step number 6 out of a maximum of 96 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 3 2 4 5 6 DE= 1.98D-05 DEPred=-6.82D-05 R=-2.91D-01 Trust test=-2.91D-01 RLast= 5.62D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 Eigenvalues --- 0.00229 0.00724 0.01303 0.01659 0.01751 Eigenvalues --- 0.01805 0.01979 0.02129 0.02178 0.02339 Eigenvalues --- 0.02575 0.03508 0.06545 0.06706 0.06841 Eigenvalues --- 0.07989 0.13207 0.15962 0.15988 0.16006 Eigenvalues --- 0.16086 0.19465 0.20335 0.21428 0.22353 Eigenvalues --- 0.23532 0.25001 0.25059 0.25459 0.27434 Eigenvalues --- 0.28496 0.31967 0.34202 0.35066 0.35281 Eigenvalues --- 0.35810 0.35867 0.35912 0.37374 0.41233 Eigenvalues --- 0.43993 0.49263 0.52206 0.52915 0.59112 Eigenvalues --- 0.99425 0.99651 1.02076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.14134873D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46999 0.27679 0.25322 Iteration 1 RMS(Cart)= 0.00453428 RMS(Int)= 0.00004172 Iteration 2 RMS(Cart)= 0.00003285 RMS(Int)= 0.00003512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76942 -0.00012 0.00049 -0.00034 0.00015 2.76957 R2 2.77499 0.00015 -0.00012 0.00016 0.00005 2.77503 R3 2.10937 0.00009 -0.00003 0.00013 0.00010 2.10947 R4 2.93307 -0.00049 -0.00017 -0.00090 -0.00107 2.93201 R5 2.57732 -0.00026 -0.00206 0.00064 -0.00142 2.57591 R6 2.04444 0.00009 0.00023 -0.00001 0.00021 2.04465 R7 2.66659 0.00148 0.00394 0.00019 0.00413 2.67073 R8 2.83720 0.00222 0.00168 0.00294 0.00462 2.84182 R9 2.65270 0.00060 -0.00002 0.00070 0.00068 2.65338 R10 2.04808 -0.00074 -0.00103 -0.00063 -0.00166 2.04642 R11 2.57665 -0.00088 -0.00033 -0.00075 -0.00108 2.57558 R12 2.04204 0.00008 0.00006 0.00009 0.00015 2.04219 R13 2.04377 -0.00002 -0.00001 -0.00002 -0.00003 2.04374 R14 2.27616 -0.00053 0.00048 -0.00045 0.00003 2.27619 R15 2.52031 0.00051 -0.00027 0.00055 0.00028 2.52058 R16 1.83793 0.00003 -0.00013 0.00009 -0.00003 1.83789 R17 2.28868 -0.00029 -0.00012 -0.00009 -0.00021 2.28847 R18 2.28882 -0.00018 0.00000 -0.00009 -0.00009 2.28874 A1 2.05752 0.00057 0.00114 0.00077 0.00190 2.05942 A2 1.79472 -0.00007 0.00026 -0.00034 -0.00008 1.79464 A3 1.99210 -0.00039 -0.00124 -0.00028 -0.00152 1.99058 A4 1.80217 -0.00008 0.00010 -0.00008 0.00003 1.80220 A5 1.99380 -0.00016 -0.00021 -0.00014 -0.00035 1.99345 A6 1.77106 0.00011 0.00004 -0.00010 -0.00006 1.77100 A7 2.08857 0.00007 -0.00006 -0.00006 -0.00012 2.08845 A8 2.08008 -0.00010 -0.00222 0.00041 -0.00181 2.07827 A9 2.11283 0.00003 0.00223 -0.00039 0.00184 2.11467 A10 2.08592 -0.00080 -0.00137 -0.00100 -0.00237 2.08355 A11 2.05969 0.00099 0.00234 0.00264 0.00499 2.06468 A12 2.13688 -0.00019 -0.00094 -0.00164 -0.00258 2.13430 A13 2.13888 0.00049 0.00133 0.00090 0.00223 2.14112 A14 2.06902 -0.00017 -0.00095 -0.00040 -0.00135 2.06767 A15 2.07487 -0.00031 -0.00038 -0.00051 -0.00089 2.07398 A16 2.09134 -0.00030 -0.00119 -0.00028 -0.00147 2.08987 A17 2.08713 0.00036 0.00120 0.00061 0.00181 2.08894 A18 2.10401 -0.00006 -0.00001 -0.00032 -0.00033 2.10368 A19 2.08550 -0.00004 -0.00005 -0.00037 -0.00042 2.08508 A20 2.06289 0.00008 -0.00016 0.00043 0.00028 2.06317 A21 2.13314 -0.00004 0.00019 -0.00009 0.00010 2.13325 A22 2.14543 -0.00005 -0.00111 0.00018 -0.00074 2.14469 A23 1.94580 0.00238 0.00416 0.00336 0.00772 1.95352 A24 2.19170 -0.00230 -0.00322 -0.00369 -0.00673 2.18497 A25 1.90381 0.00048 -0.00143 0.00231 0.00087 1.90469 A26 2.02995 -0.00034 -0.00020 -0.00061 -0.00080 2.02915 A27 2.03292 -0.00028 -0.00006 -0.00063 -0.00068 2.03224 A28 2.21992 0.00063 0.00008 0.00136 0.00145 2.22137 D1 -0.20590 -0.00012 -0.00116 -0.00041 -0.00157 -0.20747 D2 2.99773 -0.00006 -0.00041 0.00037 -0.00005 2.99768 D3 1.76185 0.00000 -0.00033 -0.00037 -0.00070 1.76115 D4 -1.31771 0.00006 0.00042 0.00041 0.00083 -1.31689 D5 -2.61887 -0.00006 -0.00063 -0.00078 -0.00141 -2.62028 D6 0.58476 -0.00000 0.00011 -0.00000 0.00011 0.58487 D7 0.20195 0.00010 0.00123 0.00018 0.00140 0.20336 D8 -2.99997 0.00009 0.00093 -0.00023 0.00070 -2.99928 D9 -1.76165 -0.00004 0.00030 0.00028 0.00058 -1.76107 D10 1.31961 -0.00004 0.00000 -0.00013 -0.00013 1.31948 D11 2.61424 -0.00005 0.00029 0.00049 0.00078 2.61502 D12 -0.58769 -0.00006 -0.00001 0.00008 0.00007 -0.58762 D13 2.82962 0.00017 0.00059 -0.00003 0.00056 2.83018 D14 -0.33970 0.00012 -0.00463 0.00401 -0.00061 -0.34031 D15 0.38958 -0.00010 0.00050 -0.00078 -0.00028 0.38930 D16 -2.77974 -0.00014 -0.00472 0.00327 -0.00145 -2.78119 D17 -1.53664 0.00000 0.00044 -0.00058 -0.00014 -1.53678 D18 1.57723 -0.00005 -0.00478 0.00346 -0.00131 1.57591 D19 0.11216 0.00003 0.00006 0.00047 0.00053 0.11269 D20 -3.06860 0.00009 0.00098 0.00052 0.00150 -3.06710 D21 -3.09266 -0.00003 -0.00087 -0.00029 -0.00116 -3.09382 D22 0.00977 0.00002 0.00005 -0.00024 -0.00019 0.00958 D23 -0.00973 -0.00004 0.00078 -0.00048 0.00030 -0.00944 D24 3.10066 -0.00001 0.00105 -0.00085 0.00020 3.10086 D25 -3.11036 -0.00012 -0.00026 -0.00063 -0.00089 -3.11125 D26 0.00004 -0.00009 0.00001 -0.00100 -0.00099 -0.00095 D27 0.02717 -0.00071 -0.01715 0.00475 -0.01240 0.01477 D28 -3.13727 0.00069 0.01041 -0.00207 0.00834 -3.12893 D29 3.12838 -0.00067 -0.01621 0.00482 -0.01139 3.11699 D30 -0.03606 0.00073 0.01135 -0.00200 0.00935 -0.02671 D31 0.00613 0.00003 -0.00070 0.00028 -0.00042 0.00572 D32 3.10772 0.00002 -0.00057 0.00025 -0.00032 3.10740 D33 -3.10417 0.00000 -0.00097 0.00066 -0.00031 -3.10447 D34 -0.00257 -0.00001 -0.00083 0.00062 -0.00022 -0.00279 D35 -0.10482 -0.00000 -0.00023 -0.00005 -0.00029 -0.10511 D36 3.09963 0.00000 0.00009 0.00035 0.00045 3.10008 D37 3.07717 -0.00000 -0.00040 -0.00003 -0.00043 3.07674 D38 -0.00157 0.00000 -0.00007 0.00037 0.00030 -0.00126 D39 -3.13083 -0.00077 -0.01403 0.00364 -0.01037 -3.14120 D40 -0.01282 0.00071 0.01439 -0.00334 0.01104 -0.00177 Item Value Threshold Converged? Maximum Force 0.002380 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.015033 0.001800 NO RMS Displacement 0.004514 0.001200 NO Predicted change in Energy=-5.708473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012147 0.001778 0.010574 2 6 0 0.043439 0.006661 1.475826 3 6 0 1.242083 0.004864 2.124921 4 6 0 2.434926 0.136828 1.378536 5 6 0 2.444282 0.260438 -0.020091 6 6 0 1.266859 0.262235 -0.706580 7 1 0 1.224944 0.392765 -1.779354 8 1 0 3.382904 0.390581 -0.539634 9 1 0 3.376553 0.172128 1.912203 10 6 0 1.239858 -0.088571 3.625839 11 8 0 0.228468 -0.176424 4.274077 12 8 0 2.475215 -0.064355 4.128257 13 1 0 2.426372 -0.127185 5.097567 14 1 0 -0.889029 -0.048425 2.021859 15 1 0 -0.202605 -1.067106 -0.229126 16 7 0 -1.227348 0.709471 -0.597812 17 8 0 -1.144354 1.027651 -1.763321 18 8 0 -2.180011 0.853993 0.135961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465594 0.000000 3 C 2.446061 1.363112 0.000000 4 C 2.785573 2.397002 1.413287 0.000000 5 C 2.446043 2.840108 2.472181 1.404110 0.000000 6 C 1.468485 2.514949 2.843282 2.393286 1.362937 7 H 2.197177 3.484426 3.923535 3.391435 2.144599 8 H 3.437426 3.919374 3.439731 2.154630 1.080682 9 H 3.868390 3.365628 2.151555 1.082917 2.147252 10 C 3.819108 2.462325 1.503825 2.555262 3.855548 11 O 4.272705 2.810332 2.383097 3.653867 4.851861 12 O 4.798583 3.599162 2.353457 2.757366 4.161158 13 H 5.632283 4.337429 3.202593 3.728400 5.132348 14 H 2.204520 1.081982 2.134268 3.390702 3.921214 15 H 1.116283 2.029870 2.962732 3.315208 2.968515 16 N 1.551551 2.531564 3.742704 4.200729 3.743830 17 O 2.353001 3.597964 4.675425 4.845212 4.062730 18 O 2.355324 2.730740 4.048174 4.832801 4.664842 6 7 8 9 10 6 C 0.000000 7 H 1.081499 0.000000 8 H 2.126497 2.488715 0.000000 9 H 3.364069 4.278517 2.461559 0.000000 10 C 4.346683 5.426604 4.708864 2.751360 0.000000 11 O 5.106625 6.161247 5.783059 3.950997 1.204508 12 O 4.994241 6.055742 4.777036 2.404002 1.333836 13 H 5.931631 7.000416 5.741173 3.337510 1.890843 14 H 3.491238 4.371814 5.000339 4.272688 2.665807 15 H 2.038242 2.563655 3.882929 4.351019 4.230720 16 N 2.536320 2.740453 4.621634 5.271131 4.956129 17 O 2.741625 2.452939 4.732793 5.888973 5.997789 18 O 3.597356 3.933813 5.622918 5.873278 4.976262 11 12 13 14 15 11 O 0.000000 12 O 2.254262 0.000000 13 H 2.347625 0.972571 0.000000 14 H 2.517472 3.969296 4.523059 0.000000 15 H 4.610637 5.211815 6.014036 2.564337 0.000000 16 N 5.161348 6.053389 6.818138 2.748007 2.083807 17 O 6.307504 7.000318 7.820199 3.943440 2.762001 18 O 4.897605 6.201042 6.840980 2.457154 2.781015 16 17 18 16 N 0.000000 17 O 1.211007 0.000000 18 O 1.211147 2.170257 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243484 0.132150 0.429119 2 6 0 -0.028243 -0.574133 0.250684 3 6 0 -1.175074 0.138452 0.063397 4 6 0 -1.102033 1.541151 -0.093066 5 6 0 0.111577 2.246199 -0.053276 6 6 0 1.280048 1.570691 0.136357 7 1 0 2.240354 2.068136 0.136210 8 1 0 0.114807 3.315408 -0.210292 9 1 0 -2.017896 2.088178 -0.279256 10 6 0 -2.475478 -0.612335 -0.018814 11 8 0 -2.547050 -1.809934 0.088292 12 8 0 -3.510680 0.204804 -0.218212 13 1 0 -4.327541 -0.321031 -0.264357 14 1 0 -0.046106 -1.653069 0.329826 15 1 0 1.396408 0.091809 1.534141 16 7 0 2.480076 -0.653047 -0.082368 17 8 0 3.486291 -0.005581 -0.269065 18 8 0 2.340659 -1.848184 -0.220528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8536506 0.5938075 0.4570195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0321212774 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243484 0.132150 0.429119 2 C 2 1.9255 1.100 -0.028243 -0.574133 0.250684 3 C 3 1.9255 1.100 -1.175074 0.138452 0.063397 4 C 4 1.9255 1.100 -1.102033 1.541151 -0.093066 5 C 5 1.9255 1.100 0.111577 2.246199 -0.053276 6 C 6 1.9255 1.100 1.280048 1.570691 0.136357 7 H 7 1.4430 1.100 2.240354 2.068136 0.136210 8 H 8 1.4430 1.100 0.114807 3.315408 -0.210292 9 H 9 1.4430 1.100 -2.017896 2.088178 -0.279256 10 C 10 1.9255 1.100 -2.475478 -0.612335 -0.018814 11 O 11 1.7500 1.100 -2.547050 -1.809934 0.088292 12 O 12 1.7500 1.100 -3.510680 0.204804 -0.218212 13 H 13 1.4430 1.100 -4.327541 -0.321031 -0.264357 14 H 14 1.4430 1.100 -0.046106 -1.653069 0.329826 15 H 15 1.4430 1.100 1.396408 0.091809 1.534141 16 N 16 1.8300 1.100 2.480076 -0.653047 -0.082368 17 O 17 1.7500 1.100 3.486291 -0.005581 -0.269065 18 O 18 1.7500 1.100 2.340659 -1.848184 -0.220528 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000082 -0.000050 0.000659 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1399 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-14 for 525 490. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876748153 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038753 0.000138843 0.000119869 2 6 -0.000104510 -0.000020292 -0.000224312 3 6 0.000010672 -0.000008154 -0.000089872 4 6 -0.000040258 -0.000019726 0.000254924 5 6 -0.000062809 -0.000006030 -0.000239504 6 6 0.000181070 -0.000007759 0.000026281 7 1 0.000010247 -0.000016303 0.000012675 8 1 0.000008395 -0.000004271 -0.000006757 9 1 -0.000046601 0.000028335 -0.000055353 10 6 -0.000153661 -0.000016544 0.000255432 11 8 0.000142469 0.000012595 -0.000121930 12 8 0.000091966 0.000027413 0.000060604 13 1 -0.000062502 0.000017434 -0.000089134 14 1 0.000008134 0.000011486 0.000059086 15 1 0.000010708 -0.000051913 0.000019319 16 7 -0.000076496 -0.000041982 -0.000025786 17 8 0.000023965 -0.000044535 0.000120003 18 8 0.000097962 0.000001405 -0.000075546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255432 RMS 0.000093348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190498 RMS 0.000049414 Search for a local minimum. Step number 7 out of a maximum of 96 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 3 2 4 5 6 7 DE= -5.64D-05 DEPred=-5.71D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.4090D-02 9.0470D-02 Trust test= 9.88D-01 RLast= 3.02D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 1 0 Eigenvalues --- 0.00229 0.00722 0.01302 0.01660 0.01751 Eigenvalues --- 0.01806 0.01975 0.02128 0.02176 0.02338 Eigenvalues --- 0.02575 0.03499 0.06508 0.06772 0.06906 Eigenvalues --- 0.07955 0.14098 0.15960 0.15984 0.16010 Eigenvalues --- 0.16207 0.19491 0.20966 0.21527 0.22890 Eigenvalues --- 0.23581 0.24990 0.25102 0.25406 0.27515 Eigenvalues --- 0.28896 0.31959 0.34201 0.34835 0.35345 Eigenvalues --- 0.35810 0.35869 0.35913 0.37187 0.41012 Eigenvalues --- 0.43801 0.48376 0.51986 0.53013 0.59065 Eigenvalues --- 0.99385 0.99509 1.01461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.91375767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27274 -0.09335 -0.19484 0.01545 Iteration 1 RMS(Cart)= 0.00100099 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76957 -0.00012 -0.00020 -0.00024 -0.00044 2.76913 R2 2.77503 0.00009 0.00006 0.00022 0.00028 2.77532 R3 2.10947 0.00004 0.00004 0.00011 0.00015 2.10962 R4 2.93201 -0.00007 -0.00015 -0.00014 -0.00029 2.93171 R5 2.57591 0.00004 0.00059 -0.00046 0.00014 2.57604 R6 2.04465 0.00002 -0.00005 0.00012 0.00008 2.04472 R7 2.67073 -0.00005 -0.00083 0.00066 -0.00017 2.67055 R8 2.84182 0.00010 0.00025 0.00010 0.00035 2.84217 R9 2.65338 0.00015 0.00017 0.00027 0.00043 2.65382 R10 2.04642 -0.00007 0.00009 -0.00032 -0.00022 2.04619 R11 2.57558 -0.00015 -0.00009 -0.00026 -0.00035 2.57522 R12 2.04219 0.00001 0.00001 0.00003 0.00003 2.04222 R13 2.04374 -0.00001 -0.00000 -0.00005 -0.00005 2.04369 R14 2.27619 -0.00019 -0.00020 -0.00003 -0.00024 2.27595 R15 2.52058 0.00003 0.00018 -0.00012 0.00007 2.52065 R16 1.83789 -0.00009 0.00005 -0.00026 -0.00021 1.83768 R17 2.28847 -0.00013 0.00001 -0.00016 -0.00016 2.28831 R18 2.28874 -0.00011 -0.00002 -0.00012 -0.00014 2.28860 A1 2.05942 0.00005 -0.00010 0.00041 0.00031 2.05973 A2 1.79464 -0.00003 -0.00012 -0.00044 -0.00056 1.79408 A3 1.99058 -0.00002 0.00021 -0.00011 0.00010 1.99068 A4 1.80220 -0.00001 -0.00004 -0.00018 -0.00022 1.80197 A5 1.99345 -0.00001 0.00002 0.00010 0.00013 1.99358 A6 1.77100 0.00001 -0.00002 0.00006 0.00004 1.77104 A7 2.08845 -0.00003 0.00001 -0.00020 -0.00018 2.08827 A8 2.07827 0.00007 0.00063 -0.00003 0.00060 2.07887 A9 2.11467 -0.00005 -0.00065 0.00023 -0.00042 2.11425 A10 2.08355 -0.00000 0.00009 -0.00007 0.00002 2.08357 A11 2.06468 0.00005 -0.00026 0.00039 0.00013 2.06481 A12 2.13430 -0.00004 0.00017 -0.00032 -0.00015 2.13415 A13 2.14112 0.00002 -0.00013 0.00027 0.00014 2.14126 A14 2.06767 0.00002 0.00019 0.00002 0.00021 2.06788 A15 2.07398 -0.00004 -0.00007 -0.00028 -0.00035 2.07363 A16 2.08987 -0.00004 0.00022 -0.00043 -0.00022 2.08965 A17 2.08894 0.00003 -0.00015 0.00030 0.00015 2.08909 A18 2.10368 0.00001 -0.00007 0.00013 0.00006 2.10373 A19 2.08508 0.00001 -0.00007 0.00008 0.00001 2.08509 A20 2.06317 -0.00000 0.00013 -0.00010 0.00003 2.06320 A21 2.13325 -0.00001 -0.00006 0.00003 -0.00003 2.13321 A22 2.14469 -0.00003 0.00031 -0.00041 -0.00011 2.14458 A23 1.95352 0.00000 -0.00024 0.00019 -0.00005 1.95346 A24 2.18497 0.00002 -0.00005 0.00022 0.00016 2.18514 A25 1.90469 -0.00011 0.00079 -0.00162 -0.00083 1.90385 A26 2.02915 -0.00004 -0.00009 -0.00008 -0.00018 2.02897 A27 2.03224 0.00003 -0.00011 0.00026 0.00014 2.03239 A28 2.22137 0.00002 0.00026 -0.00021 0.00005 2.22142 D1 -0.20747 0.00001 0.00010 0.00023 0.00033 -0.20714 D2 2.99768 0.00001 0.00020 0.00016 0.00036 2.99804 D3 1.76115 -0.00000 -0.00008 -0.00010 -0.00018 1.76097 D4 -1.31689 -0.00000 0.00002 -0.00017 -0.00015 -1.31704 D5 -2.62028 -0.00000 -0.00009 -0.00031 -0.00040 -2.62068 D6 0.58487 -0.00001 0.00001 -0.00038 -0.00037 0.58450 D7 0.20336 -0.00001 -0.00023 -0.00036 -0.00059 0.20277 D8 -2.99928 -0.00001 -0.00024 -0.00024 -0.00048 -2.99976 D9 -1.76107 0.00001 -0.00000 0.00012 0.00011 -1.76096 D10 1.31948 0.00001 -0.00002 0.00023 0.00022 1.31970 D11 2.61502 0.00000 0.00004 0.00010 0.00014 2.61516 D12 -0.58762 0.00000 0.00003 0.00022 0.00024 -0.58738 D13 2.83018 0.00001 -0.00003 0.00184 0.00181 2.83199 D14 -0.34031 0.00004 0.00168 0.00060 0.00228 -0.33803 D15 0.38930 -0.00003 -0.00015 0.00119 0.00103 0.39033 D16 -2.78119 0.00000 0.00155 -0.00005 0.00150 -2.77969 D17 -1.53678 -0.00002 -0.00010 0.00132 0.00122 -1.53556 D18 1.57591 0.00001 0.00161 0.00008 0.00169 1.57760 D19 0.11269 0.00001 0.00021 0.00020 0.00041 0.11310 D20 -3.06710 0.00000 