Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262264/Gau-245451.inp" -scrdir="/scratch/webmo-1704971/262264/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 245452. 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) ortho 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 H 3 B9 4 A8 5 D7 0 C 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 13 B13 11 A12 2 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 1.48071 B2 1.35808 B3 1.41737 B4 1.40085 B5 1.47278 B6 1.08286 B7 1.08077 B8 1.08381 B9 1.08077 B10 1.50048 B11 1.20582 B12 1.32826 B13 0.97313 B14 1.10635 B15 1.55812 B16 1.21042 B17 1.21146 A1 119.5116 A2 120.0899 A3 122.88379 A4 117.28702 A5 117.288 A6 120.72735 A7 118.90371 A8 119.42171 A9 117.4975 A10 121.59567 A11 112.27807 A12 109.26591 A13 106.15307 A14 114.44506 A15 115.45727 A16 117.11394 D1 3.09164 D2 -0.75397 D3 -6.66028 D4 -172.81782 D5 177.18009 D6 -176.76118 D7 178.7435 D8 -177.8803 D9 -180. D10 -1.66482 D11 -177.56089 D12 110.98033 D13 -136.36452 D14 -167.94637 D15 13.2357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 estimate D2E/DX2 ! ! R2 R(1,6) 1.4728 estimate D2E/DX2 ! ! R3 R(1,15) 1.1063 estimate D2E/DX2 ! ! R4 R(1,16) 1.5581 estimate D2E/DX2 ! ! R5 R(2,3) 1.3581 estimate D2E/DX2 ! ! R6 R(2,11) 1.5005 estimate D2E/DX2 ! ! R7 R(3,4) 1.4174 estimate D2E/DX2 ! ! R8 R(3,10) 1.0808 estimate D2E/DX2 ! ! R9 R(4,5) 1.4009 estimate D2E/DX2 ! ! R10 R(4,9) 1.0838 estimate D2E/DX2 ! ! R11 R(5,6) 1.364 estimate D2E/DX2 ! ! R12 R(5,8) 1.0808 estimate D2E/DX2 ! ! R13 R(6,7) 1.0829 estimate D2E/DX2 ! ! R14 R(11,12) 1.2058 estimate D2E/DX2 ! ! R15 R(11,13) 1.3283 estimate D2E/DX2 ! ! R16 R(13,14) 0.9731 estimate D2E/DX2 ! ! R17 R(16,17) 1.2104 estimate D2E/DX2 ! ! R18 R(16,18) 1.2115 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.287 estimate D2E/DX2 ! ! A2 A(2,1,15) 106.1531 estimate D2E/DX2 ! ! A3 A(2,1,16) 114.4451 estimate D2E/DX2 ! ! A4 A(6,1,15) 105.5738 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.0946 estimate D2E/DX2 ! ! A6 A(15,1,16) 102.808 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.5116 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.4975 estimate D2E/DX2 ! ! A9 A(3,2,11) 122.3751 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0899 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.4865 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.4217 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.8838 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.2056 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.9037 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.9691 estimate D2E/DX2 ! ! A17 A(4,5,8) 120.2214 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.7274 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.7794 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.288 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.9233 estimate D2E/DX2 ! ! A22 A(2,11,12) 121.5957 estimate D2E/DX2 ! ! A23 A(2,11,13) 112.2781 estimate D2E/DX2 ! ! A24 A(12,11,13) 126.1027 estimate D2E/DX2 ! ! A25 A(11,13,14) 109.2659 estimate D2E/DX2 ! ! A26 A(1,16,17) 115.4573 estimate D2E/DX2 ! ! A27 A(1,16,18) 117.1139 estimate D2E/DX2 ! ! A28 A(17,16,18) 127.4165 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -6.6603 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -177.8803 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 110.9803 estimate D2E/DX2 ! ! D4 D(15,1,2,11) -60.2397 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -136.3645 estimate D2E/DX2 ! ! D6 D(16,1,2,11) 52.4155 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 8.2706 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.8178 estimate D2E/DX2 ! ! D9 D(15,1,6,5) -109.6822 estimate D2E/DX2 ! ! D10 D(15,1,6,7) 69.2293 estimate D2E/DX2 ! ! D11 D(16,1,6,5) 140.4398 estimate D2E/DX2 ! ! D12 D(16,1,6,7) -40.6486 estimate D2E/DX2 ! ! D13 D(2,1,16,17) -167.9464 estimate D2E/DX2 ! ! D14 D(2,1,16,18) 13.2357 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 58.402 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -120.416 estimate D2E/DX2 ! ! D17 D(15,1,16,17) -53.3175 estimate D2E/DX2 ! ! D18 D(15,1,16,18) 127.8646 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 3.0916 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -176.4004 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 173.8664 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -5.6257 estimate D2E/DX2 ! ! D23 D(1,2,11,12) 180.0 estimate D2E/DX2 ! ! D24 D(1,2,11,13) -1.6648 estimate D2E/DX2 ! ! D25 D(3,2,11,12) 9.0493 estimate D2E/DX2 ! ! D26 D(3,2,11,13) -172.6155 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.754 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 178.2787 estimate D2E/DX2 ! ! D29 D(10,3,4,5) 178.7435 estimate D2E/DX2 ! ! D30 D(10,3,4,9) -2.2239 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 2.265 estimate D2E/DX2 ! ! D32 D(3,4,5,8) 178.9934 estimate D2E/DX2 ! ! D33 D(9,4,5,6) -176.7612 estimate D2E/DX2 ! ! D34 D(9,4,5,8) -0.0328 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -6.1086 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 175.0311 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 177.1801 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -1.6802 estimate D2E/DX2 ! ! D39 D(2,11,13,14) -177.5609 estimate D2E/DX2 ! ! D40 D(12,11,13,14) 0.684 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 1.480709 3 6 0 1.181881 0.000000 2.149701 4 6 0 2.403525 0.066142 1.434047 5 6 0 2.463839 0.117983 0.035452 6 6 0 1.300059 0.151808 -0.675194 7 1 0 1.289561 0.271718 -1.751344 8 1 0 3.419065 0.184047 -0.465780 9 1 0 3.327699 0.092880 1.999587 10 1 0 1.201174 -0.058473 3.228715 11 6 0 -1.315377 -0.203161 2.173497 12 8 0 -1.400542 -0.216314 3.376229 13 8 0 -2.322858 -0.322634 1.316192 14 1 0 -3.156124 -0.413285 1.810585 15 1 0 -0.380487 -0.992221 -0.307791 16 7 0 -1.026592 0.978824 -0.644781 17 8 0 -1.206776 0.835282 -1.833077 18 8 0 -1.534384 1.804115 0.082315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480709 0.000000 3 C 2.453173 1.358084 0.000000 4 C 2.799607 2.404888 1.417374 0.000000 5 C 2.466917 2.858879 2.475355 1.400855 0.000000 6 C 1.472782 2.522126 2.831439 2.381990 1.364018 7 H 2.191804 3.490411 3.911980 3.380813 2.143643 8 H 3.455550 3.938616 3.446680 2.157444 1.080766 9 H 3.883369 3.369190 2.153066 1.083812 2.145859 10 H 3.445409 2.121736 1.080769 2.163795 3.438370 11 C 2.548643 1.500482 2.505622 3.801256 4.353945 12 O 3.661589 2.366707 2.867066 4.280511 5.119178 13 O 2.689261 2.350920 3.616908 4.743810 4.974626 14 H 3.661986 3.200116 4.370823 5.592971 5.917544 15 H 1.106349 2.080386 3.076486 3.450342 3.072549 16 N 1.558117 2.555327 3.693857 4.113420 3.658807 17 O 2.348228 3.624249 4.718676 4.929498 4.180829 18 O 2.369797 2.750394 3.860960 4.511636 4.339472 6 7 8 9 10 6 C 0.000000 7 H 1.082861 0.000000 8 H 2.129572 2.489005 0.000000 9 H 3.356971 4.272643 2.468744 0.000000 10 H 3.910819 4.991777 4.315918 2.460848 0.000000 11 C 3.883497 4.734511 5.434211 4.655754 2.732664 12 O 4.882908 5.810924 6.176563 4.934268 2.610670 13 O 4.161279 4.776254 6.033392 5.706879 4.018249 14 H 5.133809 5.737655 6.983677 6.506296 4.595980 15 H 2.065919 2.543708 3.980598 4.500232 3.985024 16 N 2.469451 2.662527 4.519688 5.170825 4.587254 17 O 2.844653 2.560466 4.867444 5.983472 5.676158 18 O 3.367195 3.699353 5.240390 5.499464 4.566437 11 12 13 14 15 11 C 0.000000 12 O 1.205815 0.000000 13 O 1.328255 2.259585 0.000000 14 H 1.887910 2.360531 0.973126 0.000000 15 H 2.766483 3.900583 2.618868 3.539328 0.000000 16 N 3.069719 4.211498 2.686915 3.535774 2.101435 17 O 4.140385 5.317919 3.536142 4.316845 2.519726 18 O 2.906916 3.866512 2.582093 3.245585 3.050107 16 17 18 16 N 0.000000 17 O 1.210420 0.000000 18 O 1.211457 2.171334 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 0.419086 0.525959 -0.430725 2 6 0 -0.057708 -0.822261 -0.046708 3 6 0 0.845804 -1.796799 0.233177 4 6 0 2.232705 -1.504720 0.221139 5 6 0 2.740067 -0.235682 -0.086303 6 6 0 1.867045 0.780471 -0.342836 7 1 0 2.203418 1.796494 -0.507574 8 1 0 3.805696 -0.056493 -0.066788 9 1 0 2.925501 -2.298046 0.476708 10 1 0 0.516727 -2.801283 0.458525 11 6 0 -1.525744 -1.102154 -0.180793 12 8 0 -1.993633 -2.174550 0.110817 13 8 0 -2.203295 -0.042870 -0.608701 14 1 0 -3.151214 -0.260290 -0.642655 15 1 0 0.159737 0.651465 -1.498898 16 7 0 -0.346943 1.699145 0.250865 17 8 0 -0.134639 2.797419 -0.211561 18 8 0 -1.063282 1.420658 1.187311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778618 1.0772077 0.6160932 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 703.4341946719 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 0.419086 0.525959 -0.430725 2 C 2 1.9255 1.100 -0.057708 -0.822261 -0.046708 3 C 3 1.9255 1.100 0.845804 -1.796799 0.233177 4 C 4 1.9255 1.100 2.232705 -1.504720 0.221139 5 C 5 1.9255 1.100 2.740067 -0.235682 -0.086303 6 C 6 1.9255 1.100 1.867045 0.780471 -0.342836 7 H 7 1.4430 1.100 2.203418 1.796494 -0.507574 8 H 8 1.4430 1.100 3.805696 -0.056493 -0.066788 9 H 9 1.4430 1.100 2.925501 -2.298046 0.476708 10 H 10 1.4430 1.100 0.516727 -2.801283 0.458525 11 C 11 1.9255 1.100 -1.525744 -1.102154 -0.180793 12 O 12 1.7500 1.100 -1.993633 -2.174550 0.110817 13 O 13 1.7500 1.100 -2.203295 -0.042870 -0.608701 14 H 14 1.4430 1.100 -3.151214 -0.260290 -0.642655 15 H 15 1.4430 1.100 0.159737 0.651465 -1.498898 16 N 16 1.8300 1.100 -0.346943 1.699145 0.250865 17 O 17 1.7500 1.100 -0.134639 2.797419 -0.211561 18 O 18 1.7500 1.100 -1.063282 1.420658 1.187311 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.33D-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= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1423 204. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1096 379. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -625.867116981 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21586 -19.21568 -19.21531 -19.16247 -14.60902 Alpha occ. eigenvalues -- -10.36080 -10.31108 -10.29497 -10.29335 -10.29189 Alpha occ. eigenvalues -- -10.26109 -10.25490 -1.29449 -1.16195 -1.12572 Alpha occ. eigenvalues -- -1.07369 -0.96090 -0.87169 -0.85511 -0.76362 Alpha occ. eigenvalues -- -0.72855 -0.67620 -0.66049 -0.61689 -0.60592 Alpha occ. eigenvalues -- -0.59025 -0.57390 -0.55123 -0.54384 -0.52917 Alpha occ. eigenvalues -- -0.52711 -0.50851 -0.48974 -0.46028 -0.44780 Alpha occ. eigenvalues -- -0.43044 -0.41663 -0.38105 -0.36437 -0.36309 Alpha occ. eigenvalues -- -0.35867 -0.34159 -0.33526 Alpha virt. eigenvalues -- -0.20419 -0.12230 -0.10212 -0.01430 -0.01300 Alpha virt. eigenvalues -- 0.00045 0.00821 0.01790 0.02879 0.03740 Alpha virt. eigenvalues -- 0.04145 0.04319 0.06354 0.06953 0.07012 Alpha virt. eigenvalues -- 0.07305 0.08416 0.09119 0.10862 0.11078 Alpha virt. eigenvalues -- 0.11573 0.12046 0.12562 0.13009 0.13543 Alpha virt. eigenvalues -- 0.13883 0.14982 0.15306 0.15386 0.16450 Alpha virt. eigenvalues -- 0.16577 0.17130 0.17400 0.18464 0.18532 Alpha virt. eigenvalues -- 0.18914 0.19679 0.20678 0.20749 0.21158 Alpha virt. eigenvalues -- 0.21323 0.22349 0.22920 0.23477 0.24414 Alpha virt. eigenvalues -- 0.24555 0.25397 0.25862 0.26482 0.26671 Alpha virt. eigenvalues -- 0.27603 0.28206 0.28655 0.29432 0.30351 Alpha virt. eigenvalues -- 0.30865 0.31266 0.32295 0.32499 0.33801 Alpha virt. eigenvalues -- 0.34484 0.35873 0.36832 0.38097 0.39699 Alpha virt. eigenvalues -- 0.40665 0.40928 0.42301 0.42826 0.43191 Alpha virt. eigenvalues -- 0.44272 0.46566 0.47094 0.47681 0.48320 Alpha virt. eigenvalues -- 0.50021 0.50435 0.51712 0.52700 0.54509 Alpha virt. eigenvalues -- 0.54900 0.56973 0.57251 0.58414 0.59236 Alpha virt. eigenvalues -- 0.60468 0.60759 0.61454 0.61944 0.63989 Alpha virt. eigenvalues -- 0.64096 0.64669 0.65854 0.66746 0.67651 Alpha virt. eigenvalues -- 0.68916 0.70454 0.71239 0.73310 0.74545 Alpha virt. eigenvalues -- 0.75068 0.77031 0.79258 0.79389 0.80964 Alpha virt. eigenvalues -- 0.81910 0.82255 0.85058 0.85668 0.87553 Alpha virt. eigenvalues -- 0.88068 0.89625 0.94850 0.95531 0.96310 Alpha virt. eigenvalues -- 0.98965 0.99600 1.00324 1.02109 1.03641 Alpha virt. eigenvalues -- 1.04882 1.07268 1.08271 1.09243 1.10884 Alpha virt. eigenvalues -- 1.11168 1.12126 1.12835 1.14334 1.14683 Alpha virt. eigenvalues -- 1.15413 1.15779 1.17593 1.19806 1.19919 Alpha virt. eigenvalues -- 1.22619 1.24193 1.25497 1.25926 1.26841 Alpha virt. eigenvalues -- 1.28612 1.29718 1.30352 1.32101 1.34712 Alpha virt. eigenvalues -- 1.36170 1.38974 1.40221 1.41688 1.43049 Alpha virt. eigenvalues -- 1.45198 1.47576 1.49276 1.50143 1.50540 Alpha virt. eigenvalues -- 1.53031 1.55118 1.55591 1.57085 1.58833 Alpha virt. eigenvalues -- 1.59997 1.61779 1.65421 1.65975 1.66617 Alpha virt. eigenvalues -- 1.68000 1.70785 1.71614 1.77729 1.79449 Alpha virt. eigenvalues -- 1.81531 1.82860 1.85860 1.88020 1.90078 Alpha virt. eigenvalues -- 1.91203 1.93322 2.01810 2.02569 2.04476 Alpha virt. eigenvalues -- 2.07784 2.10290 2.14885 2.16186 2.18774 Alpha virt. eigenvalues -- 2.21579 2.24011 2.27112 2.31203 2.34093 Alpha virt. eigenvalues -- 2.38419 2.41424 2.49838 2.50705 2.55142 Alpha virt. eigenvalues -- 2.57000 2.57820 2.59123 2.60866 2.62235 Alpha virt. eigenvalues -- 2.65108 2.68105 2.68479 2.70482 2.72239 Alpha virt. eigenvalues -- 2.73144 2.75821 2.79382 2.81435 2.83788 Alpha virt. eigenvalues -- 2.89807 2.90566 2.93126 2.99658 3.01206 Alpha virt. eigenvalues -- 3.03633 3.06642 3.11192 3.11764 3.13922 Alpha virt. eigenvalues -- 3.16011 3.19027 3.21032 3.23098 3.26065 Alpha virt. eigenvalues -- 3.26474 3.28671 3.33713 3.35321 3.37431 Alpha virt. eigenvalues -- 3.41779 3.42736 3.43831 3.45881 3.47870 Alpha virt. eigenvalues -- 3.49136 3.50235 3.51243 3.51771 3.56208 Alpha virt. eigenvalues -- 3.58733 3.59322 3.59636 3.63455 3.65814 Alpha virt. eigenvalues -- 3.67015 3.68567 3.73033 3.75668 3.78067 Alpha virt. eigenvalues -- 3.78655 3.80835 3.85041 3.86941 3.89381 Alpha virt. eigenvalues -- 3.91490 3.97443 4.00469 4.04055 4.07257 Alpha virt. eigenvalues -- 4.27442 4.37012 4.45873 4.46973 4.54983 Alpha virt. eigenvalues -- 4.65858 4.73510 4.79036 4.82536 4.90952 Alpha virt. eigenvalues -- 4.94663 4.96710 5.01985 5.02991 5.04801 Alpha virt. eigenvalues -- 5.09216 5.12251 5.22479 5.29321 5.41590 Alpha virt. eigenvalues -- 5.55282 5.85188 5.91861 6.10484 6.30238 Alpha virt. eigenvalues -- 6.70332 6.71566 6.74783 6.76654 6.77139 Alpha virt. eigenvalues -- 6.81771 6.83480 6.90555 6.92674 6.93476 Alpha virt. eigenvalues -- 6.98175 7.01889 7.05727 7.13115 7.15274 Alpha virt. eigenvalues -- 7.19812 7.23305 7.24031 7.30032 7.33856 Alpha virt. eigenvalues -- 23.60851 23.82563 23.86673 23.95647 23.98327 Alpha virt. eigenvalues -- 24.10070 24.20207 35.49507 49.88813 49.91090 Alpha virt. eigenvalues -- 49.97418 50.01178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.875893 -2.369570 -0.753432 -0.729169 0.451244 -3.732162 2 C -2.369570 10.197417 -3.763715 0.669689 -1.335142 1.651259 3 C -0.753432 -3.763715 12.207614 -1.014617 1.213285 -1.346735 4 C -0.729169 0.669689 -1.014617 5.923081 -0.057583 0.608006 5 C 0.451244 -1.335142 1.213285 -0.057583 6.600343 -1.105894 6 C -3.732162 1.651259 -1.346735 0.608006 -1.105894 9.267919 7 H 0.009022 -0.013824 -0.009495 0.012708 -0.028259 0.389240 8 H -0.002501 0.010341 0.004411 -0.046139 0.427274 -0.038773 9 H 0.010323 0.004820 -0.045635 0.411541 -0.037375 0.006250 10 H 0.006407 -0.081983 0.468873 -0.052222 0.020805 -0.006707 11 C -0.262774 -0.050734 -0.329615 0.052407 -0.069328 0.081052 12 O -0.000589 0.055630 -0.094988 0.069630 -0.001668 0.006555 13 O 0.056180 0.143489 0.051156 -0.013297 0.010717 0.001091 14 H -0.006110 -0.052786 -0.003374 0.004414 -0.000950 -0.007238 15 H 0.540799 -0.106213 0.051900 -0.011566 0.020694 -0.108518 16 N -0.550421 0.312326 0.055538 0.018263 -0.041545 0.136971 17 O -0.032387 0.011317 -0.065738 0.010635 0.101969 -0.042225 18 O -0.038957 0.090384 0.009758 0.005303 -0.006633 -0.002205 7 8 9 10 11 12 1 C 0.009022 -0.002501 0.010323 0.006407 -0.262774 -0.000589 2 C -0.013824 0.010341 0.004820 -0.081983 -0.050734 0.055630 3 C -0.009495 0.004411 -0.045635 0.468873 -0.329615 -0.094988 4 C 0.012708 -0.046139 0.411541 -0.052222 0.052407 0.069630 5 C -0.028259 0.427274 -0.037375 0.020805 -0.069328 -0.001668 6 C 0.389240 -0.038773 0.006250 -0.006707 0.081052 0.006555 7 H 0.446633 -0.003960 -0.000154 0.000047 0.000340 0.000001 8 H -0.003960 0.482420 -0.003843 -0.000144 0.001069 -0.000002 9 H -0.000154 -0.003843 0.466083 -0.003588 0.000433 0.000029 10 H 0.000047 -0.000144 -0.003588 0.470588 -0.009459 0.007590 11 C 0.000340 0.001069 0.000433 -0.009459 5.460272 0.287034 12 O 0.000001 -0.000002 0.000029 0.007590 0.287034 8.191544 13 O 0.000262 -0.000010 0.000028 0.000366 0.079394 -0.056827 14 H 0.000003 0.000000 -0.000000 -0.000032 0.058892 0.004530 15 H -0.001194 -0.000142 0.000009 -0.000204 -0.046065 0.000098 16 N -0.009995 -0.000164 -0.000015 -0.000036 0.021095 0.004454 17 O 0.008564 0.000072 -0.000014 0.000051 0.008331 -0.000474 18 O -0.000064 0.000053 -0.000013 0.000111 -0.018856 -0.001362 13 14 15 16 17 18 1 C 0.056180 -0.006110 0.540799 -0.550421 -0.032387 -0.038957 2 C 0.143489 -0.052786 -0.106213 0.312326 0.011317 0.090384 3 C 0.051156 -0.003374 0.051900 0.055538 -0.065738 0.009758 4 C -0.013297 0.004414 -0.011566 0.018263 0.010635 0.005303 5 C 0.010717 -0.000950 0.020694 -0.041545 0.101969 -0.006633 6 C 0.001091 -0.007238 -0.108518 0.136971 -0.042225 -0.002205 7 H 0.000262 0.000003 -0.001194 -0.009995 0.008564 -0.000064 8 H -0.000010 0.000000 -0.000142 -0.000164 0.000072 0.000053 9 H 0.000028 -0.000000 0.000009 -0.000015 -0.000014 -0.000013 10 H 0.000366 -0.000032 -0.000204 -0.000036 0.000051 0.000111 11 C 0.079394 0.058892 -0.046065 0.021095 0.008331 -0.018856 12 O -0.056827 0.004530 0.000098 0.004454 -0.000474 -0.001362 13 O 7.986842 0.252103 -0.002202 -0.058707 0.008602 -0.045051 14 H 0.252103 0.375387 -0.000084 -0.004293 0.000684 -0.003470 15 H -0.002202 -0.000084 0.389202 -0.007889 -0.016778 0.002216 16 N -0.058707 -0.004293 -0.007889 5.925145 0.433399 0.417274 17 O 0.008602 0.000684 -0.016778 0.433399 7.790615 -0.052979 18 O -0.045051 -0.003470 0.002216 0.417274 -0.052979 7.839106 Mulliken charges: 1 1 C -0.471796 2 C 0.627294 3 C -0.635190 4 C 0.138917 5 C -0.161956 6 C 0.242115 7 H 0.200123 8 H 0.170039 9 H 0.191122 10 H 0.179535 11 C 0.736511 12 O -0.471183 13 O -0.414135 14 H 0.382324 15 H 0.295937 16 N 0.348601 17 O -0.163642 18 O -0.194615 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.175860 2 C 0.627294 3 C -0.455655 4 C 0.330039 5 C 0.008083 6 C 0.442239 11 C 0.736511 12 O -0.471183 13 O -0.031811 16 N 0.348601 17 O -0.163642 18 O -0.194615 Electronic spatial extent (au): = 1759.5375 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.3885 Y= -3.0211 Z= -2.6572 Tot= 9.3035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5438 YY= -65.4750 ZZ= -63.9825 XY= -7.3314 XZ= 4.5274 YZ= -2.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7900 YY= -11.1413 ZZ= -9.6487 XY= -7.3314 XZ= 4.5274 YZ= -2.