0.00017 0.00024 0.00041 -3.06669 D21 -3.09382 0.00001 0.00016 0.00026 0.00042 -3.09340 D22 0.00958 0.00001 0.00012 0.00030 0.00042 0.01000 D23 -0.00944 -0.00002 -0.00039 -0.00057 -0.00096 -0.01040 D24 3.10086 -0.00001 -0.00044 -0.00036 -0.00080 3.10006 D25 -3.11125 -0.00002 -0.00035 -0.00062 -0.00097 -3.11222 D26 -0.00095 -0.00001 -0.00039 -0.00042 -0.00081 -0.00176 D27 0.01477 0.00001 0.00105 0.00102 0.00208 0.01685 D28 -3.12893 0.00001 0.00104 0.00090 0.00194 -3.12699 D29 3.11699 0.00001 0.00101 0.00107 0.00208 3.11907 D30 -0.02671 0.00001 0.00100 0.00094 0.00194 -0.02476 D31 0.00572 0.00001 0.00028 0.00041 0.00069 0.00640 D32 3.10740 0.00001 0.00023 0.00026 0.00049 3.10789 D33 -3.10447 0.00001 0.00032 0.00020 0.00051 -3.10396 D34 -0.00279 0.00001 0.00027 0.00005 0.00032 -0.00247 D35 -0.10511 0.00001 0.00004 0.00010 0.00014 -0.10497 D36 3.10008 0.00001 0.00004 -0.00001 0.00003 3.10011 D37 3.07674 0.00001 0.00008 0.00025 0.00033 3.07707 D38 -0.00126 0.00001 0.00009 0.00013 0.00022 -0.00104 D39 -3.14120 0.00001 -0.00013 0.00037 0.00024 -3.14096 D40 -0.00177 0.00000 -0.00013 0.00024 0.00010 -0.00167 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006029 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-3.813731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012140 0.002226 0.010740 2 6 0 0.043193 0.006919 1.475762 3 6 0 1.241913 0.004803 2.124866 4 6 0 2.434681 0.137115 1.378595 5 6 0 2.444308 0.260304 -0.020297 6 6 0 1.267018 0.262081 -0.706645 7 1 0 1.225121 0.392242 -1.779439 8 1 0 3.382964 0.390289 -0.539855 9 1 0 3.376260 0.172926 1.912074 10 6 0 1.239912 -0.089366 3.625924 11 8 0 0.228752 -0.179615 4.273958 12 8 0 2.475292 -0.062988 4.128269 13 1 0 2.425855 -0.126626 5.097384 14 1 0 -0.889080 -0.048057 2.022220 15 1 0 -0.202626 -1.066835 -0.228535 16 7 0 -1.227223 0.709646 -0.597835 17 8 0 -1.144549 1.026085 -1.763753 18 8 0 -2.179231 0.856177 0.136267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465359 0.000000 3 C 2.445788 1.363184 0.000000 4 C 2.785306 2.397000 1.413195 0.000000 5 C 2.446019 2.840379 2.472399 1.404339 0.000000 6 C 1.468634 2.515106 2.843286 2.393174 1.362750 7 H 2.197311 3.484503 3.923517 3.391357 2.144389 8 H 3.437470 3.919662 3.439975 2.154945 1.080699 9 H 3.868012 3.365600 2.151507 1.082799 2.147144 10 C 3.819080 2.462642 1.504011 2.555241 3.855875 11 O 4.272589 2.810538 2.383087 3.653706 4.852097 12 O 4.798481 3.599415 2.353603 2.757245 4.161260 13 H 5.631747 4.337172 3.202321 3.728140 5.132321 14 H 2.204718 1.082022 2.134118 3.390565 3.921535 15 H 1.116364 2.029287 2.962026 3.314778 2.968320 16 N 1.551395 2.531321 3.742530 4.200430 3.743741 17 O 2.352667 3.597762 4.675423 4.845153 4.062752 18 O 2.355228 2.730321 4.047665 4.832041 4.664407 6 7 8 9 10 6 C 0.000000 7 H 1.081473 0.000000 8 H 2.126377 2.488545 0.000000 9 H 3.363709 4.278174 2.461554 0.000000 10 C 4.346885 5.426796 4.709188 2.751374 0.000000 11 O 5.106809 6.161443 5.783306 3.950897 1.204382 12 O 4.994196 6.055673 4.777103 2.403938 1.333870 13 H 5.931336 7.000120 5.741230 3.337544 1.890250 14 H 3.491654 4.372221 5.000673 4.272480 2.665742 15 H 2.038250 2.563722 3.882858 4.350591 4.230038 16 N 2.536414 2.740607 4.621598 5.270651 4.956341 17 O 2.741685 2.453026 4.732920 5.888744 5.998209 18 O 3.597233 3.933800 5.622473 5.872292 4.976173 11 12 13 14 15 11 O 0.000000 12 O 2.254278 0.000000 13 H 2.346934 0.972460 0.000000 14 H 2.517375 3.969214 4.522345 0.000000 15 H 4.609305 5.211592 6.013179 2.564182 0.000000 16 N 5.161880 6.053234 6.817613 2.748298 2.083763 17 O 6.308219 7.000376 7.819958 3.943684 2.761238 18 O 4.898135 6.200446 6.839986 2.457427 2.781731 16 17 18 16 N 0.000000 17 O 1.210924 0.000000 18 O 1.211073 2.170142 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243410 0.131826 0.428687 2 6 0 -0.028079 -0.574413 0.250304 3 6 0 -1.174923 0.138365 0.063307 4 6 0 -1.101755 1.540944 -0.093346 5 6 0 0.111945 2.246257 -0.052955 6 6 0 1.280151 1.570671 0.136692 7 1 0 2.240455 2.068065 0.137046 8 1 0 0.115255 3.315524 -0.209698 9 1 0 -2.017293 2.088112 -0.280031 10 6 0 -2.475726 -0.612158 -0.018408 11 8 0 -2.547706 -1.809405 0.090931 12 8 0 -3.510467 0.205099 -0.219934 13 1 0 -4.327032 -0.321056 -0.265328 14 1 0 -0.046488 -1.653401 0.329148 15 1 0 1.395852 0.091131 1.533845 16 7 0 2.480031 -0.653208 -0.082505 17 8 0 3.486570 -0.005840 -0.267246 18 8 0 2.340214 -1.847963 -0.222893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8538411 0.5937822 0.4570284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0442726139 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243410 0.131826 0.428687 2 C 2 1.9255 1.100 -0.028079 -0.574413 0.250304 3 C 3 1.9255 1.100 -1.174923 0.138365 0.063307 4 C 4 1.9255 1.100 -1.101755 1.540944 -0.093346 5 C 5 1.9255 1.100 0.111945 2.246257 -0.052955 6 C 6 1.9255 1.100 1.280151 1.570671 0.136692 7 H 7 1.4430 1.100 2.240455 2.068065 0.137046 8 H 8 1.4430 1.100 0.115255 3.315524 -0.209698 9 H 9 1.4430 1.100 -2.017293 2.088112 -0.280031 10 C 10 1.9255 1.100 -2.475726 -0.612158 -0.018408 11 O 11 1.7500 1.100 -2.547706 -1.809405 0.090931 12 O 12 1.7500 1.100 -3.510467 0.205099 -0.219934 13 H 13 1.4430 1.100 -4.327032 -0.321056 -0.265328 14 H 14 1.4430 1.100 -0.046488 -1.653401 0.329148 15 H 15 1.4430 1.100 1.395852 0.091131 1.533845 16 N 16 1.8300 1.100 2.480031 -0.653208 -0.082505 17 O 17 1.7500 1.100 3.486570 -0.005840 -0.267246 18 O 18 1.7500 1.100 2.340214 -1.847963 -0.222893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000015 0.000005 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 482 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-14 for 504 490. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876748683 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040630 0.000030323 0.000008597 2 6 -0.000001858 0.000002395 -0.000045300 3 6 0.000017511 0.000001192 -0.000021024 4 6 -0.000022783 -0.000009925 0.000043345 5 6 -0.000002238 -0.000010074 -0.000014234 6 6 0.000003245 -0.000002751 0.000006429 7 1 -0.000011084 -0.000015019 -0.000002836 8 1 0.000004542 -0.000008169 0.000016090 9 1 0.000010714 0.000019587 0.000009333 10 6 -0.000035412 0.000002691 -0.000026146 11 8 0.000018993 0.000008317 -0.000004758 12 8 -0.000003083 0.000023257 0.000014665 13 1 0.000012062 0.000013604 0.000041545 14 1 0.000004205 0.000008282 0.000001725 15 1 0.000015526 -0.000030614 0.000001995 16 7 0.000029995 -0.000010646 0.000004291 17 8 0.000003783 -0.000014561 -0.000021934 18 8 -0.000003487 -0.000007889 -0.000011783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045300 RMS 0.000018284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040182 RMS 0.000012768 Search for a local minimum. Step number 8 out of a maximum of 96 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 3 2 4 5 6 7 8 DE= -5.30D-07 DEPred=-3.81D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.49D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 -1 -1 1 0 Eigenvalues --- 0.00224 0.00622 0.01304 0.01659 0.01750 Eigenvalues --- 0.01788 0.01869 0.02098 0.02144 0.02338 Eigenvalues --- 0.02570 0.03434 0.06418 0.06791 0.06913 Eigenvalues --- 0.08043 0.13931 0.15723 0.15990 0.16040 Eigenvalues --- 0.16942 0.19488 0.21234 0.21556 0.23046 Eigenvalues --- 0.23591 0.24897 0.25115 0.25563 0.27242 Eigenvalues --- 0.29064 0.31687 0.33955 0.34451 0.35637 Eigenvalues --- 0.35822 0.35880 0.35958 0.37391 0.40926 Eigenvalues --- 0.43541 0.48571 0.52282 0.53943 0.59100 Eigenvalues --- 0.99209 0.99714 1.00959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.20777861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36608 -0.31252 -0.02222 -0.03198 0.00065 Iteration 1 RMS(Cart)= 0.00051493 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76913 -0.00002 -0.00020 0.00008 -0.00012 2.76901 R2 2.77532 -0.00001 0.00011 -0.00011 -0.00000 2.77531 R3 2.10962 0.00002 0.00006 0.00003 0.00009 2.10971 R4 2.93171 -0.00002 -0.00014 0.00004 -0.00010 2.93161 R5 2.57604 0.00002 0.00014 -0.00005 0.00009 2.57613 R6 2.04472 -0.00000 0.00002 -0.00002 -0.00000 2.04472 R7 2.67055 -0.00003 -0.00017 0.00002 -0.00015 2.67040 R8 2.84217 0.00002 0.00021 -0.00012 0.00009 2.84226 R9 2.65382 0.00001 0.00019 -0.00010 0.00010 2.65391 R10 2.04619 0.00001 -0.00008 0.00010 0.00002 2.04621 R11 2.57522 0.00001 -0.00015 0.00013 -0.00002 2.57520 R12 2.04222 -0.00001 0.00001 -0.00003 -0.00001 2.04221 R13 2.04369 0.00000 -0.00002 0.00002 0.00000 2.04369 R14 2.27595 -0.00002 -0.00012 0.00006 -0.00006 2.27589 R15 2.52065 0.00004 0.00006 0.00003 0.00009 2.52073 R16 1.83768 0.00004 -0.00007 0.00011 0.00005 1.83773 R17 2.28831 0.00001 -0.00006 0.00005 -0.00001 2.28831 R18 2.28860 0.00000 -0.00006 0.00004 -0.00002 2.28858 A1 2.05973 -0.00001 0.00011 -0.00014 -0.00003 2.05970 A2 1.79408 -0.00000 -0.00023 0.00009 -0.00014 1.79394 A3 1.99068 0.00003 0.00006 0.00013 0.00019 1.99087 A4 1.80197 -0.00000 -0.00009 -0.00004 -0.00013 1.80184 A5 1.99358 -0.00001 0.00005 -0.00009 -0.00004 1.99354 A6 1.77104 0.00001 0.00001 0.00009 0.00010 1.77114 A7 2.08827 0.00001 -0.00007 0.00010 0.00003 2.08830 A8 2.07887 0.00000 0.00031 -0.00018 0.00013 2.07900 A9 2.11425 -0.00001 -0.00025 0.00008 -0.00017 2.11408 A10 2.08357 0.00000 0.00000 0.00001 0.00002 2.08359 A11 2.06481 0.00001 0.00005 -0.00003 0.00001 2.06482 A12 2.13415 -0.00001 -0.00005 0.00002 -0.00003 2.13411 A13 2.14126 -0.00001 0.00005 -0.00010 -0.00005 2.14121 A14 2.06788 0.00001 0.00010 0.00000 0.00010 2.06798 A15 2.07363 0.00000 -0.00015 0.00010 -0.00005 2.07358 A16 2.08965 0.00001 -0.00005 0.00007 0.00002 2.08967 A17 2.08909 -0.00001 0.00005 -0.00013 -0.00008 2.08901 A18 2.10373 0.00001 0.00001 0.00006 0.00006 2.10380 A19 2.08509 0.00000 -0.00001 0.00003 0.00002 2.08511 A20 2.06320 -0.00002 0.00004 -0.00015 -0.00012 2.06308 A21 2.13321 0.00002 -0.00002 0.00012 0.00010 2.13331 A22 2.14458 -0.00000 0.00001 -0.00001 -0.00001 2.14458 A23 1.95346 0.00002 0.00000 0.00005 0.00005 1.95352 A24 2.18514 -0.00002 -0.00000 -0.00004 -0.00005 2.18509 A25 1.90385 0.00004 -0.00016 0.00033 0.00017 1.90402 A26 2.02897 -0.00000 -0.00009 0.00005 -0.00004 2.02894 A27 2.03239 0.00001 0.00003 0.00001 0.00004 2.03243 A28 2.22142 -0.00000 0.00007 -0.00008 -0.00000 2.22141 D1 -0.20714 0.00000 0.00013 -0.00013 0.00000 -0.20713 D2 2.99804 0.00000 0.00017 -0.00011 0.00006 2.99810 D3 1.76097 -0.00001 -0.00008 -0.00018 -0.00027 1.76071 D4 -1.31704 -0.00001 -0.00005 -0.00017 -0.00021 -1.31725 D5 -2.62068 0.00001 -0.00017 0.00002 -0.00015 -2.62083 D6 0.58450 0.00001 -0.00013 0.00004 -0.00009 0.58440 D7 0.20277 -0.00001 -0.00024 0.00009 -0.00015 0.20262 D8 -2.99976 -0.00001 -0.00021 0.00004 -0.00017 -2.99994 D9 -1.76096 0.00001 0.00005 0.00008 0.00012 -1.76083 D10 1.31970 0.00001 0.00007 0.00002 0.00010 1.31979 D11 2.61516 0.00001 0.00006 0.00003 0.00009 2.61525 D12 -0.58738 0.00001 0.00009 -0.00003 0.00007 -0.58731 D13 2.83199 -0.00000 0.00066 -0.00012 0.00055 2.83254 D14 -0.33803 -0.00001 0.00112 -0.00056 0.00056 -0.33747 D15 0.39033 0.00000 0.00035 0.00005 0.00040 0.39074 D16 -2.77969 -0.00000 0.00081 -0.00039 0.00042 -2.77927 D17 -1.53556 0.00001 0.00043 0.00009 0.00051 -1.53505 D18 1.57760 0.00000 0.00089 -0.00036 0.00053 1.57813 D19 0.11310 0.00000 0.00019 0.00010 0.00029 0.11339 D20 -3.06669 0.00000 0.00019 0.00011 0.00030 -3.06639 D21 -3.09340 0.00001 0.00017 0.00007 0.00024 -3.09315 D22 0.01000 0.00000 0.00017 0.00008 0.00025 0.01025 D23 -0.01040 -0.00001 -0.00042 -0.00003 -0.00044 -0.01085 D24 3.10006 -0.00001 -0.00037 -0.00014 -0.00050 3.09956 D25 -3.11222 -0.00001 -0.00042 -0.00004 -0.00046 -3.11267 D26 -0.00176 -0.00001 -0.00037 -0.00015 -0.00051 -0.00227 D27 0.01685 0.00001 0.00090 0.00038 0.00128 0.01813 D28 -3.12699 0.00001 0.00089 0.00035 0.00124 -3.12575 D29 3.11907 0.00001 0.00090 0.00039 0.00129 3.12036 D30 -0.02476 0.00001 0.00089 0.00036 0.00125 -0.02351 D31 0.00640 0.00000 0.00029 0.00000 0.00030 0.00670 D32 3.10789 0.00000 0.00022 0.00001 0.00022 3.10812 D33 -3.10396 0.00000 0.00024 0.00011 0.00035 -3.10361 D34 -0.00247 0.00000 0.00016 0.00012 0.00028 -0.00219 D35 -0.10497 0.00000 0.00006 -0.00005 0.00000 -0.10496 D36 3.10011 0.00000 0.00002 0.00002 0.00004 3.10015 D37 3.07707 0.00000 0.00013 -0.00005 0.00008 3.07715 D38 -0.00104 0.00000 0.00010 0.00001 0.00011 -0.00093 D39 -3.14096 0.00000 0.00005 0.00010 0.00015 -3.14081 D40 -0.00167 0.00000 0.00005 0.00006 0.00011 -0.00156 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003486 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-6.022931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012033 0.002415 0.010776 2 6 0 0.043151 0.007104 1.475735 3 6 0 1.241922 0.004746 2.124844 4 6 0 2.434635 0.137159 1.378657 5 6 0 2.444238 0.260178 -0.020302 6 6 0 1.266950 0.262019 -0.706631 7 1 0 1.224952 0.392012 -1.779443 8 1 0 3.382928 0.390046 -0.539814 9 1 0 3.376239 0.173257 1.912093 10 6 0 1.239955 -0.089814 3.625925 11 8 0 0.228895 -0.181459 4.273856 12 8 0 2.475293 -0.062115 4.128423 13 1 0 2.426000 -0.126195 5.097540 14 1 0 -0.889034 -0.047730 2.022357 15 1 0 -0.202686 -1.066738 -0.228352 16 7 0 -1.227177 0.709818 -0.597992 17 8 0 -1.144530 1.025600 -1.764087 18 8 0 -2.179063 0.857027 0.136118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465296 0.000000 3 C 2.445795 1.363232 0.000000 4 C 2.785364 2.396985 1.413115 0.000000 5 C 2.446023 2.840316 2.472339 1.404390 0.000000 6 C 1.468633 2.515032 2.843250 2.393221 1.362740 7 H 2.197235 3.484392 3.923483 3.391441 2.144438 8 H 3.437490 3.919591 3.439879 2.154934 1.080693 9 H 3.868083 3.365634 2.151504 1.082809 2.147168 10 C 3.819110 2.462733 1.504057 2.555189 3.855874 11 O 4.272551 2.810612 2.383096 3.653626 4.852070 12 O 4.798627 3.599564 2.353721 2.757277 4.161340 13 H 5.631957 4.337420 3.202516 3.728206 5.132438 14 H 2.204744 1.082022 2.134064 3.390473 3.921475 15 H 1.116412 2.029158 2.961841 3.314710 2.968198 16 N 1.551341 2.531380 3.742648 4.200470 3.743687 17 O 2.352591 3.597828 4.675584 4.845265 4.062747 18 O 2.355202 2.730417 4.047784 4.832010 4.664291 6 7 8 9 10 6 C 0.000000 7 H 1.081474 0.000000 8 H 2.126402 2.488683 0.000000 9 H 3.363732 4.278238 2.461481 0.000000 10 C 4.346902 5.426820 4.709138 2.751387 0.000000 11 O 5.106808 6.161447 5.783248 3.950889 1.204349 12 O 4.994287 6.055779 4.777100 2.404001 1.333915 13 H 5.931485 7.000282 5.741252 3.337619 1.890417 14 H 3.491646 4.372184 5.000603 4.272416 2.665670 15 H 2.038180 2.563588 3.882764 4.350608 4.229780 16 N 2.536335 2.740395 4.621549 5.270661 4.956575 17 O 2.741625 2.452777 4.732933 5.888815 5.998513 18 O 3.597119 3.933565 5.622340 5.872223 4.976439 11 12 13 14 15 11 O 0.000000 12 O 2.254262 0.000000 13 H 2.347078 0.972484 0.000000 14 H 2.517319 3.969183 4.522427 0.000000 15 H 4.608672 5.211748 6.013296 2.564204 0.000000 16 N 5.162309 6.053360 6.817896 2.748536 2.083835 17 O 6.308728 7.000566 7.820310 3.943917 2.761056 18 O 4.898734 6.200512 6.840251 2.457776 2.782045 16 17 18 16 N 0.000000 17 O 1.210920 0.000000 18 O 1.211063 2.170128 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243420 0.131600 0.428525 2 6 0 -0.028057 -0.574498 0.250015 3 6 0 -1.174938 0.138376 0.063264 4 6 0 -1.101753 1.540877 -0.093350 5 6 0 0.112008 2.246170 -0.052650 6 6 0 1.280179 1.570523 0.136923 7 1 0 2.240535 2.067817 0.137552 8 1 0 0.115282 3.315462 -0.209180 9 1 0 -2.017199 2.088125 -0.280308 10 6 0 -2.475851 -0.612074 -0.018209 11 8 0 -2.548039 -1.809159 0.092389 12 8 0 -3.510474 0.205087 -0.221026 13 1 0 -4.327190 -0.320908 -0.266090 14 1 0 -0.046663 -1.653503 0.328582 15 1 0 1.395643 0.090759 1.533756 16 7 0 2.480133 -0.653188 -0.082657 17 8 0 3.486767 -0.005749 -0.266610 18 8 0 2.340324 -1.847839 -0.223854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8540196 0.5937224 0.4570124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0409587685 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243420 0.131600 0.428525 2 C 2 1.9255 1.100 -0.028057 -0.574498 0.250015 3 C 3 1.9255 1.100 -1.174938 0.138376 0.063264 4 C 4 1.9255 1.100 -1.101753 1.540877 -0.093350 5 C 5 1.9255 1.100 0.112008 2.246170 -0.052650 6 C 6 1.9255 1.100 1.280179 1.570523 0.136923 7 H 7 1.4430 1.100 2.240535 2.067817 0.137552 8 H 8 1.4430 1.100 0.115282 3.315462 -0.209180 9 H 9 1.4430 1.100 -2.017199 2.088125 -0.280308 10 C 10 1.9255 1.100 -2.475851 -0.612074 -0.018209 11 O 11 1.7500 1.100 -2.548039 -1.809159 0.092389 12 O 12 1.7500 1.100 -3.510474 0.205087 -0.221026 13 H 13 1.4430 1.100 -4.327190 -0.320908 -0.266090 14 H 14 1.4430 1.100 -0.046663 -1.653503 0.328582 15 H 15 1.4430 1.100 1.395643 0.090759 1.533756 16 N 16 1.8300 1.100 2.480133 -0.653188 -0.082657 17 O 17 1.7500 1.100 3.486767 -0.005749 -0.266610 18 O 18 1.7500 1.100 2.340324 -1.847839 -0.223854 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 0.000003 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 482 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 505 490. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876748778 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017728 0.000003844 -0.000009992 2 6 0.000015603 0.000001078 0.000017525 3 6 -0.000018208 0.000000955 0.000013353 4 6 0.000008923 0.000005476 -0.000021240 5 6 0.000006783 -0.000008359 0.000020345 6 6 -0.000000596 -0.000010655 -0.000002248 7 1 0.000000497 -0.000010947 -0.000001876 8 1 0.000003791 -0.000006049 0.000006855 9 1 0.000001712 0.000009109 0.000009901 10 6 0.000014427 0.000009459 -0.000022673 11 8 -0.000025381 0.000008181 0.000012146 12 8 -0.000010397 0.000019917 -0.000005238 13 1 -0.000006401 0.000015420 0.000012350 14 1 -0.000004954 0.000005053 -0.000007961 15 1 0.000011410 -0.000011615 0.000002615 16 7 0.000031624 -0.000013250 0.000007404 17 8 0.000002253 -0.000009649 -0.000033137 18 8 -0.000013358 -0.000007969 0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033137 RMS 0.000012764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025207 RMS 0.000005851 Search for a local minimum. Step number 9 out of a maximum of 96 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 3 2 4 5 6 7 8 9 DE= -9.51D-08 DEPred=-6.02D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.17D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 -1 -1 1 0 Eigenvalues --- 0.00214 0.00488 0.01303 0.01660 0.01743 Eigenvalues --- 0.01758 0.01824 0.02082 0.02142 0.02339 Eigenvalues --- 0.02565 0.03436 0.06396 0.06787 0.06912 Eigenvalues --- 0.07849 0.14753 0.15710 0.15991 0.16034 Eigenvalues --- 0.16851 0.19585 0.21164 0.21618 0.23197 Eigenvalues --- 0.23733 0.25113 0.25132 0.25486 0.27107 Eigenvalues --- 0.29056 0.31812 0.34169 0.35145 0.35646 Eigenvalues --- 0.35825 0.35881 0.35956 0.38392 0.42098 Eigenvalues --- 0.44129 0.49895 0.52263 0.53820 0.59786 Eigenvalues --- 0.99409 1.00315 1.04032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.08497821D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.45951 -0.40914 -0.05037 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00028537 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76901 0.00001 -0.00008 0.00006 -0.00001 2.76899 R2 2.77531 -0.00000 0.00001 -0.00001 0.00000 2.77531 R3 2.10971 0.00000 0.00005 -0.00002 0.00003 2.10974 R4 2.93161 -0.00001 -0.00006 -0.00000 -0.00006 2.93155 R5 2.57613 -0.00001 0.00005 -0.00006 -0.00001 2.57613 R6 2.04472 0.00000 0.00000 -0.00000 0.00000 2.04473 R7 2.67040 0.00001 -0.00008 0.00008 0.00001 2.67041 R8 2.84226 -0.00001 0.00006 -0.00007 -0.00002 2.84224 R9 2.65391 -0.00001 0.00007 -0.00007 -0.00000 2.65391 R10 2.04621 0.00001 -0.00000 0.00001 0.00001 2.04622 R11 2.57520 0.00001 -0.00003 0.00003 0.00000 2.57521 R12 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R13 2.04369 0.00000 -0.00000 0.00001 0.00000 2.04369 R14 2.27589 0.00002 -0.00004 0.00005 0.00001 2.27590 R15 2.52073 -0.00000 0.00004 -0.00003 0.00001 2.52074 R16 1.83773 0.00001 0.00001 0.00000 0.00001 1.83774 R17 2.28831 0.00003 -0.00001 0.00003 0.00002 2.28833 R18 2.28858 0.00002 -0.00002 0.00003 0.00001 2.28859 A1 2.05970 -0.00000 0.00000 0.00000 0.00001 2.05971 A2 1.79394 -0.00000 -0.00009 0.00004 -0.00006 1.79388 A3 1.99087 0.00000 0.00009 -0.00005 0.00005 1.99092 A4 1.80184 -0.00000 -0.00007 -0.00001 -0.00009 1.80176 A5 1.99354 -0.00000 -0.00001 0.00002 0.00000 1.99354 A6 1.77114 0.00000 0.00005 0.00002 0.00007 1.77121 A7 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A8 2.07900 -0.00001 0.00009 -0.00010 -0.00000 2.07900 A9 2.11408 0.00001 -0.00010 0.00010 0.00000 2.11409 A10 2.08359 0.00000 0.00001 -0.00001 0.00000 2.08359 A11 2.06482 -0.00000 0.00001 -0.00001 0.00000 2.06482 A12 2.13411 0.00000 -0.00002 0.00002 -0.00000 2.13411 A13 2.14121 -0.00000 -0.00002 0.00001 -0.00000 2.14121 A14 2.06798 -0.00000 0.00006 -0.00005 0.00001 2.06799 A15 2.07358 0.00000 -0.00004 0.00004 -0.00000 2.07358 A16 2.08967 0.00000 -0.00000 0.00000 0.00000 2.08967 A17 2.08901 -0.00000 -0.00003 0.00001 -0.00003 2.08898 A18 2.10380 0.00000 0.00003 -0.00001 0.00002 2.10382 A19 2.08511 -0.00000 0.00001 -0.00001 0.00000 2.08511 A20 2.06308 -0.00000 -0.00005 0.00000 -0.00005 2.06303 A21 2.13331 0.00001 0.00004 0.00001 0.00005 2.13336 A22 2.14458 0.00000 -0.00001 0.00001 0.00000 2.14458 A23 1.95352 -0.00000 0.00002 -0.00003 -0.00000 1.95351 A24 2.18509 0.00000 -0.00001 0.00001 0.00000 2.18509 A25 1.90402 0.00000 0.00004 -0.00002 0.00002 1.90404 A26 2.02894 0.00001 -0.00003 0.00004 0.00001 2.02895 A27 2.03243 -0.00000 0.00003 -0.00004 -0.00001 2.03241 A28 2.22141 -0.00000 0.00000 -0.00000 -0.00000 2.22141 D1 -0.20713 0.00000 0.00002 0.00001 0.00002 -0.20711 D2 2.99810 0.00000 0.00004 -0.00002 0.00002 2.99812 D3 1.76071 -0.00000 -0.00013 0.00001 -0.00012 1.76059 D4 -1.31725 -0.00000 -0.00011 -0.00001 -0.00012 -1.31737 D5 -2.62083 0.00000 -0.00009 0.00003 -0.00005 -2.62088 D6 0.58440 0.00000 -0.00006 0.00001 -0.00006 0.58434 D7 0.20262 -0.00000 -0.00010 0.00002 -0.00008 0.20254 D8 -2.99994 -0.00000 -0.00010 0.00005 -0.00005 -2.99998 D9 -1.76083 0.00000 0.00006 -0.00002 0.00004 -1.76079 D10 1.31979 0.00000 0.00006 0.00002 0.00007 1.31987 D11 2.61525 -0.00000 0.00005 -0.00004 0.00001 2.61526 D12 -0.58731 0.00000 0.00004 0.00000 0.00004 -0.58726 D13 2.83254 0.00000 0.00034 0.00003 0.00037 2.83291 D14 -0.33747 -0.00000 0.00037 -0.00004 0.00033 -0.33714 D15 0.39074 0.00000 0.00024 0.00006 0.00030 0.39104 D16 -2.77927 -0.00000 0.00027 -0.00001 0.00026 -2.77901 D17 -1.53505 0.00000 0.00030 0.00006 0.00036 -1.53469 D18 1.57813 -0.00000 0.00033 -0.00001 0.00032 1.57845 D19 0.11339 0.00000 0.00015 -0.00003 0.00013 0.11351 D20 -3.06639 0.00000 0.00016 -0.00000 0.00016 -3.06624 D21 -3.09315 0.00000 0.00013 -0.00000 0.00013 -3.09302 D22 0.01025 0.00000 0.00014 0.00002 0.00016 0.01041 D23 -0.01085 -0.00000 -0.00025 0.00002 -0.00023 -0.01108 D24 3.09956 -0.00000 -0.00027 0.00007 -0.00020 3.09936 D25 -3.11267 -0.00000 -0.00026 -0.00000 -0.00026 -3.11293 D26 -0.00227 -0.00000 -0.00028 0.00005 -0.00023 -0.00250 D27 0.01813 0.00000 0.00069 0.00002 0.00072 0.01884 D28 -3.12575 0.00000 0.00067 0.00003 0.00069 -3.12506 D29 3.12036 0.00000 0.00070 0.00005 0.00075 3.12111 D30 -0.02351 0.00000 0.00067 0.00005 0.00072 -0.02279 D31 0.00670 0.00000 0.00017 0.00000 0.00017 0.00687 D32 3.10812 0.00000 0.00013 -0.00000 0.00013 3.10825 D33 -3.10361 0.00000 0.00019 -0.00005 0.00014 -3.10347 D34 -0.00219 0.00000 0.00015 -0.00005 0.00009 -0.00209 D35 -0.10496 -0.00000 0.00001 -0.00002 -0.00001 -0.10497 D36 3.10015 -0.00000 0.00002 -0.00006 -0.00004 3.10010 D37 3.07715 0.00000 0.00005 -0.00002 0.00004 3.07718 D38 -0.00093 -0.00000 0.00006 -0.00006 0.00001 -0.00092 D39 -3.14081 0.00000 0.00008 0.00004 0.00012 -3.14069 D40 -0.00156 0.00000 0.00005 0.00004 0.00009 -0.00147 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.039029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012008 0.002506 0.010795 2 6 0 0.043136 0.007189 1.475746 3 6 0 1.241908 0.004725 2.124845 4 6 0 2.434624 0.137189 1.378664 5 6 0 2.444234 0.260095 -0.020302 6 6 0 1.266943 0.261971 -0.706631 7 1 0 1.224897 0.391914 -1.779449 8 1 0 3.382942 0.389891 -0.539797 9 1 0 3.376226 0.173389 1.912107 10 6 0 1.239955 -0.090044 3.625903 11 8 0 0.228936 -0.182489 4.273792 12 8 0 2.475263 -0.061575 4.128443 13 1 0 2.426008 -0.125929 5.097553 14 1 0 -0.889053 -0.047562 2.022372 15 1 0 -0.202687 -1.066680 -0.228277 16 7 0 -1.227132 0.709922 -0.598015 17 8 0 -1.144604 1.025327 -1.764232 18 8 0 -2.178903 0.857490 0.136184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465289 0.000000 3 C 2.445785 1.363228 0.000000 4 C 2.785368 2.396985 1.413118 0.000000 5 C 2.446026 2.840315 2.472338 1.404388 0.000000 6 C 1.468633 2.515032 2.843248 2.393221 1.362742 7 H 2.197205 3.484374 3.923482 3.391460 2.144471 8 H 3.437501 3.919588 3.439868 2.154915 1.080692 9 H 3.868094 3.365638 2.151515 1.082814 2.147168 10 C 3.819087 2.462723 1.504049 2.555181 3.855865 11 O 4.272520 2.810616 2.383094 3.653631 4.852079 12 O 4.798621 3.599552 2.353713 2.757253 4.161313 13 H 5.631962 4.337428 3.202523 3.728194 5.132424 14 H 2.204736 1.082023 2.134064 3.390475 3.921476 15 H 1.116427 2.029117 2.961747 3.314659 2.968126 16 N 1.551307 2.531383 3.742650 4.200446 3.743665 17 O 2.352580 3.597886 4.675680 4.845354 4.062835 18 O 2.355166 2.730365 4.047707 4.831896 4.664200 6 7 8 9 10 6 C 0.000000 7 H 1.081476 0.000000 8 H 2.126417 2.488754 0.000000 9 H 3.363735 4.278265 2.461453 0.000000 10 C 4.346895 5.426817 4.709118 2.751390 0.000000 11 O 5.106821 6.161461 5.783253 3.950904 1.204353 12 O 4.994263 6.055762 4.777046 2.403974 1.333920 13 H 5.931479 7.000284 5.741211 3.337599 1.890439 14 H 3.491645 4.372158 5.000601 4.272421 2.665669 15 H 2.038123 2.563519 3.882702 4.350589 4.229626 16 N 2.536310 2.740322 4.621536 5.270625 4.956606 17 O 2.741676 2.452749 4.733042 5.888902 5.998644 18 O 3.597059 3.933480 5.622252 5.872082 4.976399 11 12 13 14 15 11 O 0.000000 12 O 2.254269 0.000000 13 H 2.347106 0.972492 0.000000 14 H 2.517339 3.969175 4.522444 0.000000 15 H 4.608331 5.211781 6.013277 2.564200 0.000000 16 N 5.162464 6.053292 6.817885 2.748546 2.083869 17 O 6.308975 7.000601 7.820405 3.943953 2.760952 18 O 4.898882 6.200329 6.840138 2.457751 2.782210 16 17 18 16 N 0.000000 17 O 1.210931 0.000000 18 O 1.211070 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243419 0.131514 0.428446 2 6 0 -0.028064 -0.574542 0.249874 3 6 0 -1.174936 0.138369 0.063237 4 6 0 -1.101725 1.540874 -0.093358 5 6 0 0.112033 2.246158 -0.052480 6 6 0 1.280194 1.570480 0.137055 7 1 0 2.240581 2.067721 0.137787 8 1 0 0.115294 3.315466 -0.208889 9 1 0 -2.017147 2.088138 -0.280414 10 6 0 -2.475878 -0.612029 -0.018101 11 8 0 -2.548189 -1.809043 0.093228 12 8 0 -3.510390 0.205092 -0.221665 13 1 0 -4.327165 -0.320843 -0.266508 14 1 0 -0.046678 -1.653558 0.328305 15 1 0 1.395549 0.090609 1.533702 16 7 0 2.480136 -0.653187 -0.082759 17 8 0 3.486892 -0.005787 -0.266256 18 8 0 2.340232 -1.847781 -0.224395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8540642 0.5937104 0.4570134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0411407151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243419 0.131514 0.428446 2 C 2 1.9255 1.100 -0.028064 -0.574542 0.249874 3 C 3 1.9255 1.100 -1.174936 0.138369 0.063237 4 C 4 1.9255 1.100 -1.101725 1.540874 -0.093358 5 C 5 1.9255 1.100 0.112033 2.246158 -0.052480 6 C 6 1.9255 1.100 1.280194 1.570480 0.137055 7 H 7 1.4430 1.100 2.240581 2.067721 0.137787 8 H 8 1.4430 1.100 0.115294 3.315466 -0.208889 9 H 9 1.4430 1.100 -2.017147 2.088138 -0.280414 10 C 10 1.9255 1.100 -2.475878 -0.612029 -0.018101 11 O 11 1.7500 1.100 -2.548189 -1.809043 0.093228 12 O 12 1.7500 1.100 -3.510390 0.205092 -0.221665 13 H 13 1.4430 1.100 -4.327165 -0.320843 -0.266508 14 H 14 1.4430 1.100 -0.046678 -1.653558 0.328305 15 H 15 1.4430 1.100 1.395549 0.090609 1.533702 16 N 16 1.8300 1.100 2.480136 -0.653187 -0.082759 17 O 17 1.7500 1.100 3.486892 -0.005787 -0.266256 18 O 18 1.7500 1.100 2.340232 -1.847781 -0.224395 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1294 1257. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 524 490. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876748803 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006381 -0.000004280 -0.000012082 2 6 0.000009203 0.000001949 0.000018590 3 6 -0.000012355 0.000003394 0.000012082 4 6 0.000007710 0.000003193 -0.000020458 5 6 0.000007450 -0.000005476 0.000021393 6 6 -0.000003651 -0.000008437 -0.000003047 7 1 0.000005663 -0.000011124 -0.000000993 8 1 0.000003198 -0.000005094 0.000003389 9 1 -0.000001804 0.000006836 0.000008415 10 6 0.000013538 0.000011538 -0.000012076 11 8 -0.000020580 0.000010259 0.000008250 12 8 -0.000012260 0.000016342 -0.000000068 13 1 -0.000007968 0.000016886 0.000004757 14 1 -0.000003216 0.000002112 -0.000008044 15 1 0.000007020 -0.000006196 0.000002272 16 7 0.000021768 -0.000017377 0.000001262 17 8 0.000003155 -0.000010187 -0.000018793 18 8 -0.000010492 -0.000004339 -0.000004850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021768 RMS 0.000010378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016623 RMS 0.000003960 Search for a local minimum. Step number 10 out of a maximum of 96 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 3 2 4 5 6 7 8 9 10 DE= -2.52D-08 DEPred=-1.04D-08 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.79D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 -1 -1 1 0 Eigenvalues --- 0.00221 0.00390 0.01303 0.01658 0.01748 Eigenvalues --- 0.01752 0.01822 0.02101 0.02154 0.02338 Eigenvalues --- 0.02555 0.03441 0.06386 0.06760 0.06896 Eigenvalues --- 0.07910 0.14517 0.15896 0.16004 0.16096 Eigenvalues --- 0.16829 0.19559 0.21207 0.21647 0.23150 Eigenvalues --- 0.23781 0.25073 0.25119 0.25782 0.27181 Eigenvalues --- 0.28888 0.31935 0.34303 0.34951 0.35659 Eigenvalues --- 0.35810 0.35895 0.35959 0.37991 0.42133 Eigenvalues --- 0.43758 0.48369 0.52333 0.54007 0.60417 Eigenvalues --- 0.98148 0.99549 1.01672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.97926636D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.43337 -0.43337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013772 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76899 0.00001 -0.00001 0.00003 0.00002 2.76902 R2 2.77531 -0.00000 0.00000 -0.00001 -0.00001 2.77531 R3 2.10974 -0.00000 0.00001 -0.00001 0.00001 2.10975 R4 2.93155 -0.00000 -0.00003 -0.00001 -0.00004 2.93151 R5 2.57613 -0.00001 -0.00000 -0.00001 -0.00002 2.57611 R6 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04472 R7 2.67041 0.00001 0.00000 0.00003 0.00003 2.67044 R8 2.84224 -0.00001 -0.00001 -0.00002 -0.00003 2.84221 R9 2.65391 -0.00001 -0.00000 -0.00003 -0.00003 2.65388 R10 2.04622 0.00000 0.00000 0.00000 0.00000 2.04623 R11 2.57521 0.00001 0.00000 0.00001 0.00002 2.57522 R12 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R13 2.04369 0.00000 0.00000 0.00000 0.00000 2.04370 R14 2.27590 0.00002 0.00000 0.00002 0.00002 2.27592 R15 2.52074 -0.00001 0.00000 -0.00001 -0.00001 2.52073 R16 1.83774 0.00000 0.00001 -0.00000 0.00000 1.83775 R17 2.28833 0.00001 0.00001 0.00001 0.00002 2.28834 R18 2.28859 0.00001 0.00001 0.00001 0.00002 2.28861 A1 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A2 1.79388 0.00000 -0.00002 0.00002 -0.00001 1.79387 A3 1.99092 0.00000 0.00002 0.00001 0.00003 1.99094 A4 1.80176 -0.00000 -0.00004 -0.00001 -0.00005 1.80171 A5 1.99354 -0.00000 0.00000 -0.00001 -0.00001 1.99354 A6 1.77121 0.00000 0.00003 0.00001 0.00004 1.77124 A7 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A8 2.07900 -0.00001 -0.00000 -0.00004 -0.00004 2.07896 A9 2.11409 0.00001 0.00000 0.00004 0.00004 2.11413 A10 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A11 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06483 A12 2.13411 0.00000 -0.00000 0.00000 0.00000 2.13411 A13 2.14121 0.00000 -0.00000 0.00001 0.00001 2.14121 A14 2.06799 -0.00000 0.00000 -0.00002 -0.00002 2.06797 A15 2.07358 0.00000 -0.00000 0.00002 0.00002 2.07360 A16 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A17 2.08898 0.00000 -0.00001 0.00001 -0.00000 2.08898 A18 2.10382 -0.00000 0.00001 -0.00001 -0.00000 2.10382 A19 2.08511 -0.00000 0.00000 -0.00000 -0.00000 2.08511 A20 2.06303 0.00000 -0.00002 0.00001 -0.00001 2.06302 A21 2.13336 0.00000 0.00002 -0.00001 0.00001 2.13338 A22 2.14458 0.00000 0.00000 -0.00000 -0.00000 2.14458 A23 1.95351 -0.00000 -0.00000 0.00000 0.00000 1.95352 A24 2.18509 0.00000 0.00000 -0.00000 -0.00000 2.18509 A25 1.90404 0.00000 0.00001 -0.00000 0.00001 1.90405 A26 2.02895 0.00000 0.00001 0.00000 0.00001 2.02896 A27 2.03241 0.00000 -0.00001 0.00003 0.00002 2.03243 A28 2.22141 -0.00001 -0.00000 -0.00003 -0.00003 2.22139 D1 -0.20711 0.00000 0.00001 0.00000 0.00001 -0.20710 D2 2.99812 0.00000 0.00001 0.00001 0.00002 2.99813 D3 1.76059 -0.00000 -0.00005 -0.00000 -0.00005 1.76053 D4 -1.31737 -0.00000 -0.00005 0.00000 -0.00005 -1.31742 D5 -2.62088 0.00000 -0.00002 0.00002 -0.00001 -2.62089 D6 0.58434 0.00000 -0.00002 0.00002 -0.00000 0.58434 D7 0.20254 -0.00000 -0.00004 0.00002 -0.00002 0.20252 D8 -2.99998 -0.00000 -0.00002 0.00001 -0.00001 -2.99999 D9 -1.76079 0.00000 0.00002 0.00001 0.00002 -1.76077 D10 1.31987 0.00000 0.00003 0.00000 0.00003 1.31990 D11 2.61526 -0.00000 0.00001 0.00001 0.00001 2.61527 D12 -0.58726 0.00000 0.00002 0.00000 0.00002 -0.58724 D13 2.83291 -0.00000 0.00016 -0.00013 0.00003 2.83295 D14 -0.33714 -0.00000 0.00014 -0.00012 0.00003 -0.33711 D15 0.39104 -0.00000 0.00013 -0.00011 0.00002 0.39105 D16 -2.77901 -0.00000 0.00011 -0.00010 0.00001 -2.77900 D17 -1.53469 0.00000 0.00016 -0.00010 0.00005 -1.53463 D18 1.57845 0.00000 0.00014 -0.00009 0.00005 1.57850 D19 0.11351 -0.00000 0.00005 -0.00002 0.00003 0.11355 D20 -3.06624 0.00000 0.00007 -0.00001 0.00006 -3.06617 D21 -3.09302 -0.00000 0.00006 -0.00003 0.00003 -3.09300 D22 0.01041 0.00000 0.00007 -0.00002 0.00005 0.01046 D23 -0.01108 -0.00000 -0.00010 0.00002 -0.00008 -0.01115 D24 3.09936 -0.00000 -0.00009 -0.00001 -0.00009 3.09927 D25 -3.11293 -0.00000 -0.00011 0.00001 -0.00010 -3.11304 D26 -0.00250 -0.00000 -0.00010 -0.00002 -0.00012 -0.00262 D27 0.01884 0.00000 0.00031 0.00007 0.00038 0.01922 D28 -3.12506 0.00000 0.00030 0.00007 0.00037 -3.12469 D29 3.12111 0.00000 0.00032 0.00008 0.00041 3.12152 D30 -0.02279 0.00000 0.00031 0.00008 0.00040 -0.02239 D31 0.00687 0.00000 0.00007 -0.00001 0.00007 0.00694 D32 3.10825 0.00000 0.00005 -0.00001 0.00004 3.10829 D33 -3.10347 0.00000 0.00006 0.00002 0.00008 -3.10338 D34 -0.00209 0.00000 0.00004 0.00002 0.00006 -0.00203 D35 -0.10497 -0.00000 -0.00001 -0.00001 -0.00002 -0.10499 D36 3.10010 -0.00000 -0.00002 -0.00001 -0.00003 3.10008 D37 3.07718 -0.00000 0.00002 -0.00001 0.00000 3.07719 D38 -0.00092 -0.00000 0.00000 -0.00001 -0.00001 -0.00093 D39 -3.14069 0.00000 0.00005 0.00002 0.00008 -3.14062 D40 -0.00147 0.00000 0.00004 0.00002 0.00006 -0.00141 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-2.994616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4653 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4686 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1164 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5513 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(2,14) 1.082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4131 -DE/DX = 0.0 ! ! R8 R(3,10) 1.504 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4044 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3627 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2044 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3339 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9725 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2109 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0128 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.7817 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.0711 -DE/DX = 0.0 ! ! A4 A(6,1,15) 103.233 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.2217 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.4826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6509 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.1179 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3811 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.3056 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.2755 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6822 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.4869 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8074 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7293 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6899 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5402 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.468 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.2029 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2327 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.8754 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.9281 -DE/DX = 0.0 ! ! A24 A(11,10,12) 125.1964 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.0936 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.2504 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.4486 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.2776 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.8666 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.7794 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 100.8743 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -75.4797 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -150.1655 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 33.4805 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.6047 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.8865 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -100.8859 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 75.6229 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 149.8434 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -33.6478 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 162.3139 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -19.3164 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 22.4047 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -159.2256 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -87.9311 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 90.4387 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.5039 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -175.6823 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -177.2172 -DE/DX = 0.0 ! ! D22 D(14,2,3,10) 0.5965 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.6346 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.5801 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.358 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.1433 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 1.0797 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) -179.0525 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) 178.8265 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) -1.3057 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.3936 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.0893 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -177.8157 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.1199 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.0146 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.6229 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 176.3096 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.0529 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) -179.9483 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.0842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012008 0.002506 0.010795 2 6 0 0.043136 0.007189 1.475746 3 6 0 1.241908 0.004725 2.124845 4 6 0 2.434624 0.137189 1.378664 5 6 0 2.444234 0.260095 -0.020302 6 6 0 1.266943 0.261971 -0.706631 7 1 0 1.224897 0.391914 -1.779449 8 1 0 3.382942 0.389891 -0.539797 9 1 0 3.376226 0.173389 1.912107 10 6 0 1.239955 -0.090044 3.625903 11 8 0 0.228936 -0.182489 4.273792 12 8 0 2.475263 -0.061575 4.128443 13 1 0 2.426008 -0.125929 5.097553 14 1 0 -0.889053 -0.047562 2.022372 15 1 0 -0.202687 -1.066680 -0.228277 16 7 0 -1.227132 0.709922 -0.598015 17 8 0 -1.144604 1.025327 -1.764232 18 8 0 -2.178903 0.857490 0.136184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465289 0.000000 3 C 2.445785 1.363228 0.000000 4 C 2.785368 2.396985 1.413118 0.000000 5 C 2.446026 2.840315 2.472338 1.404388 0.000000 6 C 1.468633 2.515032 2.843248 2.393221 1.362742 7 H 2.197205 3.484374 3.923482 3.391460 2.144471 8 H 3.437501 3.919588 3.439868 2.154915 1.080692 9 H 3.868094 3.365638 2.151515 1.082814 2.147168 10 C 3.819087 2.462723 1.504049 2.555181 3.855865 11 O 4.272520 2.810616 2.383094 3.653631 4.852079 12 O 4.798621 3.599552 2.353713 2.757253 4.161313 13 H 5.631962 4.337428 3.202523 3.728194 5.132424 14 H 2.204736 1.082023 2.134064 3.390475 3.921476 15 H 1.116427 2.029117 2.961747 3.314659 2.968126 16 N 1.551307 2.531383 3.742650 4.200446 3.743665 17 O 2.352580 3.597886 4.675680 4.845354 4.062835 18 O 2.355166 2.730365 4.047707 4.831896 4.664200 6 7 8 9 10 6 C 0.000000 7 H 1.081476 0.000000 8 H 2.126417 2.488754 0.000000 9 H 3.363735 4.278265 2.461453 0.000000 10 C 4.346895 5.426817 4.709118 2.751390 0.000000 11 O 5.106821 6.161461 5.783253 3.950904 1.204353 12 O 4.994263 6.055762 4.777046 2.403974 1.333920 13 H 5.931479 7.000284 5.741211 3.337599 1.890439 14 H 3.491645 4.372158 5.000601 4.272421 2.665669 15 H 2.038123 2.563519 3.882702 4.350589 4.229626 16 N 2.536310 2.740322 4.621536 5.270625 4.956606 17 O 2.741676 2.452749 4.733042 5.888902 5.998644 18 O 3.597059 3.933480 5.622252 5.872082 4.976399 11 12 13 14 15 11 O 0.000000 12 O 2.254269 0.000000 13 H 2.347106 0.972492 0.000000 14 H 2.517339 3.969175 4.522444 0.000000 15 H 4.608331 5.211781 6.013277 2.564200 0.000000 16 N 5.162464 6.053292 6.817885 2.748546 2.083869 17 O 6.308975 7.000601 7.820405 3.943953 2.760952 18 O 4.898882 6.200329 6.840138 2.457751 2.782210 16 17 18 16 N 0.000000 17 O 1.210931 0.000000 18 O 1.211070 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243419 0.131514 0.428446 2 6 0 -0.028064 -0.574542 0.249874 3 6 0 -1.174936 0.138369 0.063237 4 6 0 -1.101725 1.540874 -0.093358 5 6 0 0.112033 2.246158 -0.052480 6 6 0 1.280194 1.570480 0.137055 7 1 0 2.240581 2.067721 0.137787 8 1 0 0.115294 3.315466 -0.208889 9 1 0 -2.017147 2.088138 -0.280414 10 6 0 -2.475878 -0.612029 -0.018101 11 8 0 -2.548189 -1.809043 0.093228 12 8 0 -3.510390 0.205092 -0.221665 13 1 0 -4.327165 -0.320843 -0.266508 14 1 0 -0.046678 -1.653558 0.328305 15 1 0 1.395549 0.090609 1.533702 16 7 0 2.480136 -0.653187 -0.082759 17 8 0 3.486892 -0.005787 -0.266256 18 8 0 2.340232 -1.847781 -0.224395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8540642 0.5937104 0.4570134 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21741 -19.21738 -19.20998 -19.15551 -14.61111 Alpha occ. eigenvalues -- -10.35463 -10.31463 -10.29344 -10.29146 -10.28731 Alpha occ. eigenvalues -- -10.26929 -10.25265 -1.29606 -1.15414 -1.12730 Alpha occ. eigenvalues -- -1.06702 -0.96280 -0.87640 -0.85243 -0.75969 Alpha occ. eigenvalues -- -0.72978 -0.67850 -0.65748 -0.61983 -0.60931 Alpha occ. eigenvalues -- -0.57933 -0.57613 -0.56086 -0.54205 -0.52605 Alpha occ. eigenvalues -- -0.51987 -0.50407 -0.49448 -0.45570 -0.45363 Alpha occ. eigenvalues -- -0.42789 -0.40929 -0.37511 -0.36902 -0.36465 Alpha occ. eigenvalues -- -0.36032 -0.34241 -0.33088 Alpha virt. eigenvalues -- -0.19240 -0.12058 -0.11017 -0.03354 -0.01347 Alpha virt. eigenvalues -- 0.00542 0.01722 0.02638 0.03381 0.03718 Alpha virt. eigenvalues -- 0.04218 0.04653 0.06221 0.06644 0.07052 Alpha virt. eigenvalues -- 0.07386 0.08070 0.09155 0.11115 0.11299 Alpha virt. eigenvalues -- 0.11587 0.12036 0.12165 0.12641 0.13592 Alpha virt. eigenvalues -- 0.14796 0.14885 0.15432 0.15649 0.15989 Alpha virt. eigenvalues -- 0.16685 0.17114 0.17367 0.17814 0.18529 Alpha virt. eigenvalues -- 0.18707 0.19028 0.20023 0.20761 0.21562 Alpha virt. eigenvalues -- 0.22050 0.22718 0.23025 0.23599 0.23702 Alpha virt. eigenvalues -- 0.24670 0.25019 0.25531 0.26167 0.26727 Alpha virt. eigenvalues -- 0.27257 0.27594 0.28698 0.29027 0.30078 Alpha virt. eigenvalues -- 0.30132 0.30691 0.31832 0.33010 0.33813 Alpha virt. eigenvalues -- 0.34663 0.36517 0.37117 0.38039 0.38359 Alpha virt. eigenvalues -- 0.39850 0.41086 0.42361 0.42792 0.43915 Alpha virt. eigenvalues -- 0.44951 0.46567 0.47129 0.48629 0.49101 Alpha virt. eigenvalues -- 0.49767 0.51676 0.52194 0.52570 0.52946 Alpha virt. eigenvalues -- 0.55147 0.55586 0.56123 0.57400 0.58895 Alpha virt. eigenvalues -- 0.59186 0.59836 0.62003 0.62424 0.63121 Alpha virt. eigenvalues -- 0.63367 0.64864 0.65827 0.66115 0.67461 Alpha virt. eigenvalues -- 0.69025 0.70124 0.72057 0.73873 0.74870 Alpha virt. eigenvalues -- 0.77040 0.78151 0.79077 0.80459 0.81771 Alpha virt. eigenvalues -- 0.82632 0.83804 0.84711 0.85139 0.88015 Alpha virt. eigenvalues -- 0.90068 0.92576 0.93980 0.95848 0.97008 Alpha virt. eigenvalues -- 0.97789 1.01223 1.02210 1.02380 1.03499 Alpha virt. eigenvalues -- 1.04357 1.05190 1.06310 1.07234 1.08042 Alpha virt. eigenvalues -- 1.09147 1.10257 1.11282 1.11802 1.12888 Alpha virt. eigenvalues -- 1.14135 1.15204 1.15666 1.17512 1.18074 Alpha virt. eigenvalues -- 1.21178 1.21891 1.22411 1.24439 1.25685 Alpha virt. eigenvalues -- 1.26475 1.28254 1.29158 1.30196 1.30824 Alpha virt. eigenvalues -- 1.31339 1.35412 1.39373 1.40495 1.41107 Alpha virt. eigenvalues -- 1.44628 1.45446 1.47981 1.50249 1.50701 Alpha virt. eigenvalues -- 1.52665 1.54424 1.55682 1.57541 1.58410 Alpha virt. eigenvalues -- 1.60204 1.62070 1.65138 1.66786 1.68018 Alpha virt. eigenvalues -- 1.70124 1.71059 1.75301 1.76924 1.77602 Alpha virt. eigenvalues -- 1.79344 1.82725 1.83388 1.85230 1.87981 Alpha virt. eigenvalues -- 1.88930 1.92219 1.97757 2.00268 2.01390 Alpha virt. eigenvalues -- 2.02545 2.08428 2.14702 2.15406 2.17723 Alpha virt. eigenvalues -- 2.22731 2.25163 2.27339 2.31342 2.32185 Alpha virt. eigenvalues -- 2.37412 2.46068 2.48477 2.49571 2.51579 Alpha virt. eigenvalues -- 2.54038 2.55023 2.56141 2.59507 2.63064 Alpha virt. eigenvalues -- 2.64122 2.68645 2.69382 2.70444 2.72282 Alpha virt. eigenvalues -- 2.73104 2.74572 2.77828 2.79747 2.83301 Alpha virt. eigenvalues -- 2.87717 2.89477 2.93687 2.97055 2.98075 Alpha virt. eigenvalues -- 3.00774 3.07271 3.10632 3.12627 3.13295 Alpha virt. eigenvalues -- 3.14302 3.17892 3.22065 3.22997 3.24889 Alpha virt. eigenvalues -- 3.30848 3.31546 3.34681 3.35968 3.38666 Alpha virt. eigenvalues -- 3.39555 3.41200 3.41582 3.44461 3.46341 Alpha virt. eigenvalues -- 3.48982 3.49954 3.51996 3.53284 3.55466 Alpha virt. eigenvalues -- 3.56655 3.58564 3.62271 3.63110 3.66392 Alpha virt. eigenvalues -- 3.67836 3.70439 3.70864 3.72582 3.75710 Alpha virt. eigenvalues -- 3.77193 3.80935 3.82511 3.85476 3.89112 Alpha virt. eigenvalues -- 3.93638 3.98523 4.03074 4.04378 4.09532 Alpha virt. eigenvalues -- 4.22377 4.35781 4.45403 4.48046 4.55277 Alpha virt. eigenvalues -- 4.67460 4.73536 4.80161 4.82461 4.92574 Alpha virt. eigenvalues -- 4.93634 4.96775 4.99578 5.00425 5.01501 Alpha virt. eigenvalues -- 5.06855 5.09283 5.23501 5.28513 5.37603 Alpha virt. eigenvalues -- 5.50196 5.85387 5.91349 6.11242 6.28844 Alpha virt. eigenvalues -- 6.67912 6.70907 6.72053 6.75858 6.77443 Alpha virt. eigenvalues -- 6.77878 6.84135 6.88759 6.92559 6.93042 Alpha virt. eigenvalues -- 6.98323 6.98826 7.05149 7.11800 7.15375 Alpha virt. eigenvalues -- 7.20132 7.21142 7.22337 7.28937 7.33727 Alpha virt. eigenvalues -- 23.64419 23.85265 23.89711 23.92217 23.99114 Alpha virt. eigenvalues -- 24.09873 24.21870 35.48482 49.89042 49.90310 Alpha virt. eigenvalues -- 49.97151 50.01851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.340956 -4.282016 0.606955 -0.345344 1.173047 -1.944177 2 C -4.282016 12.944802 -2.529870 -1.591219 -0.708094 0.372952 3 C 0.606955 -2.529870 8.170011 0.399524 0.422063 -0.435974 4 C -0.345344 -1.591219 0.399524 9.156387 -1.636712 -0.020029 5 C 1.173047 -0.708094 0.422063 -1.636712 7.736549 -0.660074 6 C -1.944177 0.372952 -0.435974 -0.020029 -0.660074 7.486273 7 H -0.023842 0.004251 -0.002285 0.006357 -0.040534 0.418320 8 H 0.013533 -0.002505 0.022178 -0.062727 0.432256 -0.049784 9 H 0.005812 -0.026321 -0.079596 0.468428 -0.036990 0.013990 10 C -1.117549 1.351791 -1.129033 -0.133439 -0.484977 0.389509 11 O 0.097569 -0.089801 -0.003506 0.012319 0.017365 -0.008777 12 O 0.016654 -0.064892 0.227416 -0.087617 0.088126 -0.009279 13 H -0.001281 0.032588 -0.056949 -0.023241 -0.012731 0.001076 14 H 0.008784 0.425802 -0.061266 -0.004022 -0.006029 0.004786 15 H 0.359939 -0.011903 -0.011335 -0.008946 -0.001014 -0.026063 16 N -0.372703 0.346772 -0.164950 0.023787 -0.135180 0.221153 17 O -0.073945 -0.114545 0.004087 0.008370 0.133473 0.023986 18 O -0.241657 0.072474 0.164635 0.007959 -0.006658 -0.019673 7 8 9 10 11 12 1 C -0.023842 0.013533 0.005812 -1.117549 0.097569 0.016654 2 C 0.004251 -0.002505 -0.026321 1.351791 -0.089801 -0.064892 3 C -0.002285 0.022178 -0.079596 -1.129033 -0.003506 0.227416 4 C 0.006357 -0.062727 0.468428 -0.133439 0.012319 -0.087617 5 C -0.040534 0.432256 -0.036990 -0.484977 0.017365 0.088126 6 C 0.418320 -0.049784 0.013990 0.389509 -0.008777 -0.009279 7 H 0.450252 -0.004259 -0.000146 0.000450 0.000001 -0.000005 8 H -0.004259 0.485591 -0.003777 0.001608 0.000002 0.000002 9 H -0.000146 -0.003777 0.456689 -0.003735 -0.000054 0.009933 10 C 0.000450 0.001608 -0.003735 5.970580 0.297991 0.091107 11 O 0.000001 0.000002 -0.000054 0.297991 8.225569 -0.067106 12 O -0.000005 0.000002 0.009933 0.091107 -0.067106 7.950434 13 H 0.000000 -0.000001 -0.000347 0.056111 0.010849 0.259652 14 H -0.000137 0.000044 -0.000099 -0.014985 0.008889 0.000583 15 H 0.000284 -0.000189 0.000006 0.004134 -0.000076 0.000046 16 N -0.011373 0.000142 0.000033 0.053618 0.000822 -0.000013 17 O 0.003439 0.000023 -0.000005 -0.005021 -0.000022 -0.000007 18 O -0.000325 0.000017 0.000005 0.002427 -0.000474 -0.000008 13 14 15 16 17 18 1 C -0.001281 0.008784 0.359939 -0.372703 -0.073945 -0.241657 2 C 0.032588 0.425802 -0.011903 0.346772 -0.114545 0.072474 3 C -0.056949 -0.061266 -0.011335 -0.164950 0.004087 0.164635 4 C -0.023241 -0.004022 -0.008946 0.023787 0.008370 0.007959 5 C -0.012731 -0.006029 -0.001014 -0.135180 0.133473 -0.006658 6 C 0.001076 0.004786 -0.026063 0.221153 0.023986 -0.019673 7 H 0.000000 -0.000137 0.000284 -0.011373 0.003439 -0.000325 8 H -0.000001 0.000044 -0.000189 0.000142 0.000023 0.000017 9 H -0.000347 -0.000099 0.000006 0.000033 -0.000005 0.000005 10 C 0.056111 -0.014985 0.004134 0.053618 -0.005021 0.002427 11 O 0.010849 0.008889 -0.000076 0.000822 -0.000022 -0.000474 12 O 0.259652 0.000583 0.000046 -0.000013 -0.000007 -0.000008 13 H 0.376155 -0.000088 0.000002 0.000046 -0.000000 -0.000001 14 H -0.000088 0.437302 -0.000118 -0.010016 -0.000230 0.003436 15 H 0.000002 -0.000118 0.400823 0.008044 -0.005665 -0.003780 16 N 0.000046 -0.010016 0.008044 5.832508 0.468524 0.458876 17 O -0.000000 -0.000230 -0.005665 0.468524 7.775371 -0.047066 18 O -0.000001 0.003436 -0.003780 0.458876 -0.047066 7.801649 Mulliken charges: 1 1 C -0.220734 2 C -0.130266 3 C 0.457896 4 C -0.169835 5 C -0.273887 6 C 0.241783 7 H 0.199551 8 H 0.167847 9 H 0.196174 10 C 0.669414 11 O -0.501560 12 O -0.415028 13 H 0.358160 14 H 0.207362 15 H 0.295811 16 N 0.279911 17 O -0.170766 18 O -0.191834 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075076 2 C 0.077096 3 C 0.457896 4 C 0.026339 5 C -0.106040 6 C 0.441334 10 C 0.669414 11 O -0.501560 12 O -0.056867 16 N 0.279911 17 O -0.170766 18 O -0.191834 Electronic spatial extent (au): = 2216.4035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4694 Y= 7.7648 Z= 1.8658 Tot= 8.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6432 YY= -57.4394 ZZ= -61.8060 XY= 0.6967 XZ= 6.2757 YZ= -1.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6530 YY= -0.1432 ZZ= -4.5098 XY= 0.6967 XZ= 6.2757 YZ= -1.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.4032 YYY= 50.6269 ZZZ= 3.0142 XYY= 9.8791 XXY= 18.8769 XXZ= 2.6004 XZZ= 5.4377 YZZ= -4.7110 YYZ= -2.1960 XYZ= -2.3030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.4662 YYYY= -605.9616 ZZZZ= -75.0817 XXXY= 48.5914 XXXZ= 61.0675 YYYX= -19.0221 YYYZ= -11.0452 ZZZX= 6.2883 ZZZY= 0.8018 XXYY= -460.6213 XXZZ= -317.6216 YYZZ= -132.3426 XXYZ= 1.4852 YYXZ= 8.6695 ZZXY= -1.9755 N-N= 6.720411407151D+02 E-N=-2.793268822114D+03 KE= 6.235508879095D+02 B after Tr= 0.001549 -0.001898 -0.003196 Rot= 0.999998 0.001345 -0.000733 0.000871 Ang= 0.20 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 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 C,3,B9,4,A8,5,D7,0 O,10,B10,3,A9,4,D8,0 O,10,B11,3,A10,4,D9,0 H,12,B12,10,A11,3,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 N,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 O,16,B17,1,A16,2,D15,0 Variables: B1=1.46528893 B2=1.36322774 B3=1.41311795 B4=1.40438772 B5=1.4686332 B6=1.08147636 B7=1.08069153 B8=1.08281361 B9=1.50404852 B10=1.20435282 B11=1.33391986 B12=0.97249154 B13=1.08202343 B14=1.11642654 B15=1.55130741 B16=1.21093095 B17=1.21106993 A1=119.65088539 A2=119.38106418 A3=122.6822109 A4=118.01282222 A5=118.20286372 A6=120.54020866 A7=118.80739444 A8=122.27550865 A9=122.87535721 A10=111.92811927 A11=109.09362288 A12=119.11793568 A13=102.78166366 A14=114.0711244 A15=116.25037549 A16=116.44860404 D1=6.50390301 D2=-0.63460078 D3=-11.86662632 D4=-171.88647218 D5=176.30960571 D6=-177.81567914 D7=-178.35797166 D8=178.82649544 D9=-1.30573216 D10=-179.94830027 D11=171.77940866 D12=100.87427764 D13=-150.1655368 D14=162.31385759 D15=-19.3164391 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (H2O)\\1,1\C,0. 0120079595,0.0025062865,0.0107949018\C,0.0431362266,0.0071889284,1.475 7456726\C,1.2419082624,0.0047247148,2.1248445995\C,2.4346239597,0.1371 888862,1.3786644263\C,2.4442341349,0.2600948294,-0.0203018465\C,1.2669 428983,0.2619705705,-0.7066310954\H,1.2248972709,0.3919144909,-1.77944 88202\H,3.3829417048,0.3898910328,-0.5397970086\H,3.3762256825,0.17338 93804,1.9121070572\C,1.2399549619,-0.0900437329,3.6259032485\O,0.22893 57858,-0.1824888455,4.2737920098\O,2.4752626517,-0.0615753703,4.128443 4472\H,2.4260075837,-0.1259288432,5.0975525009\H,-0.8890528577,-0.0475 617854,2.0223722157\H,-0.2026866849,-1.0666799345,-0.2282767342\N,-1.2 27132355,0.7099219647,-0.5980145959\O,-1.1446037927,1.0253266861,-1.76 42318426\O,-2.1789028068,0.8574896163,0.136183717\\Version=ES64L-G16Re vC.01\State=1-A\HF=-625.8767488\RMSD=8.315e-09\RMSF=1.038e-05\Dipole=3 .0526148,-0.9421706,-0.7804529\Quadrupole=0.8425686,-4.6083217,3.76575 3,2.3521989,1.8982304,2.6477959\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 1 hours 46 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 47.0 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:13:39 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-1704971/262266/Gau-39395.chk" ---------------------------------------------------------- C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (H2O) ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0120079595,0.0025062865,0.0107949018 C,0,0.0431362266,0.0071889284,1.4757456726 C,0,1.2419082624,0.0047247148,2.1248445995 C,0,2.4346239597,0.1371888862,1.3786644263 C,0,2.4442341349,0.2600948294,-0.0203018465 C,0,1.2669428983,0.2619705705,-0.7066310954 H,0,1.2248972709,0.3919144909,-1.7794488202 H,0,3.3829417048,0.3898910328,-0.5397970086 H,0,3.3762256825,0.1733893804,1.9121070572 C,0,1.2399549619,-0.0900437329,3.6259032485 O,0,0.2289357858,-0.1824888455,4.2737920098 O,0,2.4752626517,-0.0615753703,4.1284434472 H,0,2.4260075837,-0.1259288432,5.0975525009 H,0,-0.8890528577,-0.0475617854,2.0223722157 H,0,-0.2026866849,-1.0666799345,-0.2282767342 N,0,-1.227132355,0.7099219647,-0.5980145959 O,0,-1.1446037927,1.0253266861,-1.7642318426 O,0,-2.1789028068,0.8574896163,0.136183717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4653 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4686 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1164 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5513 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3632 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.082 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4131 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.504 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4044 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3627 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2044 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3339 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9725 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2109 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2111 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0128 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 102.7817 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.0711 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 103.233 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 114.2217 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 101.4826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6509 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.1179 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.1283 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.3811 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.3056 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 122.2755 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6822 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.4869 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8074 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7293 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.6899 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.5402 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.468 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.2029 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.2327 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 122.8754 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 111.9281 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 125.1964 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.0936 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 116.2504 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 116.4486 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 127.2776 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -11.8666 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.7794 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 100.8743 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -75.4797 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -150.1655 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 33.4805 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 11.6047 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -171.8865 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -100.8859 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 75.6229 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 149.8434 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -33.6478 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) 162.3139 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) -19.3164 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 22.4047 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -159.2256 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -87.9311 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 90.4387 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 6.5039 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -175.6823 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -177.2172 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,10) 0.5965 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.6346 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 177.5801 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -178.358 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.1433 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,11) 1.0797 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,12) -179.0525 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) 178.8265 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,12) -1.3057 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.3936 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) 178.0893 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -177.8157 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) -0.1199 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -6.0146 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 177.6229 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 176.3096 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -0.0529 calculate D2E/DX2 analytically ! ! D39 D(3,10,12,13) -179.9483 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -0.0842 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 0.012008 0.002506 0.010795 2 6 0 0.043136 0.007189 1.475746 3 6 0 1.241908 0.004725 2.124845 4 6 0 2.434624 0.137189 1.378664 5 6 0 2.444234 0.260095 -0.020302 6 6 0 1.266943 0.261971 -0.706631 7 1 0 1.224897 0.391914 -1.779449 8 1 0 3.382942 0.389891 -0.539797 9 1 0 3.376226 0.173389 1.912107 10 6 0 1.239955 -0.090044 3.625903 11 8 0 0.228936 -0.182489 4.273792 12 8 0 2.475263 -0.061575 4.128443 13 1 0 2.426008 -0.125929 5.097553 14 1 0 -0.889053 -0.047562 2.022372 15 1 0 -0.202687 -1.066680 -0.228277 16 7 0 -1.227132 0.709922 -0.598015 17 8 0 -1.144604 1.025327 -1.764232 18 8 0 -2.178903 0.857490 0.136184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465289 0.000000 3 C 2.445785 1.363228 0.000000 4 C 2.785368 2.396985 1.413118 0.000000 5 C 2.446026 2.840315 2.472338 1.404388 0.000000 6 C 1.468633 2.515032 2.843248 2.393221 1.362742 7 H 2.197205 3.484374 3.923482 3.391460 2.144471 8 H 3.437501 3.919588 3.439868 2.154915 1.080692 9 H 3.868094 3.365638 2.151515 1.082814 2.147168 10 C 3.819087 2.462723 1.504049 2.555181 3.855865 11 O 4.272520 2.810616 2.383094 3.653631 4.852079 12 O 4.798621 3.599552 2.353713 2.757253 4.161313 13 H 5.631962 4.337428 3.202523 3.728194 5.132424 14 H 2.204736 1.082023 2.134064 3.390475 3.921476 15 H 1.116427 2.029117 2.961747 3.314659 2.968126 16 N 1.551307 2.531383 3.742650 4.200446 3.743665 17 O 2.352580 3.597886 4.675680 4.845354 4.062835 18 O 2.355166 2.730365 4.047707 4.831896 4.664200 6 7 8 9 10 6 C 0.000000 7 H 1.081476 0.000000 8 H 2.126417 2.488754 0.000000 9 H 3.363735 4.278265 2.461453 0.000000 10 C 4.346895 5.426817 4.709118 2.751390 0.000000 11 O 5.106821 6.161461 5.783253 3.950904 1.204353 12 O 4.994263 6.055762 4.777046 2.403974 1.333920 13 H 5.931479 7.000284 5.741211 3.337599 1.890439 14 H 3.491645 4.372158 5.000601 4.272421 2.665669 15 H 2.038123 2.563519 3.882702 4.350589 4.229626 16 N 2.536310 2.740322 4.621536 5.270625 4.956606 17 O 2.741676 2.452749 4.733042 5.888902 5.998644 18 O 3.597059 3.933480 5.622252 5.872082 4.976399 11 12 13 14 15 11 O 0.000000 12 O 2.254269 0.000000 13 H 2.347106 0.972492 0.000000 14 H 2.517339 3.969175 4.522444 0.000000 15 H 4.608331 5.211781 6.013277 2.564200 0.000000 16 N 5.162464 6.053292 6.817885 2.748546 2.083869 17 O 6.308975 7.000601 7.820405 3.943953 2.760952 18 O 4.898882 6.200329 6.840138 2.457751 2.782210 16 17 18 16 N 0.000000 17 O 1.210931 0.000000 18 O 1.211070 2.170144 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243419 0.131514 0.428446 2 6 0 -0.028064 -0.574542 0.249874 3 6 0 -1.174936 0.138369 0.063237 4 6 0 -1.101725 1.540874 -0.093358 5 6 0 0.112033 2.246158 -0.052480 6 6 0 1.280194 1.570480 0.137055 7 1 0 2.240581 2.067721 0.137787 8 1 0 0.115294 3.315466 -0.208889 9 1 0 -2.017147 2.088138 -0.280414 10 6 0 -2.475878 -0.612029 -0.018101 11 8 0 -2.548189 -1.809043 0.093228 12 8 0 -3.510390 0.205092 -0.221665 13 1 0 -4.327165 -0.320843 -0.266508 14 1 0 -0.046678 -1.653558 0.328305 15 1 0 1.395549 0.090609 1.533702 16 7 0 2.480136 -0.653187 -0.082759 17 8 0 3.486892 -0.005787 -0.266256 18 8 0 2.340232 -1.847781 -0.224395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8540642 0.5937104 0.4570134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0411407151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. 