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.3086 YYY= -18.0452 ZZZ= -5.2254 XYY= 38.8557 XXY= -2.8504 XXZ= -9.5431 XZZ= -4.7161 YZZ= 1.6510 YYZ= 1.9085 XYZ= -5.8395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -694.2294 YYYY= -974.3052 ZZZZ= -143.2665 XXXY= -52.6110 XXXZ= 42.7332 YYYX= -62.0704 YYYZ= -9.7960 ZZZX= 4.9609 ZZZY= -3.2016 XXYY= -315.3219 XXZZ= -204.0472 YYZZ= -181.3019 XXYZ= -10.2247 YYXZ= 15.3263 ZZXY= 5.3125 N-N= 7.034341946719D+02 E-N=-2.856316643341D+03 KE= 6.235954318370D+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 0.003872627 0.001931627 -0.001579594 2 6 -0.003477963 -0.006659984 -0.008475195 3 6 -0.002568386 0.000213895 0.000883890 4 6 -0.000455663 0.001421511 -0.000102973 5 6 0.000078273 -0.000110284 0.000243064 6 6 -0.000327285 0.000287205 -0.001174505 7 1 0.000221260 0.000089083 -0.000050869 8 1 -0.000051273 -0.000115548 0.000030188 9 1 -0.000303490 -0.000261685 -0.000005623 10 1 -0.001112469 -0.000780371 0.000600376 11 6 0.005661974 0.007992687 0.011852498 12 8 -0.002410909 -0.001521959 -0.000545917 13 8 -0.003648043 -0.008505587 0.004903057 14 1 0.000031340 -0.001278129 -0.000647237 15 1 0.000464057 0.000167242 -0.000383770 16 7 -0.000061858 0.004965452 0.000732814 17 8 -0.000486675 -0.000996188 -0.001116060 18 8 0.004574482 0.003161034 -0.005164144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011852498 RMS 0.003348581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026157801 RMS 0.005147421 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 0.00232 0.00760 0.01187 0.01436 Eigenvalues --- 0.01483 0.01711 0.01963 0.02012 0.02133 Eigenvalues --- 0.02306 0.02355 0.02641 0.04080 0.06438 Eigenvalues --- 0.07110 0.15973 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.18315 0.20902 0.21986 0.22928 Eigenvalues --- 0.24647 0.24994 0.25000 0.25000 0.25000 Eigenvalues --- 0.26972 0.32327 0.32990 0.33252 0.34546 Eigenvalues --- 0.35538 0.35651 0.35902 0.35902 0.41479 Eigenvalues --- 0.44136 0.49641 0.52743 0.52837 0.59920 Eigenvalues --- 0.99271 0.99757 1.01955 RFO step: Lambda=-1.96621539D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18453387 RMS(Int)= 0.01922803 Iteration 2 RMS(Cart)= 0.03394957 RMS(Int)= 0.00224329 Iteration 3 RMS(Cart)= 0.00131855 RMS(Int)= 0.00206468 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00206468 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00206468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79814 0.00944 0.00000 0.02743 0.02717 2.82531 R2 2.78315 0.00033 0.00000 0.00257 0.00234 2.78549 R3 2.09070 -0.00020 0.00000 -0.00058 -0.00058 2.09012 R4 2.94442 0.00412 0.00000 0.01425 0.01425 2.95866 R5 2.56641 -0.00222 0.00000 -0.00377 -0.00380 2.56260 R6 2.83550 0.00795 0.00000 0.02319 0.02319 2.85869 R7 2.67845 -0.00054 0.00000 -0.00239 -0.00217 2.67628 R8 2.04236 0.00062 0.00000 0.00164 0.00164 2.04400 R9 2.64723 -0.00094 0.00000 -0.00335 -0.00310 2.64413 R10 2.04811 -0.00027 0.00000 -0.00072 -0.00072 2.04739 R11 2.57762 -0.00083 0.00000 -0.00190 -0.00184 2.57578 R12 2.04235 -0.00007 0.00000 -0.00018 -0.00018 2.04218 R13 2.04631 0.00006 0.00000 0.00016 0.00016 2.04647 R14 2.27866 -0.00035 0.00000 -0.00034 -0.00034 2.27832 R15 2.51004 0.00086 0.00000 0.00140 0.00140 2.51144 R16 1.83894 -0.00023 0.00000 -0.00043 -0.00043 1.83852 R17 2.28736 0.00129 0.00000 0.00126 0.00126 2.28863 R18 2.28932 -0.00286 0.00000 -0.00283 -0.00283 2.28649 A1 2.04704 0.00070 0.00000 0.00195 0.00169 2.04874 A2 1.85272 -0.00300 0.00000 -0.01336 -0.01399 1.83873 A3 1.99744 0.01014 0.00000 0.04780 0.04751 2.04495 A4 1.84261 0.00107 0.00000 0.00202 0.00240 1.84501 A5 1.90406 -0.01136 0.00000 -0.06420 -0.06332 1.84074 A6 1.79434 0.00252 0.00000 0.02944 0.02892 1.82326 A7 2.08587 -0.00434 0.00000 -0.01297 -0.01368 2.07219 A8 2.05072 0.02616 0.00000 0.09627 0.09633 2.14705 A9 2.13585 -0.02184 0.00000 -0.08636 -0.08583 2.05001 A10 2.09596 0.00294 0.00000 0.01289 0.01243 2.10839 A11 2.10289 -0.00263 0.00000 -0.01300 -0.01307 2.08981 A12 2.08430 -0.00030 0.00000 -0.00016 -0.00020 2.08410 A13 2.14473 0.00095 0.00000 0.00129 0.00119 2.14592 A14 2.06308 -0.00063 0.00000 -0.00135 -0.00150 2.06158 A15 2.07526 -0.00030 0.00000 0.00050 0.00035 2.07561 A16 2.07640 -0.00017 0.00000 -0.00251 -0.00267 2.07373 A17 2.09826 0.00012 0.00000 0.00099 0.00104 2.09930 A18 2.10709 0.00007 0.00000 0.00092 0.00095 2.10804 A19 2.10800 0.00015 0.00000 0.00601 0.00525 2.11325 A20 2.04706 0.00016 0.00000 -0.00161 -0.00143 2.04563 A21 2.12796 -0.00031 0.00000 -0.00389 -0.00371 2.12425 A22 2.12224 -0.00116 0.00000 -0.00240 -0.01202 2.11022 A23 1.95962 0.00844 0.00000 0.03329 0.02389 1.98351 A24 2.20091 -0.00704 0.00000 -0.02399 -0.03332 2.16759 A25 1.90705 0.00113 0.00000 0.00628 0.00628 1.91333 A26 2.01511 -0.00276 0.00000 -0.01137 -0.01641 1.99870 A27 2.04402 0.00445 0.00000 0.01538 0.01034 2.05436 A28 2.22384 -0.00176 0.00000 -0.00765 -0.01281 2.21102 D1 -0.11624 0.00206 0.00000 0.07678 0.07673 -0.03952 D2 -3.10460 0.00414 0.00000 0.10609 0.10682 -2.99778 D3 1.93697 0.00164 0.00000 0.07072 0.07057 2.00754 D4 -1.05138 0.00372 0.00000 0.10002 0.10066 -0.95072 D5 -2.38001 0.00796 0.00000 0.12217 0.12193 -2.25808 D6 0.91482 0.01004 0.00000 0.15148 0.15202 1.06684 D7 0.14435 -0.00193 0.00000 -0.05668 -0.05695 0.08740 D8 -3.01624 -0.00183 0.00000 -0.02688 -0.02718 -3.04342 D9 -1.91432 0.00068 0.00000 -0.04234 -0.04195 -1.95627 D10 1.20828 0.00078 0.00000 -0.01254 -0.01218 1.19610 D11 2.45114 0.00209 0.00000 -0.04976 -0.04946 2.40167 D12 -0.70945 0.00219 0.00000 -0.01995 -0.01969 -0.72914 D13 -2.93122 -0.00052 0.00000 0.01255 0.01198 -2.91924 D14 0.23101 0.00332 0.00000 0.18723 0.18599 0.41700 D15 1.01931 0.00011 0.00000 0.02770 0.02824 1.04755 D16 -2.10166 0.00395 0.00000 0.20238 0.20226 -1.89940 D17 -0.93057 0.00209 0.00000 0.03636 0.03739 -0.89318 D18 2.23166 0.00593 0.00000 0.21104 0.21140 2.44306 D19 0.05396 -0.00086 0.00000 -0.04361 -0.04389 0.01007 D20 -3.07877 -0.00078 0.00000 -0.00680 -0.00733 -3.08610 D21 3.03454 0.00141 0.00000 -0.05740 -0.05601 2.97853 D22 -0.09819 0.00148 0.00000 -0.02059 -0.01945 -0.11764 D23 3.14159 0.00040 0.00000 0.03890 0.03859 -3.10300 D24 -0.02906 0.00863 0.00000 0.28199 0.28177 0.25271 D25 0.15794 0.00073 0.00000 0.06157 0.06180 0.21974 D26 -3.01271 0.00897 0.00000 0.30466 0.30497 -2.70773 D27 -0.01316 -0.00056 0.00000 -0.01209 -0.01169 -0.02485 D28 3.11155 0.00018 0.00000 0.01874 0.01898 3.13053 D29 3.11966 -0.00064 0.00000 -0.04858 -0.04819 3.07147 D30 -0.03881 0.00009 0.00000 -0.01774 -0.01752 -0.05634 D31 0.03953 0.00043 0.00000 0.03174 0.03185 0.07139 D32 3.12402 0.00083 0.00000 0.01964 0.01971 -3.13945 D33 -3.08506 -0.00031 0.00000 0.00071 0.00097 -3.08410 D34 -0.00057 0.00010 0.00000 -0.01138 -0.01118 -0.01175 D35 -0.10661 0.00081 0.00000 0.00463 0.00466 -0.10195 D36 3.05487 0.00070 0.00000 -0.02661 -0.02649 3.02838 D37 3.09238 0.00040 0.00000 0.01678 0.01687 3.10925 D38 -0.02933 0.00029 0.00000 -0.01446 -0.01428 -0.04361 D39 -3.09902 -0.00549 0.00000 -0.15187 -0.14991 3.03425 D40 0.01194 0.00333 0.00000 0.10491 0.10296 0.11490 Item Value Threshold Converged? Maximum Force 0.026158 0.000450 NO RMS Force 0.005147 0.000300 NO Maximum Displacement 0.914338 0.001800 NO RMS Displacement 0.206046 0.001200 NO Predicted change in Energy=-1.427665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047619 0.066256 -0.044502 2 6 0 -0.079342 0.057766 1.450226 3 6 0 1.095717 0.056305 2.127104 4 6 0 2.331254 0.074929 1.435149 5 6 0 2.421808 0.066446 0.038892 6 6 0 1.274190 0.124278 -0.694264 7 1 0 1.291934 0.224669 -1.772399 8 1 0 3.388209 0.079439 -0.444590 9 1 0 3.243630 0.083522 2.019374 10 1 0 1.092655 -0.001881 3.207170 11 6 0 -1.343292 -0.180506 2.246522 12 8 0 -1.332990 -0.140023 3.451434 13 8 0 -2.342763 -0.676308 1.524396 14 1 0 -3.089300 -0.897132 2.107881 15 1 0 -0.490523 -0.899377 -0.352272 16 7 0 -0.918143 1.145326 -0.771879 17 8 0 -1.052731 0.963883 -1.961712 18 8 0 -1.199031 2.149119 -0.157465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495089 0.000000 3 C 2.454218 1.356072 0.000000 4 C 2.801513 2.410705 1.416227 0.000000 5 C 2.470835 2.871880 2.473711 1.399216 0.000000 6 C 1.474020 2.536791 2.827824 2.377859 1.363044 7 H 2.192059 3.506218 3.908064 3.375051 2.140660 8 H 3.459069 3.951545 3.445237 2.156523 1.080673 9 H 3.884868 3.371459 2.150785 1.083431 2.144293 10 H 3.446481 2.112815 1.081636 2.163351 3.436466 11 C 2.643568 1.512756 2.453387 3.771719 4.371567 12 O 3.730455 2.369722 2.773268 4.187875 5.078049 13 O 2.877591 2.380638 3.566949 4.734845 5.045745 14 H 3.848726 3.225551 4.292293 5.547961 5.965024 15 H 1.106044 2.081873 3.094639 3.479450 3.093137 16 N 1.565657 2.612303 3.694009 4.071278 3.602306 17 O 2.343433 3.661947 4.707222 4.876501 4.108556 18 O 2.382610 2.865682 3.855515 4.393358 4.181693 6 7 8 9 10 6 C 0.000000 7 H 1.082944 0.000000 8 H 2.129184 2.485667 0.000000 9 H 3.353235 4.266917 2.468205 0.000000 10 H 3.907691 4.988701 4.314108 2.458627 0.000000 11 C 3.948712 4.822894 5.449474 4.600127 2.624612 12 O 4.904493 5.857615 6.125103 4.800648 2.441823 13 O 4.318071 4.989152 6.106726 5.659517 3.884414 14 H 5.285389 5.959045 7.030428 6.409018 4.415728 15 H 2.068584 2.541139 4.001396 4.531522 3.997697 16 N 2.419688 2.594820 4.448360 5.122390 4.603501 17 O 2.779555 2.465711 4.775547 5.923073 5.679147 18 O 3.241135 3.537856 5.040713 5.361208 4.604280 11 12 13 14 15 11 C 0.000000 12 O 1.205635 0.000000 13 O 1.328995 2.240696 0.000000 14 H 1.892436 2.337300 0.972900 0.000000 15 H 2.828025 3.969200 2.646212 3.578547 0.000000 16 N 3.324053 4.434026 3.258953 4.144704 2.130667 17 O 4.370731 5.531663 4.062924 4.916561 2.525492 18 O 3.350690 4.275777 3.481353 4.240820 3.135804 16 17 18 16 N 0.000000 17 O 1.211089 0.000000 18 O 1.209960 2.163676 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 0.627100 0.201356 -0.450969 2 6 0 -0.621075 -0.484298 0.004253 3 6 0 -0.564871 -1.803928 0.311413 4 6 0 0.653555 -2.519488 0.215953 5 6 0 1.847608 -1.934510 -0.219756 6 6 0 1.864718 -0.598396 -0.488821 7 1 0 2.783556 -0.077701 -0.728367 8 1 0 2.752764 -2.522017 -0.277913 9 1 0 0.651123 -3.569758 0.481940 10 1 0 -1.468132 -2.328254 0.592729 11 6 0 -1.989620 0.155033 -0.078033 12 8 0 -2.966402 -0.417198 0.336701 13 8 0 -2.028880 1.232245 -0.855400 14 1 0 -2.948322 1.537557 -0.944540 15 1 0 0.431721 0.500575 -1.497692 16 7 0 1.013999 1.535424 0.271428 17 8 0 1.881766 2.173427 -0.282352 18 8 0 0.587867 1.713653 1.389752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1613753 0.9745177 0.6042154 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 692.8321605194 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 0.627100 0.201356 -0.450969 2 C 2 1.9255 1.100 -0.621075 -0.484298 0.004253 3 C 3 1.9255 1.100 -0.564871 -1.803928 0.311413 4 C 4 1.9255 1.100 0.653555 -2.519488 0.215953 5 C 5 1.9255 1.100 1.847608 -1.934510 -0.219756 6 C 6 1.9255 1.100 1.864718 -0.598396 -0.488821 7 H 7 1.4430 1.100 2.783556 -0.077701 -0.728367 8 H 8 1.4430 1.100 2.752764 -2.522017 -0.277913 9 H 9 1.4430 1.100 0.651123 -3.569758 0.481940 10 H 10 1.4430 1.100 -1.468132 -2.328254 0.592729 11 C 11 1.9255 1.100 -1.989620 0.155033 -0.078033 12 O 12 1.7500 1.100 -2.966402 -0.417198 0.336701 13 O 13 1.7500 1.100 -2.028880 1.232245 -0.855400 14 H 14 1.4430 1.100 -2.948322 1.537557 -0.944540 15 H 15 1.4430 1.100 0.431721 0.500575 -1.497692 16 N 16 1.8300 1.100 1.013999 1.535424 0.271428 17 O 17 1.7500 1.100 1.881766 2.173427 -0.282352 18 O 18 1.7500 1.100 0.587867 1.713653 1.389752 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.41D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.935215 0.013317 -0.026153 0.352863 Ang= 41.47 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= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1369 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1444 248. Error on total polarization charges = 0.00825 SCF Done: E(RB3LYP) = -625.864731922 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 -0.005232029 -0.005107416 0.005465073 2 6 -0.004313731 0.005347357 -0.008228227 3 6 0.001108963 -0.000585788 0.001478641 4 6 0.000597530 -0.000297127 0.000167193 5 6 0.000419672 0.000452537 -0.000186099 6 6 0.002808718 0.000637995 0.001546628 7 1 -0.000293505 -0.000508077 0.000245253 8 1 0.000039974 -0.000413358 -0.000083663 9 1 0.000124585 0.000665453 0.000082746 10 1 -0.000396048 -0.000268437 -0.000235385 11 6 0.008188268 -0.020140129 0.008895422 12 8 -0.002462079 0.010504147 -0.000497908 13 8 -0.000237882 0.008685921 -0.010018937 14 1 0.000572350 0.000398002 0.000539831 15 1 -0.001097685 0.001485844 -0.001579533 16 7 0.015546791 0.008510530 -0.005918405 17 8 -0.008198501 -0.005010316 0.000635502 18 8 -0.007175388 -0.004357139 0.007691869 ------------------------------------------------------------------- Cartesian Forces: Max 0.020140129 RMS 0.005506619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011689679 RMS 0.004074924 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.39D-03 DEPred=-1.43D-02 R=-1.67D-01 Trust test=-1.67D-01 RLast= 6.72D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00456 0.00858 0.01236 0.01451 Eigenvalues --- 0.01708 0.01959 0.01998 0.02133 0.02303 Eigenvalues --- 0.02357 0.02628 0.03595 0.04191 0.06311 Eigenvalues --- 0.07429 0.15951 0.15961 0.15999 0.15999 Eigenvalues --- 0.16007 0.18846 0.21060 0.21689 0.21985 Eigenvalues --- 0.23001 0.24692 0.25000 0.25000 0.26888 Eigenvalues --- 0.27157 0.32398 0.32989 0.33444 0.34914 Eigenvalues --- 0.35538 0.35652 0.35901 0.35902 0.41471 Eigenvalues --- 0.44143 0.49648 0.52743 0.52837 0.59920 Eigenvalues --- 0.99265 0.99746 1.01954 RFO step: Lambda=-6.74343971D-03 EMin= 2.41604819D-03 Quartic linear search produced a step of -0.63157. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.09100139 RMS(Int)= 0.02480525 Iteration 2 RMS(Cart)= 0.02714749 RMS(Int)= 0.00668758 Iteration 3 RMS(Cart)= 0.00155108 RMS(Int)= 0.00649601 Iteration 4 RMS(Cart)= 0.00001622 RMS(Int)= 0.00649600 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00649600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82531 -0.00869 -0.01716 0.01904 0.00202 2.82733 R2 2.78549 0.00213 -0.00148 0.00371 0.00236 2.78786 R3 2.09012 -0.00041 0.00036 -0.00096 -0.00059 2.08953 R4 2.95866 -0.00184 -0.00900 0.01214 0.00315 2.96181 R5 2.56260 0.00113 0.00240 -0.00340 -0.00097 2.56163 R6 2.85869 -0.00554 -0.01465 0.01803 0.00338 2.86207 R7 2.67628 0.00045 0.00137 -0.00158 -0.00033 2.67595 R8 2.04400 -0.00022 -0.00103 0.00146 0.00043 2.04443 R9 2.64413 0.00080 0.00196 -0.00210 -0.00029 2.64384 R10 2.04739 0.00016 0.00045 -0.00059 -0.00013 2.04725 R11 2.57578 0.00110 0.00116 -0.00099 0.00012 2.57590 R12 2.04218 0.00007 0.00011 -0.00012 -0.00001 2.04217 R13 2.04647 -0.00030 -0.00010 -0.00010 -0.00020 2.04627 R14 2.27832 -0.00017 0.00021 -0.00040 -0.00018 2.27814 R15 2.51144 0.00150 -0.00088 0.00220 0.00132 2.51275 R16 1.83852 -0.00020 0.00027 -0.00055 -0.00028 1.83823 R17 2.28863 0.00106 -0.00080 0.00162 0.00083 2.28945 R18 2.28649 0.00192 0.00179 -0.00229 -0.00051 2.28599 A1 2.04874 -0.00138 -0.00107 -0.00129 -0.00225 2.04649 A2 1.83873 0.00314 0.00884 -0.00787 0.00136 1.84009 A3 2.04495 -0.00890 -0.03000 0.03189 0.00210 2.04705 A4 1.84501 -0.00035 -0.00152 0.00537 0.00366 1.84868 A5 1.84074 0.00942 0.03999 -0.04492 -0.00552 1.83522 A6 1.82326 -0.00166 -0.01827 0.01964 0.00170 1.82496 A7 2.07219 0.00390 0.00864 -0.00962 -0.00061 2.07158 A8 2.14705 -0.00971 -0.06084 0.08569 0.02481 2.17186 A9 2.05001 0.00592 0.05421 -0.07544 -0.02162 2.02839 A10 2.10839 -0.00153 -0.00785 0.00932 0.00174 2.11013 A11 2.08981 0.00035 0.00826 -0.01189 -0.00361 2.08620 A12 2.08410 0.00118 0.00013 0.00218 0.00230 2.08640 A13 2.14592 -0.00111 -0.00075 0.00033 -0.00038 2.14554 A14 2.06158 0.00055 0.00095 -0.00112 -0.00010 2.06147 A15 2.07561 0.00057 -0.00022 0.00071 0.00056 2.07617 A16 2.07373 -0.00025 0.00169 -0.00221 -0.00044 2.07329 A17 2.09930 0.00011 -0.00066 0.00104 0.00035 2.09966 A18 2.10804 0.00010 -0.00060 0.00087 0.00026 2.10830 A19 2.11325 0.00027 -0.00332 0.00366 0.00077 2.11401 A20 2.04563 -0.00041 0.00090 -0.00115 -0.00037 2.04527 A21 2.12425 0.00014 0.00234 -0.00257 -0.00035 2.12391 A22 2.11022 0.00639 0.00759 0.00499 0.01167 2.12190 A23 1.98351 -0.01169 -0.01509 0.01915 0.00314 1.98666 A24 2.16759 0.00798 0.02104 -0.01310 0.00702 2.17460 A25 1.91333 -0.00158 -0.00396 0.00316 -0.00080 1.91252 A26 1.99870 0.00439 0.01037 0.01811 -0.00543 1.99327 A27 2.05436 -0.00545 -0.00653 0.03271 -0.00764 2.04673 A28 2.21102 0.00361 0.00809 0.02142 -0.00602 2.20501 D1 -0.03952 -0.00102 -0.04846 0.02361 -0.02480 -0.06432 D2 -2.99778 -0.00236 -0.06746 0.02773 -0.04035 -3.03813 D3 2.00754 0.00002 -0.04457 0.02395 -0.02048 1.98706 D4 -0.95072 -0.00132 -0.06357 0.02807 -0.03603 -0.98675 D5 -2.25808 -0.00476 -0.07700 0.06057 -0.01623 -2.27431 D6 1.06684 -0.00610 -0.09601 0.06469 -0.03178 1.03506 D7 0.08740 0.00149 0.03597 -0.01415 0.02196 0.10935 D8 -3.04342 0.00160 0.01717 -0.00812 0.00924 -3.03419 D9 -1.95627 -0.00142 0.02649 -0.00733 0.01888 -1.93738 D10 1.19610 -0.00132 0.00769 -0.00130 0.00616 1.20226 D11 2.40167 -0.00323 0.03124 -0.01325 0.01776 2.41944 D12 -0.72914 -0.00313 0.01244 -0.00722 0.00504 -0.72410 D13 -2.91924 0.00692 -0.00756 0.15963 0.14939 -2.76985 D14 0.41700 -0.00635 -0.11747 -0.20591 -0.31960 0.09740 D15 1.04755 0.00745 -0.01784 0.17718 0.15601 1.20356 D16 -1.89940 -0.00582 -0.12774 -0.18836 -0.31297 -2.21237 D17 -0.89318 0.00488 -0.02361 0.18070 0.15341 -0.73976 D18 2.44306 -0.00839 -0.13352 -0.18484 -0.31557 2.12749 D19 0.01007 0.00018 0.02772 -0.01528 0.01267 0.02273 D20 -3.08610 0.00032 0.00463 -0.00523 -0.00016 -3.08626 D21 2.97853 -0.00019 0.03538 -0.00257 0.03167 3.01019 D22 -0.11764 -0.00005 0.01229 0.00748 0.01884 -0.09880 D23 -3.10300 0.00687 -0.02437 0.07658 0.05289 -3.05012 D24 0.25271 -0.00693 -0.17795 0.02493 -0.15337 0.09934 D25 0.21974 0.00572 -0.03903 0.07444 0.03576 0.25550 D26 -2.70773 -0.00808 -0.19261 0.02279 -0.17049 -2.87823 D27 -0.02485 0.00033 0.00738 -0.00314 0.00394 -0.02091 D28 3.13053 -0.00018 -0.01199 0.00459 -0.00756 3.12297 D29 3.07147 0.00017 0.03044 -0.01352 0.01661 3.08808 D30 -0.05634 -0.00034 0.01107 -0.00579 0.00511 -0.05123 D31 0.07139 0.00014 -0.02012 0.01273 -0.00745 0.06393 D32 -3.13945 -0.00046 -0.01245 0.00791 -0.00456 3.13917 D33 -3.08410 0.00066 -0.00061 0.00493 0.00413 -3.07996 D34 -0.01175 0.00006 0.00706 0.00011 0.00703 -0.00472 D35 -0.10195 -0.00110 -0.00294 -0.00337 -0.00632 -0.10827 D36 3.02838 -0.00122 0.01673 -0.00967 0.00698 3.03536 D37 3.10925 -0.00050 -0.01065 0.00147 -0.00923 3.10001 D38 -0.04361 -0.00062 0.00902 -0.00483 0.00407 -0.03954 D39 3.03425 0.00707 0.09468 0.01147 0.10517 3.13941 D40 0.11490 -0.00691 -0.06503 -0.04489 -0.10894 0.00596 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.004075 0.000300 NO Maximum Displacement 0.516507 0.001800 NO RMS Displacement 0.108262 0.001200 NO Predicted change in Energy=-3.925275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008867 0.054999 -0.063190 2 6 0 -0.055158 0.017031 1.431770 3 6 0 1.113231 0.004325 2.118965 4 6 0 2.355831 0.054030 1.441706 5 6 0 2.460892 0.093691 0.047158 6 6 0 1.319830 0.160608 -0.695515 7 1 0 1.347347 0.291032 -1.770118 8 1 0 3.431867 0.133290 -0.425583 9 1 0 3.261446 0.059215 2.036269 10 1 0 1.096511 -0.075084 3.197781 11 6 0 -1.311784 -0.217176 2.244103 12 8 0 -1.308052 -0.145391 3.447496 13 8 0 -2.380066 -0.510179 1.508575 14 1 0 -3.147621 -0.649698 2.089640 15 1 0 -0.426652 -0.913454 -0.395143 16 7 0 -0.891513 1.132191 -0.782281 17 8 0 -1.141224 0.877438 -1.940098 18 8 0 -1.472354 1.929841 -0.082470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496159 0.000000 3 C 2.454277 1.355556 0.000000 4 C 2.802947 2.411294 1.416052 0.000000 5 C 2.472526 2.872896 2.473168 1.399062 0.000000 6 C 1.475271 2.537035 2.826377 2.377472 1.363109 7 H 2.192859 3.506306 3.906658 3.374763 2.140425 8 H 3.460651 3.952546 3.444913 2.156595 1.080668 9 H 3.886218 3.371507 2.150506 1.083360 2.144443 10 H 3.445680 2.110360 1.081863 2.164799 3.437505 11 C 2.663695 1.514545 2.438323 3.764146 4.376789 12 O 3.748727 2.378923 2.765868 4.181747 5.081771 13 O 2.900424 2.385172 3.583352 4.769856 5.092668 14 H 3.870795 3.231200 4.310855 5.585968 6.014963 15 H 1.105730 2.083608 3.087766 3.471635 3.089965 16 N 1.567322 2.616313 3.702473 4.080906 3.606254 17 O 2.341244 3.645454 4.724499 4.933964 4.187922 18 O 2.378486 2.821384 3.903739 4.527337 4.342658 6 7 8 9 10 6 C 0.000000 7 H 1.082838 0.000000 8 H 2.129392 2.485534 0.000000 9 H 3.353028 4.266860 2.468855 0.000000 10 H 3.906812 4.987683 4.315793 2.460506 0.000000 11 C 3.963517 4.841820 5.454564 4.586285 2.594142 12 O 4.915683 5.870699 6.127417 4.786830 2.418517 13 O 4.358578 5.028457 6.159024 5.694675 3.889641 14 H 5.326519 5.998954 7.087248 6.448376 4.423891 15 H 2.072205 2.547237 3.998096 4.523264 3.991490 16 N 2.416928 2.587637 4.451589 5.132501 4.609842 17 O 2.849495 2.562372 4.874492 5.988697 5.684414 18 O 3.361889 3.672133 5.234186 5.513362 4.623725 11 12 13 14 15 11 C 0.000000 12 O 1.205538 0.000000 13 O 1.329691 2.245372 0.000000 14 H 1.892415 2.341391 0.972750 0.000000 15 H 2.869474 4.016548 2.757281 3.694237 0.000000 16 N 3.340123 4.438100 3.187663 4.063630 2.133222 17 O 4.328373 5.486363 3.918362 4.753585 2.470788 18 O 3.169922 4.098078 3.051076 3.765449 3.045584 16 17 18 16 N 0.000000 17 O 1.211527 0.000000 18 O 1.209692 2.160551 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 0.639400 0.305799 -0.425799 2 6 0 -0.471269 -0.620102 -0.041594 3 6 0 -0.172293 -1.910111 0.248270 4 6 0 1.166247 -2.371121 0.216883 5 6 0 2.245015 -1.551336 -0.131810 6 6 0 2.012516 -0.231937 -0.383196 7 1 0 2.822297 0.464493 -0.561462 8 1 0 3.250517 -1.947253 -0.139569 9 1 0 1.355751 -3.406451 0.473495 10 1 0 -0.970177 -2.603872 0.477410 11 6 0 -1.943766 -0.282442 -0.149216 12 8 0 -2.794734 -1.031107 0.261487 13 8 0 -2.185413 0.886328 -0.735442 14 1 0 -3.145257 1.039559 -0.773688 15 1 0 0.449797 0.570084 -1.482608 16 7 0 0.715814 1.683605 0.317376 17 8 0 1.339624 2.534950 -0.277493 18 8 0 -0.063068 1.868041 1.224394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414400 1.0205769 0.5969019 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 694.0793836747 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 0.639400 0.305799 -0.425799 2 C 2 1.9255 1.100 -0.471269 -0.620102 -0.041594 3 C 3 1.9255 1.100 -0.172293 -1.910111 0.248270 4 C 4 1.9255 1.100 1.166247 -2.371121 0.216883 5 C 5 1.9255 1.100 2.245015 -1.551336 -0.131810 6 C 6 1.9255 1.100 2.012516 -0.231937 -0.383196 7 H 7 1.4430 1.100 2.822297 0.464493 -0.561462 8 H 8 1.4430 1.100 3.250517 -1.947253 -0.139569 9 H 9 1.4430 1.100 1.355751 -3.406451 0.473495 10 H 10 1.4430 1.100 -0.970177 -2.603872 0.477410 11 C 11 1.9255 1.100 -1.943766 -0.282442 -0.149216 12 O 12 1.7500 1.100 -2.794734 -1.031107 0.261487 13 O 13 1.7500 1.100 -2.185413 0.886328 -0.735442 14 H 14 1.4430 1.100 -3.145257 1.039559 -0.773688 15 H 15 1.4430 1.100 0.449797 0.570084 -1.482608 16 N 16 1.8300 1.100 0.715814 1.683605 0.317376 17 O 17 1.7500 1.100 1.339624 2.534950 -0.277493 18 O 18 1.7500 1.100 -0.063068 1.868041 1.224394 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.32D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.967600 0.011628 -0.010291 0.252009 Ang= 29.25 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994268 0.001517 0.014037 -0.105984 Ang= 12.28 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= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 601 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1160 1091. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -625.863697655 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.009988091 0.003469432 0.002294178 2 6 -0.002086433 0.000167716 -0.002347960 3 6 0.002433594 -0.000181188 0.000541723 4 6 0.001360608 0.000470033 -0.000273668 5 6 0.001624055 0.000770240 -0.000475900 6 6 0.002414774 -0.003161066 0.003693643 7 1 -0.000458692 0.000042836 -0.000100192 8 1 0.000131775 0.000056244 0.000172873 9 1 0.000148273 0.000227205 0.000077374 10 1 -0.000143792 -0.000656211 -0.000485037 11 6 -0.002985164 0.004577405 0.001421460 12 8 0.001603833 0.000305012 -0.001550793 13 8 0.003669760 0.000197882 -0.006522627 14 1 0.000612354 -0.000084176 0.000454029 15 1 -0.002669403 0.003483035 -0.002454790 16 7 -0.040526450 -0.029643400 0.010665640 17 8 0.013090015 0.008692266 -0.007470505 18 8 0.011792802 0.011266735 0.002360554 ------------------------------------------------------------------- Cartesian Forces: Max 0.040526450 RMS 0.008047735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013225174 RMS 0.004472418 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 Iteration 1 RMS(Cart)= 0.09272757 RMS(Int)= 0.02408615 Iteration 2 RMS(Cart)= 0.02663103 RMS(Int)= 0.00145931 Iteration 3 RMS(Cart)= 0.00135776 RMS(Int)= 0.00000143 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 3 2 1 DE= 2.39D-03 DEPred=-3.93D-03 R=-6.08D-01 Trust test=-6.08D-01 RLast= 6.72D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63157. Iteration 1 RMS(Cart)= 0.12867725 RMS(Int)= 0.00740981 Iteration 2 RMS(Cart)= 0.00963571 RMS(Int)= 0.00338903 Iteration 3 RMS(Cart)= 0.00005729 RMS(Int)= 0.00338888 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00338888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82531 -0.00869 -0.01716 0.00000 -0.01515 2.81016 R2 2.78549 0.00213 -0.00148 0.00000 0.00088 2.78637 R3 2.09012 -0.00041 0.00036 0.00000 -0.00023 2.08989 R4 2.95866 -0.00184 -0.00900 0.00000 -0.00585 2.95281 R5 2.56260 0.00113 0.00240 0.00000 0.00143 2.56403 R6 2.85869 -0.00554 -0.01465 0.00000 -0.01127 2.84743 R7 2.67628 0.00045 0.00137 0.00000 0.00105 2.67733 R8 2.04400 -0.00022 -0.00103 0.00000 -0.00061 2.04339 R9 2.64413 0.00080 0.00196 0.00000 0.00167 2.64581 R10 2.04739 0.00016 0.00045 0.00000 0.00032 2.04771 R11 2.57578 0.00110 0.00116 0.00000 0.00128 2.57706 R12 2.04218 0.00007 0.00011 0.00000 0.00010 2.04228 R13 2.04647 -0.00030 -0.00010 0.00000 -0.00030 2.04617 R14 2.27832 -0.00017 0.00021 0.00000 0.00003 2.27835 R15 2.51144 0.00150 -0.00088 0.00000 0.00043 2.51187 R16 1.83852 -0.00020 0.00027 0.00000 -0.00001 1.83850 R17 2.28863 0.00106 -0.00080 0.00000 0.00003 2.28866 R18 2.28649 0.00192 0.00179 0.00000 0.00128 2.28777 A1 2.04874 -0.00138 -0.00107 0.00000 -0.00348 2.04526 A2 1.83873 0.00314 0.00884 0.00000 0.01045 1.84918 A3 2.04495 -0.00890 -0.03000 0.00000 -0.02766 2.01729 A4 1.84501 -0.00035 -0.00152 0.00000 0.00200 1.84701 A5 1.84074 0.00942 0.03999 0.00000 0.03435 1.87509 A6 1.82326 -0.00166 -0.01827 0.00000 -0.01646 1.80680 A7 2.07219 0.00390 0.00864 0.00000 0.00792 2.08011 A8 2.14705 -0.00971 -0.06084 0.00000 -0.03608 2.11097 A9 2.05001 0.00592 0.05421 0.00000 0.03256 2.08257 A10 2.10839 -0.00153 -0.00785 0.00000 -0.00616 2.10223 A11 2.08981 0.00035 0.00826 0.00000 0.00461 2.09442 A12 2.08410 0.00118 0.00013 0.00000 0.00240 2.08650 A13 2.14592 -0.00111 -0.00075 0.00000 -0.00117 2.14475 A14 2.06158 0.00055 0.00095 0.00000 0.00082 2.06239 A15 2.07561 0.00057 -0.00022 0.00000 0.00031 2.07592 A16 2.07373 -0.00025 0.00169 0.00000 0.00123 2.07496 A17 2.09930 0.00011 -0.00066 0.00000 -0.00030 2.09900 A18 2.10804 0.00010 -0.00060 0.00000 -0.00033 2.10771 A19 2.11325 0.00027 -0.00332 0.00000 -0.00262 2.11063 A20 2.04563 -0.00041 0.00090 0.00000 0.00051 2.04614 A21 2.12425 0.00014 0.00234 0.00000 0.00197 2.12622 A22 2.11022 0.00639 0.00759 0.00000 0.01141 2.12163 A23 1.98351 -0.01169 -0.01509 0.00000 -0.01981 1.96371 A24 2.16759 0.00798 0.02104 0.00000 0.02013 2.18771 A25 1.91333 -0.00158 -0.00396 0.00000 -0.00477 1.90856 A26 1.99870 0.00439 0.01037 0.00000 -0.01060 1.98809 A27 2.05436 -0.00545 -0.00653 0.00000 -0.02965 2.02471 A28 2.21102 0.00361 0.00809 0.00000 -0.01497 2.19605 D1 -0.03952 -0.00102 -0.04846 0.00000 -0.07327 -0.11279 D2 -2.99778 -0.00236 -0.06746 0.00000 -0.10765 -3.10543 D3 2.00754 0.00002 -0.04457 0.00000 -0.06517 1.94238 D4 -0.95072 -0.00132 -0.06357 0.00000 -0.09955 -1.05027 D5 -2.25808 -0.00476 -0.07700 0.00000 -0.09337 -2.35146 D6 1.06684 -0.00610 -0.09601 0.00000 -0.12775 0.93908 D7 0.08740 0.00149 0.03597 0.00000 0.05801 0.14541 D8 -3.04342 0.00160 0.01717 0.00000 0.02649 -3.01694 D9 -1.95627 -0.00142 0.02649 0.00000 0.04533 -1.91093 D10 1.19610 -0.00132 0.00769 0.00000 0.01381 1.20991 D11 2.40167 -0.00323 0.03124 0.00000 0.04887 2.45055 D12 -0.72914 -0.00313 0.01244 0.00000 0.01735 -0.71180 D13 -2.91924 0.00692 -0.00756 0.00000 0.13990 -2.77934 D14 0.41700 -0.00635 -0.11747 0.00000 -0.43471 -0.01771 D15 1.04755 0.00745 -0.01784 0.00000 0.13603 1.18358 D16 -1.89940 -0.00582 -0.12774 0.00000 -0.43859 -2.33799 D17 -0.89318 0.00488 -0.02361 0.00000 0.12746 -0.76572 D18 2.44306 -0.00839 -0.13352 0.00000 -0.44716 1.99590 D19 0.01007 0.00018 0.02772 0.00000 0.04041 0.05048 D20 -3.08610 0.00032 0.00463 0.00000 0.00453 -3.08157 D21 2.97853 -0.00019 0.03538 0.00000 0.06705 3.04557 D22 -0.11764 -0.00005 0.01229 0.00000 0.03117 -0.08647 D23 -3.10300 0.00687 -0.02437 0.00000 0.02814 -3.07486 D24 0.25271 -0.00693 -0.17795 0.00000 -0.33074 -0.07803 D25 0.21974 0.00572 -0.03903 0.00000 -0.00385 0.21589 D26 -2.70773 -0.00808 -0.19261 0.00000 -0.36273 -3.07047 D27 -0.02485 0.00033 0.00738 0.00000 0.01134 -0.01351 D28 3.13053 -0.00018 -0.01199 0.00000 -0.01956 3.11097 D29 3.07147 0.00017 0.03044 0.00000 0.04711 3.11858 D30 -0.05634 -0.00034 0.01107 0.00000 0.01621 -0.04013 D31 0.07139 0.00014 -0.02012 0.00000 -0.02758 0.04380 D32 3.14373 -0.00046 -0.01245 0.00000 -0.01705 3.12668 D33 -3.08410 0.00066 -0.00061 0.00000 0.00355 -3.08054 D34 -0.01175 0.00006 0.00706 0.00000 0.01408 0.00233 D35 -0.10195 -0.00110 -0.00294 0.00000 -0.00933 -0.11129 D36 3.02838 -0.00122 0.01673 0.00000 0.02365 3.05202 D37 3.10925 -0.00050 -0.01065 0.00000 -0.01992 3.08933 D38 -0.04361 -0.00062 0.00902 0.00000 0.01306 -0.03055 D39 3.03425 0.00707 0.09468 0.00000 0.19970 -3.04924 D40 0.11490 -0.00691 -0.06503 0.00000 -0.17382 -0.05892 Item Value Threshold Converged? Maximum Force 0.013225 0.000450 NO RMS Force 0.004472 0.000300 NO Maximum Displacement 0.597403 0.001800 NO RMS Displacement 0.129963 0.001200 NO Predicted change in Energy=-1.210436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015990 0.020097 -0.037185 2 6 0 -0.011101 -0.020691 1.449082 3 6 0 1.161267 -0.037426 2.131910 4 6 0 2.395595 0.045243 1.441354 5 6 0 2.482086 0.130912 0.046556 6 6 0 1.331073 0.187694 -0.682612 7 1 0 1.341345 0.336586 -1.755062 8 1 0 3.446283 0.206055 -0.435780 9 1 0 3.308434 0.057841 2.025098 10 1 0 1.157986 -0.123176 3.209816 11 6 0 -1.302628 -0.235166 2.194994 12 8 0 -1.348705 -0.202571 3.399323 13 8 0 -2.356441 -0.278339 1.386013 14 1 0 -3.169170 -0.333566 1.917935 15 1 0 -0.362820 -0.962430 -0.375133 16 7 0 -0.965091 1.038333 -0.702219 17 8 0 -1.219405 0.790330 -1.860058 18 8 0 -1.661035 1.676985 0.055032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487073 0.000000 3 C 2.453557 1.356828 0.000000 4 C 2.801647 2.407611 1.416781 0.000000 5 C 2.470004 2.864619 2.474187 1.400100 0.000000 6 C 1.474485 2.527642 2.828612 2.380069 1.363723 7 H 2.192677 3.496183 3.909075 3.378373 2.142294 8 H 3.458376 3.944316 3.445812 2.157184 1.080727 9 H 3.885179 3.370055 2.151932 1.083601 2.145418 10 H 3.444952 2.115999 1.081316 2.165063 3.438606 11 C 2.605098 1.506793 2.472621 3.784634 4.367363 12 O 3.704263 2.371857 2.816659 4.232592 5.101688 13 O 2.782622 2.360292 3.603979 4.763361 5.037159 14 H 3.754041 3.207977 4.345822 5.597967 5.971139 15 H 1.105922 2.082867 3.076319 3.453097 3.076801 16 N 1.562560 2.580644 3.702829 4.107961 3.642404 17 O 2.332879 3.614991 4.721079 4.952040 4.215572 18 O 2.359278 2.747319 3.901027 4.587016 4.422201 6 7 8 9 10 6 C 0.000000 7 H 1.082786 0.000000 8 H 2.129642 2.487632 0.000000 9 H 3.355370 4.270451 2.469188 0.000000 10 H 3.908656 4.989491 4.316835 2.461859 0.000000 11 C 3.923749 4.787529 5.446816 4.623484 2.664024 12 O 4.898542 5.839071 6.153609 4.862638 2.515098 13 O 4.253722 4.890613 6.101243 5.710713 3.962515 14 H 5.223672 5.855319 7.042399 6.490303 4.520785 15 H 2.070411 2.548690 3.984758 4.503350 3.983598 16 N 2.448743 2.630698 4.497099 5.163587 4.600062 17 O 2.873063 2.602757 4.913104 6.011015 5.673632 18 O 3.422691 3.753318 5.337530 5.585553 4.597839 11 12 13 14 15 11 C 0.000000 12 O 1.205652 0.000000 13 O 1.329224 2.252708 0.000000 14 H 1.889557 2.350694 0.972893 0.000000 15 H 2.831555 3.974403 2.746660 3.678211 0.000000 16 N 3.182699 4.302284 2.833759 3.688533 2.114891 17 O 4.183541 5.353846 3.601650 4.397495 2.451715 18 O 2.892095 3.848970 2.465439 3.128450 2.972695 16 17 18 16 N 0.000000 17 O 1.211104 0.000000 18 O 1.210638 2.156099 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 0.462585 0.548627 -0.407270 2 6 0 -0.075078 -0.796413 -0.070858 3 6 0 0.790152 -1.807384 0.194276 4 6 0 2.186977 -1.571046 0.211348 5 6 0 2.748957 -0.316251 -0.053135 6 6 0 1.919808 0.740329 -0.289547 7 1 0 2.299261 1.746264 -0.418135 8 1 0 3.820432 -0.180367 -0.015099 9 1 0 2.842768 -2.398339 0.455713 10 1 0 0.415487 -2.803493 0.385682 11 6 0 -1.544892 -1.099419 -0.205986 12 8 0 -2.003103 -2.163544 0.127598 13 8 0 -2.255457 -0.030039 -0.550021 14 1 0 -3.201797 -0.255658 -0.542377 15 1 0 0.221806 0.714103 -1.473904 16 7 0 -0.227548 1.750836 0.313841 17 8 0 -0.067708 2.814477 -0.242840 18 8 0 -1.140754 1.470478 1.057546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1717635 1.0753620 0.6048520 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 701.8431598860 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 0.462585 0.548627 -0.407270 2 C 2 1.9255 1.100 -0.075078 -0.796413 -0.070858 3 C 3 1.9255 1.100 0.790152 -1.807384 0.194276 4 C 4 1.9255 1.100 2.186977 -1.571046 0.211348 5 C 5 1.9255 1.100 2.748957 -0.316251 -0.053135 6 C 6 1.9255 1.100 1.919808 0.740329 -0.289547 7 H 7 1.4430 1.100 2.299261 1.746264 -0.418135 8 H 8 1.4430 1.100 3.820432 -0.180367 -0.015099 9 H 9 1.4430 1.100 2.842768 -2.398339 0.455713 10 H 10 1.4430 1.100 0.415487 -2.803493 0.385682 11 C 11 1.9255 1.100 -1.544892 -1.099419 -0.205986 12 O 12 1.7500 1.100 -2.003103 -2.163544 0.127598 13 O 13 1.7500 1.100 -2.255457 -0.030039 -0.550021 14 H 14 1.4430 1.100 -3.201797 -0.255658 -0.542377 15 H 15 1.4430 1.100 0.221806 0.714103 -1.473904 16 N 16 1.8300 1.100 -0.227548 1.750836 0.313841 17 O 17 1.7500 1.100 -0.067708 2.814477 -0.242840 18 O 18 1.7500 1.100 -1.140754 1.470478 1.057546 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.31D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.001307 0.003343 0.010262 Ang= 1.25 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.970109 -0.008677 0.012797 -0.242176 Ang= -28.09 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= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1407 198. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-14 for 1428 1407. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -625.856088320 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.015495139 0.009240488 -0.000104392 2 6 -0.001667307 -0.007870519 -0.003854102 3 6 -0.000065246 0.000226517 0.000390760 4 6 0.000583440 0.001609145 -0.000278036 5 6 0.001209434 0.000248120 -0.000283289 6 6 0.001002264 -0.003247646 0.002091352 7 1 -0.000310171 0.000419090 -0.000161295 8 1 0.000058486 0.000184833 0.000220063 9 1 -0.000047296 -0.000344081 -0.000066558 10 1 -0.000687911 -0.000978579 0.000036229 11 6 -0.000640732 0.022561620 0.004064635 12 8 0.000516344 -0.007183315 0.000325580 13 8 -0.001593540 -0.014993924 0.003968737 14 1 0.000008483 -0.001267607 -0.000051127 15 1 -0.002162469 0.002698371 -0.001646887 16 7 -0.042349608 -0.038883930 0.014556427 17 8 0.013706303 0.012358766 -0.014455211 18 8 0.016944389 0.025222652 -0.004752887 ------------------------------------------------------------------- Cartesian Forces: Max 0.042349608 RMS 0.010782238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022201454 RMS 0.007110615 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 1 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99659. Iteration 1 RMS(Cart)= 0.06195813 RMS(Int)= 0.00973666 Iteration 2 RMS(Cart)= 0.01071698 RMS(Int)= 0.00022260 Iteration 3 RMS(Cart)= 0.00021772 RMS(Int)= 0.00001752 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81016 0.00653 -0.01199 0.00000 -0.01199 2.79818 R2 2.78637 0.00120 -0.00321 0.00000 -0.00321 2.78317 R3 2.08989 -0.00115 0.00080 0.00000 0.00080 2.09069 R4 2.95281 0.00847 -0.00837 0.00000 -0.00837 2.94444 R5 2.56403 0.00098 0.00237 0.00000 0.00237 2.56640 R6 2.84743 0.00570 -0.01189 0.00000 -0.01189 2.83554 R7 2.67733 0.00012 0.00112 0.00000 0.00112 2.67845 R8 2.04339 0.00012 -0.00103 0.00000 -0.00103 2.04236 R9 2.64581 -0.00170 0.00142 0.00000 0.00142 2.64723 R10 2.04771 -0.00008 0.00040 0.00000 0.00040 2.04811 R11 2.57706 -0.00019 0.00056 0.00000 0.00056 2.57762 R12 2.04228 -0.00003 0.00007 0.00000 0.00007 2.04235 R13 2.04617 0.00021 0.00014 0.00000 0.00014 2.04631 R14 2.27835 0.00011 0.00031 0.00000 0.00031 2.27866 R15 2.51187 -0.00060 -0.00182 0.00000 -0.00182 2.51005 R16 1.83850 0.00004 0.00044 0.00000 0.00044 1.83894 R17 2.28866 0.00842 -0.00129 0.00000 -0.00129 2.28737 R18 2.28777 0.00058 0.00154 0.00000 0.00154 2.28932 A1 2.04526 -0.00159 0.00178 0.00000 0.00178 2.04704 A2 1.84918 -0.00216 0.00352 0.00000 0.00352 1.85271 A3 2.01729 0.01147 -0.01978 0.00000 -0.01978 1.99751 A4 1.84701 0.00201 -0.00439 0.00000 -0.00439 1.84263 A5 1.87509 -0.00977 0.02887 0.00000 0.02887 1.90396 A6 1.80680 -0.00006 -0.01242 0.00000 -0.01242 1.79438 A7 2.08011 -0.00316 0.00574 0.00000 0.00574 2.08585 A8 2.11097 0.01778 -0.06004 0.00000 -0.06005 2.05092 A9 2.08257 -0.01476 0.05309 0.00000 0.05309 2.13567 A10 2.10223 0.00320 -0.00624 0.00000 -0.00624 2.09599 A11 2.09442 -0.00233 0.00844 0.00000 0.00844 2.10286 A12 2.08650 -0.00088 -0.00219 0.00000 -0.00219 2.08431 A13 2.14475 -0.00009 -0.00002 0.00000 -0.00002 2.14473 A14 2.06239 0.00006 0.00068 0.00000 0.00068 2.06307 A15 2.07592 0.00005 -0.00066 0.00000 -0.00066 2.07526 A16 2.07496 -0.00087 0.00144 0.00000 0.00144 2.07640 A17 2.09900 0.00026 -0.00074 0.00000 -0.00074 2.09826 A18 2.10771 0.00063 -0.00062 0.00000 -0.00062 2.10709 A19 2.11063 0.00284 -0.00263 0.00000 -0.00263 2.10801 A20 2.04614 -0.00170 0.00092 0.00000 0.00092 2.04706 A21 2.12622 -0.00113 0.00174 0.00000 0.00174 2.12796 A22 2.12163 -0.00401 0.00061 0.00000 0.00062 2.12225 A23 1.96371 0.01077 -0.00407 0.00000 -0.00407 1.95964 A24 2.18771 -0.00429 0.01315 0.00000 0.01316 2.20087 A25 1.90856 0.00010 -0.00150 0.00000 -0.00150 1.90706 A26 1.98809 0.00242 0.02693 0.00000 0.02702 2.01511 A27 2.02471 0.01624 0.01925 0.00000 0.01934 2.04405 A28 2.19605 -0.00333 0.02769 0.00000 0.02779 2.22384 D1 -0.11279 0.00291 -0.00344 0.00000 -0.00344 -0.11623 D2 -3.10543 0.00537 0.00083 0.00000 0.00083 -3.10460 D3 1.94238 0.00293 -0.00538 0.00000 -0.00539 1.93699 D4 -1.05027 0.00540 -0.00111 0.00000 -0.00111 -1.05138 D5 -2.35146 0.00749 -0.02845 0.00000 -0.02846 -2.37991 D6 0.93908 0.00995 -0.02418 0.00000 -0.02418 0.91491 D7 0.14541 -0.00292 -0.00105 0.00000 -0.00105 0.14435 D8 -3.01694 -0.00214 0.00070 0.00000 0.00070 -3.01624 D9 -1.91093 -0.00070 -0.00337 0.00000 -0.00337 -1.91430 D10 1.20991 0.00009 -0.00162 0.00000 -0.00162 1.20829 D11 2.45055 0.00256 0.00059 0.00000 0.00059 2.45113 D12 -0.71180 0.00334 0.00234 0.00000 0.00234 -0.70946 D13 -2.77934 -0.01707 -0.15136 0.00000 -0.15136 -2.93070 D14 -0.01771 0.01920 0.24787 0.00000 0.24787 0.23016 D15 1.18358 -0.01561 -0.16371 0.00000 -0.16371 1.01987 D16 -2.33799 0.02067 0.23553 0.00000 0.23553 -2.10246 D17 -0.76572 -0.01407 -0.16428 0.00000 -0.16429 -0.93000 D18 1.99590 0.02220 0.23495 0.00000 0.23495 2.23085 D19 0.05048 -0.00081 0.00347 0.00000 0.00347 0.05395 D20 -3.08157 -0.00030 0.00279 0.00000 0.00279 -3.07878 D21 3.04557 -0.00043 -0.01100 0.00000 -0.01100 3.03458 D22 -0.08647 0.00007 -0.01167 0.00000 -0.01167 -0.09815 D23 -3.07486 -0.00386 -0.06650 0.00000 -0.06650 -3.14137 D24 -0.07803 0.01339 0.04881 0.00000 0.04881 -0.02922 D25 0.21589 -0.00237 -0.05775 0.00000 -0.05775 0.15814 D26 -3.07047 0.01488 0.05756 0.00000 0.05756 -3.01291 D27 -0.01351 -0.00100 0.00034 0.00000 0.00034 -0.01316 D28 3.11097 0.00015 0.00058 0.00000 0.00058 3.11155 D29 3.11858 -0.00151 0.00107 0.00000 0.00107 3.11966 D30 -0.04013 -0.00037 0.00131 0.00000 0.00131 -0.03882 D31 0.04380 0.00055 -0.00426 0.00000 -0.00426 0.03955 D32 3.12668 0.00091 -0.00264 0.00000 -0.00264 3.12403 D33 -3.08054 -0.00060 -0.00451 0.00000 -0.00451 -3.08505 D34 0.00233 -0.00024 -0.00289 0.00000 -0.00289 -0.00056 D35 -0.11129 0.00126 0.00465 0.00000 0.00465 -0.10663 D36 3.05202 0.00044 0.00284 0.00000 0.00284 3.05486 D37 3.08933 0.00091 0.00304 0.00000 0.00304 3.09237 D38 -0.03055 0.00010 0.00122 0.00000 0.00122 -0.02933 D39 -3.04924 -0.01015 -0.04962 0.00000 -0.04962 -3.09885 D40 -0.05892 0.00798 0.07061 0.00000 0.07061 0.01170 Item Value Threshold Converged? Maximum Force 0.022201 0.000450 NO RMS Force 0.007111 0.000300 NO Maximum Displacement 0.248398 0.001800 NO RMS Displacement 0.067042 0.001200 NO Predicted change in Energy=-1.262631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000261 0.003952 -0.000847 2 6 0 -0.000426 -0.003546 1.479865 3 6 0 1.181153 -0.007871 2.149368 4 6 0 2.403181 0.060908 1.434623 5 6 0 2.464188 0.119768 0.036338 6 6 0 1.300765 0.158131 -0.674659 7 1 0 1.290866 0.283495 -1.750193 8 1 0 3.419699 0.187590 -0.464115 9 1 0 3.327110 0.084050 2.000720 10 1 0 1.199888 -0.071815 3.228083 11 6 0 -1.316167 -0.209133 2.171293 12 8 0 -1.401698 -0.228040 3.373922 13 8 0 -2.323567 -0.323280 1.313164 14 1 0 -3.157040 -0.415597 1.806899 15 1 0 -0.380886 -0.986391 -0.313821 16 7 0 -1.025140 0.986921 -0.641238 17 8 0 -1.205260 0.849137 -1.830227 18 8 0 -1.533265 1.808432 0.089891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480731 0.000000 3 C 2.453175 1.358080 0.000000 4 C 2.799614 2.404897 1.417372 0.000000 5 C 2.466927 2.858898 2.475351 1.400852 0.000000 6 C 1.472788 2.522145 2.831429 2.381983 1.364017 7 H 2.191807 3.490431 3.911970 3.380805 2.143638 8 H 3.455560 3.938636 3.446677 2.157443 1.080766 9 H 3.883376 3.369193 2.153063 1.083811 2.145858 10 H 3.445407 2.121716 1.080771 2.163800 3.438371 11 C 2.548839 1.500504 2.505512 3.801204 4.353997 12 O 3.661744 2.366730 2.866902 4.280359 5.119132 13 O 2.689588 2.350958 3.616875 4.743892 4.974855 14 H 3.662311 3.200148 4.370749 5.593005 5.917745 15 H 1.106348 2.080395 3.076486 3.450351 3.072563 16 N 1.558133 2.555414 3.693889 4.113403 3.658753 17 O 2.348244 3.624280 4.718750 4.929645 4.181016 18 O 2.369828 2.750434 3.861149 4.511957 4.339825 6 7 8 9 10 6 C 0.000000 7 H 1.082861 0.000000 8 H 2.129573 2.489001 0.000000 9 H 3.356965 4.272636 2.468745 0.000000 10 H 3.910812 4.991769 4.315921 2.460851 0.000000 11 C 3.883640 4.734697 5.434261 4.655650 2.732434 12 O 4.882975 5.811035 6.176499 4.934036 2.610350 13 O 4.161608 4.776658 6.033641 5.706909 4.018070 14 H 5.134133 5.738075 6.983899 6.506260 4.595735 15 H 2.065934 2.543724 3.980612 4.500242 3.985020 16 N 2.469381 2.662419 4.519612 5.170802 4.587299 17 O 2.844817 2.560664 4.867664 5.983635 5.676213 18 O 3.367455 3.699603 5.240792 5.499819 4.566586 11 12 13 14 15 11 C 0.000000 12 O 1.205815 0.000000 13 O 1.328259 2.259566 0.000000 14 H 1.887916 2.360501 0.973125 0.000000 15 H 2.766707 3.900846 2.619314 3.539815 0.000000 16 N 3.070109 4.211821 2.687420 3.536302 2.101481 17 O 4.140579 5.318088 3.536394 4.317138 2.519572 18 O 2.906877 3.866444 2.581699 3.245161 3.049917 16 17 18 16 N 0.000000 17 O 1.210423 0.000000 18 O 1.211454 2.171333 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 0.419218 0.526054 -0.430660 2 6 0 -0.057709 -0.822187 -0.046796 3 6 0 0.845729 -1.796797 0.233056 4 6 0 2.232652 -1.504825 0.221128 5 6 0 2.740130 -0.235803 -0.086174 6 6 0 1.867198 0.780439 -0.342657 7 1 0 2.203662 1.796451 -0.507279 8 1 0 3.805772 -0.056697 -0.066587 9 1 0 2.925367 -2.298228 0.476674 10 1 0 0.516552 -2.801275 0.458296 11 6 0 -1.525734 -1.102244 -0.180889 12 8 0 -1.993537 -2.174637 0.110869 13 8 0 -2.203465 -0.042963 -0.608529 14 1 0 -3.151370 -0.260463 -0.642342 15 1 0 0.159931 0.651673 -1.498834 16 7 0 -0.346630 1.699312 0.251044 17 8 0 -0.134599 2.797524 -0.211661 18 8 0 -1.063699 1.420767 1.186910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778203 1.0771938 0.6160469 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 703.4253131831 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 0.419218 0.526054 -0.430660 2 C 2 1.9255 1.100 -0.057709 -0.822187 -0.046796 3 C 3 1.9255 1.100 0.845729 -1.796797 0.233056 4 C 4 1.9255 1.100 2.232652 -1.504825 0.221128 5 C 5 1.9255 1.100 2.740130 -0.235803 -0.086174 6 C 6 1.9255 1.100 1.867198 0.780439 -0.342657 7 H 7 1.4430 1.100 2.203662 1.796451 -0.507279 8 H 8 1.4430 1.100 3.805772 -0.056697 -0.066587 9 H 9 1.4430 1.100 2.925367 -2.298228 0.476674 10 H 10 1.4430 1.100 0.516552 -2.801275 0.458296 11 C 11 1.9255 1.100 -1.525734 -1.102244 -0.180889 12 O 12 1.7500 1.100 -1.993537 -2.174637 0.110869 13 O 13 1.7500 1.100 -2.203465 -0.042963 -0.608529 14 H 14 1.4430 1.100 -3.151370 -0.260463 -0.642342 15 H 15 1.4430 1.100 0.159931 0.651673 -1.498834 16 N 16 1.8300 1.100 -0.346630 1.699312 0.251044 17 O 17 1.7500 1.100 -0.134599 2.797524 -0.211661 18 O 18 1.7500 1.100 -1.063699 1.420767 1.186910 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.33D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 0.000015 0.000004 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.001302 -0.003328 -0.010257 Ang= -1.24 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= 7612947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1490 1345. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1374 237. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -625.867117131 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.003904338 0.001969573 -0.001571050 2 6 -0.003476063 -0.006620080 -0.008493275 3 6 -0.002560922 0.000211813 0.000882197 4 6 -0.000451268 0.001423066 -0.000096704 5 6 0.000081526 -0.000110355 0.000240353 6 6 -0.000321441 0.000282151 -0.001162038 7 1 0.000219298 0.000090400 -0.000050884 8 1 -0.000051021 -0.000114697 0.000030278 9 1 -0.000302918 -0.000261701 -0.000007240 10 1 -0.001111947 -0.000783268 0.000594339 11 6 0.005640923 0.007977495 0.011866347 12 8 -0.002400617 -0.001535759 -0.000552570 13 8 -0.003645344 -0.008547232 0.004854842 14 1 0.000030926 -0.001275157 -0.000651661 15 1 0.000454825 0.000176973 -0.000388274 16 7 -0.000224207 0.004831371 0.000807798 17 8 -0.000428113 -0.000946289 -0.001136274 18 8 0.004642026 0.003231695 -0.005166183 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866347 RMS 0.003348443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026123059 RMS 0.005145529 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 1 5 ITU= 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00835 0.01024 0.01346 0.01554 Eigenvalues --- 0.01727 0.01965 0.02081 0.02132 0.02312 Eigenvalues --- 0.02355 0.02650 0.04049 0.06592 0.07080 Eigenvalues --- 0.07823 0.15886 0.15974 0.15998 0.15999 Eigenvalues --- 0.16015 0.19505 0.20076 0.21442 0.22003 Eigenvalues --- 0.22966 0.24990 0.24998 0.25218 0.26933 Eigenvalues --- 0.30105 0.32623 0.32991 0.33956 0.35537 Eigenvalues --- 0.35651 0.35900 0.35902 0.37384 0.41496 Eigenvalues --- 0.44144 0.49637 0.52742 0.52904 0.59916 Eigenvalues --- 0.99312 0.99742 1.01965 RFO step: Lambda=-9.98623104D-03 EMin= 2.40239508D-03 Quartic linear search produced a step of -0.00072. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.04930003 RMS(Int)= 0.00079564 Iteration 2 RMS(Cart)= 0.00112582 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79818 0.00943 -0.00000 0.00780 0.00779 2.80597 R2 2.78317 0.00033 -0.00000 0.00342 0.00341 2.78658 R3 2.09069 -0.00020 0.00000 -0.00116 -0.00116 2.08953 R4 2.94444 0.00412 -0.00000 0.00563 0.00563 2.95007 R5 2.56640 -0.00221 0.00000 -0.00190 -0.00190 2.56450 R6 2.83554 0.00794 -0.00000 0.00838 0.00838 2.84392 R7 2.67845 -0.00054 0.00000 -0.00062 -0.00062 2.67783 R8 2.04236 0.00062 -0.00000 0.00089 0.00089 2.04325 R9 2.64723 -0.00095 0.00000 -0.00108 -0.00108 2.64615 R10 2.04811 -0.00027 0.00000 -0.00036 -0.00036 2.04775 R11 2.57762 -0.00082 0.00000 -0.00008 -0.00008 2.57754 R12 2.04235 -0.00007 0.00000 -0.00006 -0.00006 2.04229 R13 2.04631 0.00006 0.00000 -0.00006 -0.00006 2.04625 R14 2.27866 -0.00035 0.00000 -0.00068 -0.00068 2.27798 R15 2.51005 0.00086 -0.00000 0.00174 0.00174 2.51178 R16 1.83894 -0.00023 0.00000 -0.00052 -0.00052 1.83842 R17 2.28737 0.00129 -0.00000 0.00070 0.00070 2.28807 R18 2.28932 -0.00287 0.00000 -0.00128 -0.00128 2.28803 A1 2.04704 0.00070 0.00000 -0.00134 -0.00136 2.04568 A2 1.85271 -0.00299 0.00000 -0.00027 -0.00033 1.85238 A3 1.99751 0.01014 -0.00000 0.00966 0.00962 2.00713 A4 1.84263 0.00107 -0.00000 0.00543 0.00553 1.84815 A5 1.90396 -0.01135 0.00000 -0.01897 -0.01899 1.88497 A6 1.79438 0.00252 -0.00000 0.00779 0.00778 1.80216 A7 2.08585 -0.00434 0.00000 -0.00385 -0.00387 2.08198 A8 2.05092 0.02612 -0.00000 0.04987 0.04991 2.10083 A9 2.13567 -0.02181 0.00000 -0.04458 -0.04464 2.09103 A10 2.09599 0.00293 -0.00000 0.00523 0.00522 2.10120 A11 2.10286 -0.00263 0.00000 -0.00784 -0.00784 2.09501 A12 2.08431 -0.00031 -0.00000 0.00258 0.00257 2.08688 A13 2.14473 0.00094 -0.00000 -0.00021 -0.00021 2.14451 A14 2.06307 -0.00063 0.00000 -0.00055 -0.00055 2.06252 A15 2.07526 -0.00030 -0.00000 0.00082 0.00082 2.07609 A16 2.07640 -0.00017 0.00000 -0.00153 -0.00154 2.07486 A17 2.09826 0.00012 -0.00000 0.00062 0.00063 2.09889 A18 2.10709 0.00007 -0.00000 0.00077 0.00077 2.10786 A19 2.10801 0.00016 -0.00000 0.00276 0.00275 2.11076 A20 2.04706 0.00016 0.00000 -0.00107 -0.00107 2.04599 A21 2.12796 -0.00031 0.00000 -0.00160 -0.00160 2.12636 A22 2.12225 -0.00117 -0.00000 0.00547 0.00531 2.12756 A23 1.95964 0.00844 -0.00000 0.00012 -0.00004 1.95960 A24 2.20087 -0.00703 0.00000 -0.00648 -0.00663 2.19424 A25 1.90706 0.00112 -0.00000 0.00121 0.00121 1.90826 A26 2.01511 -0.00278 -0.00000 -0.00147 -0.00158 2.01353 A27 2.04405 0.00446 -0.00000 -0.00055 -0.00065 2.04340 A28 2.22384 -0.00176 0.00000 0.00153 0.00142 2.22526 D1 -0.11623 0.00206 -0.00000 0.01413 0.01415 -0.10208 D2 -3.10460 0.00414 0.00000 0.00792 0.00765 -3.09695 D3 1.93699 0.00165 -0.00000 0.02005 0.02014 1.95713 D4 -1.05138 0.00373 -0.00000 0.01383 0.01364 -1.03774 D5 -2.37991 0.00796 -0.00000 0.03417 0.03429 -2.34562 D6 0.91491 0.01004 -0.00000 0.02795 0.02779 0.94270 D7 0.14435 -0.00193 -0.00000 -0.00896 -0.00903 0.13532 D8 -3.01624 -0.00183 0.00000 -0.00356 -0.00359 -3.01983 D9 -1.91430 0.00068 -0.00000 -0.01181 -0.01186 -1.92617 D10 1.20829 0.00078 -0.00000 -0.00640 -0.00642 1.20187 D11 2.45113 0.00209 0.00000 -0.01523 -0.01523 2.43590 D12 -0.70946 0.00219 0.00000 -0.00983 -0.00979 -0.71925 D13 -2.93070 -0.00058 -0.00000 0.00313 0.00308 -2.92762 D14 0.23016 0.00337 0.00000 0.02829 0.02824 0.25840 D15 1.01987 0.00006 -0.00000 0.01441 0.01444 1.03430 D16 -2.10246 0.00401 0.00000 0.03958 0.03960 -2.06286 D17 -0.93000 0.00203 -0.00000 0.01196 0.01198 -0.91802 D18 2.23085 0.00598 0.00000 0.03712 0.03715 2.26800 D19 0.05395 -0.00086 0.00000 -0.00821 -0.00821 0.04574 D20 -3.07878 -0.00078 0.00000 -0.00268 -0.00264 -3.08141 D21 3.03458 0.00141 -0.00000 0.00713 0.00686 3.04144 D22 -0.09815 0.00148 -0.00000 0.01266 0.01243 -0.08571 D23 -3.14137 0.00039 -0.00000 0.07421 0.07418 -3.06718 D24 -0.02922 0.00865 0.00000 0.04302 0.04291 0.01369 D25 0.15814 0.00072 -0.00000 0.06365 0.06376 0.22190 D26 -3.01291 0.00899 0.00000 0.03246 0.03249 -2.98042 D27 -0.01316 -0.00056 0.00000 -0.00286 -0.00290 -0.01606 D28 3.11155 0.00018 0.00000 0.00192 0.00193 3.11348 D29 3.11966 -0.00065 0.00000 -0.00839 -0.00850 3.11116 D30 -0.03882 0.00009 0.00000 -0.00361 -0.00367 -0.04249 D31 0.03955 0.00043 -0.00000 0.00767 0.00770 0.04724 D32 3.12403 0.00083 -0.00000 0.00494 0.00498 3.12901 D33 -3.08505 -0.00031 -0.00000 0.00287 0.00284 -3.08221 D34 -0.00056 0.00010 -0.00000 0.00014 0.00012 -0.00044 D35 -0.10663 0.00081 0.00000 -0.00147 -0.00143 -0.10806 D36 3.05486 0.00070 0.00000 -0.00713 -0.00714 3.04772 D37 3.09237 0.00040 0.00000 0.00128 0.00131 3.09367 D38 -0.02933 0.00029 0.00000 -0.00439 -0.00440 -0.03373 D39 -3.09885 -0.00550 -0.00000 0.00377 0.00368 -3.09517 D40 0.01170 0.00334 0.00000 -0.02886 -0.02877 -0.01708 Item Value Threshold Converged? Maximum Force 0.026123 0.000450 NO RMS Force 0.005146 0.000300 NO Maximum Displacement 0.189553 0.001800 NO RMS Displacement 0.049100 0.001200 NO Predicted change in Energy=-3.730738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006204 0.004249 -0.025290 2 6 0 -0.022005 -0.015447 1.459350 3 6 0 1.154408 -0.013804 2.135888 4 6 0 2.383971 0.062350 1.435606 5 6 0 2.460670 0.119749 0.038604 6 6 0 1.304246 0.158335 -0.683628 7 1 0 1.306316 0.289233 -1.758516 8 1 0 3.421322 0.188799 -0.451662 9 1 0 3.300744 0.087895 2.012761 10 1 0 1.158339 -0.084283 3.214822 11 6 0 -1.312771 -0.226691 2.203759 12 8 0 -1.370607 -0.172699 3.406615 13 8 0 -2.345243 -0.396296 1.384034 14 1 0 -3.160463 -0.486521 1.907206 15 1 0 -0.394293 -0.978983 -0.349770 16 7 0 -0.997973 1.015102 -0.682283 17 8 0 -1.162771 0.879848 -1.874160 18 8 0 -1.474022 1.865874 0.035729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484855 0.000000 3 C 2.453169 1.357076 0.000000 4 C 2.801879 2.407351 1.417046 0.000000 5 C 2.470402 2.863647 2.474421 1.400283 0.000000 6 C 1.474595 2.526163 2.828738 2.380372 1.363973 7 H 2.192714 3.494557 3.909129 3.378643 2.142638 8 H 3.458870 3.943373 3.446065 2.157282 1.080732 9 H 3.885429 3.370105 2.152270 1.083621 2.145702 10 H 3.444172 2.116514 1.081240 2.165475 3.438903 11 C 2.594053 1.504940 2.477276 3.786754 4.364261 12 O 3.697415 2.373877 2.831200 4.246996 5.109570 13 O 2.760024 2.355451 3.599880 4.751681 5.017298 14 H 3.731588 3.205059 4.346707 5.591459 5.954525 15 H 1.105734 2.083247 3.083593 3.462758 3.083644 16 N 1.561112 2.569268 3.692354 4.102528 3.644660 17 O 2.350030 3.635270 4.716823 4.919576 4.167222 18 O 2.371468 2.770274 3.853894 4.482908 4.304737 6 7 8 9 10 6 C 0.000000 7 H 1.082831 0.000000 8 H 2.129964 2.488214 0.000000 9 H 3.355813 4.270927 2.469434 0.000000 10 H 3.908716 4.989539 4.317264 2.462620 0.000000 11 C 3.915868 4.777595 5.443852 4.628171 2.673745 12 O 4.898419 5.835912 6.162756 4.881829 2.537749 13 O 4.231029 4.866153 6.079916 5.701483 3.965377 14 H 5.202104 5.830216 7.024258 6.487549 4.530309 15 H 2.071229 2.546568 3.991618 4.513656 3.989670 16 N 2.456474 2.644789 4.501792 5.157708 4.587565 17 O 2.832688 2.541376 4.849223 5.971459 5.675811 18 O 3.339452 3.665432 5.197550 5.465186 4.564982 11 12 13 14 15 11 C 0.000000 12 O 1.205456 0.000000 13 O 1.329177 2.256268 0.000000 14 H 1.889291 2.355907 0.972848 0.000000 15 H 2.816035 3.964052 2.674286 3.603908 0.000000 16 N 3.157592 4.274203 2.841979 3.692788 2.109828 17 O 4.228043 5.388658 3.693590 4.489595 2.523802 18 O 3.017479 3.940729 2.773871 3.446776 3.067187 16 17 18 16 N 0.000000 17 O 1.210794 0.000000 18 O 1.210775 2.171819 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 0.511236 0.452149 -0.447079 2 6 0 -0.236132 -0.772638 -0.064805 3 6 0 0.451172 -1.905831 0.226983 4 6 0 1.868209 -1.906231 0.221649 5 6 0 2.627354 -0.773052 -0.095205 6 6 0 1.982254 0.399412 -0.359020 7 1 0 2.521918 1.323413 -0.524872 8 1 0 3.706971 -0.817683 -0.074801 9 1 0 2.380579 -2.823793 0.485830 10 1 0 -0.081809 -2.819182 0.452372 11 6 0 -1.735816 -0.816659 -0.182510 12 8 0 -2.376401 -1.767394 0.190151 13 8 0 -2.237189 0.317525 -0.661011 14 1 0 -3.208037 0.258004 -0.679585 15 1 0 0.278045 0.634423 -1.512464 16 7 0 0.032686 1.762636 0.253409 17 8 0 0.469962 2.790262 -0.214348 18 8 0 -0.685889 1.640040 1.220154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1582562 1.0631023 0.6107925 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 700.0027505233 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 0.511236 0.452149 -0.447079 2 C 2 1.9255 1.100 -0.236132 -0.772638 -0.064805 3 C 3 1.9255 1.100 0.451172 -1.905831 0.226983 4 C 4 1.9255 1.100 1.868209 -1.906231 0.221649 5 C 5 1.9255 1.100 2.627354 -0.773052 -0.095205 6 C 6 1.9255 1.100 1.982254 0.399412 -0.359020 7 H 7 1.4430 1.100 2.521918 1.323413 -0.524872 8 H 8 1.4430 1.100 3.706971 -0.817683 -0.074801 9 H 9 1.4430 1.100 2.380579 -2.823793 0.485830 10 H 10 1.4430 1.100 -0.081809 -2.819182 0.452372 11 C 11 1.9255 1.100 -1.735816 -0.816659 -0.182510 12 O 12 1.7500 1.100 -2.376401 -1.767394 0.190151 13 O 13 1.7500 1.100 -2.237189 0.317525 -0.661011 14 H 14 1.4430 1.100 -3.208037 0.258004 -0.679585 15 H 15 1.4430 1.100 0.278045 0.634423 -1.512464 16 N 16 1.8300 1.100 0.032686 1.762636 0.253409 17 O 17 1.7500 1.100 0.469962 2.790262 -0.214348 18 O 18 1.7500 1.100 -0.685889 1.640040 1.220154 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.34D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994992 0.003933 -0.003909 0.099799 Ang= 11.47 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= 7479723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1347 237. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1340 270. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -625.870018528 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.000756056 0.001034255 0.000593980 2 6 -0.001708108 -0.006028151 -0.004040084 3 6 -0.000242647 0.000005009 0.000550536 4 6 -0.000000790 0.000892678 0.000452255 5 6 -0.000195043 0.000087035 -0.000133359 6 6 0.000016830 -0.000359554 0.000047087 7 1 -0.000018182 0.000028567 -0.000038173 8 1 -0.000022707 -0.000050859 -0.000031306 9 1 0.000019265 -0.000153037 -0.000038531 10 1 -0.000657518 -0.000590059 0.000141875 11 6 0.001779552 0.012335305 0.004961934 12 8 -0.000309706 -0.003288686 -0.001093589 13 8 -0.000563358 -0.005550508 0.000589957 14 1 -0.000131193 -0.000826058 -0.000336526 15 1 -0.000203438 0.000121937 -0.000741820 16 7 0.001642736 0.003105420 0.000487707 17 8 -0.001157828 -0.001031493 0.000182174 18 8 0.000996080 0.000268200 -0.001554117 ------------------------------------------------------------------- Cartesian Forces: Max 0.012335305 RMS 0.002370375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006587410 RMS 0.001611624 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 1 5 6 DE= -2.90D-03 DEPred=-3.73D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.2613D-01 4.9092D-01 Trust test= 7.78D-01 RLast= 1.64D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00815 0.01299 0.01429 0.01721 Eigenvalues --- 0.01960 0.02035 0.02123 0.02246 0.02327 Eigenvalues --- 0.02360 0.02641 0.04124 0.06085 0.06534 Eigenvalues --- 0.07224 0.15871 0.15971 0.15999 0.16001 Eigenvalues --- 0.16040 0.19471 0.20325 0.21988 0.22286 Eigenvalues --- 0.23013 0.24978 0.25012 0.25423 0.27132 Eigenvalues --- 0.30757 0.32722 0.33003 0.34287 0.35537 Eigenvalues --- 0.35651 0.35901 0.35902 0.41465 0.44135 Eigenvalues --- 0.45859 0.49662 0.52742 0.53140 0.60000 Eigenvalues --- 0.99321 1.00055 1.01998 RFO step: Lambda=-4.10122627D-03 EMin= 2.37381092D-03 Quartic linear search produced a step of 0.37484. Iteration 1 RMS(Cart)= 0.08304968 RMS(Int)= 0.01293222 Iteration 2 RMS(Cart)= 0.02562095 RMS(Int)= 0.00201520 Iteration 3 RMS(Cart)= 0.00090695 RMS(Int)= 0.00193547 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00193547 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00193547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80597 0.00111 0.00292 -0.01753 -0.01460 2.79137 R2 2.78658 -0.00013 0.00128 0.00048 0.00174 2.78832 R3 2.08953 0.00019 -0.00043 -0.00005 -0.00049 2.08905 R4 2.95007 0.00092 0.00211 -0.00581 -0.00370 2.94638 R5 2.56450 -0.00036 -0.00071 0.00202 0.00133 2.56584 R6 2.84392 0.00100 0.00314 -0.01384 -0.01069 2.83323 R7 2.67783 -0.00015 -0.00023 0.00123 0.00102 2.67885 R8 2.04325 0.00018 0.00033 -0.00047 -0.00014 2.04311 R9 2.64615 0.00015 -0.00040 0.00213 0.00172 2.64787 R10 2.04775 -0.00001 -0.00013 0.00042 0.00028 2.04803 R11 2.57754 -0.00013 -0.00003 0.00161 0.00155 2.57909 R12 2.04229 -0.00001 -0.00002 0.00009 0.00007 2.04235 R13 2.04625 0.00004 -0.00002 0.00007 0.00005 2.04631 R14 2.27798 -0.00122 -0.00025 -0.00176 -0.00202 2.27597 R15 2.51178 0.00119 0.00065 0.00184 0.00249 2.51427 R16 1.83842 0.00001 -0.00020 0.00002 -0.00018 1.83824 R17 2.28807 0.00011 0.00026 -0.00059 -0.00032 2.28775 R18 2.28803 -0.00115 -0.00048 0.00074 0.00026 2.28829 A1 2.04568 0.00008 -0.00051 -0.00237 -0.00282 2.04285 A2 1.85238 -0.00055 -0.00012 0.01290 0.01258 1.86496 A3 2.00713 0.00207 0.00360 -0.03129 -0.02773 1.97940 A4 1.84815 0.00034 0.00207 0.00649 0.00859 1.85674 A5 1.88497 -0.00240 -0.00712 0.03022 0.02311 1.90808 A6 1.80216 0.00050 0.00292 -0.01586 -0.01304 1.78913 A7 2.08198 -0.00054 -0.00145 0.01000 0.00835 2.09033 A8 2.10083 0.00659 0.01871 -0.03006 -0.01163 2.08920 A9 2.09103 -0.00601 -0.01673 0.02475 0.00776 2.09879 A10 2.10120 0.00057 0.00195 -0.00473 -0.00273 2.09847 A11 2.09501 -0.00098 -0.00294 -0.00003 -0.00299 2.09202 A12 2.08688 0.00040 0.00096 0.00473 0.00567 2.09255 A13 2.14451 -0.00017 -0.00008 -0.00314 -0.00322 2.14129 A14 2.06252 0.00013 -0.00021 0.00223 0.00201 2.06453 A15 2.07609 0.00005 0.00031 0.00098 0.00127 2.07736 A16 2.07486 0.00006 -0.00058 0.00103 0.00040 2.07526 A17 2.09889 0.00002 0.00024 -0.00053 -0.00028 2.09861 A18 2.10786 -0.00007 0.00029 -0.00059 -0.00028 2.10759 A19 2.11076 0.00007 0.00103 0.00075 0.00168 2.11243 A20 2.04599 -0.00005 -0.00040 -0.00159 -0.00200 2.04399 A21 2.12636 -0.00001 -0.00060 0.00100 0.00040 2.12676 A22 2.12756 0.00069 0.00199 0.01672 0.00842 2.13598 A23 1.95960 0.00100 -0.00001 -0.02121 -0.03149 1.92812 A24 2.19424 -0.00127 -0.00249 0.01997 0.00710 2.20134 A25 1.90826 0.00079 0.00045 0.00052 0.00097 1.90923 A26 2.01353 -0.00074 -0.00059 0.00546 0.00482 2.01835 A27 2.04340 0.00130 -0.00024 -0.01087 -0.01116 2.03224 A28 2.22526 -0.00055 0.00053 0.00610 0.00658 2.23184 D1 -0.10208 0.00071 0.00530 0.01563 0.02098 -0.08110 D2 -3.09695 0.00091 0.00287 -0.02308 -0.02015 -3.11710 D3 1.95713 0.00078 0.00755 0.03197 0.03960 1.99673 D4 -1.03774 0.00099 0.00511 -0.00674 -0.00152 -1.03926 D5 -2.34562 0.00211 0.01285 0.00461 0.01738 -2.32824 D6 0.94270 0.00231 0.01042 -0.03409 -0.02375 0.91895 D7 0.13532 -0.00065 -0.00339 -0.01650 -0.01988 0.11544 D8 -3.01983 -0.00041 -0.00135 -0.00302 -0.00439 -3.02422 D9 -1.92617 -0.00024 -0.00445 -0.03628 -0.04062 -1.96679 D10 1.20187 -0.00001 -0.00241 -0.02280 -0.02513 1.17674 D11 2.43590 0.00006 -0.00571 -0.03398 -0.03972 2.39618 D12 -0.71925 0.00029 -0.00367 -0.02051 -0.02423 -0.74348 D13 -2.92762 0.00078 0.00116 0.09742 0.09839 -2.82923 D14 0.25840 0.00051 0.01059 0.08186 0.09226 0.35066 D15 1.03430 0.00110 0.00541 0.09985 0.10527 1.13957 D16 -2.06286 0.00083 0.01484 0.08429 0.09914 -1.96372 D17 -0.91802 0.00142 0.00449 0.08802 0.09270 -0.82532 D18 2.26800 0.00116 0.01392 0.07246 0.08657 2.35457 D19 0.04574 -0.00029 -0.00308 -0.00444 -0.00759 0.03815 D20 -3.08141 -0.00017 -0.00099 -0.00263 -0.00374 -3.08515 D21 3.04144 0.00058 0.00257 0.02937 0.03211 3.07355 D22 -0.08571 0.00070 0.00466 0.03118 0.03597 -0.04974 D23 -3.06718 -0.00130 0.02781 0.01667 0.04505 -3.02214 D24 0.01369 0.00577 0.01608 0.28047 0.29581 0.30950 D25 0.22190 -0.00156 0.02390 -0.02097 0.00368 0.22558 D26 -2.98042 0.00551 0.01218 0.24283 0.25444 -2.72598 D27 -0.01606 -0.00022 -0.00109 -0.00705 -0.00813 -0.02420 D28 3.11348 0.00010 0.00072 -0.00029 0.00043 3.11390 D29 3.11116 -0.00036 -0.00319 -0.00889 -0.01206 3.09909 D30 -0.04249 -0.00003 -0.00138 -0.00213 -0.00351 -0.04599 D31 0.04724 0.00026 0.00289 0.00687 0.00974 0.05698 D32 3.12901 0.00026 0.00187 0.00510 0.00697 3.13598 D33 -3.08221 -0.00007 0.00106 0.00006 0.00112 -3.08109 D34 -0.00044 -0.00007 0.00005 -0.00171 -0.00166 -0.00210 D35 -0.10806 0.00018 -0.00054 0.00529 0.00477 -0.10329 D36 3.04772 -0.00006 -0.00268 -0.00879 -0.01145 3.03627 D37 3.09367 0.00018 0.00049 0.00706 0.00756 3.10123 D38 -0.03373 -0.00007 -0.00165 -0.00702 -0.00866 -0.04239 D39 -3.09517 -0.00443 0.00138 -0.15498 -0.15301 3.03500 D40 -0.01708 0.00305 -0.01079 0.12067 0.10930 0.09222 Item Value Threshold Converged? Maximum Force 0.006587 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.512146 0.001800 NO RMS Displacement 0.099972 0.001200 NO Predicted change in Energy=-2.626506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014666 0.030361 -0.028268 2 6 0 -0.029324 0.020095 1.448753 3 6 0 1.142529 0.008208 2.134457 4 6 0 2.376989 0.052337 1.438960 5 6 0 2.456957 0.080722 0.040339 6 6 0 1.302371 0.133481 -0.685477 7 1 0 1.308830 0.253840 -1.761606 8 1 0 3.419745 0.119388 -0.449152 9 1 0 3.292714 0.067750 2.018415 10 1 0 1.134058 -0.052204 3.213903 11 6 0 -1.332478 -0.114414 2.177820 12 8 0 -1.416013 -0.008074 3.374593 13 8 0 -2.274321 -0.585181 1.364478 14 1 0 -3.084657 -0.757537 1.874279 15 1 0 -0.454410 -0.928159 -0.359843 16 7 0 -0.985230 1.080242 -0.650139 17 8 0 -1.265285 0.909166 -1.815433 18 8 0 -1.334147 1.986690 0.072987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477129 0.000000 3 C 2.452952 1.357782 0.000000 4 C 2.805933 2.406549 1.417588 0.000000 5 C 2.473088 2.858128 2.473522 1.401192 0.000000 6 C 1.475515 2.518174 2.827237 2.382146 1.364793 7 H 2.192269 3.485928 3.907339 3.380117 2.143635 8 H 3.461250 3.938017 3.445738 2.157962 1.080767 9 H 3.889611 3.370863 2.154137 1.083770 2.147426 10 H 3.440648 2.115287 1.081168 2.169385 3.440819 11 C 2.573793 1.499281 2.478423 3.786010 4.355080 12 O 3.680314 2.373302 2.843297 4.258778 5.111265 13 O 2.724825 2.326687 3.552442 4.695387 4.958000 14 H 3.696662 3.181327 4.303854 5.538499 5.897075 15 H 1.105476 2.085882 3.106209 3.494837 3.107096 16 N 1.559156 2.538309 3.664777 4.089675 3.650268 17 O 2.351660 3.601799 4.712848 4.958971 4.240908 18 O 2.361886 2.731811 3.781267 4.402288 4.243378 6 7 8 9 10 6 C 0.000000 7 H 1.082858 0.000000 8 H 2.130568 2.489292 0.000000 9 H 3.358097 4.273053 2.471374 0.000000 10 H 3.907425 4.987975 4.321086 2.470501 0.000000 11 C 3.899019 4.757226 5.435004 4.631522 2.676031 12 O 4.888130 5.820130 6.166184 4.900722 2.555510 13 O 4.184676 4.828595 6.017313 5.643211 3.914266 14 H 5.156770 5.791828 6.962368 6.432164 4.482147 15 H 2.078316 2.543831 4.014275 4.548503 4.007766 16 N 2.476030 2.679741 4.513031 5.142677 4.550235 17 O 2.910558 2.656769 4.943681 6.015125 5.654671 18 O 3.310722 3.654289 5.134096 5.373533 4.484917 11 12 13 14 15 11 C 0.000000 12 O 1.204389 0.000000 13 O 1.330493 2.260599 0.000000 14 H 1.890997 2.365799 0.972753 0.000000 15 H 2.805872 3.964499 2.530414 3.455230 0.000000 16 N 3.089520 4.191476 2.914458 3.762673 2.097549 17 O 4.122899 5.272610 3.655552 4.438692 2.480327 18 O 2.974048 3.858288 3.027606 3.720177 3.075325 16 17 18 16 N 0.000000 17 O 1.210623 0.000000 18 O 1.210910 2.175301 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 0.481701 0.489469 -0.444610 2 6 0 -0.196692 -0.763714 -0.055732 3 6 0 0.539546 -1.868310 0.229560 4 6 0 1.955609 -1.809433 0.200296 5 6 0 2.657680 -0.646664 -0.143805 6 6 0 1.956502 0.496051 -0.399175 7 1 0 2.451419 1.443048 -0.574771 8 1 0 3.738436 -0.644585 -0.148217 9 1 0 2.512259 -2.702695 0.458713 10 1 0 0.043687 -2.800200 0.463290 11 6 0 -1.692685 -0.846494 -0.110456 12 8 0 -2.301799 -1.797645 0.307690 13 8 0 -2.185168 0.127873 -0.870906 14 1 0 -3.144300 0.003150 -0.974627 15 1 0 0.201162 0.693418 -1.494266 16 7 0 -0.063080 1.745879 0.300787 17 8 0 0.204977 2.812494 -0.205264 18 8 0 -0.664395 1.542438 1.331968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1540868 1.0584415 0.6254714 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 700.6972262337 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 0.481701 0.489469 -0.444610 2 C 2 1.9255 1.100 -0.196692 -0.763714 -0.055732 3 C 3 1.9255 1.100 0.539546 -1.868310 0.229560 4 C 4 1.9255 1.100 1.955609 -1.809433 0.200296 5 C 5 1.9255 1.100 2.657680 -0.646664 -0.143805 6 C 6 1.9255 1.100 1.956502 0.496051 -0.399175 7 H 7 1.4430 1.100 2.451419 1.443048 -0.574771 8 H 8 1.4430 1.100 3.738436 -0.644585 -0.148217 9 H 9 1.4430 1.100 2.512259 -2.702695 0.458713 10 H 10 1.4430 1.100 0.043687 -2.800200 0.463290 11 C 11 1.9255 1.100 -1.692685 -0.846494 -0.110456 12 O 12 1.7500 1.100 -2.301799 -1.797645 0.307690 13 O 13 1.7500 1.100 -2.185168 0.127873 -0.870906 14 H 14 1.4430 1.100 -3.144300 0.003150 -0.974627 15 H 15 1.4430 1.100 0.201162 0.693418 -1.494266 16 N 16 1.8300 1.100 -0.063080 1.745879 0.300787 17 O 17 1.7500 1.100 0.204977 2.812494 -0.205264 18 O 18 1.7500 1.100 -0.664395 1.542438 1.331968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999656 -0.000329 -0.003184 -0.026034 Ang= -3.