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 1.243419 0.131514 0.428446 2 C 2 1.9255 1.100 -0.028064 -0.574542 0.249874 3 C 3 1.9255 1.100 -1.174936 0.138369 0.063237 4 C 4 1.9255 1.100 -1.101725 1.540874 -0.093358 5 C 5 1.9255 1.100 0.112033 2.246158 -0.052480 6 C 6 1.9255 1.100 1.280194 1.570480 0.137055 7 H 7 1.4430 1.100 2.240581 2.067721 0.137787 8 H 8 1.4430 1.100 0.115294 3.315466 -0.208889 9 H 9 1.4430 1.100 -2.017147 2.088138 -0.280414 10 C 10 1.9255 1.100 -2.475878 -0.612029 -0.018101 11 O 11 1.7500 1.100 -2.548189 -1.809043 0.093228 12 O 12 1.7500 1.100 -3.510390 0.205092 -0.221665 13 H 13 1.4430 1.100 -4.327165 -0.320843 -0.266508 14 H 14 1.4430 1.100 -0.046678 -1.653558 0.328305 15 H 15 1.4430 1.100 1.395549 0.090609 1.533702 16 N 16 1.8300 1.100 2.480136 -0.653187 -0.082759 17 O 17 1.7500 1.100 3.486892 -0.005787 -0.266256 18 O 18 1.7500 1.100 2.340232 -1.847781 -0.224395 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.74D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262266/Gau-39395.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7873200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 528 279. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-14 for 524 490. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876748803 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 360 NOA= 43 NOB= 43 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.18378329D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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 canonical form, NReq=2139776441. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.39D-14 1.75D-09 XBig12= 1.73D+02 5.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.39D-14 1.75D-09 XBig12= 7.02D+01 2.82D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 8.35D-01 1.12D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 6.04D-03 1.25D-02. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 2.27D-05 7.03D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 4.11D-08 1.60D-05. 22 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 6.19D-11 8.19D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 8.96D-14 3.76D-08. 1 vectors produced by pass 8 Test12= 2.39D-14 1.75D-09 XBig12= 1.36D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 350 with 57 vectors. Isotropic polarizability for W= 0.000000 134.81 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21741 -19.21738 -19.20998 -19.15551 -14.61111 Alpha occ. eigenvalues -- -10.35463 -10.31463 -10.29344 -10.29146 -10.28731 Alpha occ. eigenvalues -- -10.26929 -10.25265 -1.29606 -1.15414 -1.12730 Alpha occ. eigenvalues -- -1.06702 -0.96280 -0.87640 -0.85243 -0.75969 Alpha occ. eigenvalues -- -0.72978 -0.67850 -0.65748 -0.61983 -0.60931 Alpha occ. eigenvalues -- -0.57933 -0.57613 -0.56086 -0.54205 -0.52605 Alpha occ. eigenvalues -- -0.51987 -0.50407 -0.49448 -0.45570 -0.45363 Alpha occ. eigenvalues -- -0.42789 -0.40929 -0.37511 -0.36902 -0.36465 Alpha occ. eigenvalues -- -0.36032 -0.34241 -0.33088 Alpha virt. eigenvalues -- -0.19240 -0.12058 -0.11017 -0.03354 -0.01347 Alpha virt. eigenvalues -- 0.00542 0.01722 0.02638 0.03381 0.03718 Alpha virt. eigenvalues -- 0.04218 0.04653 0.06221 0.06644 0.07052 Alpha virt. eigenvalues -- 0.07386 0.08070 0.09155 0.11115 0.11299 Alpha virt. eigenvalues -- 0.11587 0.12036 0.12165 0.12641 0.13592 Alpha virt. eigenvalues -- 0.14796 0.14885 0.15432 0.15649 0.15989 Alpha virt. eigenvalues -- 0.16685 0.17114 0.17367 0.17814 0.18529 Alpha virt. eigenvalues -- 0.18707 0.19028 0.20023 0.20761 0.21562 Alpha virt. eigenvalues -- 0.22050 0.22718 0.23025 0.23599 0.23702 Alpha virt. eigenvalues -- 0.24670 0.25019 0.25531 0.26167 0.26727 Alpha virt. eigenvalues -- 0.27257 0.27594 0.28698 0.29027 0.30078 Alpha virt. eigenvalues -- 0.30132 0.30691 0.31832 0.33010 0.33813 Alpha virt. eigenvalues -- 0.34663 0.36517 0.37117 0.38039 0.38359 Alpha virt. eigenvalues -- 0.39850 0.41086 0.42361 0.42792 0.43915 Alpha virt. eigenvalues -- 0.44951 0.46567 0.47129 0.48629 0.49101 Alpha virt. eigenvalues -- 0.49767 0.51676 0.52194 0.52570 0.52946 Alpha virt. eigenvalues -- 0.55147 0.55586 0.56123 0.57400 0.58895 Alpha virt. eigenvalues -- 0.59186 0.59836 0.62003 0.62424 0.63121 Alpha virt. eigenvalues -- 0.63367 0.64864 0.65827 0.66115 0.67461 Alpha virt. eigenvalues -- 0.69025 0.70124 0.72057 0.73873 0.74870 Alpha virt. eigenvalues -- 0.77040 0.78151 0.79077 0.80459 0.81771 Alpha virt. eigenvalues -- 0.82632 0.83804 0.84711 0.85139 0.88015 Alpha virt. eigenvalues -- 0.90068 0.92576 0.93980 0.95848 0.97008 Alpha virt. eigenvalues -- 0.97789 1.01223 1.02210 1.02380 1.03499 Alpha virt. eigenvalues -- 1.04357 1.05190 1.06310 1.07234 1.08042 Alpha virt. eigenvalues -- 1.09147 1.10257 1.11282 1.11802 1.12888 Alpha virt. eigenvalues -- 1.14135 1.15204 1.15666 1.17512 1.18074 Alpha virt. eigenvalues -- 1.21178 1.21891 1.22411 1.24439 1.25685 Alpha virt. eigenvalues -- 1.26475 1.28254 1.29158 1.30196 1.30824 Alpha virt. eigenvalues -- 1.31339 1.35412 1.39373 1.40495 1.41107 Alpha virt. eigenvalues -- 1.44628 1.45446 1.47981 1.50249 1.50701 Alpha virt. eigenvalues -- 1.52665 1.54424 1.55682 1.57541 1.58410 Alpha virt. eigenvalues -- 1.60204 1.62070 1.65138 1.66786 1.68018 Alpha virt. eigenvalues -- 1.70124 1.71059 1.75301 1.76924 1.77602 Alpha virt. eigenvalues -- 1.79344 1.82725 1.83388 1.85230 1.87981 Alpha virt. eigenvalues -- 1.88930 1.92219 1.97757 2.00268 2.01390 Alpha virt. eigenvalues -- 2.02545 2.08428 2.14702 2.15406 2.17723 Alpha virt. eigenvalues -- 2.22731 2.25163 2.27339 2.31342 2.32185 Alpha virt. eigenvalues -- 2.37412 2.46068 2.48477 2.49571 2.51579 Alpha virt. eigenvalues -- 2.54038 2.55023 2.56141 2.59507 2.63064 Alpha virt. eigenvalues -- 2.64122 2.68645 2.69382 2.70444 2.72282 Alpha virt. eigenvalues -- 2.73104 2.74572 2.77828 2.79747 2.83301 Alpha virt. eigenvalues -- 2.87717 2.89477 2.93687 2.97055 2.98075 Alpha virt. eigenvalues -- 3.00774 3.07271 3.10632 3.12627 3.13295 Alpha virt. eigenvalues -- 3.14302 3.17892 3.22065 3.22997 3.24889 Alpha virt. eigenvalues -- 3.30848 3.31546 3.34681 3.35968 3.38666 Alpha virt. eigenvalues -- 3.39555 3.41200 3.41582 3.44461 3.46341 Alpha virt. eigenvalues -- 3.48982 3.49954 3.51996 3.53284 3.55466 Alpha virt. eigenvalues -- 3.56655 3.58564 3.62271 3.63110 3.66392 Alpha virt. eigenvalues -- 3.67836 3.70439 3.70864 3.72582 3.75710 Alpha virt. eigenvalues -- 3.77193 3.80935 3.82511 3.85476 3.89112 Alpha virt. eigenvalues -- 3.93638 3.98523 4.03074 4.04378 4.09532 Alpha virt. eigenvalues -- 4.22377 4.35781 4.45403 4.48046 4.55277 Alpha virt. eigenvalues -- 4.67460 4.73536 4.80161 4.82461 4.92574 Alpha virt. eigenvalues -- 4.93634 4.96775 4.99578 5.00425 5.01501 Alpha virt. eigenvalues -- 5.06855 5.09283 5.23501 5.28513 5.37603 Alpha virt. eigenvalues -- 5.50196 5.85387 5.91349 6.11242 6.28844 Alpha virt. eigenvalues -- 6.67912 6.70907 6.72053 6.75858 6.77443 Alpha virt. eigenvalues -- 6.77878 6.84135 6.88759 6.92559 6.93042 Alpha virt. eigenvalues -- 6.98323 6.98826 7.05149 7.11800 7.15375 Alpha virt. eigenvalues -- 7.20132 7.21142 7.22337 7.28937 7.33727 Alpha virt. eigenvalues -- 23.64419 23.85265 23.89711 23.92217 23.99114 Alpha virt. eigenvalues -- 24.09873 24.21870 35.48482 49.89042 49.90310 Alpha virt. eigenvalues -- 49.97151 50.01851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.340957 -4.282017 0.606955 -0.345343 1.173048 -1.944177 2 C -4.282017 12.944803 -2.529871 -1.591220 -0.708094 0.372952 3 C 0.606955 -2.529871 8.170010 0.399524 0.422064 -0.435974 4 C -0.345343 -1.591220 0.399524 9.156388 -1.636713 -0.020029 5 C 1.173048 -0.708094 0.422064 -1.636713 7.736550 -0.660074 6 C -1.944177 0.372952 -0.435974 -0.020029 -0.660074 7.486275 7 H -0.023842 0.004251 -0.002285 0.006357 -0.040534 0.418320 8 H 0.013533 -0.002505 0.022178 -0.062727 0.432256 -0.049784 9 H 0.005812 -0.026321 -0.079596 0.468428 -0.036990 0.013990 10 C -1.117549 1.351791 -1.129033 -0.133440 -0.484977 0.389509 11 O 0.097569 -0.089801 -0.003506 0.012319 0.017365 -0.008777 12 O 0.016654 -0.064892 0.227416 -0.087616 0.088126 -0.009279 13 H -0.001281 0.032588 -0.056949 -0.023241 -0.012731 0.001076 14 H 0.008784 0.425802 -0.061266 -0.004022 -0.006029 0.004786 15 H 0.359939 -0.011903 -0.011335 -0.008946 -0.001014 -0.026063 16 N -0.372703 0.346772 -0.164950 0.023787 -0.135180 0.221153 17 O -0.073945 -0.114545 0.004087 0.008370 0.133473 0.023986 18 O -0.241657 0.072474 0.164635 0.007959 -0.006658 -0.019673 7 8 9 10 11 12 1 C -0.023842 0.013533 0.005812 -1.117549 0.097569 0.016654 2 C 0.004251 -0.002505 -0.026321 1.351791 -0.089801 -0.064892 3 C -0.002285 0.022178 -0.079596 -1.129033 -0.003506 0.227416 4 C 0.006357 -0.062727 0.468428 -0.133440 0.012319 -0.087616 5 C -0.040534 0.432256 -0.036990 -0.484977 0.017365 0.088126 6 C 0.418320 -0.049784 0.013990 0.389509 -0.008777 -0.009279 7 H 0.450252 -0.004259 -0.000146 0.000450 0.000001 -0.000005 8 H -0.004259 0.485591 -0.003777 0.001608 0.000002 0.000002 9 H -0.000146 -0.003777 0.456689 -0.003735 -0.000054 0.009933 10 C 0.000450 0.001608 -0.003735 5.970580 0.297991 0.091107 11 O 0.000001 0.000002 -0.000054 0.297991 8.225569 -0.067106 12 O -0.000005 0.000002 0.009933 0.091107 -0.067106 7.950435 13 H 0.000000 -0.000001 -0.000347 0.056111 0.010849 0.259652 14 H -0.000137 0.000044 -0.000099 -0.014985 0.008889 0.000583 15 H 0.000284 -0.000189 0.000006 0.004134 -0.000076 0.000046 16 N -0.011373 0.000142 0.000033 0.053618 0.000822 -0.000013 17 O 0.003439 0.000023 -0.000005 -0.005021 -0.000022 -0.000007 18 O -0.000325 0.000017 0.000005 0.002427 -0.000474 -0.000008 13 14 15 16 17 18 1 C -0.001281 0.008784 0.359939 -0.372703 -0.073945 -0.241657 2 C 0.032588 0.425802 -0.011903 0.346772 -0.114545 0.072474 3 C -0.056949 -0.061266 -0.011335 -0.164950 0.004087 0.164635 4 C -0.023241 -0.004022 -0.008946 0.023787 0.008370 0.007959 5 C -0.012731 -0.006029 -0.001014 -0.135180 0.133473 -0.006658 6 C 0.001076 0.004786 -0.026063 0.221153 0.023986 -0.019673 7 H 0.000000 -0.000137 0.000284 -0.011373 0.003439 -0.000325 8 H -0.000001 0.000044 -0.000189 0.000142 0.000023 0.000017 9 H -0.000347 -0.000099 0.000006 0.000033 -0.000005 0.000005 10 C 0.056111 -0.014985 0.004134 0.053618 -0.005021 0.002427 11 O 0.010849 0.008889 -0.000076 0.000822 -0.000022 -0.000474 12 O 0.259652 0.000583 0.000046 -0.000013 -0.000007 -0.000008 13 H 0.376155 -0.000088 0.000002 0.000046 -0.000000 -0.000001 14 H -0.000088 0.437302 -0.000118 -0.010017 -0.000230 0.003436 15 H 0.000002 -0.000118 0.400823 0.008044 -0.005665 -0.003780 16 N 0.000046 -0.010017 0.008044 5.832509 0.468523 0.458876 17 O -0.000000 -0.000230 -0.005665 0.468523 7.775370 -0.047066 18 O -0.000001 0.003436 -0.003780 0.458876 -0.047066 7.801648 Mulliken charges: 1 1 C -0.220735 2 C -0.130266 3 C 0.457897 4 C -0.169835 5 C -0.273886 6 C 0.241782 7 H 0.199551 8 H 0.167847 9 H 0.196174 10 C 0.669415 11 O -0.501560 12 O -0.415028 13 H 0.358160 14 H 0.207362 15 H 0.295811 16 N 0.279911 17 O -0.170765 18 O -0.191833 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075076 2 C 0.077096 3 C 0.457897 4 C 0.026339 5 C -0.106040 6 C 0.441333 10 C 0.669415 11 O -0.501560 12 O -0.056868 16 N 0.279911 17 O -0.170765 18 O -0.191833 APT charges: 1 1 C -0.229978 2 C 0.209932 3 C -0.475653 4 C 0.630036 5 C -0.421643 6 C 0.231586 7 H 0.165385 8 H 0.117295 9 H 0.155612 10 C 1.652462 11 O -0.977563 12 O -0.947374 13 H 0.404649 14 H 0.192107 15 H 0.256725 16 N 1.736517 17 O -0.856053 18 O -0.844042 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026746 2 C 0.402039 3 C -0.475653 4 C 0.785649 5 C -0.304348 6 C 0.396971 10 C 1.652462 11 O -0.977563 12 O -0.542724 16 N 1.736517 17 O -0.856053 18 O -0.844042 Electronic spatial extent (au): = 2216.4035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4694 Y= 7.7648 Z= 1.8658 Tot= 8.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6432 YY= -57.4394 ZZ= -61.8060 XY= 0.6967 XZ= 6.2757 YZ= -1.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6530 YY= -0.1432 ZZ= -4.5098 XY= 0.6967 XZ= 6.2757 YZ= -1.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.4031 YYY= 50.6269 ZZZ= 3.0142 XYY= 9.8791 XXY= 18.8769 XXZ= 2.6004 XZZ= 5.4377 YZZ= -4.7110 YYZ= -2.1960 XYZ= -2.3030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.4661 YYYY= -605.9616 ZZZZ= -75.0817 XXXY= 48.5914 XXXZ= 61.0675 YYYX= -19.0221 YYYZ= -11.0452 ZZZX= 6.2883 ZZZY= 0.8018 XXYY= -460.6213 XXZZ= -317.6216 YYZZ= -132.3426 XXYZ= 1.4852 YYXZ= 8.6694 ZZXY= -1.9755 N-N= 6.720411407151D+02 E-N=-2.793268824794D+03 KE= 6.235508885995D+02 Exact polarizability: 177.512 1.055 155.873 3.491 -4.530 71.030 Approx polarizability: 208.024 6.665 208.015 6.024 -8.161 88.985 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.6671 -0.0005 0.0004 0.0008 5.4008 16.0607 Low frequencies --- 39.7663 50.3747 107.1783 Diagonal vibrational polarizability: 49.1751690 35.2955892 48.3989658 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 -- 38.6400 50.3307 107.1439 Red. masses -- 14.6416 9.5254 6.5860 Frc consts -- 0.0129 0.0142 0.0445 IR Inten -- 1.1541 0.4172 4.5069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.03 -0.05 0.03 0.09 0.21 2 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.01 0.09 0.36 3 6 0.00 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.05 0.15 4 6 -0.00 0.02 0.09 -0.01 -0.00 -0.10 0.03 0.03 -0.04 5 6 -0.00 0.02 0.10 -0.00 -0.01 -0.21 0.03 0.03 -0.07 6 6 0.00 0.01 0.05 -0.00 0.00 -0.17 0.03 0.05 0.03 7 1 -0.00 0.02 0.06 -0.00 -0.00 -0.21 0.03 0.05 -0.06 8 1 -0.01 0.03 0.17 -0.00 -0.02 -0.30 0.04 0.01 -0.22 9 1 -0.01 0.03 0.14 -0.02 -0.01 -0.09 0.04 0.00 -0.18 10 6 0.01 0.01 -0.09 -0.01 -0.00 0.00 0.09 -0.03 -0.02 11 8 0.04 -0.02 -0.36 0.05 -0.04 -0.37 0.18 -0.05 -0.16 12 8 -0.02 0.04 0.18 -0.07 0.04 0.50 0.04 -0.10 -0.06 13 1 -0.01 0.03 0.11 -0.06 0.02 0.49 0.09 -0.16 -0.23 14 1 0.02 0.00 -0.11 -0.00 0.02 0.03 -0.01 0.10 0.51 15 1 -0.03 -0.02 -0.00 -0.05 0.13 -0.04 0.24 0.15 0.17 16 7 -0.01 -0.02 0.02 0.02 -0.00 0.08 -0.11 -0.01 -0.02 17 8 -0.15 0.04 -0.54 0.08 -0.04 0.29 -0.07 -0.10 -0.13 18 8 0.13 -0.11 0.61 -0.03 0.02 -0.04 -0.26 0.02 -0.10 4 5 6 A A A Frequencies -- 139.0867 161.2123 258.8825 Red. masses -- 4.9765 5.0046 6.1501 Frc consts -- 0.0567 0.0766 0.2428 IR Inten -- 5.3964 0.7360 7.