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7451328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1086 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1345 264. Error on total polarization charges = 0.00826 SCF Done: E(RB3LYP) = -625.869506254 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 0.000918029 -0.001056270 -0.001062002 2 6 0.001779185 0.006229186 -0.001234423 3 6 -0.001716188 -0.000778620 0.000411314 4 6 -0.001084897 -0.001461737 0.000116435 5 6 -0.001150420 0.000474677 -0.000600736 6 6 -0.000696818 0.002043593 -0.001325420 7 1 0.000503628 -0.000801291 -0.000342479 8 1 -0.000113522 -0.000035337 -0.000098093 9 1 -0.000062979 0.000356653 -0.000102909 10 1 0.000021285 0.000374427 0.000198900 11 6 0.010166403 -0.020438608 0.008751574 12 8 -0.004093051 0.008249284 -0.002307231 13 8 -0.006224872 0.005172199 -0.000510098 14 1 -0.001002761 0.000152136 -0.000601447 15 1 0.001461165 -0.000352440 0.000112430 16 7 0.004332089 -0.000654472 -0.002668908 17 8 -0.000573888 0.001162572 0.001545399 18 8 -0.002462388 0.001364047 -0.000282307 ------------------------------------------------------------------- Cartesian Forces: Max 0.020438608 RMS 0.003988264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006876485 RMS 0.002174079 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 1 5 7 6 DE= 5.12D-04 DEPred=-2.63D-03 R=-1.95D-01 Trust test=-1.95D-01 RLast= 5.10D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00831 0.01303 0.01417 0.01732 Eigenvalues --- 0.01959 0.02031 0.02137 0.02291 0.02356 Eigenvalues --- 0.02644 0.04122 0.06129 0.06543 0.06937 Eigenvalues --- 0.07354 0.15621 0.15969 0.16000 0.16001 Eigenvalues --- 0.16043 0.17877 0.20330 0.21752 0.21987 Eigenvalues --- 0.23052 0.24842 0.25058 0.25243 0.27112 Eigenvalues --- 0.30158 0.32692 0.33002 0.34289 0.35537 Eigenvalues --- 0.35651 0.35900 0.35902 0.41417 0.41868 Eigenvalues --- 0.44183 0.49658 0.52743 0.53082 0.60011 Eigenvalues --- 0.99377 1.00080 1.01908 RFO step: Lambda=-7.67863897D-04 EMin= 2.57426016D-03 Quartic linear search produced a step of -0.55535. Iteration 1 RMS(Cart)= 0.04970379 RMS(Int)= 0.00176759 Iteration 2 RMS(Cart)= 0.00230602 RMS(Int)= 0.00033333 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00033332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79137 0.00431 0.00811 0.00229 0.01038 2.80175 R2 2.78832 -0.00082 -0.00097 -0.00051 -0.00147 2.78685 R3 2.08905 -0.00030 0.00027 -0.00016 0.00011 2.08916 R4 2.94638 0.00098 0.00205 0.00305 0.00510 2.95148 R5 2.56584 -0.00198 -0.00074 -0.00143 -0.00219 2.56365 R6 2.83323 0.00421 0.00594 0.00368 0.00962 2.84285 R7 2.67885 -0.00038 -0.00057 -0.00040 -0.00097 2.67789 R8 2.04311 0.00018 0.00008 0.00043 0.00050 2.04361 R9 2.64787 0.00052 -0.00095 0.00119 0.00025 2.64812 R10 2.04803 -0.00010 -0.00016 -0.00000 -0.00016 2.04787 R11 2.57909 -0.00154 -0.00086 -0.00095 -0.00180 2.57729 R12 2.04235 -0.00006 -0.00004 -0.00006 -0.00009 2.04226 R13 2.04631 0.00025 -0.00003 0.00039 0.00036 2.04667 R14 2.27597 -0.00128 0.00112 -0.00195 -0.00083 2.27513 R15 2.51427 0.00390 -0.00138 0.00497 0.00359 2.51786 R16 1.83824 0.00050 0.00010 0.00041 0.00051 1.83875 R17 2.28775 -0.00150 0.00018 -0.00038 -0.00020 2.28755 R18 2.28829 0.00153 -0.00014 0.00010 -0.00004 2.28825 A1 2.04285 0.00109 0.00157 0.00024 0.00181 2.04467 A2 1.86496 -0.00043 -0.00699 0.00405 -0.00293 1.86203 A3 1.97940 0.00175 0.01540 0.00206 0.01747 1.99687 A4 1.85674 -0.00055 -0.00477 -0.00046 -0.00517 1.85157 A5 1.90808 -0.00279 -0.01283 -0.00679 -0.01964 1.88844 A6 1.78913 0.00087 0.00724 0.00141 0.00860 1.79773 A7 2.09033 -0.00114 -0.00464 0.00047 -0.00409 2.08624 A8 2.08920 0.00526 0.00646 0.02001 0.02664 2.11583 A9 2.09879 -0.00409 -0.00431 -0.01755 -0.02174 2.07705 A10 2.09847 -0.00033 0.00152 -0.00044 0.00105 2.09952 A11 2.09202 0.00019 0.00166 -0.00353 -0.00186 2.09016 A12 2.09255 0.00014 -0.00315 0.00405 0.00091 2.09346 A13 2.14129 0.00108 0.00179 -0.00011 0.00168 2.14297 A14 2.06453 -0.00047 -0.00111 0.00061 -0.00051 2.06402 A15 2.07736 -0.00060 -0.00071 -0.00051 -0.00123 2.07613 A16 2.07526 0.00048 -0.00022 0.00112 0.00091 2.07617 A17 2.09861 -0.00008 0.00015 0.00007 0.00021 2.09882 A18 2.10759 -0.00038 0.00015 -0.00106 -0.00092 2.10667 A19 2.11243 -0.00118 -0.00093 -0.00088 -0.00180 2.11064 A20 2.04399 0.00109 0.00111 0.00111 0.00221 2.04621 A21 2.12676 0.00010 -0.00022 -0.00023 -0.00046 2.12630 A22 2.13598 0.00132 -0.00467 0.00721 0.00424 2.14022 A23 1.92812 0.00451 0.01749 0.00112 0.02030 1.94842 A24 2.20134 -0.00357 -0.00395 -0.00509 -0.00735 2.19400 A25 1.90923 0.00166 -0.00054 0.00767 0.00713 1.91636 A26 2.01835 0.00034 -0.00268 0.00071 -0.00199 2.01637 A27 2.03224 0.00227 0.00620 0.00511 0.01129 2.04353 A28 2.23184 -0.00256 -0.00366 -0.00524 -0.00891 2.22292 D1 -0.08110 -0.00032 -0.01165 0.00380 -0.00786 -0.08896 D2 -3.11710 -0.00032 0.01119 -0.02671 -0.01570 -3.13280 D3 1.99673 -0.00066 -0.02199 0.00641 -0.01557 1.98116 D4 -1.03926 -0.00066 0.00085 -0.02410 -0.02342 -1.06268 D5 -2.32824 0.00101 -0.00965 0.01155 0.00199 -2.32626 D6 0.91895 0.00101 0.01319 -0.01897 -0.00586 0.91309 D7 0.11544 0.00012 0.01104 -0.00424 0.00675 0.12219 D8 -3.02422 -0.00044 0.00244 -0.00716 -0.00474 -3.02896 D9 -1.96679 0.00040 0.02256 -0.00925 0.01326 -1.95353 D10 1.17674 -0.00015 0.01396 -0.01217 0.00177 1.17850 D11 2.39618 0.00089 0.02206 -0.00767 0.01437 2.41055 D12 -0.74348 0.00034 0.01345 -0.01058 0.00287 -0.74060 D13 -2.82923 0.00011 -0.05464 -0.01160 -0.06624 -2.89547 D14 0.35066 -0.00088 -0.05124 -0.02647 -0.07771 0.27295 D15 1.13957 -0.00040 -0.05846 -0.00756 -0.06600 1.07358 D16 -1.96372 -0.00139 -0.05506 -0.02243 -0.07746 -2.04118 D17 -0.82532 0.00089 -0.05148 -0.00509 -0.05660 -0.88192 D18 2.35457 -0.00011 -0.04808 -0.01996 -0.06806 2.28650 D19 0.03815 0.00009 0.00422 -0.00222 0.00205 0.04019 D20 -3.08515 -0.00031 0.00207 -0.00730 -0.00512 -3.09027 D21 3.07355 0.00066 -0.01783 0.03077 0.01266 3.08621 D22 -0.04974 0.00026 -0.01998 0.02569 0.00549 -0.04425 D23 -3.02214 0.00605 -0.02502 0.11020 0.08542 -2.93671 D24 0.30950 -0.00551 -0.16428 0.09377 -0.07069 0.23881 D25 0.22558 0.00587 -0.00204 0.07842 0.07656 0.30213 D26 -2.72598 -0.00570 -0.14130 0.06199 -0.07955 -2.80553 D27 -0.02420 0.00019 0.00452 0.00077 0.00524 -0.01896 D28 3.11390 -0.00027 -0.00024 -0.00395 -0.00419 3.10971 D29 3.09909 0.00059 0.00670 0.00577 0.01239 3.11148 D30 -0.04599 0.00013 0.00195 0.00105 0.00296 -0.04303 D31 0.05698 -0.00032 -0.00541 -0.00100 -0.00639 0.05059 D32 3.13598 -0.00001 -0.00387 0.00128 -0.00257 3.13341 D33 -3.08109 0.00014 -0.00062 0.00374 0.00310 -3.07800 D34 -0.00210 0.00045 0.00092 0.00602 0.00692 0.00482 D35 -0.10329 0.00022 -0.00265 0.00283 0.00020 -0.10309 D36 3.03627 0.00081 0.00636 0.00588 0.01223 3.04850 D37 3.10123 -0.00010 -0.00420 0.00049 -0.00369 3.09754 D38 -0.04239 0.00048 0.00481 0.00355 0.00834 -0.03405 D39 3.03500 0.00688 0.08498 -0.00011 0.08440 3.11941 D40 0.09222 -0.00593 -0.06070 -0.01898 -0.07922 0.01300 Item Value Threshold Converged? Maximum Force 0.006876 0.000450 NO RMS Force 0.002174 0.000300 NO Maximum Displacement 0.193479 0.001800 NO RMS Displacement 0.049523 0.001200 NO Predicted change in Energy=-1.348239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008230 0.014755 -0.037328 2 6 0 -0.028519 -0.016081 1.444834 3 6 0 1.142563 -0.023407 2.129626 4 6 0 2.376459 0.047375 1.436376 5 6 0 2.459292 0.104717 0.038679 6 6 0 1.307194 0.152601 -0.689636 7 1 0 1.316124 0.283159 -1.764751 8 1 0 3.422483 0.165485 -0.447655 9 1 0 3.290915 0.069567 2.017454 10 1 0 1.132905 -0.094000 3.208711 11 6 0 -1.318570 -0.164969 2.204260 12 8 0 -1.396255 0.011363 3.392690 13 8 0 -2.315953 -0.547865 1.408088 14 1 0 -3.130817 -0.655152 1.928913 15 1 0 -0.420617 -0.951835 -0.380621 16 7 0 -0.980466 1.057817 -0.674644 17 8 0 -1.182629 0.925792 -1.860836 18 8 0 -1.422218 1.917390 0.054905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482621 0.000000 3 C 2.453868 1.356623 0.000000 4 C 2.803499 2.405829 1.417076 0.000000 5 C 2.470331 2.860257 2.474319 1.401323 0.000000 6 C 1.474736 2.523597 2.829545 2.382084 1.363842 7 H 2.193159 3.492714 3.910279 3.380402 2.142670 8 H 3.458450 3.940038 3.446171 2.158169 1.080718 9 H 3.887093 3.369551 2.153287 1.083686 2.146715 10 H 3.442497 2.113348 1.081434 2.169697 3.442077 11 C 2.602692 1.504370 2.466331 3.779943 4.362879 12 O 3.700222 2.380252 2.835866 4.249921 5.111100 13 O 2.780531 2.348723 3.571695 4.730099 5.010400 14 H 3.750390 3.204215 4.324484 5.573708 5.949765 15 H 1.105536 2.088459 3.099492 3.481886 3.096125 16 N 1.561856 2.559619 3.679705 4.092230 3.639940 17 O 2.352528 3.625818 4.715007 4.930551 4.188784 18 O 2.372317 2.759096 3.827435 4.453691 4.283942 6 7 8 9 10 6 C 0.000000 7 H 1.083051 0.000000 8 H 2.129124 2.487034 0.000000 9 H 3.357139 4.272061 2.470481 0.000000 10 H 3.910025 4.991107 4.321865 2.470395 0.000000 11 C 3.920475 4.784922 5.442375 4.619227 2.650225 12 O 4.898364 5.833530 6.163785 4.885102 2.538031 13 O 4.244795 4.893822 6.073080 5.673581 3.916996 14 H 5.215861 5.856523 7.019064 6.463103 4.486881 15 H 2.073789 2.541121 4.002789 4.535361 4.004075 16 N 2.460291 2.657585 4.498194 5.144777 4.568749 17 O 2.858103 2.581855 4.876700 5.982212 5.665862 18 O 3.334443 3.671562 5.176182 5.429519 4.529993 11 12 13 14 15 11 C 0.000000 12 O 1.203949 0.000000 13 O 1.332393 2.257704 0.000000 14 H 1.897455 2.365501 0.973022 0.000000 15 H 2.847295 4.014660 2.637227 3.573115 0.000000 16 N 3.146046 4.220326 2.949493 3.786394 2.106794 17 O 4.211086 5.336793 3.760579 4.544999 2.509419 18 O 2.994443 3.843751 2.950821 3.612366 3.070071 16 17 18 16 N 0.000000 17 O 1.210518 0.000000 18 O 1.210888 2.170422 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 0.528167 0.451366 -0.452491 2 6 0 -0.254390 -0.753347 -0.085835 3 6 0 0.393955 -1.909139 0.204375 4 6 0 1.810339 -1.953406 0.205316 5 6 0 2.604417 -0.841884 -0.107197 6 6 0 1.997079 0.351005 -0.368394 7 1 0 2.566057 1.258060 -0.531229 8 1 0 3.682142 -0.919522 -0.086450 9 1 0 2.294356 -2.885846 0.471132 10 1 0 -0.174207 -2.802290 0.425674 11 6 0 -1.757418 -0.756182 -0.149284 12 8 0 -2.425735 -1.634666 0.331457 13 8 0 -2.222512 0.292728 -0.826593 14 1 0 -3.193858 0.253756 -0.868311 15 1 0 0.296188 0.670579 -1.510953 16 7 0 0.085568 1.756802 0.281905 17 8 0 0.515986 2.788357 -0.182839 18 8 0 -0.618057 1.628226 1.258957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1571083 1.0504063 0.6163152 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 699.1865999863 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 0.528167 0.451366 -0.452491 2 C 2 1.9255 1.100 -0.254390 -0.753347 -0.085835 3 C 3 1.9255 1.100 0.393955 -1.909139 0.204375 4 C 4 1.9255 1.100 1.810339 -1.953406 0.205316 5 C 5 1.9255 1.100 2.604417 -0.841884 -0.107197 6 C 6 1.9255 1.100 1.997079 0.351005 -0.368394 7 H 7 1.4430 1.100 2.566057 1.258060 -0.531229 8 H 8 1.4430 1.100 3.682142 -0.919522 -0.086450 9 H 9 1.4430 1.100 2.294356 -2.885846 0.471132 10 H 10 1.4430 1.100 -0.174207 -2.802290 0.425674 11 C 11 1.9255 1.100 -1.757418 -0.756182 -0.149284 12 O 12 1.7500 1.100 -2.425735 -1.634666 0.331457 13 O 13 1.7500 1.100 -2.222512 0.292728 -0.826593 14 H 14 1.4430 1.100 -3.193858 0.253756 -0.868311 15 H 15 1.4430 1.100 0.296188 0.670579 -1.510953 16 N 16 1.8300 1.100 0.085568 1.756802 0.281905 17 O 17 1.7500 1.100 0.515986 2.788357 -0.182839 18 O 18 1.7500 1.100 -0.618057 1.628226 1.258957 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999918 0.001238 -0.000719 0.012690 Ang= 1.46 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999243 0.001641 0.002260 0.038790 Ang= 4.46 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= 7508172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 627 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 1289 1266. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -625.871430632 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.000316002 0.000413093 0.000325186 2 6 -0.000755738 0.001161409 -0.000012354 3 6 0.000197089 -0.000575078 0.000011900 4 6 -0.000011335 -0.000067672 0.000129592 5 6 -0.000186191 -0.000047305 -0.000174578 6 6 0.000179157 -0.000020231 0.000006062 7 1 -0.000047148 -0.000053747 0.000056052 8 1 0.000003550 0.000062063 0.000047080 9 1 -0.000030978 -0.000037877 -0.000043007 10 1 0.000124135 -0.000012733 -0.000008399 11 6 -0.000090925 -0.001839132 0.001719034 12 8 0.000368156 0.001045799 -0.001278775 13 8 -0.000142990 -0.000133671 -0.000763121 14 1 0.000313426 0.000234518 0.000090071 15 1 0.000294671 0.000037074 -0.000324947 16 7 -0.000368614 0.000342668 -0.000771821 17 8 0.000321698 -0.000505928 0.000427695 18 8 0.000148041 -0.000003251 0.000564331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839132 RMS 0.000522452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130593 RMS 0.000282097 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 Update second derivatives using D2CorX and points 3 2 1 5 7 6 8 DE= -1.41D-03 DEPred=-1.35D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.0607D-01 1.0689D+00 Trust test= 1.05D+00 RLast= 3.56D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00611 0.01327 0.01389 0.01734 Eigenvalues --- 0.01957 0.02019 0.02144 0.02286 0.02357 Eigenvalues --- 0.02666 0.04180 0.06421 0.06969 0.07473 Eigenvalues --- 0.08022 0.15453 0.15972 0.15997 0.16002 Eigenvalues --- 0.16031 0.17205 0.20094 0.21528 0.22006 Eigenvalues --- 0.22964 0.24856 0.24948 0.25201 0.27017 Eigenvalues --- 0.30130 0.32783 0.33013 0.34228 0.35538 Eigenvalues --- 0.35648 0.35898 0.35902 0.41414 0.41796 Eigenvalues --- 0.44217 0.49663 0.52744 0.53365 0.59524 Eigenvalues --- 0.99311 0.99952 1.01497 RFO step: Lambda=-1.77503456D-04 EMin= 2.48977823D-03 Quartic linear search produced a step of 0.04451. Iteration 1 RMS(Cart)= 0.02571814 RMS(Int)= 0.00076338 Iteration 2 RMS(Cart)= 0.00083526 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80175 -0.00016 -0.00019 -0.00169 -0.00188 2.79987 R2 2.78685 -0.00002 0.00001 -0.00090 -0.00089 2.78596 R3 2.08916 -0.00004 -0.00002 0.00008 0.00006 2.08922 R4 2.95148 -0.00027 0.00006 -0.00174 -0.00167 2.94981 R5 2.56365 0.00027 -0.00004 0.00067 0.00063 2.56428 R6 2.84285 -0.00043 -0.00005 -0.00252 -0.00257 2.84028 R7 2.67789 -0.00009 0.00000 -0.00012 -0.00012 2.67777 R8 2.04361 -0.00001 0.00002 -0.00006 -0.00005 2.04357 R9 2.64812 0.00002 0.00009 0.00057 0.00066 2.64877 R10 2.04787 -0.00005 0.00001 -0.00010 -0.00010 2.04777 R11 2.57729 -0.00020 -0.00001 -0.00061 -0.00063 2.57666 R12 2.04226 -0.00001 -0.00000 -0.00005 -0.00005 2.04221 R13 2.04667 -0.00006 0.00002 -0.00011 -0.00009 2.04658 R14 2.27513 -0.00113 -0.00013 -0.00175 -0.00188 2.27326 R15 2.51786 0.00024 0.00027 0.00128 0.00155 2.51941 R16 1.83875 -0.00024 0.00001 -0.00039 -0.00037 1.83837 R17 2.28755 -0.00041 -0.00002 -0.00078 -0.00080 2.28674 R18 2.28825 0.00027 0.00001 0.00045 0.00046 2.28870 A1 2.04467 0.00007 -0.00004 0.00078 0.00073 2.04540 A2 1.86203 0.00018 0.00043 0.00348 0.00391 1.86594 A3 1.99687 -0.00014 -0.00046 -0.00160 -0.00205 1.99481 A4 1.85157 -0.00024 0.00015 -0.00475 -0.00459 1.84698 A5 1.88844 0.00011 0.00015 0.00315 0.00330 1.89174 A6 1.79773 -0.00001 -0.00020 -0.00179 -0.00199 1.79574 A7 2.08624 -0.00009 0.00019 0.00005 0.00022 2.08646 A8 2.11583 -0.00001 0.00067 -0.00389 -0.00323 2.11260 A9 2.07705 0.00009 -0.00062 0.00357 0.00293 2.07998 A10 2.09952 -0.00002 -0.00007 -0.00093 -0.00101 2.09851 A11 2.09016 0.00014 -0.00022 0.00125 0.00104 2.09119 A12 2.09346 -0.00011 0.00029 -0.00029 -0.00000 2.09345 A13 2.14297 0.00001 -0.00007 0.00002 -0.00005 2.14292 A14 2.06402 0.00001 0.00007 0.00035 0.00042 2.06444 A15 2.07613 -0.00002 0.00000 -0.00040 -0.00040 2.07573 A16 2.07617 0.00002 0.00006 0.00049 0.00054 2.07671 A17 2.09882 -0.00005 -0.00000 -0.00040 -0.00040 2.09842 A18 2.10667 0.00003 -0.00005 -0.00000 -0.00005 2.10662 A19 2.11064 0.00001 -0.00001 -0.00095 -0.00097 2.10967 A20 2.04621 -0.00006 0.00001 0.00014 0.00015 2.04636 A21 2.12630 0.00004 -0.00000 0.00077 0.00077 2.12707 A22 2.14022 -0.00048 0.00056 -0.00144 -0.00098 2.13924 A23 1.94842 -0.00027 -0.00050 -0.00168 -0.00228 1.94614 A24 2.19400 0.00077 -0.00001 0.00377 0.00366 2.19765 A25 1.91636 -0.00054 0.00036 -0.00235 -0.00199 1.91437 A26 2.01637 -0.00054 0.00013 -0.00232 -0.00220 2.01416 A27 2.04353 -0.00031 0.00001 -0.00062 -0.00062 2.04291 A28 2.22292 0.00084 -0.00010 0.00304 0.00293 2.22585 D1 -0.08896 -0.00006 0.00058 -0.01032 -0.00974 -0.09870 D2 -3.13280 0.00006 -0.00160 -0.00733 -0.00895 3.14144 D3 1.98116 -0.00018 0.00107 -0.01333 -0.01226 1.96890 D4 -1.06268 -0.00007 -0.00111 -0.01034 -0.01147 -1.07414 D5 -2.32626 -0.00015 0.00086 -0.01418 -0.01331 -2.33957 D6 0.91309 -0.00004 -0.00132 -0.01119 -0.01252 0.90057 D7 0.12219 0.00005 -0.00058 0.00647 0.00588 0.12808 D8 -3.02896 0.00003 -0.00041 0.00182 0.00141 -3.02755 D9 -1.95353 -0.00005 -0.00122 0.00508 0.00386 -1.94968 D10 1.17850 -0.00007 -0.00104 0.00042 -0.00062 1.17788 D11 2.41055 0.00003 -0.00113 0.00793 0.00680 2.41735 D12 -0.74060 -0.00000 -0.00095 0.00327 0.00232 -0.73828 D13 -2.89547 0.00007 0.00143 0.00060 0.00203 -2.89344 D14 0.27295 -0.00002 0.00065 -0.00273 -0.00208 0.27087 D15 1.07358 -0.00001 0.00175 -0.00200 -0.00025 1.07333 D16 -2.04118 -0.00011 0.00096 -0.00533 -0.00437 -2.04555 D17 -0.88192 0.00022 0.00161 0.00291 0.00452 -0.87740 D18 2.28650 0.00012 0.00082 -0.00042 0.00041 2.28691 D19 0.04019 0.00002 -0.00025 0.00670 0.00645 0.04664 D20 -3.09027 0.00005 -0.00039 0.00396 0.00357 -3.08670 D21 3.08621 -0.00009 0.00199 0.00336 0.00533 3.09154 D22 -0.04425 -0.00006 0.00185 0.00063 0.00245 -0.04180 D23 -2.93671 0.00085 0.00581 0.07714 0.08293 -2.85378 D24 0.23881 -0.00008 0.01002 0.05711 0.06714 0.30595 D25 0.30213 0.00097 0.00357 0.08031 0.08387 0.38600 D26 -2.80553 0.00004 0.00778 0.06028 0.06808 -2.73746 D27 -0.01896 0.00002 -0.00013 0.00105 0.00092 -0.01804 D28 3.10971 0.00001 -0.00017 -0.00133 -0.00150 3.10822 D29 3.11148 -0.00001 0.00001 0.00380 0.00380 3.11528 D30 -0.04303 -0.00001 -0.00002 0.00142 0.00139 -0.04164 D31 0.05059 -0.00003 0.00015 -0.00496 -0.00480 0.04579 D32 3.13341 -0.00004 0.00020 -0.00323 -0.00303 3.13038 D33 -3.07800 -0.00002 0.00019 -0.00257 -0.00238 -3.08038 D34 0.00482 -0.00003 0.00023 -0.00085 -0.00061 0.00421 D35 -0.10309 -0.00001 0.00022 0.00092 0.00114 -0.10195 D36 3.04850 0.00002 0.00003 0.00579 0.00583 3.05433 D37 3.09754 0.00000 0.00017 -0.00080 -0.00062 3.09692 D38 -0.03405 0.00003 -0.00001 0.00408 0.00406 -0.02998 D39 3.11941 0.00059 -0.00305 0.01502 0.01200 3.13140 D40 0.01300 -0.00035 0.00134 -0.00563 -0.00432 0.00868 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.174741 0.001800 NO RMS Displacement 0.025720 0.001200 NO Predicted change in Energy=-9.331827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007514 0.021288 -0.036268 2 6 0 -0.027921 -0.012459 1.444834 3 6 0 1.143251 -0.033033 2.129868 4 6 0 2.376966 0.034720 1.436122 5 6 0 2.458945 0.103303 0.038533 6 6 0 1.307112 0.159925 -0.688954 7 1 0 1.315490 0.293886 -1.763608 8 1 0 3.422164 0.164063 -0.447687 9 1 0 3.292185 0.047731 2.016183 10 1 0 1.133973 -0.109127 3.208556 11 6 0 -1.320494 -0.150988 2.199221 12 8 0 -1.416967 0.103833 3.370913 13 8 0 -2.298839 -0.602064 1.413837 14 1 0 -3.118859 -0.690345 1.929748 15 1 0 -0.417208 -0.944316 -0.385615 16 7 0 -0.983429 1.062722 -0.668433 17 8 0 -1.186666 0.930687 -1.854008 18 8 0 -1.428524 1.916885 0.065823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481627 0.000000 3 C 2.453437 1.356959 0.000000 4 C 2.802474 2.405366 1.417014 0.000000 5 C 2.468956 2.859298 2.474535 1.401670 0.000000 6 C 1.474266 2.522911 2.830166 2.382480 1.363511 7 H 2.192796 3.491805 3.910971 3.381149 2.142784 8 H 3.457216 3.939020 3.446169 2.158218 1.080690 9 H 3.886035 3.369446 2.153454 1.083635 2.146737 10 H 3.442221 2.114251 1.081409 2.169620 3.442343 11 C 2.598270 1.503009 2.467542 3.779950 4.360894 12 O 3.688123 2.377552 2.848445 4.259357 5.111502 13 O 2.782363 2.346415 3.561528 4.719020 5.002551 14 H 3.748614 3.201339 4.317139 5.565383 5.942934 15 H 1.105569 2.090561 3.097277 3.476298 3.090253 16 N 1.560970 2.556347 3.681567 4.096120 3.642832 17 O 2.349805 3.621405 4.714714 4.932259 4.190077 18 O 2.371282 2.754220 3.830990 4.461168 4.289783 6 7 8 9 10 6 C 0.000000 7 H 1.083004 0.000000 8 H 2.128772 2.487283 0.000000 9 H 3.357211 4.272556 2.470037 0.000000 10 H 3.910620 4.991772 4.321871 2.470676 0.000000 11 C 3.916955 4.780203 5.440421 4.620585 2.654227 12 O 4.889404 5.819428 6.164618 4.900464 2.564957 13 O 4.243258 4.895126 6.064825 5.660796 3.904895 14 H 5.212463 5.854318 7.011932 6.453969 4.478811 15 H 2.069937 2.536582 3.996640 4.529061 4.002721 16 N 2.462121 2.659990 4.501729 5.149587 4.570303 17 O 2.858382 2.583499 4.879217 5.984822 5.665345 18 O 3.337709 3.675671 5.183170 5.439001 4.532978 11 12 13 14 15 11 C 0.000000 12 O 1.202956 0.000000 13 O 1.333213 2.259676 0.000000 14 H 1.896744 2.367301 0.972826 0.000000 15 H 2.850732 4.026120 2.625967 3.567117 0.000000 16 N 3.132115 4.174176 2.972821 3.792605 2.104470 17 O 4.197213 5.294953 3.776912 4.547298 2.502773 18 O 2.973072 3.769736 2.986585 3.623409 3.068065 16 17 18 16 N 0.000000 17 O 1.210093 0.000000 18 O 1.211130 2.171827 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 0.518013 0.467034 -0.446522 2 6 0 -0.229335 -0.761290 -0.088878 3 6 0 0.451519 -1.901521 0.189780 4 6 0 1.868523 -1.903440 0.194441 5 6 0 2.629934 -0.764434 -0.101530 6 6 0 1.988391 0.411738 -0.354918 7 1 0 2.529989 1.336670 -0.510057 8 1 0 3.709366 -0.809714 -0.075682 9 1 0 2.379898 -2.823470 0.451941 10 1 0 -0.090239 -2.813201 0.401400 11 6 0 -1.730524 -0.800998 -0.151253 12 8 0 -2.378927 -1.655249 0.393662 13 8 0 -2.215594 0.197522 -0.889577 14 1 0 -3.186326 0.141257 -0.919650 15 1 0 0.289959 0.685185 -1.506090 16 7 0 0.026957 1.754179 0.287475 17 8 0 0.427067 2.799128 -0.173304 18 8 0 -0.682604 1.598784 1.256605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1592976 1.0483501 0.6193337 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 699.4154054262 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 0.518013 0.467034 -0.446522 2 C 2 1.9255 1.100 -0.229335 -0.761290 -0.088878 3 C 3 1.9255 1.100 0.451519 -1.901521 0.189780 4 C 4 1.9255 1.100 1.868523 -1.903440 0.194441 5 C 5 1.9255 1.100 2.629934 -0.764434 -0.101530 6 C 6 1.9255 1.100 1.988391 0.411738 -0.354918 7 H 7 1.4430 1.100 2.529989 1.336670 -0.510057 8 H 8 1.4430 1.100 3.709366 -0.809714 -0.075682 9 H 9 1.4430 1.100 2.379898 -2.823470 0.451941 10 H 10 1.4430 1.100 -0.090239 -2.813201 0.401400 11 C 11 1.9255 1.100 -1.730524 -0.800998 -0.151253 12 O 12 1.7500 1.100 -2.378927 -1.655249 0.393662 13 O 13 1.7500 1.100 -2.215594 0.197522 -0.889577 14 H 14 1.4430 1.100 -3.186326 0.141257 -0.919650 15 H 15 1.4430 1.100 0.289959 0.685185 -1.506090 16 N 16 1.8300 1.100 0.026957 1.754179 0.287475 17 O 17 1.7500 1.100 0.427067 2.799128 -0.173304 18 O 18 1.7500 1.100 -0.682604 1.598784 1.256605 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.35D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999890 0.000961 0.001259 -0.014755 Ang= 1.70 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= 7546188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1479 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1082 883. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -625.871556860 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000195085 0.000589393 -0.000147514 2 6 -0.000114194 -0.000281466 0.000096128 3 6 -0.000013835 -0.000283665 -0.000062456 4 6 -0.000142493 0.000121925 -0.000044316 5 6 0.000034705 -0.000121562 0.000028545 6 6 0.000267880 0.000105325 -0.000162774 7 1 0.000047056 0.000119054 0.000029241 8 1 0.000046629 0.000012764 0.000047078 9 1 0.000000584 -0.000142282 -0.000000724 10 1 0.000174700 0.000037966 0.000005006 11 6 -0.000309297 -0.000040486 0.000204483 12 8 0.000072906 0.000151731 -0.000019774 13 8 0.000272819 -0.000157130 -0.000053696 14 1 -0.000028336 0.000158849 0.000029035 15 1 0.000074135 -0.000145294 0.000203729 16 7 0.000003359 -0.000683138 -0.000346596 17 8 -0.000057947 0.000418340 0.000001382 18 8 -0.000133587 0.000139674 0.000193221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683138 RMS 0.000194140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493941 RMS 0.000129035 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 3 2 7 6 8 9 DE= -1.26D-04 DEPred=-9.33D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.7838D-01 4.6954D-01 Trust test= 1.35D+00 RLast= 1.57D-01 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00492 0.01371 0.01597 0.01739 Eigenvalues --- 0.01962 0.02010 0.02146 0.02294 0.02357 Eigenvalues --- 0.02718 0.04224 0.06112 0.06845 0.07424 Eigenvalues --- 0.08067 0.15638 0.15924 0.15982 0.15998 Eigenvalues --- 0.16021 0.17174 0.18765 0.21310 0.22014 Eigenvalues --- 0.22917 0.24750 0.24853 0.26030 0.27151 Eigenvalues --- 0.27888 0.32687 0.33013 0.34076 0.35510 Eigenvalues --- 0.35539 0.35743 0.35903 0.35921 0.41487 Eigenvalues --- 0.44184 0.49664 0.52768 0.53098 0.59810 Eigenvalues --- 0.99224 1.00077 1.01823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-9.73135776D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09066 -1.09066 Iteration 1 RMS(Cart)= 0.03484759 RMS(Int)= 0.00108536 Iteration 2 RMS(Cart)= 0.00132622 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79987 0.00032 -0.00205 0.00157 -0.00048 2.79939 R2 2.78596 0.00040 -0.00097 0.00279 0.00182 2.78778 R3 2.08922 0.00005 0.00007 -0.00008 -0.00001 2.08921 R4 2.94981 0.00006 -0.00183 0.00192 0.00009 2.94990 R5 2.56428 0.00007 0.00069 -0.00051 0.00018 2.56446 R6 2.84028 0.00007 -0.00280 0.00192 -0.00089 2.83939 R7 2.67777 -0.00013 -0.00013 -0.00035 -0.00047 2.67730 R8 2.04357 0.00000 -0.00005 0.00021 0.00016 2.04372 R9 2.64877 -0.00012 0.00072 -0.00045 0.00027 2.64904 R10 2.04777 0.00000 -0.00010 0.00005 -0.00005 2.04772 R11 2.57666 0.00002 -0.00068 0.00055 -0.00014 2.57652 R12 2.04221 0.00002 -0.00006 0.00010 0.00005 2.04226 R13 2.04658 -0.00002 -0.00010 0.00002 -0.00008 2.04651 R14 2.27326 0.00001 -0.00205 0.00050 -0.00154 2.27172 R15 2.51941 -0.00018 0.00169 -0.00003 0.00166 2.52107 R16 1.83837 0.00003 -0.00041 0.00024 -0.00016 1.83821 R17 2.28674 -0.00002 -0.00087 0.00046 -0.00041 2.28633 R18 2.28870 0.00023 0.00050 -0.00010 0.00040 2.28911 A1 2.04540 -0.00008 0.00080 -0.00150 -0.00071 2.04469 A2 1.86594 -0.00005 0.00426 -0.00219 0.00207 1.86802 A3 1.99481 -0.00004 -0.00224 -0.00083 -0.00306 1.99175 A4 1.84698 0.00001 -0.00501 0.00407 -0.00091 1.84607 A5 1.89174 0.00017 0.00360 0.00051 0.00410 1.89585 A6 1.79574 -0.00000 -0.00217 0.00056 -0.00160 1.79414 A7 2.08646 -0.00010 0.00024 -0.00005 0.00013 2.08659 A8 2.11260 0.00019 -0.00353 0.01128 0.00770 2.12030 A9 2.07998 -0.00008 0.00320 -0.00942 -0.00629 2.07369 A10 2.09851 0.00008 -0.00110 0.00102 -0.00009 2.09842 A11 2.09119 0.00014 0.00113 -0.00117 -0.00005 2.09114 A12 2.09345 -0.00021 -0.00000 0.00018 0.00017 2.09362 A13 2.14292 0.00014 -0.00005 0.00021 0.00015 2.14307 A14 2.06444 -0.00008 0.00046 -0.00043 0.00003 2.06447 A15 2.07573 -0.00006 -0.00044 0.00023 -0.00021 2.07552 A16 2.07671 -0.00000 0.00059 -0.00051 0.00006 2.07678 A17 2.09842 -0.00007 -0.00043 -0.00024 -0.00067 2.09776 A18 2.10662 0.00007 -0.00006 0.00066 0.00061 2.10723 A19 2.10967 -0.00003 -0.00106 0.00048 -0.00060 2.10907 A20 2.04636 0.00007 0.00016 0.00039 0.00055 2.04691 A21 2.12707 -0.00004 0.00084 -0.00088 -0.00004 2.12703 A22 2.13924 -0.00007 -0.00107 0.00396 0.00285 2.14208 A23 1.94614 -0.00011 -0.00249 -0.00331 -0.00585 1.94029 A24 2.19765 0.00018 0.00399 -0.00090 0.00304 2.20069 A25 1.91437 -0.00013 -0.00217 0.00136 -0.00081 1.91356 A26 2.01416 0.00049 -0.00240 0.00477 0.00236 2.01652 A27 2.04291 -0.00025 -0.00068 -0.00220 -0.00289 2.04002 A28 2.22585 -0.00025 0.00319 -0.00256 0.00063 2.22648 D1 -0.09870 -0.00001 -0.01062 -0.00027 -0.01089 -0.10960 D2 3.14144 -0.00010 -0.00976 -0.02117 -0.03100 3.11043 D3 1.96890 -0.00009 -0.01337 0.00239 -0.01095 1.95795 D4 -1.07414 -0.00018 -0.01251 -0.01851 -0.03107 -1.10521 D5 -2.33957 -0.00014 -0.01452 0.00128 -0.01322 -2.35279 D6 0.90057 -0.00023 -0.01366 -0.01962 -0.03333 0.86724 D7 0.12808 0.00004 0.00642 0.00418 0.01058 0.13866 D8 -3.02755 0.00000 0.00154 0.00340 0.00493 -3.02262 D9 -1.94968 0.00015 0.00420 0.00486 0.00904 -1.94064 D10 1.17788 0.00012 -0.00067 0.00407 0.00339 1.18127 D11 2.41735 0.00007 0.00741 0.00215 0.00955 2.42690 D12 -0.73828 0.00004 0.00253 0.00137 0.00390 -0.73438 D13 -2.89344 -0.00009 0.00221 -0.04832 -0.04611 -2.93955 D14 0.27087 -0.00002 -0.00227 -0.04866 -0.05094 0.21993 D15 1.07333 -0.00010 -0.00028 -0.04597 -0.04623 1.02709 D16 -2.04555 -0.00003 -0.00476 -0.04630 -0.05106 -2.09661 D17 -0.87740 -0.00017 0.00493 -0.05097 -0.04604 -0.92344 D18 2.28691 -0.00010 0.00044 -0.05131 -0.05087 2.23604 D19 0.04664 -0.00001 0.00703 -0.00266 0.00437 0.05101 D20 -3.08670 -0.00005 0.00390 -0.00641 -0.00249 -3.08919 D21 3.09154 0.00009 0.00581 0.01901 0.02473 3.11627 D22 -0.04180 0.00005 0.00268 0.01527 0.01787 -0.02393 D23 -2.85378 0.00023 0.09045 0.00405 0.09449 -2.75929 D24 0.30595 0.00009 0.07323 0.01854 0.09178 0.39773 D25 0.38600 0.00014 0.09147 -0.01729 0.07417 0.46017 D26 -2.73746 -0.00000 0.07425 -0.00280 0.07146 -2.66600 D27 -0.01804 0.00002 0.00100 0.00221 0.00319 -0.01485 D28 3.10822 0.00005 -0.00163 0.00270 0.00107 3.10928 D29 3.11528 0.00006 0.00415 0.00595 0.01006 3.12535 D30 -0.04164 0.00009 0.00152 0.00644 0.00794 -0.03370 D31 0.04579 0.00000 -0.00524 0.00166 -0.00357 0.04222 D32 3.13038 -0.00000 -0.00331 -0.00010 -0.00340 3.12697 D33 -3.08038 -0.00002 -0.00260 0.00117 -0.00143 -3.08181 D34 0.00421 -0.00003 -0.00067 -0.00059 -0.00127 0.00295 D35 -0.10195 -0.00003 0.00125 -0.00484 -0.00359 -0.10554 D36 3.05433 0.00000 0.00636 -0.00403 0.00232 3.05665 D37 3.09692 -0.00002 -0.00068 -0.00304 -0.00371 3.09320 D38 -0.02998 0.00001 0.00443 -0.00223 0.00220 -0.02779 D39 3.13140 0.00021 0.01308 -0.00834 0.00476 3.13617 D40 0.00868 0.00006 -0.00471 0.00668 0.00195 0.01063 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.210019 0.001800 NO RMS Displacement 0.035008 0.001200 NO Predicted change in Energy=-5.091895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005804 0.022529 -0.043213 2 6 0 -0.029848 -0.018152 1.437408 3 6 0 1.139569 -0.049819 2.125203 4 6 0 2.375047 0.018344 1.435151 5 6 0 2.460875 0.102276 0.038489 6 6 0 1.311210 0.169842 -0.691345 7 1 0 1.322907 0.313609 -1.764661 8 1 0 3.425866 0.165874 -0.443894 9 1 0 3.288922 0.021293 2.017414 10 1 0 1.127053 -0.128682 3.203744 11 6 0 -1.320827 -0.125680 2.198615 12 8 0 -1.428966 0.214970 3.346398 13 8 0 -2.283926 -0.654076 1.441620 14 1 0 -3.106631 -0.717888 1.956702 15 1 0 -0.410161 -0.942508 -0.400237 16 7 0 -0.988335 1.061769 -0.668825 17 8 0 -1.153302 0.969863 -1.863873 18 8 0 -1.479988 1.873144 0.084367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481374 0.000000 3 C 2.453394 1.357056 0.000000 4 C 2.802503 2.405173 1.416765 0.000000 5 C 2.469320 2.859227 2.474542 1.401811 0.000000 6 C 1.475229 2.522968 2.830311 2.382580 1.363435 7 H 2.193988 3.491884 3.911104 3.381268 2.142658 8 H 3.457954 3.938923 3.445858 2.157961 1.080715 9 H 3.886052 3.369302 2.153229 1.083608 2.146710 10 H 3.442231 2.114375 1.081493 2.169568 3.442566 11 C 2.603276 1.502540 2.462660 3.776653 4.361122 12 O 3.681288 2.378260 2.856362 4.261695 5.107428 13 O 2.802207 2.342068 3.542983 4.707251 5.005395 14 H 3.763377 3.197795 4.301735 5.555434 5.945530 15 H 1.105562 2.091892 3.094577 3.471206 3.086568 16 N 1.561018 2.553653 3.683775 4.102169 3.649380 17 O 2.351382 3.624469 4.712721 4.923230 4.175400 18 O 2.369445 2.740552 3.837301 4.486222 4.320704 6 7 8 9 10 6 C 0.000000 7 H 1.082964 0.000000 8 H 2.129088 2.487707 0.000000 9 H 3.357200 4.272558 2.469351 0.000000 10 H 3.910851 4.991896 4.321639 2.470536 0.000000 11 C 3.920054 4.784335 5.440492 4.615650 2.646207 12 O 4.879956 5.805640 6.159392 4.905321 2.582960 13 O 4.260679 4.921980 6.068707 5.643075 3.875035 14 H 5.226618 5.876506 7.015512 6.438414 4.452680 15 H 2.070068 2.538307 3.993184 4.522960 4.001752 16 N 2.466566 2.665040 4.509811 5.156879 4.570430 17 O 2.844059 2.563615 4.861226 5.974741 5.664589 18 O 3.360618 3.702333 5.221229 5.468869 4.531499 11 12 13 14 15 11 C 0.000000 12 O 1.202140 0.000000 13 O 1.334092 2.261498 0.000000 14 H 1.896925 2.369818 0.972741 0.000000 15 H 2.872378 4.051542 2.643223 3.588393 0.000000 16 N 3.121346 4.127134 3.012749 3.814151 2.103223 17 O 4.210949 5.271886 3.852503 4.610943 2.520248 18 O 2.913876 3.659643 2.979143 3.586788 3.050781 16 17 18 16 N 0.000000 17 O 1.209876 0.000000 18 O 1.211343 2.172160 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 0.524456 0.473842 -0.446154 2 6 0 -0.220658 -0.759489 -0.102397 3 6 0 0.462313 -1.899783 0.171245 4 6 0 1.878961 -1.895916 0.189131 5 6 0 2.638497 -0.749961 -0.084665 6 6 0 1.994536 0.425943 -0.332689 7 1 0 2.533703 1.354635 -0.472834 8 1 0 3.717734 -0.791196 -0.046026 9 1 0 2.391814 -2.816594 0.441205 10 1 0 -0.077832 -2.814319 0.374945 11 6 0 -1.721826 -0.807116 -0.145471 12 8 0 -2.364376 -1.616559 0.468592 13 8 0 -2.210832 0.135950 -0.952503 14 1 0 -3.181954 0.081935 -0.967626 15 1 0 0.312092 0.694979 -1.508353 16 7 0 0.009614 1.754354 0.283232 17 8 0 0.445834 2.803037 -0.133633 18 8 0 -0.758193 1.588191 1.205303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1658130 1.0440877 0.6202158 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 699.5632502847 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 0.524456 0.473842 -0.446154 2 C 2 1.9255 1.100 -0.220658 -0.759489 -0.102397 3 C 3 1.9255 1.100 0.462313 -1.899783 0.171245 4 C 4 1.9255 1.100 1.878961 -1.895916 0.189131 5 C 5 1.9255 1.100 2.638497 -0.749961 -0.084665 6 C 6 1.9255 1.100 1.994536 0.425943 -0.332689 7 H 7 1.4430 1.100 2.533703 1.354635 -0.472834 8 H 8 1.4430 1.100 3.717734 -0.791196 -0.046026 9 H 9 1.4430 1.100 2.391814 -2.816594 0.441205 10 H 10 1.4430 1.100 -0.077832 -2.814319 0.374945 11 C 11 1.9255 1.100 -1.721826 -0.807116 -0.145471 12 O 12 1.7500 1.100 -2.364376 -1.616559 0.468592 13 O 13 1.7500 1.100 -2.210832 0.135950 -0.952503 14 H 14 1.4430 1.100 -3.181954 0.081935 -0.967626 15 H 15 1.4430 1.100 0.312092 0.694979 -1.508353 16 N 16 1.8300 1.100 0.009614 1.754354 0.283232 17 O 17 1.7500 1.100 0.445834 2.803037 -0.133633 18 O 18 1.7500 1.100 -0.758193 1.588191 1.205303 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.002060 0.003220 -0.003042 Ang= 0.56 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= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1295 566. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1088 653. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871569533 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.000181921 0.001057965 -0.000464210 2 6 0.000891302 0.000691358 0.001646742 3 6 0.000609145 -0.000185156 -0.000380645 4 6 -0.000146936 -0.000234060 0.000123209 5 6 -0.000168918 -0.000140399 0.000014301 6 6 0.000072074 -0.000465930 0.000039692 7 1 -0.000103255 0.000215925 0.000082148 8 1 -0.000018620 0.000091202 -0.000015420 9 1 0.000025956 -0.000068552 0.000017549 10 1 0.000301848 0.000127449 -0.000090192 11 6 -0.001469841 -0.000958049 -0.002467948 12 8 0.000289123 -0.000013953 0.000446496 13 8 0.000234936 0.000078315 0.000765562 14 1 -0.000227781 0.000071506 0.000006680 15 1 0.000086794 -0.000435820 0.000283985 16 7 0.000233451 -0.000696377 0.000130742 17 8 -0.000125231 0.000293923 0.000151918 18 8 -0.000302126 0.000570654 -0.000290610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467948 RMS 0.000578601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504833 RMS 0.000340648 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 7 8 9 10 DE= -1.27D-05 DEPred=-5.09D-05 R= 2.49D-01 Trust test= 2.49D-01 RLast= 2.18D-01 DXMaxT set to 1.78D-01 ITU= 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00206 0.00426 0.01418 0.01672 0.01812 Eigenvalues --- 0.01959 0.02062 0.02148 0.02301 0.02359 Eigenvalues --- 0.02710 0.04206 0.05840 0.06764 0.07273 Eigenvalues --- 0.07807 0.15843 0.15962 0.15990 0.16013 Eigenvalues --- 0.16075 0.18593 0.20577 0.22004 0.22076 Eigenvalues --- 0.23236 0.24788 0.25174 0.26110 0.27169 Eigenvalues --- 0.28548 0.32836 0.33089 0.34271 0.35539 Eigenvalues --- 0.35636 0.35900 0.35904 0.36567 0.41529 Eigenvalues --- 0.44199 0.49717 0.52819 0.53231 0.60012 Eigenvalues --- 0.99122 1.00067 1.01968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.63175004D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61442 0.69104 -0.30546 Iteration 1 RMS(Cart)= 0.00927657 RMS(Int)= 0.00006845 Iteration 2 RMS(Cart)= 0.00008130 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79939 0.00016 -0.00039 0.00106 0.00067 2.80006 R2 2.78778 -0.00020 -0.00097 0.00043 -0.00054 2.78724 R3 2.08921 0.00027 0.00002 0.00048 0.00051 2.08971 R4 2.94990 0.00020 -0.00055 0.00075 0.00020 2.95010 R5 2.56446 0.00050 0.00012 0.00039 0.00051 2.56498 R6 2.83939 0.00044 -0.00044 0.00110 0.00066 2.84005 R7 2.67730 -0.00028 0.00015 -0.00041 -0.00026 2.67703 R8 2.04372 -0.00010 -0.00008 -0.00013 -0.00020 2.04352 R9 2.64904 -0.00006 0.00010 -0.00030 -0.00020 2.64884 R10 2.04772 0.00004 -0.00001 0.00008 0.00007 2.04780 R11 2.57652 -0.00012 -0.00014 0.00000 -0.00013 2.57639 R12 2.04226 -0.00001 -0.00003 0.00004 0.00001 2.04226 R13 2.04651 -0.00006 0.00000 -0.00007 -0.00007 2.04644 R14 2.27172 0.00040 0.00002 0.00061 0.00063 2.27235 R15 2.52107 -0.00050 -0.00017 -0.00085 -0.00102 2.52005 R16 1.83821 0.00019 -0.00005 0.00031 0.00026 1.83848 R17 2.28633 -0.00013 -0.00009 0.00010 0.00001 2.28635 R18 2.28911 0.00029 -0.00002 0.00024 0.00022 2.28933 A1 2.04469 -0.00000 0.00050 0.00002 0.00051 2.04520 A2 1.86802 -0.00032 0.00039 -0.00407 -0.00368 1.86434 A3 1.99175 0.00037 0.00055 0.00227 0.00282 1.99458 A4 1.84607 -0.00002 -0.00105 -0.00041 -0.00146 1.84461 A5 1.89585 -0.00013 -0.00057 0.00097 0.00039 1.89624 A6 1.79414 0.00009 0.00001 0.00092 0.00093 1.79507 A7 2.08659 -0.00015 0.00002 -0.00055 -0.00054 2.08605 A8 2.12030 -0.00137 -0.00396 -0.00290 -0.00685 2.11346 A9 2.07369 0.00150 0.00332 0.00323 0.00656 2.08025 A10 2.09842 0.00002 -0.00028 0.00023 -0.00005 2.09838 A11 2.09114 0.00029 0.00034 0.00142 0.00176 2.09290 A12 2.09362 -0.00031 -0.00007 -0.00166 -0.00172 2.09190 A13 2.14307 -0.00001 -0.00007 0.00037 0.00029 2.14336 A14 2.06447 -0.00001 0.00012 -0.00032 -0.00020 2.06427 A15 2.07552 0.00002 -0.00004 -0.00004 -0.00008 2.07544 A16 2.07678 0.00009 0.00014 -0.00005 0.00009 2.07687 A17 2.09776 -0.00003 0.00014 -0.00019 -0.00006 2.09770 A18 2.10723 -0.00006 -0.00025 0.00017 -0.00008 2.10715 A19 2.10907 0.00007 -0.00006 -0.00010 -0.00017 2.10890 A20 2.04691 -0.00012 -0.00017 0.00015 -0.00002 2.04688 A21 2.12703 0.00005 0.00025 -0.00003 0.00022 2.12726 A22 2.14208 -0.00088 -0.00140 -0.00170 -0.00312 2.13896 A23 1.94029 0.00112 0.00156 0.00255 0.00409 1.94438 A24 2.20069 -0.00025 -0.00006 -0.00084 -0.00092 2.19978 A25 1.91356 0.00013 -0.00029 0.00045 0.00016 1.91372 A26 2.01652 -0.00007 -0.00158 0.00163 0.00005 2.01656 A27 2.04002 0.00075 0.00092 0.00122 0.00214 2.04217 A28 2.22648 -0.00068 0.00065 -0.00287 -0.00222 2.22426 D1 -0.10960 0.00013 0.00122 0.00043 0.00165 -0.10795 D2 3.11043 0.00029 0.00922 0.00356 0.01278 3.12321 D3 1.95795 -0.00014 0.00048 -0.00313 -0.00265 1.95530 D4 -1.10521 0.00002 0.00848 0.00000 0.00848 -1.09673 D5 -2.35279 -0.00004 0.00103 -0.00334 -0.00231 -2.35510 D6 0.86724 0.00012 0.00903 -0.00021 0.00882 0.87606 D7 0.13866 -0.00016 -0.00228 0.00110 -0.00118 0.13748 D8 -3.02262 -0.00012 -0.00147 0.00194 0.00047 -3.02215 D9 -1.94064 0.00027 -0.00231 0.00660 0.00429 -1.93635 D10 1.18127 0.00031 -0.00150 0.00743 0.00593 1.18721 D11 2.42690 0.00024 -0.00161 0.00534 0.00373 2.43063 D12 -0.73438 0.00028 -0.00079 0.00617 0.00537 -0.72900 D13 -2.93955 0.00009 0.01840 -0.00081 0.01759 -2.92196 D14 0.21993 0.00022 0.01900 0.00044 0.01944 0.23937 D15 1.02709 -0.00010 0.01775 -0.00372 0.01403 1.04113 D16 -2.09661 0.00003 0.01835 -0.00247 0.01588 -2.08072 D17 -0.92344 -0.00007 0.01913 -0.00404 0.01509 -0.90835 D18 2.23604 0.00006 0.01974 -0.00280 0.01694 2.25299 D19 0.05101 -0.00005 0.00028 -0.00161 -0.00133 0.04968 D20 -3.08919 -0.00003 0.00205 -0.00160 0.00045 -3.08873 D21 3.11627 -0.00033 -0.00791 -0.00494 -0.01285 3.10342 D22 -0.02393 -0.00031 -0.00614 -0.00492 -0.01106 -0.03499 D23 -2.75929 -0.00020 -0.01110 -0.00305 -0.01415 -2.77344 D24 0.39773 -0.00008 -0.01488 -0.00315 -0.01802 0.37970 D25 0.46017 0.00003 -0.00298 0.00023 -0.00275 0.45742 D26 -2.66600 0.00015 -0.00676 0.00013 -0.00663 -2.67262 D27 -0.01485 -0.00001 -0.00095 0.00141 0.00046 -0.01439 D28 3.10928 0.00000 -0.00087 0.00196 0.00109 3.11038 D29 3.12535 -0.00003 -0.00272 0.00139 -0.00133 3.12402 D30 -0.03370 -0.00001 -0.00264 0.00195 -0.00069 -0.03439 D31 0.04222 -0.00002 -0.00009 0.00012 0.00003 0.04225 D32 3.12697 -0.00000 0.00038 -0.00123 -0.00084 3.12613 D33 -3.08181 -0.00004 -0.00018 -0.00043 -0.00061 -3.08242 D34 0.00295 -0.00002 0.00030 -0.00179 -0.00148 0.00146 D35 -0.10554 0.00011 0.00173 -0.00134 0.00039 -0.10515 D36 3.05665 0.00007 0.00089 -0.00221 -0.00133 3.05532 D37 3.09320 0.00009 0.00124 0.00003 0.00127 3.09448 D38 -0.02779 0.00004 0.00039 -0.00084 -0.00045 -0.02824 D39 3.13617 0.00004 0.00183 0.00409 0.00593 -3.14109 D40 0.01063 