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.19 -0.03 0.01 0.00 -0.07 -0.15 0.04 2 6 -0.00 0.08 -0.12 -0.02 0.06 -0.20 -0.16 0.01 0.05 3 6 -0.03 0.09 0.06 0.00 0.08 -0.21 -0.09 0.15 0.10 4 6 -0.06 0.11 0.27 0.04 0.08 -0.20 0.06 0.14 0.04 5 6 -0.04 0.08 0.08 0.05 0.06 0.07 0.17 -0.03 -0.10 6 6 0.00 0.06 -0.22 0.02 0.05 0.22 0.07 -0.17 -0.03 7 1 0.01 0.04 -0.38 0.01 0.06 0.47 0.13 -0.30 -0.09 8 1 -0.05 0.10 0.16 0.08 0.08 0.18 0.33 -0.05 -0.21 9 1 -0.10 0.15 0.54 0.08 0.10 -0.34 0.11 0.25 0.07 10 6 0.03 -0.01 0.01 0.05 -0.00 -0.02 -0.06 0.08 0.03 11 8 0.15 -0.02 -0.00 0.20 -0.00 0.12 0.17 0.06 -0.02 12 8 -0.03 -0.12 -0.08 -0.07 -0.13 0.10 -0.20 -0.12 -0.04 13 1 0.03 -0.20 -0.14 -0.02 -0.21 0.30 -0.08 -0.30 -0.13 14 1 0.01 0.07 -0.20 -0.05 0.06 -0.28 -0.32 0.01 0.04 15 1 -0.06 0.17 -0.17 -0.14 -0.15 0.02 -0.07 -0.17 0.03 16 7 -0.02 -0.05 0.00 -0.06 -0.03 0.01 -0.00 -0.04 0.00 17 8 0.06 -0.15 0.09 -0.03 -0.08 -0.01 -0.13 0.16 0.03 18 8 -0.10 -0.05 0.08 -0.12 -0.02 0.02 0.23 -0.06 -0.06 7 8 9 A A A Frequencies -- 317.8363 357.4363 373.0688 Red. masses -- 7.2797 3.7805 4.5600 Frc consts -- 0.4333 0.2846 0.3739 IR Inten -- 3.1527 1.3662 7.8856 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 -0.01 -0.04 -0.04 -0.07 -0.05 -0.04 -0.01 2 6 -0.02 0.13 0.16 -0.05 -0.02 0.17 -0.02 -0.00 -0.07 3 6 -0.10 0.06 0.04 0.02 0.01 -0.13 -0.03 0.06 0.22 4 6 -0.05 0.04 -0.13 -0.06 0.01 -0.12 -0.16 0.01 -0.04 5 6 -0.05 0.05 0.11 -0.12 0.04 0.22 -0.17 -0.01 -0.15 6 6 0.01 0.10 0.08 -0.10 -0.04 -0.12 -0.19 0.02 0.15 7 1 -0.04 0.19 0.10 -0.09 -0.07 -0.34 -0.24 0.13 0.42 8 1 -0.07 0.07 0.19 -0.10 0.07 0.43 -0.13 -0.03 -0.29 9 1 -0.00 0.05 -0.38 -0.06 -0.05 -0.28 -0.19 -0.09 -0.16 10 6 -0.16 0.01 -0.00 0.07 0.04 -0.05 0.07 0.06 0.10 11 8 -0.14 0.00 -0.03 0.12 0.04 0.03 0.15 0.05 -0.03 12 8 -0.27 -0.11 -0.02 0.08 0.06 0.02 0.11 0.09 -0.02 13 1 -0.17 -0.26 -0.07 0.05 0.11 0.13 0.11 0.13 -0.30 14 1 -0.02 0.14 0.31 -0.16 0.01 0.51 -0.05 -0.02 -0.36 15 1 0.25 0.03 -0.04 0.08 0.12 -0.08 -0.04 -0.17 -0.02 16 7 0.22 -0.05 -0.08 -0.02 -0.07 -0.03 0.05 -0.07 -0.04 17 8 0.30 -0.17 -0.06 -0.06 0.02 0.04 0.05 -0.07 -0.00 18 8 0.15 -0.05 -0.01 0.10 -0.08 -0.02 0.09 -0.08 -0.02 10 11 12 A A A Frequencies -- 426.7138 476.7944 528.8583 Red. masses -- 3.6669 9.1189 5.2160 Frc consts -- 0.3934 1.2214 0.8595 IR Inten -- 21.5570 16.0603 14.6959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.24 -0.01 -0.12 -0.05 -0.08 -0.09 0.01 2 6 0.00 -0.01 -0.02 -0.03 -0.25 0.00 -0.19 0.05 -0.01 3 6 -0.02 0.01 0.24 0.03 -0.09 0.04 -0.11 0.13 -0.03 4 6 0.10 -0.04 -0.16 0.02 -0.16 -0.03 -0.06 0.20 -0.03 5 6 0.07 0.02 0.12 -0.04 -0.16 0.08 0.06 0.00 0.03 6 6 0.08 0.02 -0.01 -0.08 -0.21 -0.03 -0.04 -0.18 0.01 7 1 0.10 -0.01 0.07 -0.05 -0.27 -0.22 0.04 -0.32 -0.18 8 1 0.03 0.04 0.22 -0.01 -0.17 0.07 0.29 -0.00 -0.02 9 1 0.18 -0.07 -0.62 0.01 -0.23 -0.18 0.02 0.33 -0.08 10 6 -0.02 -0.03 0.13 -0.03 0.20 0.01 0.02 -0.15 0.03 11 8 -0.04 -0.05 -0.05 0.24 0.20 -0.00 -0.07 -0.17 0.01 12 8 0.03 -0.02 -0.00 -0.19 0.05 -0.02 0.21 0.01 0.03 13 1 0.06 -0.04 -0.46 -0.06 -0.15 -0.15 0.05 0.26 -0.09 14 1 0.06 -0.02 -0.12 -0.10 -0.23 0.10 -0.43 0.07 0.13 15 1 -0.06 0.03 -0.21 -0.10 -0.11 -0.03 -0.13 -0.18 0.01 16 7 -0.08 0.03 -0.06 0.08 0.20 0.01 0.07 0.10 -0.01 17 8 -0.06 0.05 0.07 0.24 -0.02 -0.07 0.16 -0.02 -0.05 18 8 -0.04 0.01 0.05 -0.22 0.25 0.10 -0.06 0.12 0.04 13 14 15 A A A Frequencies -- 583.8306 592.9275 619.1551 Red. masses -- 2.1749 1.3525 5.2508 Frc consts -- 0.4368 0.2802 1.1860 IR Inten -- 49.6475 57.8579 67.9143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.14 0.02 -0.00 0.04 -0.09 -0.08 0.03 2 6 -0.04 -0.03 0.10 0.01 0.03 -0.03 0.04 -0.22 0.00 3 6 -0.00 -0.02 -0.00 -0.02 0.02 0.11 0.20 0.03 0.05 4 6 0.03 -0.01 0.04 -0.02 -0.00 -0.02 0.10 0.12 -0.00 5 6 0.03 0.01 -0.09 -0.01 -0.02 0.05 -0.03 0.29 -0.03 6 6 0.00 0.02 0.09 0.01 -0.02 -0.04 -0.19 -0.01 -0.01 7 1 -0.00 0.03 0.40 0.01 -0.02 -0.20 -0.08 -0.21 -0.07 8 1 -0.00 0.02 0.01 0.01 -0.04 -0.06 0.09 0.29 -0.12 9 1 0.00 0.02 0.29 0.02 -0.03 -0.30 -0.01 -0.09 -0.07 10 6 -0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.14 0.07 0.02 11 8 0.02 -0.01 -0.01 0.00 -0.00 -0.01 -0.19 0.09 -0.04 12 8 0.01 0.00 -0.05 0.01 -0.00 -0.06 0.02 -0.17 0.01 13 1 -0.09 0.10 0.70 -0.10 0.09 0.85 0.25 -0.55 0.20 14 1 -0.06 -0.02 0.30 0.04 0.01 -0.28 -0.08 -0.22 -0.05 15 1 0.13 -0.10 -0.16 -0.02 0.03 0.05 -0.04 0.00 0.02 16 7 -0.03 0.03 -0.16 0.01 -0.01 0.04 0.01 0.00 0.01 17 8 0.02 0.00 0.06 -0.00 0.00 -0.01 0.02 -0.03 -0.01 18 8 -0.01 0.01 0.07 -0.00 0.00 -0.02 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 655.5047 689.3506 769.5231 Red. masses -- 5.4182 2.3938 5.2394 Frc consts -- 1.3717 0.6702 1.8280 IR Inten -- 105.1456 111.0380 27.1669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.08 0.03 0.01 -0.01 -0.13 0.05 -0.00 0.13 2 6 -0.13 -0.18 -0.01 0.00 0.01 0.02 0.05 0.00 -0.11 3 6 -0.07 -0.10 0.03 0.01 0.03 -0.01 0.04 -0.03 -0.17 4 6 0.19 -0.06 0.02 -0.03 0.01 -0.04 -0.00 0.00 -0.05 5 6 0.06 0.24 -0.01 -0.01 -0.06 -0.04 -0.01 0.04 0.03 6 6 0.01 0.16 -0.03 0.02 -0.02 -0.01 -0.01 0.01 0.02 7 1 0.13 -0.07 0.00 -0.04 0.10 0.51 0.01 -0.02 -0.45 8 1 -0.12 0.24 -0.02 -0.02 0.01 0.40 -0.00 0.02 -0.08 9 1 0.17 -0.11 0.01 -0.06 0.07 0.29 -0.05 0.01 0.19 10 6 -0.14 -0.08 0.02 0.02 0.03 0.10 -0.08 0.03 0.49 11 8 0.14 -0.11 0.02 -0.02 0.02 -0.04 0.03 -0.03 -0.13 12 8 -0.03 0.12 -0.03 0.02 -0.03 -0.03 -0.01 0.01 -0.13 13 1 -0.26 0.47 0.04 0.04 -0.08 0.20 -0.09 0.10 0.24 14 1 -0.01 -0.18 0.04 -0.07 0.03 0.33 -0.03 0.04 0.42 15 1 -0.37 0.19 0.05 -0.36 0.27 -0.05 0.08 -0.34 0.09 16 7 0.01 0.00 0.13 0.06 -0.03 0.22 -0.02 -0.00 -0.09 17 8 0.04 -0.10 -0.07 -0.01 0.01 -0.07 -0.01 0.01 0.03 18 8 0.10 0.02 -0.07 -0.02 0.01 -0.07 -0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 780.0539 813.9369 863.1618 Red. masses -- 4.2334 1.7152 6.4872 Frc consts -- 1.5177 0.6695 2.8477 IR Inten -- 3.0740 49.0397 72.4037 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.13 0.00 -0.03 0.01 0.12 -0.13 0.05 0.13 2 6 0.11 -0.06 0.03 -0.01 -0.00 0.01 -0.21 -0.02 -0.02 3 6 0.08 0.02 0.03 -0.01 -0.00 0.00 -0.15 -0.04 -0.01 4 6 -0.01 0.13 -0.03 0.01 0.00 -0.05 0.08 -0.13 -0.00 5 6 -0.01 0.15 -0.04 0.02 -0.02 -0.02 0.01 0.00 -0.01 6 6 -0.10 -0.07 -0.05 -0.00 -0.05 -0.12 0.09 0.12 -0.09 7 1 -0.16 0.03 0.31 -0.04 0.03 0.44 0.07 0.16 0.11 8 1 0.16 0.20 0.27 -0.02 0.07 0.63 -0.35 0.05 0.33 9 1 -0.08 0.05 0.05 -0.01 0.05 0.16 0.11 -0.05 0.07 10 6 -0.12 -0.10 -0.03 0.00 0.01 0.04 0.05 0.06 0.02 11 8 0.06 -0.12 0.03 -0.00 0.01 -0.01 -0.02 0.08 -0.01 12 8 -0.11 0.10 -0.02 0.01 -0.01 -0.01 0.11 -0.07 0.02 13 1 -0.29 0.39 -0.09 0.02 -0.02 0.00 0.19 -0.20 0.04 14 1 0.04 -0.08 -0.22 0.04 -0.03 -0.42 -0.28 -0.04 -0.28 15 1 0.40 0.12 -0.03 0.24 0.27 0.08 0.20 -0.11 0.04 16 7 0.11 -0.07 0.02 -0.07 0.05 -0.06 0.26 -0.15 -0.08 17 8 -0.01 0.15 0.01 0.01 -0.06 0.01 0.09 0.26 0.01 18 8 -0.14 -0.07 0.01 0.06 0.04 0.02 -0.20 -0.16 0.03 22 23 24 A A A Frequencies -- 925.8032 942.9932 1017.1970 Red. masses -- 2.7288 1.8142 3.9598 Frc consts -- 1.3780 0.9505 2.4140 IR Inten -- 119.5254 25.1435 17.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.06 -0.06 0.05 0.06 0.16 -0.14 -0.04 2 6 -0.08 -0.14 -0.08 0.08 0.09 -0.10 -0.08 0.22 0.01 3 6 -0.03 0.02 0.08 0.02 0.00 0.12 -0.05 0.03 -0.04 4 6 -0.07 0.03 -0.06 0.05 -0.04 -0.06 0.26 -0.18 0.06 5 6 -0.02 0.02 -0.03 0.01 0.01 -0.05 -0.04 0.07 -0.03 6 6 0.12 0.15 -0.04 -0.06 -0.06 -0.00 -0.17 -0.03 0.00 7 1 0.02 0.38 -0.14 -0.02 -0.16 -0.16 -0.25 0.09 -0.07 8 1 -0.19 0.07 0.26 -0.02 0.09 0.49 -0.31 0.08 0.01 9 1 -0.11 0.05 0.13 -0.02 -0.05 0.26 0.26 -0.21 0.04 10 6 0.01 -0.00 -0.06 0.01 -0.02 -0.07 -0.04 0.01 0.01 11 8 -0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.00 12 8 0.02 -0.01 0.01 -0.02 0.01 0.01 0.04 -0.03 0.01 13 1 0.01 0.00 0.01 -0.02 0.01 0.01 0.00 0.03 -0.01 14 1 -0.48 -0.12 0.34 0.14 0.14 0.51 -0.46 0.23 -0.19 15 1 0.04 -0.43 0.05 -0.35 -0.36 0.08 0.29 -0.22 -0.07 16 7 -0.06 0.04 0.02 0.01 -0.01 -0.04 -0.03 0.02 0.07 17 8 -0.02 -0.03 0.00 0.00 0.01 0.01 -0.03 -0.04 -0.01 18 8 0.02 0.03 0.00 -0.01 -0.02 0.01 0.02 0.05 -0.01 25 26 27 A A A Frequencies -- 1028.7300 1059.1832 1075.7586 Red. masses -- 1.4270 1.4731 1.4370 Frc consts -- 0.8898 0.9737 0.9798 IR Inten -- 19.2188 5.9260 42.6711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.01 0.00 -0.01 0.01 0.05 -0.01 2 6 0.00 0.00 -0.11 -0.01 -0.01 0.01 -0.02 -0.04 -0.09 3 6 0.01 0.02 0.03 -0.02 -0.00 0.05 0.00 0.00 0.02 4 6 0.04 -0.01 0.02 0.02 -0.02 -0.17 0.04 0.03 0.03 5 6 -0.01 -0.01 0.09 -0.01 0.01 0.08 -0.01 -0.06 -0.07 6 6 -0.02 -0.03 -0.09 -0.01 0.00 0.04 -0.03 -0.00 0.11 7 1 -0.12 0.16 0.53 0.02 -0.06 -0.18 0.01 -0.08 -0.40 8 1 0.05 -0.10 -0.47 0.05 -0.06 -0.35 -0.04 -0.02 0.30 9 1 0.08 0.01 -0.09 -0.08 0.14 0.82 0.13 0.13 -0.12 10 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.01 0.00 -0.01 11 8 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 13 1 -0.01 0.02 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 14 1 -0.22 0.05 0.48 0.02 -0.02 -0.17 -0.20 -0.02 0.21 15 1 0.01 0.33 0.05 0.15 0.21 -0.02 0.41 0.64 -0.04 16 7 -0.01 0.00 -0.04 0.00 -0.00 0.01 0.00 -0.01 0.00 17 8 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 18 8 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 28 29 30 A A A Frequencies -- 1111.1169 1127.2084 1144.1727 Red. masses -- 2.3482 1.6037 1.6147 Frc consts -- 1.7081 1.2005 1.2455 IR Inten -- 17.8673 47.7642 334.2629 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.03 0.05 -0.01 -0.10 0.05 -0.02 2 6 0.01 0.04 -0.06 0.00 -0.06 0.01 -0.00 -0.00 -0.03 3 6 -0.14 -0.13 0.01 -0.08 -0.05 -0.00 0.03 0.01 0.02 4 6 -0.12 -0.04 0.01 0.05 0.07 0.00 0.01 0.01 -0.01 5 6 0.05 0.15 -0.01 0.02 -0.05 0.01 -0.00 -0.03 0.02 6 6 0.04 -0.06 0.01 -0.09 -0.00 -0.02 0.00 0.00 -0.03 7 1 0.24 -0.44 0.18 -0.34 0.45 -0.05 -0.01 0.02 0.11 8 1 0.24 0.16 -0.03 0.27 -0.05 0.03 -0.04 -0.04 -0.04 9 1 -0.24 -0.25 -0.09 0.26 0.40 -0.04 0.04 0.07 0.01 10 6 -0.06 0.04 -0.02 -0.07 0.03 -0.01 0.08 -0.02 0.01 11 8 0.02 0.08 -0.00 0.01 0.04 -0.00 -0.01 -0.04 0.00 12 8 0.07 -0.06 0.02 0.06 -0.06 0.01 -0.05 0.07 -0.01 13 1 0.02 0.04 -0.00 -0.04 0.11 -0.02 0.12 -0.22 0.04 14 1 0.26 0.06 0.28 0.47 -0.07 0.07 -0.02 0.01 0.09 15 1 0.49 0.04 -0.08 0.06 -0.27 -0.03 0.76 -0.49 -0.19 16 7 0.00 -0.00 0.04 0.01 0.00 0.02 0.04 -0.03 0.07 17 8 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 -0.04 -0.03 -0.01 18 8 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 31 32 33 A A A Frequencies -- 1180.4875 1204.2272 1306.8460 Red. masses -- 1.9975 1.1470 1.4828 Frc consts -- 1.6401 0.9800 1.4920 IR Inten -- 183.7657 24.7874 20.1171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.01 -0.01 0.05 -0.01 -0.07 -0.15 0.01 2 6 0.05 -0.02 0.00 -0.04 0.01 0.00 -0.05 0.02 -0.03 3 6 0.13 0.11 0.01 0.02 -0.00 -0.00 -0.01 0.08 -0.00 4 6 -0.00 -0.01 -0.01 -0.02 -0.04 0.00 0.03 0.02 0.00 5 6 -0.02 -0.05 0.01 0.07 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 0.01 -0.01 -0.03 0.00 0.01 0.05 -0.00 0.02 7 1 0.08 -0.09 0.04 -0.21 0.35 -0.12 -0.14 0.37 -0.13 8 1 -0.14 -0.06 -0.01 0.68 0.01 0.09 -0.18 -0.00 -0.01 9 1 -0.13 -0.20 0.03 -0.26 -0.43 0.04 -0.21 -0.39 0.02 10 6 -0.11 0.02 -0.01 0.01 -0.00 0.00 0.04 -0.01 0.00 11 8 -0.01 0.05 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 12 8 0.05 -0.13 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 13 1 -0.44 0.69 -0.12 0.00 -0.01 0.00 -0.05 0.07 -0.01 14 1 -0.20 -0.02 -0.03 -0.26 0.00 -0.07 0.67 0.03 0.17 15 1 0.23 -0.20 -0.06 0.00 0.01 -0.01 0.15 0.22 -0.01 16 7 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 18 8 -0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1356.0498 1372.8550 1377.1186 Red. masses -- 3.1286 6.5940 2.5895 Frc consts -- 3.3896 7.3223 2.8934 IR Inten -- 2.7056 284.1291 231.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.24 -0.00 0.08 0.07 0.01 0.06 0.03 -0.00 2 6 -0.15 -0.12 -0.01 -0.02 -0.07 0.01 -0.07 0.01 -0.01 3 6 -0.04 0.15 -0.02 -0.04 0.05 -0.01 -0.06 -0.09 0.00 4 6 0.08 0.03 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 5 6 -0.04 -0.03 0.01 -0.00 0.03 -0.00 -0.00 0.03 -0.00 6 6 -0.03 -0.10 -0.00 0.05 -0.09 0.02 -0.00 -0.02 0.00 7 1 0.10 -0.37 0.17 -0.09 0.18 -0.05 -0.00 -0.02 0.02 8 1 -0.23 -0.04 -0.04 -0.30 0.03 -0.04 0.05 0.03 -0.01 9 1 -0.26 -0.53 0.03 -0.16 -0.27 0.02 0.10 0.16 -0.02 10 6 0.02 -0.00 0.00 -0.07 0.02 -0.01 0.31 -0.04 0.04 11 8 -0.01 -0.03 0.00 0.01 -0.02 0.00 -0.04 0.05 -0.01 12 8 0.00 0.01 -0.00 0.03 0.01 0.00 -0.10 -0.04 -0.01 13 1 0.04 -0.06 0.01 0.15 -0.19 0.04 -0.54 0.71 -0.13 14 1 0.39 -0.13 0.02 -0.02 -0.08 -0.06 0.03 0.01 -0.01 15 1 -0.01 -0.23 0.01 -0.46 0.25 0.09 -0.08 0.02 0.02 16 7 -0.05 0.05 0.03 0.32 -0.20 -0.16 0.03 -0.02 -0.01 17 8 0.01 0.02 -0.00 -0.29 -0.14 0.06 -0.03 -0.01 0.01 18 8 0.01 -0.08 -0.02 0.00 0.30 0.05 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1442.1460 1483.3724 1575.7775 Red. masses -- 2.2253 4.5026 3.3706 Frc consts -- 2.7268 5.8373 4.9312 IR Inten -- 105.0671 145.2635 19.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.02 0.03 -0.01 -0.01 -0.06 0.00 2 6 0.01 -0.04 -0.00 0.17 -0.10 0.02 0.12 0.01 0.02 3 6 -0.05 0.17 -0.02 -0.15 0.19 -0.04 -0.14 -0.13 -0.00 4 6 0.01 -0.12 0.02 -0.16 -0.17 0.00 0.12 0.24 -0.02 5 6 -0.04 -0.06 0.00 0.36 0.05 0.03 0.10 -0.16 0.03 6 6 -0.08 0.19 -0.04 -0.14 -0.02 0.00 -0.14 0.17 -0.04 7 1 0.28 -0.50 0.09 -0.28 0.19 -0.10 0.10 -0.32 0.05 8 1 0.64 -0.06 0.09 -0.69 0.04 -0.06 -0.22 -0.19 0.01 9 1 0.17 0.12 -0.00 0.01 0.12 -0.01 -0.41 -0.60 0.03 10 6 0.02 0.00 0.00 0.06 -0.00 0.01 0.03 -0.01 0.00 11 8 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.00 12 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 13 1 -0.01 0.01 -0.00 -0.03 0.05 -0.01 -0.01 0.01 -0.00 14 1 0.29 -0.05 0.09 -0.15 -0.12 0.02 -0.23 0.01 -0.02 15 1 0.00 0.04 0.02 0.07 0.09 -0.01 -0.05 -0.03 -0.00 16 7 0.04 -0.02 -0.02 0.00 0.04 0.01 -0.01 -0.03 -0.00 17 8 -0.03 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 18 8 -0.00 0.04 0.01 -0.00 -0.04 -0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1618.2550 1634.6028 1773.8650 Red. masses -- 13.9790 6.3416 11.1297 Frc consts -- 21.5686 9.9833 20.6337 IR Inten -- 604.2640 221.7149 605.9720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.10 -0.02 0.01 0.01 -0.01 -0.00 2 6 -0.05 0.06 0.00 -0.35 0.10 -0.05 -0.03 0.03 -0.01 3 6 0.05 -0.07 0.01 0.35 -0.14 0.05 0.01 -0.10 0.01 4 6 0.01 0.05 -0.00 -0.15 -0.01 -0.02 -0.03 0.01 -0.00 5 6 0.01 -0.04 0.01 0.30 -0.07 0.04 0.03 -0.00 0.00 6 6 -0.01 0.06 -0.02 -0.20 0.15 -0.03 -0.02 0.01 -0.00 7 1 0.10 -0.11 0.04 -0.00 -0.30 0.05 -0.00 -0.02 0.00 8 1 0.02 -0.04 0.02 -0.33 -0.09 -0.02 -0.03 -0.01 -0.00 9 1 -0.05 -0.05 -0.01 -0.02 0.24 -0.05 -0.03 0.02 -0.01 10 6 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 0.07 0.76 -0.07 11 8 0.00 0.02 -0.00 0.01 0.03 -0.00 -0.04 -0.48 0.04 12 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 0.01 13 1 0.01 -0.01 0.00 0.03 -0.05 0.01 -0.23 0.32 -0.06 14 1 0.01 0.08 -0.02 0.46 0.12 0.05 0.04 0.05 0.01 15 1 0.02 0.03 -0.01 -0.08 0.05 -0.01 -0.00 0.01 0.00 16 7 0.44 0.68 -0.02 0.01 -0.07 -0.01 0.00 0.01 0.00 17 8 -0.31 -0.21 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 18 8 -0.05 -0.36 -0.04 0.00 0.05 0.01 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 2874.9469 3210.2422 3220.1217 Red. masses -- 1.0732 1.0914 1.0907 Frc consts -- 5.2264 6.6268 6.6637 IR Inten -- 137.4373 3.9565 30.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.07 0.04 -0.01 -0.02 0.01 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 0.04 -0.00 6 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.02 -0.00 7 1 -0.01 -0.00 0.00 -0.10 -0.06 -0.00 0.46 0.24 0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.33 -0.05 -0.00 -0.41 0.06 9 1 0.00 -0.00 0.00 0.79 -0.47 0.16 0.18 -0.11 0.04 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.71 -0.05 15 1 0.16 -0.05 0.98 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3220.8839 3229.8463 3728.9703 Red. masses -- 1.0919 1.0978 1.0650 Frc consts -- 6.6741 6.7472 8.7249 IR Inten -- 28.8641 11.0534 232.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.04 0.01 0.00 -0.06 0.01 0.00 -0.00 0.00 6 6 0.04 0.02 -0.00 -0.06 -0.03 -0.00 0.00 0.00 -0.00 7 1 -0.42 -0.22 0.00 0.62 0.32 0.00 -0.00 -0.00 0.00 8 1 0.00 0.49 -0.07 0.00 0.68 -0.10 0.00 0.00 0.00 9 1 -0.20 0.12 -0.04 -0.13 0.08 -0.03 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.85 0.52 0.05 14 1 0.01 0.69 -0.05 -0.00 -0.07 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 168.02968 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 973.397348 3039.766968 3948.990066 X 0.999980 0.003996 0.004875 Y -0.003972 0.999980 -0.004905 Z -0.004894 0.004885 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08898 0.02849 0.02193 Rotational constants (GHZ): 1.85406 0.59371 0.45701 Zero-point vibrational energy 334034.6 (Joules/Mol) 79.83619 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.59 72.41 154.16 200.11 231.95 (Kelvin) 372.47 457.30 514.27 536.76 613.95 686.00 760.91 840.00 853.09 890.83 943.13 991.82 1107.17 1122.32 1171.07 1241.90 1332.02 1356.76 1463.52 1480.11 1523.93 1547.78 1598.65 1621.80 1646.21 1698.46 1732.61 1880.26 1951.05 1975.23 1981.37 2074.93 2134.24 2267.19 2328.31 2351.83 2552.20 4136.41 4618.82 4633.04 4634.13 4647.03 5365.16 Zero-point correction= 0.127227 (Hartree/Particle) Thermal correction to Energy= 0.137472 Thermal correction to Enthalpy= 0.138416 Thermal correction to Gibbs Free Energy= 0.089914 Sum of electronic and zero-point Energies= -625.749522 Sum of electronic and thermal Energies= -625.739277 Sum of electronic and thermal Enthalpies= -625.738333 Sum of electronic and thermal Free Energies= -625.786835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.265 37.757 102.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.836 Vibrational 84.487 31.795 29.980 Vibration 1 0.594 1.981 5.328 Vibration 2 0.595 1.977 4.804 Vibration 3 0.606 1.944 3.320 Vibration 4 0.615 1.914 2.816 Vibration 5 0.622 1.890 2.536 Vibration 6 0.668 1.748 1.669 Vibration 7 0.704 1.640 1.321 Vibration 8 0.733 1.560 1.133 Vibration 9 0.744 1.527 1.067 Vibration 10 0.788 1.412 0.869 Vibration 11 0.833 1.302 0.719 Vibration 12 0.884 1.186 0.590 Vibration 13 0.941 1.066 0.478 Vibration 14 0.950 1.047 0.462 Vibration 15 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.439097D-41 -41.357440 -95.229024 Total V=0 0.145511D+18 17.162895 39.519026 Vib (Bot) 0.419154D-55 -55.377627 -127.511697 Vib (Bot) 1 0.535519D+01 0.728775 1.678067 Vib (Bot) 2 0.410716D+01 0.613541 1.412731 Vib (Bot) 3 0.191270D+01 0.281647 0.648516 Vib (Bot) 4 0.146229D+01 0.165034 0.380005 Vib (Bot) 5 0.125356D+01 0.098146 0.225989 Vib (Bot) 6 0.750681D+00 -0.124545 -0.286775 Vib (Bot) 7 0.592206D+00 -0.227527 -0.523900 Vib (Bot) 8 0.513665D+00 -0.289320 -0.666184 Vib (Bot) 9 0.486978D+00 -0.312490 -0.719536 Vib (Bot) 10 0.409371D+00 -0.387883 -0.893133 Vib (Bot) 11 0.351735D+00 -0.453784 -1.044876 Vib (Bot) 12 0.302725D+00 -0.518952 -1.194930 Vib (Bot) 13 0.260002D+00 -0.585024 -1.347068 Vib (Bot) 14 0.253664D+00 -0.595741 -1.371743 Vib (Bot) 15 0.236404D+00 -0.626345 -1.442212 Vib (V=0) 0.138902D+04 3.142708 7.236353 Vib (V=0) 1 0.587848D+01 0.769265 1.771299 Vib (V=0) 2 0.463748D+01 0.666282 1.534171 Vib (V=0) 3 0.247697D+01 0.393921 0.907037 Vib (V=0) 4 0.204541D+01 0.310781 0.715599 Vib (V=0) 5 0.184960D+01 0.267078 0.614969 Vib (V=0) 6 0.140195D+01 0.146734 0.337867 Vib (V=0) 7 0.127505D+01 0.105529 0.242988 Vib (V=0) 8 0.121683D+01 0.085231 0.196253 Vib (V=0) 9 0.119796D+01 0.078442 0.180620 Vib (V=0) 10 0.114621D+01 0.059263 0.136459 Vib (V=0) 11 0.111132D+01 0.045841 0.105553 Vib (V=0) 12 0.108450D+01 0.035230 0.081121 Vib (V=0) 13 0.106356D+01 0.026762 0.061623 Vib (V=0) 14 0.106067D+01 0.025578 0.058896 Vib (V=0) 15 0.105307D+01 0.022457 0.051710 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.122364D+07 6.087654 14.017341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006435 -0.000004319 -0.000012016 2 6 0.000009308 0.000001940 0.000018808 3 6 -0.000012334 0.000003386 0.000012020 4 6 0.000007557 0.000003184 -0.000020234 5 6 0.000007572 -0.000005479 0.000021383 6 6 -0.000003566 -0.000008403 -0.000003062 7 1 0.000005656 -0.000011112 -0.000001093 8 1 0.000003198 -0.000005094 0.000003371 9 1 -0.000001828 0.000006840 0.000008389 10 6 0.000013405 0.000011536 -0.000012224 11 8 -0.000020490 0.000010275 0.000008207 12 8 -0.000012242 0.000016345 -0.000000053 13 1 -0.000007957 0.000016884 0.000004783 14 1 -0.000003188 0.000002115 -0.000008079 15 1 0.000007006 -0.000006266 0.000002258 16 7 0.000021695 -0.000017305 0.000001184 17 8 0.000003182 -0.000010185 -0.000018869 18 8 -0.000010541 -0.000004341 -0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021695 RMS 0.000010369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016520 RMS 0.000003959 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 --- 0.00122 0.00309 0.00629 0.01056 0.01186 Eigenvalues --- 0.01705 0.01828 0.02004 0.02162 0.02291 Eigenvalues --- 0.02863 0.03264 0.04580 0.04804 0.06800 Eigenvalues --- 0.07612 0.10645 0.11026 0.11783 0.12562 Eigenvalues --- 0.14768 0.15550 0.16948 0.18777 0.19181 Eigenvalues --- 0.19580 0.20329 0.22477 0.24179 0.26956 Eigenvalues --- 0.28410 0.29566 0.31451 0.34957 0.36315 Eigenvalues --- 0.36497 0.36606 0.36790 0.37019 0.37770 Eigenvalues --- 0.41583 0.43110 0.45744 0.50586 0.53428 Eigenvalues --- 0.58718 0.80471 0.85603 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015104 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76899 0.00001 0.00000 0.00004 0.00004 2.76904 R2 2.77531 -0.00000 0.00000 -0.00001 -0.00001 2.77531 R3 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 R4 2.93155 -0.00000 0.00000 -0.00007 -0.00007 2.93148 R5 2.57613 -0.00001 0.00000 -0.00002 -0.00002 2.57610 R6 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04472 R7 2.67041 0.00001 0.00000 0.00004 0.00004 2.67044 R8 2.84224 -0.00001 0.00000 -0.00004 -0.00004 2.84220 R9 2.65391 -0.00001 0.00000 -0.00005 -0.00005 2.65386 R10 2.04622 0.00000 0.00000 0.00000 0.00000 2.04623 R11 2.57521 0.00001 0.00000 0.00002 0.00002 2.57523 R12 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R13 2.04369 0.00000 0.00000 0.00000 0.00000 2.04370 R14 2.27590 0.00002 0.00000 0.00002 0.00002 2.27592 R15 2.52074 -0.00001 0.00000 -0.00002 -0.00002 2.52072 R16 1.83774 0.00000 0.00000 0.00000 0.00000 1.83774 R17 2.28833 0.00001 0.00000 0.00002 0.00002 2.28835 R18 2.28859 0.00001 0.00000 0.00002 0.00002 2.28861 A1 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05971 A2 1.79388 0.00000 0.00000 -0.00001 -0.00001 1.79386 A3 1.99092 0.00000 0.00000 0.00002 0.00002 1.99093 A4 1.80176 -0.00000 0.00000 -0.00005 -0.00005 1.80171 A5 1.99354 -0.00000 0.00000 0.00000 0.00000 1.99355 A6 1.77121 0.00000 0.00000 0.00004 0.00004 1.77125 A7 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A8 2.07900 -0.00001 0.00000 -0.00006 -0.00006 2.07894 A9 2.11409 0.00001 0.00000 0.00006 0.00006 2.11414 A10 2.08359 -0.00000 0.00000 -0.00000 -0.00000 2.08359 A11 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 A12 2.13411 0.00000 0.00000 0.00000 0.00000 2.13411 A13 2.14121 0.00000 0.00000 0.00001 0.00001 2.14122 A14 2.06799 -0.00000 0.00000 -0.00004 -0.00004 2.06795 A15 2.07358 0.00000 0.00000 0.00003 0.00003 2.07361 A16 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A17 2.08898 0.00000 0.00000 0.00001 0.00001 2.08900 A18 2.10382 -0.00000 0.00000 -0.00002 -0.00002 2.10381 A19 2.08511 -0.00000 0.00000 -0.00000 -0.00000 2.08511 A20 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 A21 2.13336 0.00000 0.00000 -0.00000 -0.00000 2.13336 A22 2.14458 0.00000 0.00000 -0.00001 -0.00001 2.14457 A23 1.95351 -0.00000 0.00000 0.00000 0.00000 1.95352 A24 2.18509 0.00000 0.00000 0.00000 0.00000 2.18509 A25 1.90404 0.00000 0.00000 0.00001 0.00001 1.90405 A26 2.02895 0.00000 0.00000 0.00001 0.00001 2.02896 A27 2.03241 0.00000 0.00000 0.00002 0.00002 2.03243 A28 2.22141 -0.00001 0.00000 -0.00003 -0.00003 2.22138 D1 -0.20711 0.00000 0.00000 0.00002 0.00002 -0.20709 D2 2.99812 0.00000 0.00000 0.00003 0.00003 2.99815 D3 1.76059 -0.00000 0.00000 -0.00005 -0.00005 1.76054 D4 -1.31737 -0.00000 0.00000 -0.00004 -0.00004 -1.31741 D5 -2.62088 0.00000 0.00000 0.00000 0.00000 -2.62088 D6 0.58434 0.00000 0.00000 0.00001 0.00001 0.58436 D7 0.20254 -0.00000 0.00000 -0.00000 -0.00000 0.20254 D8 -2.99998 -0.00000 0.00000 0.00001 0.00001 -2.99998 D9 -1.76079 0.00000 0.00000 0.00005 0.00005 -1.76074 D10 1.31987 0.00000 0.00000 0.00006 0.00006 1.31993 D11 2.61526 -0.00000 0.00000 0.00002 0.00002 2.61529 D12 -0.58726 0.00000 0.00000 0.00003 0.00003 -0.58723 D13 2.83291 -0.00000 0.00000 0.00002 0.00002 2.83293 D14 -0.33714 -0.00000 0.00000 0.00001 0.00001 -0.33712 D15 0.39104 -0.00000 0.00000 -0.00000 -0.00000 0.39103 D16 -2.77901 -0.00000 0.00000 -0.00000 -0.00000 -2.77901 D17 -1.53469 0.00000 0.00000 0.00003 0.00003 -1.53466 D18 1.57845 0.00000 0.00000 0.00003 0.00003 1.57848 D19 0.11351 -0.00000 0.00000 0.00001 0.00001 0.11352 D20 -3.06624 0.00000 0.00000 0.00005 0.00005 -3.06619 D21 -3.09302 -0.00000 0.00000 -0.00001 -0.00001 -3.09303 D22 0.01041 0.00000 0.00000 0.00003 0.00003 0.01044 D23 -0.01108 -0.00000 0.00000 -0.00006 -0.00006 -0.01114 D24 3.09936 -0.00000 0.00000 -0.00006 -0.00006 3.09930 D25 -3.11293 -0.00000 0.00000 -0.00010 -0.00010 -3.11303 D26 -0.00250 -0.00000 0.00000 -0.00010 -0.00010 -0.00260 D27 0.01884 0.00000 0.00000 0.00041 0.00041 0.01926 D28 -3.12506 0.00000 0.00000 0.00041 0.00041 -3.12465 D29 3.12111 0.00000 0.00000 0.00046 0.00046 3.12157 D30 -0.02279 0.00000 0.00000 0.00045 0.00045 -0.02234 D31 0.00687 0.00000 0.00000 0.00008 0.00008 0.00695 D32 3.10825 0.00000 0.00000 0.00005 0.00005 3.10829 D33 -3.10347 0.00000 0.00000 0.00008 0.00008 -3.10339 D34 -0.00209 0.00000 0.00000 0.00005 0.00005 -0.00204 D35 -0.10497 -0.00000 0.00000 -0.00005 -0.00005 -0.10502 D36 3.10010 -0.00000 0.00000 -0.00006 -0.00006 3.10005 D37 3.07718 -0.00000 0.00000 -0.00002 -0.00002 3.07717 D38 -0.00092 -0.00000 0.00000 -0.00003 -0.00003 -0.00095 D39 -3.14069 0.00000 0.00000 0.00008 0.00008 -3.14061 D40 -0.00147 0.00000 0.00000 0.00007 0.00007 -0.00139 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-3.745472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4653 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4686 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1164 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5513 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3632 -DE/DX = 0.0 ! ! R6 R(2,14) 1.082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4131 -DE/DX = 0.0 ! ! R8 R(3,10) 1.504 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4044 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3627 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2044 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3339 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9725 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2109 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0128 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.7817 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.0711 -DE/DX = 0.0 ! ! A4 A(6,1,15) 103.233 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.2217 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.4826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6509 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.1179 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.1283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3811 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.3056 -DE/DX = 0.0 ! ! A12 A(4,3,10) 122.2755 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6822 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.4869 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8074 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7293 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6899 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5402 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.468 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.2029 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2327 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.8754 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.9281 -DE/DX = 0.0 ! ! A24 A(11,10,12) 125.1964 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.0936 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.2504 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.4486 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.2776 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.8666 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.7794 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 100.8743 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -75.4797 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -150.1655 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 33.4805 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.6047 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.8865 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -100.8859 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 75.6229 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 149.8434 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -33.6478 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 162.3139 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -19.3164 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 22.4047 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -159.2256 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -87.9311 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 90.4387 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.5039 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -175.6823 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -177.2172 -DE/DX = 0.0 ! ! D22 D(14,2,3,10) 0.5965 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.6346 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.5801 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.358 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.1433 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 1.0797 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) -179.0525 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) 178.8265 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) -1.3057 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.3936 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.0893 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -177.8157 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.1199 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.0146 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.6229 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 176.3096 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.0529 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) -179.9483 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.0842 -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 0.328865D+01 0.835892D+01 0.278824D+02 x 0.305261D+01 0.775897D+01 0.258811D+02 y -0.942171D+00 -0.239476D+01 -0.798806D+01 z -0.780449D+00 -0.198370D+01 -0.661692D+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 0.134805D+03 0.199761D+02 0.222264D+02 aniso 0.979998D+02 0.145221D+02 0.161580D+02 xx 0.160517D+03 0.237862D+02 0.264657D+02 yx -0.384402D+01 -0.569624D+00 -0.633793D+00 yy 0.721771D+02 0.106955D+02 0.119004D+02 zx 0.839805D+01 0.124446D+01 0.138465D+01 zy -0.119544D+02 -0.177146D+01 -0.197101D+01 zz 0.171722D+03 0.254465D+02 0.283131D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02684355 -0.00345477 0.01486510 6 2.61626781 0.76875046 -0.59004248 6 4.44172240 0.63763589 1.22295373 6 3.87105268 -0.48447293 3.57800693 6 1.47256756 -1.46261424 4.15570684 6 -0.40610546 -1.35934189 2.39740492 1 -2.25927806 -2.15234736 2.73442029 1 1.15268687 -2.35412604 5.96499092 1 5.36177030 -0.64197252 4.97083712 6 7.03510870 1.61829420 0.59766681 8 7.55388020 2.54278499 -1.41625971 8 8.63701353 1.33841879 2.52372936 1 10.28252097 1.99663305 2.03756339 1 3.01795942 1.53989534 -2.44068880 1 -0.94995291 1.84075332 0.32433193 7 -1.46478944 -1.07792854 -2.26866283 8 -3.33498638 -2.29931677 -1.77165322 8 -0.66314447 -0.55424595 -4.34730861 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.328865D+01 0.835892D+01 0.278824D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.328865D+01 0.835892D+01 0.278824D+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 0.134805D+03 0.199761D+02 0.222264D+02 aniso 0.979998D+02 0.145221D+02 0.161580D+02 xx 0.165553D+03 0.245324D+02 0.272960D+02 yx 0.306533D+02 0.454235D+01 0.505405D+01 yy 0.882464D+02 0.130768D+02 0.145499D+02 zx 0.129582D+02 0.192021D+01 0.213652D+01 zy -0.203028D+02 -0.300857D+01 -0.334749D+01 zz 0.150617D+03 0.223191D+02 0.248333D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H6O4N(+1) meta arenium nitration of benzoic acid 1 (H2O)\\1,1\C,0.0120079595,0.0025062865,0.0107949018\C,0.0431362266,0 .0071889284,1.4757456726\C,1.2419082624,0.0047247148,2.1248445995\C,2. 4346239597,0.1371888862,1.3786644263\C,2.4442341349,0.2600948294,-0.02 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KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 1 hours 16 minutes 21.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 52.3 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:18:32 2025.