0.00017 -0.00207 0.00399 0.00191 0.01254 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.036658 0.001800 NO RMS Displacement 0.009272 0.001200 NO Predicted change in Energy=-3.634444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005984 0.026528 -0.038663 2 6 0 -0.027821 -0.012755 1.442385 3 6 0 1.143209 -0.045058 2.127938 4 6 0 2.377203 0.019498 1.435178 5 6 0 2.460583 0.100918 0.038324 6 6 0 1.309821 0.169594 -0.689546 7 1 0 1.319631 0.312742 -1.762927 8 1 0 3.424800 0.162571 -0.445866 9 1 0 3.292272 0.020997 2.015641 10 1 0 1.134742 -0.123299 3.206455 11 6 0 -1.322224 -0.132583 2.196595 12 8 0 -1.432896 0.195571 3.348121 13 8 0 -2.284812 -0.649778 1.432200 14 1 0 -3.109401 -0.715394 1.944297 15 1 0 -0.409974 -0.940910 -0.390394 16 7 0 -0.989436 1.062850 -0.667923 17 8 0 -1.168384 0.955217 -1.859648 18 8 0 -1.467664 1.890001 0.076897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481730 0.000000 3 C 2.453554 1.357327 0.000000 4 C 2.802113 2.405251 1.416625 0.000000 5 C 2.468889 2.859452 2.474525 1.401707 0.000000 6 C 1.474944 2.523424 2.830557 2.382495 1.363365 7 H 2.193686 3.492220 3.911263 3.381172 2.142696 8 H 3.457542 3.939140 3.445756 2.157836 1.080719 9 H 3.885703 3.369388 2.153008 1.083647 2.146596 10 H 3.443036 2.115589 1.081384 2.168300 3.441683 11 C 2.598881 1.502887 2.467941 3.780033 4.361455 12 O 3.678989 2.376860 2.860605 4.266990 5.111056 13 O 2.795333 2.345189 3.549798 4.709812 5.002521 14 H 3.756831 3.200274 4.309033 5.558965 5.943385 15 H 1.105829 2.089638 3.091427 3.467485 3.083716 16 N 1.561124 2.556370 3.686797 4.104373 3.650579 17 O 2.351515 3.625090 4.716445 4.929770 4.183483 18 O 2.371159 2.749216 3.842900 4.486281 4.316646 6 7 8 9 10 6 C 0.000000 7 H 1.082929 0.000000 8 H 2.128982 2.487757 0.000000 9 H 3.357116 4.272471 2.469135 0.000000 10 H 3.910916 4.991901 4.320363 2.468561 0.000000 11 C 3.917752 4.780745 5.440951 4.620596 2.656425 12 O 4.881181 5.806285 6.163816 4.912554 2.591238 13 O 4.253771 4.911954 6.065205 5.647496 3.888254 14 H 5.220139 5.866592 7.012808 6.444283 4.467256 15 H 2.068914 2.539099 3.990769 4.518948 3.998995 16 N 2.466770 2.663360 4.510575 5.159457 4.574920 17 O 2.850937 2.571448 4.870770 5.982314 5.668597 18 O 3.355840 3.693469 5.214738 5.468902 4.540929 11 12 13 14 15 11 C 0.000000 12 O 1.202475 0.000000 13 O 1.333554 2.260780 0.000000 14 H 1.896661 2.368808 0.972880 0.000000 15 H 2.859738 4.039115 2.630898 3.576107 0.000000 16 N 3.121741 4.132485 3.003600 3.805272 2.104246 17 O 4.202390 5.269524 3.828667 4.585683 2.515788 18 O 2.933448 3.684184 2.992500 3.601467 3.057961 16 17 18 16 N 0.000000 17 O 1.209883 0.000000 18 O 1.211461 2.171082 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 0.516260 0.476988 -0.441594 2 6 0 -0.212221 -0.765749 -0.094543 3 6 0 0.486772 -1.897142 0.176927 4 6 0 1.903184 -1.875071 0.187766 5 6 0 2.646861 -0.719924 -0.090372 6 6 0 1.987116 0.447653 -0.335867 7 1 0 2.513683 1.383208 -0.477992 8 1 0 3.726690 -0.747440 -0.056220 9 1 0 2.428904 -2.789219 0.437253 10 1 0 -0.038871 -2.819477 0.382814 11 6 0 -1.712900 -0.826566 -0.148716 12 8 0 -2.349381 -1.648672 0.455418 13 8 0 -2.209873 0.119795 -0.946078 14 1 0 -3.180626 0.057523 -0.962038 15 1 0 0.297045 0.690214 -1.504297 16 7 0 -0.010996 1.754307 0.284744 17 8 0 0.397976 2.807204 -0.148805 18 8 0 -0.758757 1.584661 1.222674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1625829 1.0447917 0.6200811 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 699.3784533844 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 0.516260 0.476988 -0.441594 2 C 2 1.9255 1.100 -0.212221 -0.765749 -0.094543 3 C 3 1.9255 1.100 0.486772 -1.897142 0.176927 4 C 4 1.9255 1.100 1.903184 -1.875071 0.187766 5 C 5 1.9255 1.100 2.646861 -0.719924 -0.090372 6 C 6 1.9255 1.100 1.987116 0.447653 -0.335867 7 H 7 1.4430 1.100 2.513683 1.383208 -0.477992 8 H 8 1.4430 1.100 3.726690 -0.747440 -0.056220 9 H 9 1.4430 1.100 2.428904 -2.789219 0.437253 10 H 10 1.4430 1.100 -0.038871 -2.819477 0.382814 11 C 11 1.9255 1.100 -1.712900 -0.826566 -0.148716 12 O 12 1.7500 1.100 -2.349381 -1.648672 0.455418 13 O 13 1.7500 1.100 -2.209873 0.119795 -0.946078 14 H 14 1.4430 1.100 -3.180626 0.057523 -0.962038 15 H 15 1.4430 1.100 0.297045 0.690214 -1.504297 16 N 16 1.8300 1.100 -0.010996 1.754307 0.284744 17 O 17 1.7500 1.100 0.397976 2.807204 -0.148805 18 O 18 1.7500 1.100 -0.758757 1.584661 1.222674 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.000134 -0.000725 -0.005753 Ang= -0.66 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= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1362 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1356 269. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -625.871609487 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000004541 0.000733472 -0.000492206 2 6 0.000164310 -0.000189601 0.000486735 3 6 -0.000018815 -0.000006507 -0.000161663 4 6 -0.000088585 -0.000025835 0.000001971 5 6 -0.000028405 -0.000090845 0.000084536 6 6 -0.000083246 -0.000096405 -0.000083999 7 1 -0.000031330 0.000183637 0.000019024 8 1 -0.000012178 0.000007404 -0.000024593 9 1 0.000007590 -0.000100179 -0.000008445 10 1 0.000078817 -0.000027476 -0.000005587 11 6 -0.000643945 0.000250216 -0.000975615 12 8 0.000145586 -0.000196093 0.000442836 13 8 0.000413486 -0.000009670 0.000312668 14 1 -0.000046529 0.000042609 -0.000001067 15 1 0.000000806 -0.000286495 0.000217300 16 7 -0.000036383 -0.000357681 -0.000027449 17 8 0.000196852 0.000057007 -0.000043250 18 8 -0.000013488 0.000112442 0.000258805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975615 RMS 0.000256340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462848 RMS 0.000112487 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -4.00D-05 DEPred=-3.63D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 3.0000D-01 1.6850D-01 Trust test= 1.10D+00 RLast= 5.62D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00210 0.00515 0.01312 0.01715 0.01934 Eigenvalues --- 0.01948 0.02141 0.02204 0.02302 0.02379 Eigenvalues --- 0.02696 0.04095 0.06231 0.06852 0.07547 Eigenvalues --- 0.07931 0.15739 0.15923 0.15987 0.16013 Eigenvalues --- 0.16017 0.18590 0.19872 0.22013 0.22200 Eigenvalues --- 0.23018 0.24549 0.25292 0.25992 0.27870 Eigenvalues --- 0.29341 0.33005 0.33112 0.34591 0.35540 Eigenvalues --- 0.35637 0.35903 0.35909 0.36758 0.41451 Eigenvalues --- 0.44201 0.49901 0.52814 0.53433 0.59964 Eigenvalues --- 0.99012 1.00109 1.02127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.09463623D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98474 -0.39953 -0.99976 0.41455 Iteration 1 RMS(Cart)= 0.00630696 RMS(Int)= 0.00003631 Iteration 2 RMS(Cart)= 0.00003870 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80006 0.00017 0.00116 -0.00015 0.00101 2.80108 R2 2.78724 -0.00012 0.00090 -0.00148 -0.00057 2.78666 R3 2.08971 0.00019 0.00046 0.00059 0.00105 2.09077 R4 2.95010 -0.00033 0.00094 -0.00288 -0.00194 2.94816 R5 2.56498 -0.00008 0.00035 -0.00051 -0.00016 2.56482 R6 2.84005 -0.00000 0.00119 -0.00084 0.00035 2.84040 R7 2.67703 -0.00010 -0.00049 0.00003 -0.00046 2.67657 R8 2.04352 -0.00000 -0.00009 0.00007 -0.00002 2.04350 R9 2.64884 -0.00003 -0.00031 0.00016 -0.00015 2.64869 R10 2.04780 0.00001 0.00008 -0.00006 0.00002 2.04782 R11 2.57639 -0.00001 0.00005 -0.00014 -0.00010 2.57629 R12 2.04226 -0.00000 0.00006 -0.00007 -0.00001 2.04225 R13 2.04644 -0.00000 -0.00007 0.00003 -0.00005 2.04639 R14 2.27235 0.00036 0.00050 0.00014 0.00064 2.27298 R15 2.52005 -0.00046 -0.00067 -0.00069 -0.00137 2.51869 R16 1.83848 0.00004 0.00032 -0.00019 0.00013 1.83861 R17 2.28635 0.00003 0.00011 -0.00003 0.00008 2.28643 R18 2.28933 0.00020 0.00027 0.00017 0.00044 2.28977 A1 2.04520 0.00005 -0.00021 0.00077 0.00056 2.04576 A2 1.86434 -0.00015 -0.00403 -0.00041 -0.00444 1.85989 A3 1.99458 0.00003 0.00184 -0.00016 0.00168 1.99626 A4 1.84461 0.00001 -0.00006 -0.00059 -0.00066 1.84396 A5 1.89624 -0.00003 0.00142 -0.00070 0.00070 1.89694 A6 1.79507 0.00008 0.00080 0.00112 0.00193 1.79700 A7 2.08605 -0.00006 -0.00054 -0.00029 -0.00083 2.08522 A8 2.11346 -0.00015 -0.00089 0.00034 -0.00058 2.11288 A9 2.08025 0.00020 0.00156 -0.00053 0.00100 2.08125 A10 2.09838 0.00000 0.00032 -0.00021 0.00012 2.09850 A11 2.09290 0.00007 0.00128 -0.00036 0.00091 2.09381 A12 2.09190 -0.00008 -0.00159 0.00057 -0.00103 2.09087 A13 2.14336 0.00004 0.00040 -0.00008 0.00032 2.14369 A14 2.06427 -0.00002 -0.00035 0.00010 -0.00026 2.06401 A15 2.07544 -0.00001 -0.00004 -0.00003 -0.00007 2.07537 A16 2.07687 0.00003 -0.00010 0.00020 0.00010 2.07697 A17 2.09770 0.00000 -0.00028 0.00037 0.00009 2.09779 A18 2.10715 -0.00003 0.00030 -0.00055 -0.00025 2.10690 A19 2.10890 -0.00007 -0.00012 -0.00058 -0.00069 2.10821 A20 2.04688 0.00002 0.00024 -0.00015 0.00008 2.04697 A21 2.12726 0.00005 -0.00012 0.00075 0.00062 2.12788 A22 2.13896 -0.00015 -0.00100 -0.00034 -0.00132 2.13765 A23 1.94438 0.00008 0.00155 -0.00072 0.00086 1.94524 A24 2.19978 0.00006 -0.00064 0.00103 0.00041 2.20019 A25 1.91372 0.00000 0.00051 -0.00068 -0.00018 1.91354 A26 2.01656 -0.00010 0.00234 -0.00313 -0.00079 2.01577 A27 2.04217 -0.00009 0.00068 -0.00113 -0.00045 2.04171 A28 2.22426 0.00019 -0.00303 0.00424 0.00121 2.22546 D1 -0.10795 -0.00000 -0.00071 -0.00218 -0.00289 -0.11083 D2 3.12321 0.00000 -0.00185 0.00409 0.00222 3.12543 D3 1.95530 -0.00007 -0.00394 -0.00276 -0.00669 1.94861 D4 -1.09673 -0.00007 -0.00507 0.00351 -0.00158 -1.09830 D5 -2.35510 -0.00005 -0.00449 -0.00173 -0.00622 -2.36132 D6 0.87606 -0.00005 -0.00563 0.00454 -0.00111 0.87494 D7 0.13748 0.00000 0.00259 0.00189 0.00448 0.14196 D8 -3.02215 0.00001 0.00276 0.00296 0.00572 -3.01643 D9 -1.93635 0.00016 0.00791 0.00239 0.01030 -1.92605 D10 1.18721 0.00016 0.00808 0.00345 0.01153 1.19874 D11 2.43063 0.00007 0.00644 0.00168 0.00811 2.43874 D12 -0.72900 0.00008 0.00661 0.00274 0.00935 -0.71965 D13 -2.92196 -0.00005 -0.01050 -0.00409 -0.01459 -2.93655 D14 0.23937 0.00006 -0.00980 -0.00307 -0.01286 0.22651 D15 1.04113 -0.00013 -0.01313 -0.00439 -0.01752 1.02361 D16 -2.08072 -0.00002 -0.01243 -0.00337 -0.01580 -2.09652 D17 -0.90835 -0.00016 -0.01396 -0.00397 -0.01793 -0.92628 D18 2.25299 -0.00005 -0.01325 -0.00295 -0.01621 2.23678 D19 0.04968 -0.00002 -0.00143 0.00069 -0.00073 0.04895 D20 -3.08873 -0.00000 -0.00249 0.00392 0.00144 -3.08729 D21 3.10342 -0.00004 -0.00039 -0.00542 -0.00583 3.09759 D22 -0.03499 -0.00002 -0.00145 -0.00218 -0.00365 -0.03864 D23 -2.77344 -0.00020 0.00698 -0.00540 0.00159 -2.77186 D24 0.37970 0.00009 0.00812 -0.00289 0.00522 0.38492 D25 0.45742 -0.00018 0.00593 0.00084 0.00678 0.46420 D26 -2.67262 0.00011 0.00707 0.00334 0.01041 -2.66221 D27 -0.01439 0.00002 0.00194 0.00111 0.00305 -0.01135 D28 3.11038 0.00003 0.00232 0.00051 0.00283 3.11321 D29 3.12402 0.00000 0.00301 -0.00212 0.00088 3.12490 D30 -0.03439 0.00002 0.00339 -0.00273 0.00066 -0.03373 D31 0.04225 -0.00001 -0.00007 -0.00138 -0.00145 0.04080 D32 3.12613 -0.00001 -0.00156 -0.00117 -0.00273 3.12340 D33 -3.08242 -0.00003 -0.00045 -0.00078 -0.00123 -3.08365 D34 0.00146 -0.00002 -0.00195 -0.00057 -0.00252 -0.00106 D35 -0.10515 0.00000 -0.00219 -0.00015 -0.00234 -0.10749 D36 3.05532 -0.00000 -0.00237 -0.00126 -0.00363 3.05170 D37 3.09448 -0.00000 -0.00066 -0.00040 -0.00106 3.09342 D38 -0.02824 -0.00001 -0.00084 -0.00150 -0.00234 -0.03058 D39 -3.14109 -0.00011 0.00365 -0.00248 0.00116 -3.13993 D40 0.01254 0.00019 0.00481 0.00014 0.00497 0.01751 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.028848 0.001800 NO RMS Displacement 0.006306 0.001200 NO Predicted change in Energy=-3.231526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005991 0.030544 -0.038249 2 6 0 -0.028044 -0.007655 1.443361 3 6 0 1.143336 -0.043349 2.127984 4 6 0 2.376876 0.015753 1.434425 5 6 0 2.459995 0.098618 0.037722 6 6 0 1.309321 0.172520 -0.689676 7 1 0 1.318594 0.320267 -1.762414 8 1 0 3.424154 0.158476 -0.446798 9 1 0 3.292265 0.011937 2.014393 10 1 0 1.136449 -0.122165 3.206460 11 6 0 -1.322971 -0.129252 2.196762 12 8 0 -1.434025 0.201540 3.347848 13 8 0 -2.282578 -0.654296 1.435235 14 1 0 -3.107353 -0.719500 1.947214 15 1 0 -0.407455 -0.940439 -0.384816 16 7 0 -0.990869 1.062123 -0.670520 17 8 0 -1.155114 0.960846 -1.864959 18 8 0 -1.482930 1.880743 0.075093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482266 0.000000 3 C 2.453360 1.357245 0.000000 4 C 2.801257 2.405051 1.416382 0.000000 5 C 2.468095 2.859625 2.474458 1.401625 0.000000 6 C 1.474640 2.524055 2.830787 2.382447 1.363312 7 H 2.193447 3.492558 3.911282 3.381193 2.142992 8 H 3.456758 3.939285 3.445630 2.157813 1.080715 9 H 3.884865 3.369111 2.152638 1.083658 2.146489 10 H 3.443345 2.116052 1.081374 2.167439 3.441137 11 C 2.599085 1.503075 2.468761 3.780351 4.361675 12 O 3.678881 2.376471 2.861963 4.268334 5.111841 13 O 2.796964 2.345449 3.548245 4.707385 5.001192 14 H 3.758068 3.200427 4.307925 5.557006 5.942293 15 H 1.106387 2.087168 3.086080 3.460699 3.079034 16 N 1.560098 2.557332 3.688973 4.106993 3.652179 17 O 2.350067 3.626742 4.715387 4.924844 4.175242 18 O 2.370112 2.748617 3.848865 4.497119 4.327127 6 7 8 9 10 6 C 0.000000 7 H 1.082904 0.000000 8 H 2.128780 2.488053 0.000000 9 H 3.357059 4.272554 2.469075 0.000000 10 H 3.911087 4.991857 4.319565 2.467092 0.000000 11 C 3.918106 4.780691 5.441176 4.620995 2.658626 12 O 4.881433 5.805668 6.164665 4.914455 2.594632 13 O 4.254481 4.913570 6.063781 5.644303 3.887177 14 H 5.220718 5.867833 7.011613 6.441631 4.466807 15 H 2.068560 2.542912 3.986563 4.511225 3.993805 16 N 2.466300 2.660113 4.512101 5.163030 4.578099 17 O 2.841864 2.557360 4.860522 5.977372 5.669521 18 O 3.361483 3.695951 5.226667 5.482318 4.547334 11 12 13 14 15 11 C 0.000000 12 O 1.202811 0.000000 13 O 1.332831 2.260660 0.000000 14 H 1.895965 2.368568 0.972948 0.000000 15 H 2.856700 4.036179 2.628792 3.574440 0.000000 16 N 3.122654 4.133312 3.008124 3.808702 2.105292 17 O 4.208808 5.275196 3.843325 4.600811 2.522837 18 O 2.926968 3.678728 2.985942 3.592332 3.054052 16 17 18 16 N 0.000000 17 O 1.209925 0.000000 18 O 1.211694 2.171975 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 0.519304 0.473979 -0.437538 2 6 0 -0.217004 -0.764529 -0.089598 3 6 0 0.475903 -1.900152 0.179388 4 6 0 1.892207 -1.886820 0.186005 5 6 0 2.642475 -0.735629 -0.090420 6 6 0 1.989668 0.436650 -0.331720 7 1 0 2.521081 1.370138 -0.469134 8 1 0 3.722144 -0.769507 -0.057101 9 1 0 2.412802 -2.805105 0.431051 10 1 0 -0.053808 -2.820275 0.384689 11 6 0 -1.718086 -0.816353 -0.147068 12 8 0 -2.359831 -1.633332 0.459120 13 8 0 -2.207972 0.126582 -0.951632 14 1 0 -3.179142 0.070158 -0.968101 15 1 0 0.301860 0.681622 -1.502289 16 7 0 -0.001250 1.756380 0.282444 17 8 0 0.428520 2.803887 -0.144108 18 8 0 -0.763591 1.594791 1.210305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1631856 1.0443399 0.6194931 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 699.3695092889 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 0.519304 0.473979 -0.437538 2 C 2 1.9255 1.100 -0.217004 -0.764529 -0.089598 3 C 3 1.9255 1.100 0.475903 -1.900152 0.179388 4 C 4 1.9255 1.100 1.892207 -1.886820 0.186005 5 C 5 1.9255 1.100 2.642475 -0.735629 -0.090420 6 C 6 1.9255 1.100 1.989668 0.436650 -0.331720 7 H 7 1.4430 1.100 2.521081 1.370138 -0.469134 8 H 8 1.4430 1.100 3.722144 -0.769507 -0.057101 9 H 9 1.4430 1.100 2.412802 -2.805105 0.431051 10 H 10 1.4430 1.100 -0.053808 -2.820275 0.384689 11 C 11 1.9255 1.100 -1.718086 -0.816353 -0.147068 12 O 12 1.7500 1.100 -2.359831 -1.633332 0.459120 13 O 13 1.7500 1.100 -2.207972 0.126582 -0.951632 14 H 14 1.4430 1.100 -3.179142 0.070158 -0.968101 15 H 15 1.4430 1.100 0.301860 0.681622 -1.502289 16 N 16 1.8300 1.100 -0.001250 1.756380 0.282444 17 O 17 1.7500 1.100 0.428520 2.803887 -0.144108 18 O 18 1.7500 1.100 -0.763591 1.594791 1.210305 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000544 0.000643 0.003026 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7622508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 880 757. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1325 604. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871615191 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 -0.000040110 0.000424992 -0.000200686 2 6 -0.000092277 -0.000258886 -0.000020400 3 6 0.000049092 -0.000038141 0.000014661 4 6 0.000065139 0.000019488 -0.000038739 5 6 0.000084558 -0.000077502 0.000031894 6 6 -0.000126773 -0.000048789 0.000050950 7 1 -0.000016498 0.000094386 0.000026821 8 1 0.000006044 -0.000009587 -0.000004964 9 1 -0.000000716 -0.000068259 -0.000014633 10 1 -0.000047064 -0.000038200 0.000009481 11 6 -0.000012288 0.000283406 -0.000122320 12 8 0.000041215 -0.000137006 0.000019259 13 8 0.000065986 0.000006976 0.000089360 14 1 -0.000011934 -0.000026443 -0.000028634 15 1 0.000003740 -0.000045531 0.000026897 16 7 0.000332522 -0.000257477 0.000279118 17 8 -0.000205101 0.000181812 0.000047426 18 8 -0.000095533 -0.000005240 -0.000165490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424992 RMS 0.000126519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320975 RMS 0.000067259 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -5.70D-06 DEPred=-3.23D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 3.0000D-01 1.4796D-01 Trust test= 1.77D+00 RLast= 4.93D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00538 0.00939 0.01699 0.01875 Eigenvalues --- 0.01955 0.02137 0.02238 0.02314 0.02401 Eigenvalues --- 0.02651 0.03772 0.06527 0.06881 0.06996 Eigenvalues --- 0.07985 0.15870 0.15984 0.15998 0.16011 Eigenvalues --- 0.16172 0.18702 0.20144 0.21972 0.22101 Eigenvalues --- 0.23003 0.24424 0.25253 0.27386 0.28589 Eigenvalues --- 0.29439 0.32827 0.33058 0.34636 0.35541 Eigenvalues --- 0.35634 0.35903 0.35932 0.36991 0.41451 Eigenvalues --- 0.44216 0.50248 0.52820 0.53534 0.59043 Eigenvalues --- 0.99320 1.00105 1.01772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-4.65428610D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93717 0.80337 -0.38499 -0.55334 0.19779 Iteration 1 RMS(Cart)= 0.00340966 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80108 -0.00003 0.00064 -0.00043 0.00021 2.80128 R2 2.78666 -0.00006 0.00046 -0.00076 -0.00030 2.78637 R3 2.09077 0.00004 0.00029 0.00014 0.00043 2.09120 R4 2.94816 -0.00018 0.00063 -0.00167 -0.00104 2.94712 R5 2.56482 0.00003 0.00033 -0.00029 0.00004 2.56486 R6 2.84040 -0.00010 0.00066 -0.00075 -0.00009 2.84031 R7 2.67657 0.00003 -0.00031 0.00021 -0.00011 2.67647 R8 2.04350 0.00002 -0.00008 0.00010 0.00002 2.04352 R9 2.64869 -0.00002 -0.00017 0.00014 -0.00003 2.64865 R10 2.04782 -0.00000 0.00005 -0.00006 -0.00000 2.04781 R11 2.57629 0.00013 -0.00002 0.00012 0.00010 2.57639 R12 2.04225 0.00001 0.00003 -0.00002 0.00001 2.04226 R13 2.04639 -0.00002 -0.00006 -0.00000 -0.00006 2.04633 R14 2.27298 -0.00002 0.00025 -0.00015 0.00010 2.27309 R15 2.51869 -0.00007 -0.00038 -0.00003 -0.00041 2.51827 R16 1.83861 -0.00000 0.00020 -0.00016 0.00004 1.83865 R17 2.28643 -0.00001 0.00002 -0.00004 -0.00002 2.28640 R18 2.28977 -0.00010 0.00019 -0.00007 0.00012 2.28989 A1 2.04576 -0.00006 -0.00005 0.00013 0.00007 2.04584 A2 1.85989 -0.00001 -0.00248 0.00050 -0.00198 1.85791 A3 1.99626 -0.00005 0.00130 -0.00070 0.00060 1.99686 A4 1.84396 -0.00001 -0.00045 -0.00023 -0.00068 1.84327 A5 1.89694 0.00017 0.00105 0.00048 0.00152 1.89846 A6 1.79700 -0.00004 0.00039 -0.00020 0.00019 1.79720 A7 2.08522 0.00006 -0.00034 0.00014 -0.00020 2.08502 A8 2.11288 -0.00001 -0.00166 0.00143 -0.00024 2.11263 A9 2.08125 -0.00004 0.00198 -0.00155 0.00041 2.08166 A10 2.09850 0.00001 0.00013 -0.00013 0.00001 2.09850 A11 2.09381 -0.00006 0.00102 -0.00087 0.00015 2.09396 A12 2.09087 0.00005 -0.00115 0.00099 -0.00016 2.09071 A13 2.14369 -0.00004 0.00026 -0.00023 0.00003 2.14372 A14 2.06401 0.00002 -0.00021 0.00015 -0.00005 2.06396 A15 2.07537 0.00003 -0.00005 0.00007 0.00002 2.07538 A16 2.07697 -0.00001 -0.00002 0.00004 0.00001 2.07698 A17 2.09779 -0.00001 -0.00021 0.00015 -0.00006 2.09773 A18 2.10690 0.00002 0.00018 -0.00018 0.00000 2.10690 A19 2.10821 0.00005 -0.00010 -0.00013 -0.00023 2.10798 A20 2.04697 -0.00003 0.00014 -0.00013 0.00001 2.04698 A21 2.12788 -0.00002 -0.00004 0.00026 0.00021 2.12809 A22 2.13765 0.00001 -0.00102 0.00060 -0.00041 2.13724 A23 1.94524 -0.00003 0.00135 -0.00121 0.00015 1.94538 A24 2.20019 0.00001 -0.00035 0.00057 0.00024 2.20042 A25 1.91354 0.00007 0.00023 0.00003 0.00026 1.91380 A26 2.01577 0.00019 0.00136 -0.00098 0.00038 2.01615 A27 2.04171 0.00013 0.00071 -0.00044 0.00027 2.04198 A28 2.22546 -0.00032 -0.00208 0.00144 -0.00064 2.22482 D1 -0.11083 0.00003 -0.00054 -0.00145 -0.00199 -0.11283 D2 3.12543 0.00001 0.00007 -0.00167 -0.00162 3.12381 D3 1.94861 -0.00003 -0.00301 -0.00129 -0.00429 1.94433 D4 -1.09830 -0.00005 -0.00240 -0.00151 -0.00392 -1.10222 D5 -2.36132 -0.00011 -0.00339 -0.00159 -0.00497 -2.36629 D6 0.87494 -0.00013 -0.00277 -0.00181 -0.00460 0.87034 D7 0.14196 -0.00000 0.00144 0.00160 0.00304 0.14501 D8 -3.01643 -0.00000 0.00146 0.00136 0.00282 -3.01361 D9 -1.92605 0.00005 0.00498 0.00105 0.00602 -1.92003 D10 1.19874 0.00005 0.00500 0.00081 0.00580 1.20454 D11 2.43874 0.00003 0.00430 0.00118 0.00548 2.44422 D12 -0.71965 0.00003 0.00432 0.00094 0.00526 -0.71440 D13 -2.93655 0.00008 -0.00285 0.00099 -0.00186 -2.93841 D14 0.22651 -0.00002 -0.00249 0.00020 -0.00229 0.22422 D15 1.02361 0.00006 -0.00489 0.00097 -0.00393 1.01968 D16 -2.09652 -0.00004 -0.00454 0.00019 -0.00435 -2.10087 D17 -0.92628 0.00002 -0.00496 0.00113 -0.00383 -0.93011 D18 2.23678 -0.00008 -0.00460 0.00035 -0.00425 2.23253 D19 0.04895 -0.00003 -0.00066 0.00039 -0.00026 0.04868 D20 -3.08729 -0.00002 -0.00135 0.00136 0.00002 -3.08726 D21 3.09759 -0.00000 -0.00141 0.00077 -0.00066 3.09693 D22 -0.03864 0.00000 -0.00209 0.00174 -0.00037 -0.03901 D23 -2.77186 -0.00006 0.00661 -0.00156 0.00506 -2.76680 D24 0.38492 0.00006 0.00567 0.00109 0.00676 0.39168 D25 0.46420 -0.00009 0.00732 -0.00187 0.00546 0.46965 D26 -2.66221 0.00003 0.00638 0.00078 0.00716 -2.65505 D27 -0.01135 0.00001 0.00110 0.00058 0.00168 -0.00966 D28 3.11321 0.00002 0.00131 0.00011 0.00141 3.11463 D29 3.12490 -0.00000 0.00179 -0.00039 0.00140 3.12629 D30 -0.03373 0.00001 0.00199 -0.00086 0.00113 -0.03260 D31 0.04080 0.00002 -0.00021 -0.00043 -0.00064 0.04016 D32 3.12340 0.00000 -0.00106 -0.00036 -0.00142 3.12197 D33 -3.08365 0.00000 -0.00041 0.00005 -0.00037 -3.08402 D34 -0.00106 -0.00001 -0.00127 0.00012 -0.00115 -0.00221 D35 -0.10749 -0.00002 -0.00106 -0.00069 -0.00175 -0.10924 D36 3.05170 -0.00002 -0.00108 -0.00043 -0.00152 3.05018 D37 3.09342 -0.00001 -0.00019 -0.00078 -0.00096 3.09245 D38 -0.03058 -0.00001 -0.00021 -0.00052 -0.00073 -0.03131 D39 -3.13993 -0.00008 0.00364 -0.00348 0.00015 -3.13978 D40 0.01751 0.00005 0.00265 -0.00072 0.00194 0.01945 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.014245 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-1.979349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005398 0.032754 -0.038333 2 6 0 -0.027762 -0.006069 1.443366 3 6 0 1.143596 -0.044107 2.127943 4 6 0 2.377170 0.012836 1.434380 5 6 0 2.460410 0.097830 0.037831 6 6 0 1.309831 0.175308 -0.689445 7 1 0 1.319126 0.326176 -1.761718 8 1 0 3.424683 0.157227 -0.446530 9 1 0 3.292567 0.005827 2.014303 10 1 0 1.136772 -0.123418 3.206394 11 6 0 -1.323126 -0.126219 2.196149 12 8 0 -1.435038 0.209078 3.345904 13 8 0 -2.280915 -0.657163 1.436809 14 1 0 -3.106160 -0.721194 1.948222 15 1 0 -0.404648 -0.939945 -0.383368 16 7 0 -0.992781 1.060769 -0.671143 17 8 0 -1.154596 0.960539 -1.865990 18 8 0 -1.490069 1.876482 0.074290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482376 0.000000 3 C 2.453334 1.357266 0.000000 4 C 2.801055 2.405023 1.416325 0.000000 5 C 2.467843 2.859603 2.474412 1.401607 0.000000 6 C 1.474482 2.524072 2.830804 2.382486 1.363365 7 H 2.193289 3.492429 3.911187 3.381224 2.143139 8 H 3.456526 3.939257 3.445548 2.157766 1.080719 9 H 3.884664 3.369079 2.152553 1.083657 2.146484 10 H 3.443428 2.116171 1.081385 2.167299 3.441041 11 C 2.598959 1.503026 2.469030 3.780452 4.361615 12 O 3.678045 2.376208 2.863020 4.269118 5.111775 13 O 2.798214 2.345349 3.546939 4.706023 5.000732 14 H 3.758930 3.200440 4.307106 5.556054 5.941978 15 H 1.106613 2.085935 3.083223 3.456951 3.076190 16 N 1.559548 2.557451 3.690493 4.109496 3.654371 17 O 2.349845 3.627110 4.716196 4.925845 4.175772 18 O 2.369866 2.748947 3.852576 4.503172 4.332576 6 7 8 9 10 6 C 0.000000 7 H 1.082874 0.000000 8 H 2.128833 2.488299 0.000000 9 H 3.357115 4.272637 2.469023 0.000000 10 H 3.911106 4.991745 4.319392 2.466827 0.000000 11 C 3.917912 4.780258 5.441120 4.621160 2.659267 12 O 4.880522 5.804045 6.164587 4.915762 2.596965 13 O 4.255282 4.915061 6.063336 5.642406 3.885473 14 H 5.221301 5.868883 7.011302 6.440235 4.465736 15 H 2.068070 2.544466 3.983911 4.506962 3.991126 16 N 2.467063 2.659680 4.514513 5.166114 4.579584 17 O 2.841522 2.555893 4.861067 5.978746 5.670486 18 O 3.364034 3.696748 5.232769 5.489682 4.550821 11 12 13 14 15 11 C 0.000000 12 O 1.202865 0.000000 13 O 1.332613 2.260647 0.000000 14 H 1.895962 2.368874 0.972971 0.000000 15 H 2.856512 4.036016 2.629332 3.575239 0.000000 16 N 3.120806 4.130089 3.008993 3.808259 2.105130 17 O 4.208375 5.273252 3.846302 4.602722 2.524368 18 O 2.922493 3.672428 2.983497 3.587659 3.052843 16 17 18 16 N 0.000000 17 O 1.209913 0.000000 18 O 1.211756 2.171677 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 0.518335 0.476481 -0.434911 2 6 0 -0.212722 -0.765703 -0.088537 3 6 0 0.485258 -1.898730 0.178379 4 6 0 1.901439 -1.879327 0.184042 5 6 0 2.646578 -0.724109 -0.089344 6 6 0 1.988571 0.446002 -0.327321 7 1 0 2.515574 1.382505 -0.460913 8 1 0 3.726377 -0.753213 -0.055579 9 1 0 2.426099 -2.796079 0.426138 10 1 0 -0.040211 -2.821556 0.382507 11 6 0 -1.713537 -0.823472 -0.146019 12 8 0 -2.351857 -1.640884 0.463299 13 8 0 -2.206887 0.113056 -0.955575 14 1 0 -3.177870 0.053072 -0.971894 15 1 0 0.301899 0.680626 -1.500778 16 7 0 -0.010888 1.756814 0.281231 17 8 0 0.416623 2.805968 -0.143504 18 8 0 -0.777776 1.593123 1.205050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1631733 1.0444718 0.6193426 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 699.3795751585 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 0.518335 0.476481 -0.434911 2 C 2 1.9255 1.100 -0.212722 -0.765703 -0.088537 3 C 3 1.9255 1.100 0.485258 -1.898730 0.178379 4 C 4 1.9255 1.100 1.901439 -1.879327 0.184042 5 C 5 1.9255 1.100 2.646578 -0.724109 -0.089344 6 C 6 1.9255 1.100 1.988571 0.446002 -0.327321 7 H 7 1.4430 1.100 2.515574 1.382505 -0.460913 8 H 8 1.4430 1.100 3.726377 -0.753213 -0.055579 9 H 9 1.4430 1.100 2.426099 -2.796079 0.426138 10 H 10 1.4430 1.100 -0.040211 -2.821556 0.382507 11 C 11 1.9255 1.100 -1.713537 -0.823472 -0.146019 12 O 12 1.7500 1.100 -2.351857 -1.640884 0.463299 13 O 13 1.7500 1.100 -2.206887 0.113056 -0.955575 14 H 14 1.4430 1.100 -3.177870 0.053072 -0.971894 15 H 15 1.4430 1.100 0.301899 0.680626 -1.500778 16 N 16 1.8300 1.100 -0.010888 1.756814 0.281231 17 O 17 1.7500 1.100 0.416623 2.805968 -0.143504 18 O 18 1.7500 1.100 -0.777776 1.593123 1.205050 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000253 0.000355 -0.002372 Ang= 0.28 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= 7603392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 880 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1356 272. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871621083 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.000090402 0.000297782 -0.000079391 2 6 -0.000134243 -0.000152112 -0.000140584 3 6 0.000053640 -0.000037393 0.000047120 4 6 0.000054419 0.000005380 -0.000039181 5 6 0.000050894 -0.000033690 0.000029237 6 6 -0.000110373 -0.000030491 0.000031858 7 1 0.000004805 0.000053531 0.000000574 8 1 -0.000001315 -0.000015778 -0.000014059 9 1 0.000005581 -0.000053067 -0.000023117 10 1 -0.000058193 -0.000050968 -0.000001853 11 6 0.000137241 0.000150070 0.000145277 12 8 0.000001508 -0.000077215 -0.000062142 13 8 -0.000046966 0.000023041 -0.000007906 14 1 0.000013495 -0.000036782 -0.000014825 15 1 0.000022944 -0.000012128 -0.000031806 16 7 0.000256461 -0.000115420 0.000285759 17 8 -0.000126080 0.000103834 -0.000047025 18 8 -0.000033417 -0.000018594 -0.000077935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297782 RMS 0.000094498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186683 RMS 0.000046980 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -5.89D-06 DEPred=-1.98D-06 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 3.0000D-01 6.6569D-02 Trust test= 2.98D+00 RLast= 2.22D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00140 0.00556 0.00929 0.01694 0.01851 Eigenvalues --- 0.01943 0.02128 0.02180 0.02306 0.02373 Eigenvalues --- 0.02721 0.03679 0.06582 0.06937 0.07111 Eigenvalues --- 0.08053 0.15893 0.15990 0.16009 0.16043 Eigenvalues --- 0.16166 0.18733 0.20520 0.21970 0.22317 Eigenvalues --- 0.22938 0.24305 0.25279 0.27169 0.28821 Eigenvalues --- 0.30247 0.32779 0.33060 0.34608 0.35541 Eigenvalues --- 0.35672 0.35903 0.35917 0.36943 0.41455 Eigenvalues --- 0.44220 0.50007 0.52837 0.53518 0.59453 Eigenvalues --- 0.99282 1.00584 1.02003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.54926883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73545 -0.77490 -0.00755 0.04827 0.00225 RFO-DIIS coefs: -0.00353 Iteration 1 RMS(Cart)= 0.00274795 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80128 -0.00004 0.00007 -0.00011 -0.00003 2.80125 R2 2.78637 -0.00004 -0.00017 -0.00008 -0.00025 2.78612 R3 2.09120 0.00002 0.00025 0.00007 0.00032 2.09152 R4 2.94712 -0.00019 -0.00070 -0.00058 -0.00129 2.94583 R5 2.56486 0.00004 0.00001 0.00013 0.00015 2.56501 R6 2.84031 -0.00006 -0.00012 -0.00003 -0.00015 2.84015 R7 2.67647 0.00004 -0.00005 0.00005 0.00000 2.67647 R8 2.04352 0.00001 0.00003 -0.00002 0.00001 2.04353 R9 2.64865 -0.00002 -0.00001 -0.00006 -0.00007 2.64859 R10 2.04781 -0.00000 -0.00001 0.00000 -0.00001 2.04781 R11 2.57639 0.00008 0.00008 0.00005 0.00013 2.57652 R12 2.04226 0.00000 0.00001 0.00000 0.00001 2.04227 R13 2.04633 0.00000 -0.00004 0.00003 -0.00000 2.04633 R14 2.27309 -0.00008 0.00001 -0.00009 -0.00008 2.27301 R15 2.51827 0.00004 -0.00019 0.00014 -0.00006 2.51822 R16 1.83865 -0.00002 0.00001 -0.00003 -0.00002 1.83863 R17 2.28640 0.00008 -0.00002 0.00014 0.00011 2.28652 R18 2.28989 -0.00008 0.00006 -0.00004 0.00002 2.28991 A1 2.04584 -0.00003 0.00001 -0.00004 -0.00003 2.04581 A2 1.85791 0.00001 -0.00109 0.00004 -0.00105 1.85686 A3 1.99686 -0.00003 0.00023 0.00020 0.00043 1.99730 A4 1.84327 -0.00003 -0.00043 -0.00068 -0.00111 1.84216 A5 1.89846 0.00009 0.00109 0.00025 0.00134 1.89980 A6 1.79720 -0.00001 0.00001 0.00015 0.00016 1.79736 A7 2.08502 0.00003 -0.00009 0.00000 -0.00008 2.08494 A8 2.11263 0.00010 0.00016 0.00038 0.00055 2.11318 A9 2.08166 -0.00013 -0.00004 -0.00039 -0.00043 2.08123 A10 2.09850 0.00001 -0.00000 0.00007 0.00007 2.09857 A11 2.09396 -0.00007 -0.00000 -0.00036 -0.00036 2.09359 A12 2.09071 0.00006 0.00001 0.00029 0.00029 2.09101 A13 2.14372 -0.00004 -0.00000 -0.00013 -0.00013 2.14359 A14 2.06396 0.00003 -0.00002 0.00015 0.00013 2.06409 A15 2.07538 0.00001 0.00002 -0.00002 0.00000 2.07539 A16 2.07698 -0.00000 0.00000 0.00003 0.00003 2.07701 A17 2.09773 -0.00000 -0.00005 0.00003 -0.00002 2.09772 A18 2.10690 0.00000 0.00002 -0.00005 -0.00004 2.10686 A19 2.10798 0.00003 -0.00014 0.00009 -0.00004 2.10794 A20 2.04698 -0.00000 0.00001 0.00009 0.00010 2.04708 A21 2.12809 -0.00003 0.00012 -0.00018 -0.00006 2.12803 A22 2.13724 0.00005 -0.00010 0.00007 -0.00003 2.13721 A23 1.94538 -0.00004 -0.00013 0.00001 -0.00012 1.94526 A24 2.20042 -0.00001 0.00022 -0.00009 0.00013 2.20056 A25 1.91380 0.00004 0.00019 0.00009 0.00027 1.91408 A26 2.01615 0.00010 0.00030 0.00010 0.00040 2.01655 A27 2.04198 0.00006 0.00011 0.00014 0.00025 2.04223 A28 2.22482 -0.00016 -0.00040 -0.00023 -0.00063 2.22419 D1 -0.11283 0.00002 -0.00148 0.00043 -0.00104 -0.11387 D2 3.12381 0.00001 -0.00195 0.00047 -0.00148 3.12233 D3 1.94433 -0.00002 -0.00282 -0.00043 -0.00325 1.94107 D4 -1.10222 -0.00004 -0.00330 -0.00039 -0.00369 -1.10591 D5 -2.36629 -0.00005 -0.00337 -0.00012 -0.00348 -2.36978 D6 0.87034 -0.00006 -0.00384 -0.00008 -0.00392 0.86643 D7 0.14501 -0.00001 0.00215 -0.00036 0.00179 0.14680 D8 -3.01361 -0.00001 0.00184 -0.00043 0.00141 -3.01221 D9 -1.92003 0.00002 0.00385 0.00011 0.00396 -1.91607 D10 1.20454 0.00002 0.00353 0.00004 0.00358 1.20811 D11 2.44422 0.00001 0.00357 0.00015 0.00372 2.44795 D12 -0.71440 0.00001 0.00326 0.00008 0.00334 -0.71105 D13 -2.93841 0.00004 -0.00167 0.00019 -0.00148 -2.93989 D14 0.22422 -0.00002 -0.00216 -0.00011 -0.00227 0.22195 D15 1.01968 0.00003 -0.00292 -0.00018 -0.00309 1.01658 D16 -2.10087 -0.00003 -0.00340 -0.00048 -0.00388 -2.10475 D17 -0.93011 0.00004 -0.00286 0.00043 -0.00243 -0.93254 D18 2.23253 -0.00003 -0.00335 0.00013 -0.00322 2.22931 D19 0.04868 -0.00002 -0.00007 -0.00012 -0.00020 0.04849 D20 -3.08726 -0.00001 -0.00005 -0.00011 -0.00017 -3.08743 D21 3.09693 0.00000 0.00040 -0.00012 0.00028 3.09722 D22 -0.03901 0.00001 0.00042 -0.00011 0.00031 -0.03870 D23 -2.76680 -0.00001 0.00473 0.00010 0.00484 -2.76197 D24 0.39168 0.00003 0.00596 -0.00006 0.00590 0.39758 D25 0.46965 -0.00003 0.00427 0.00012 0.00439 0.47404 D26 -2.65505 0.00001 0.00550 -0.00004 0.00545 -2.64960 D27 -0.00966 0.00000 0.00110 -0.00028 0.00082 -0.00885 D28 3.11463 0.00001 0.00087 -0.00000 0.00087 3.11550 D29 3.12629 -0.00001 0.00108 -0.00029 0.00079 3.12708 D30 -0.03260 0.00000 0.00085 -0.00001 0.00084 -0.03176 D31 0.04016 0.00001 -0.00043 0.00035 -0.00008 0.04008 D32 3.12197 0.00001 -0.00091 0.00043 -0.00048 3.12149 D33 -3.08402 0.00000 -0.00020 0.00007 -0.00013 -3.08415 D34 -0.00221 -0.00000 -0.00068 0.00015 -0.00053 -0.00274 D35 -0.10924 -0.00001 -0.00122 -0.00002 -0.00124 -0.11048 D36 3.05018 -0.00001 -0.00089 0.00004 -0.00084 3.04934 D37 3.09245 -0.00001 -0.00073 -0.00010 -0.00084 3.09162 D38 -0.03131 -0.00001 -0.00040 -0.00004 -0.00044 -0.03175 D39 -3.13978 -0.00005 -0.00016 -0.00128 -0.00144 -3.14122 D40 0.01945 -0.00001 0.00113 -0.00145 -0.00033 0.01912 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.012463 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-7.714592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005025 0.034560 -0.038780 2 6 0 -0.027819 -0.005128 1.442873 3 6 0 1.143440 -0.044924 2.127675 4 6 0 2.377253 0.010779 1.434433 5 6 0 2.460740 0.097234 0.038024 6 6 0 1.310309 0.177345 -0.689333 7 1 0 1.320014 0.330188 -1.761320 8 1 0 3.425146 0.156050 -0.446152 9 1 0 3.292588 0.001551 2.014416 10 1 0 1.135938 -0.124724 3.206089 11 6 0 -1.323075 -0.123666 2.195935 12 8 0 -1.435334 0.215673 3.344427 13 8 0 -2.279868 -0.659369 1.438739 14 1 0 -3.104932 -0.723593 1.950404 15 1 0 -0.402312 -0.939269 -0.383440 16 7 0 -0.993942 1.059986 -0.671717 17 8 0 -1.153830 0.961062 -1.866992 18 8 0 -1.495629 1.872956 0.073782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482360 0.000000 3 C 2.453327 1.357344 0.000000 4 C 2.801101 2.405139 1.416327 0.000000 5 C 2.467757 2.859547 2.474294 1.401571 0.000000 6 C 1.474351 2.523923 2.830686 2.382540 1.363436 7 H 2.193233 3.492269 3.911032 3.381214 2.143167 8 H 3.456412 3.939208 3.445454 2.157726 1.080723 9 H 3.884708 3.369245 2.152633 1.083653 2.146451 10 H 3.443303 2.116025 1.081388 2.167484 3.441075 11 C 2.599277 1.502944 2.468715 3.780262 4.361494 12 O 3.677590 2.376080 2.863297 4.269178 5.111333 13 O 2.799912 2.345160 3.545590 4.705092 5.000782 14 H 3.760461 3.200376 4.305889 5.555167 5.942025 15 H 1.106783 2.085254 3.081379 3.454451 3.073929 16 N 1.558866 2.557216 3.691317 4.111162 3.655879 17 O 2.349579 3.627207 4.716653 4.926560 4.176171 18 O 2.369445 2.748832 3.855052 4.507581 4.336741 6 7 8 9 10 6 C 0.000000 7 H 1.082871 0.000000 8 H 2.128879 2.488287 0.000000 9 H 3.357171 4.272614 2.468974 0.000000 10 H 3.911005 4.991590 4.319510 2.467219 0.000000 11 C 3.917919 4.780352 5.440998 4.620928 2.658412 12 O 4.879677 5.802905 6.164114 4.916099 2.597393 13 O 4.256543 4.917190 6.063407 5.640965 3.882924 14 H 5.222476 5.870903 7.011360 6.438804 4.463224 15 H 2.067237 2.544893 3.981594 4.504125 3.989287 16 N 2.467577 2.659743 4.516228 5.168166 4.580098 17 O 2.841316 2.555205 4.861466 5.979684 5.670812 18 O 3.366115 3.698050 5.237568 5.495020 4.552715 11 12 13 14 15 11 C 0.000000 12 O 1.202824 0.000000 13 O 1.332583 2.260659 0.000000 14 H 1.896105 2.369193 0.972962 0.000000 15 H 2.857654 4.037080 2.631330 3.577359 0.000000 16 N 3.119742 4.127602 3.010616 3.809587 2.104792 17 O 4.208640 5.271976 3.849885 4.606232 2.525265 18 O 2.918871 3.667062 2.981746 3.585197 3.051721 16 17 18 16 N 0.000000 17 O 1.209972 0.000000 18 O 1.211766 2.171400 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 0.518168 0.478237 -0.433006 2 6 0 -0.210231 -0.765933 -0.088235 3 6 0 0.490300 -1.897805 0.177292 4 6 0 1.906439 -1.875406 0.182815 5 6 0 2.648914 -0.718005 -0.088399 6 6 0 1.988240 0.451151 -0.324072 7 1 0 2.513151 1.389183 -0.455128 8 1 0 3.728774 -0.744656 -0.054420 9 1 0 2.433197 -2.791462 0.422967 10 1 0 -0.033467 -2.821838 0.380350 11 6 0 -1.710838 -0.827473 -0.145089 12 8 0 -2.346986 -1.644322 0.467168 13 8 0 -2.206413 0.104313 -0.958698 14 1 0 -3.177191 0.041429 -0.975773 15 1 0 0.303409 0.680467 -1.499754 16 7 0 -0.016261 1.757136 0.280343 17 8 0 0.410706 2.807317 -0.142566 18 8 0 -0.787307 1.592484 1.200536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632149 1.0445109 0.6192196 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 699.3874721215 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 0.518168 0.478237 -0.433006 2 C 2 1.9255 1.100 -0.210231 -0.765933 -0.088235 3 C 3 1.9255 1.100 0.490300 -1.897805 0.177292 4 C 4 1.9255 1.100 1.906439 -1.875406 0.182815 5 C 5 1.9255 1.100 2.648914 -0.718005 -0.088399 6 C 6 1.9255 1.100 1.988240 0.451151 -0.324072 7 H 7 1.4430 1.100 2.513151 1.389183 -0.455128 8 H 8 1.4430 1.100 3.728774 -0.744656 -0.054420 9 H 9 1.4430 1.100 2.433197 -2.791462 0.422967 10 H 10 1.4430 1.100 -0.033467 -2.821838 0.380350 11 C 11 1.9255 1.100 -1.710838 -0.827473 -0.145089 12 O 12 1.7500 1.100 -2.346986 -1.644322 0.467168 13 O 13 1.7500 1.100 -2.206413 0.104313 -0.958698 14 H 14 1.4430 1.100 -3.177191 0.041429 -0.975773 15 H 15 1.4430 1.100 0.303409 0.680467 -1.499754 16 N 16 1.8300 1.100 -0.016261 1.757136 0.280343 17 O 17 1.7500 1.100 0.410706 2.807317 -0.142566 18 O 18 1.7500 1.100 -0.787307 1.592484 1.200536 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000210 0.000269 -0.001325 Ang= 0.16 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= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1357 235. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 1082 882. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871624128 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000099610 0.000149959 -0.000011420 2 6 -0.000037949 -0.000017065 -0.000069030 3 6 0.000039328 -0.000035614 0.000005584 4 6 0.000003316 -0.000036986 -0.000011716 5 6 0.000004243 -0.000008406 0.000002392 6 6 -0.000023745 0.000000417 -0.000003250 7 1 -0.000001443 0.000033638 -0.000003882 8 1 -0.000008195 -0.000010761 -0.000019903 9 1 0.000003463 -0.000036502 -0.000017225 10 1 -0.000016288 -0.000052543 -0.000007521 11 6 0.000084043 -0.000000453 0.000119254 12 8 -0.000000773 -0.000029288 -0.000036104 13 8 -0.000059397 0.000017341 -0.000044964 14 1 0.000010627 -0.000013725 0.000004496 15 1 0.000017500 0.000001088 -0.000040693 16 7 0.000100393 -0.000018605 0.000171528 17 8 -0.000027427 0.000040406 -0.000070178 18 8 0.000011914 0.000017100 0.000032632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171528 RMS 0.000049208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122220 RMS 0.000021722 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -3.05D-06 DEPred=-7.71D-07 R= 3.95D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.0000D-01 5.0705D-02 Trust test= 3.95D+00 RLast= 1.69D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00140 0.00526 0.00896 0.01706 0.01825 Eigenvalues --- 0.01939 0.02111 0.02146 0.02305 0.02361 Eigenvalues --- 0.02696 0.03546 0.06621 0.06798 0.07288 Eigenvalues --- 0.08053 0.15688 0.15921 0.16000 0.16013 Eigenvalues --- 0.16119 0.18688 0.19914 0.21861 0.22172 Eigenvalues --- 0.22927 0.23653 0.24728 0.25645 0.28348 Eigenvalues --- 0.31993 0.32841 0.33069 0.34575 0.35540 Eigenvalues --- 0.35692 0.35905 0.35922 0.36941 0.41451 Eigenvalues --- 0.44228 0.50075 0.52828 0.53499 0.59711 Eigenvalues --- 0.98950 1.00978 1.01817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-2.79444497D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68374 -0.80166 0.11148 -0.02205 -0.00662 RFO-DIIS coefs: 0.05322 -0.01812 Iteration 1 RMS(Cart)= 0.00091499 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80125 -0.00002 -0.00009 0.00003 -0.00006 2.80120 R2 2.78612 -0.00000 -0.00020 0.00013 -0.00007 2.78605 R3 2.09152 0.00002 0.00015 0.00004 0.00019 2.09170 R4 2.94583 -0.00012 -0.00078 -0.00020 -0.00098 2.94485 R5 2.56501 0.00001 0.00009 -0.00001 0.00008 2.56509 R6 2.84015 -0.00000 -0.00013 0.00011 -0.00002 2.84013 R7 2.67647 -0.00000 0.00004 -0.00008 -0.00004 2.67643 R8 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R9 2.64859 -0.00000 -0.00003 0.00001 -0.00003 2.64856 R10 2.04781 -0.00000 -0.00001 -0.00000 -0.00001 2.04780 R11 2.57652 0.00001 0.00008 -0.00003 0.00004 2.57656 R12 2.04227 -0.00000 0.00000 -0.00000 0.00000 2.04227 R13 2.04633 0.00000 0.00001 -0.00000 0.00001 2.04634 R14 2.27301 -0.00004 -0.00007 0.00001 -0.00006 2.27295 R15 2.51822 0.00006 0.00002 0.00007 0.00009 2.51830 R16 1.83863 -0.00001 -0.00003 0.00001 -0.00001 1.83862 R17 2.28652 0.00009 0.00008 0.00009 0.00016 2.28668 R18 2.28991 -0.00001 -0.00002 0.00003 0.00001 2.28992 A1 2.04581 -0.00000 -0.00001 -0.00001 -0.00001 2.04579 A2 1.85686 0.00001 -0.00035 0.00005 -0.00030 1.85656 A3 1.99730 -0.00001 0.00020 0.00004 0.00025 1.99755 A4 1.84216 -0.00003 -0.00068 -0.00018 -0.00086 1.84130 A5 1.89980 0.00002 0.00064 -0.00007 0.00057 1.90036 A6 1.79736 0.00001 0.00007 0.00017 0.00024 1.79760 A7 2.08494 0.00000 -0.00001 -0.00003 -0.00004 2.08490 A8 2.11318 0.00005 0.00027 0.00006 0.00033 2.11351 A9 2.08123 -0.00005 -0.00026 -0.00004 -0.00030 2.08094 A10 2.09857 0.00000 0.00003 0.00002 0.00005 2.09862 A11 2.09359 -0.00003 -0.00030 0.00004 -0.00026 2.09334 A12 2.09101 0.00002 0.00027 -0.00006 0.00021 2.09122 A13 2.14359 -0.00001 -0.00011 0.00004 -0.00007 2.14351 A14 2.06409 0.00001 0.00011 -0.00005 0.00006 2.06414 A15 2.07539 0.00000 0.00000 0.00001 0.00001 2.07540 A16 2.07701 0.00000 0.00003 -0.00000 0.00002 2.07704 A17 2.09772 0.00001 0.00001 0.00004 0.00005 2.09777 A18 2.10686 -0.00001 -0.00004 -0.00004 -0.00008 2.10678 A19 2.10794 0.00000 0.00001 -0.00003 -0.00002 2.10792 A20 2.04708 0.00001 0.00005 0.00004 0.00009 2.04716 A21 2.12803 -0.00001 -0.00006 -0.00001 -0.00007 2.12796 A22 2.13721 0.00002 0.00001 0.00002 0.00003 2.13723 A23 1.94526 -0.00001 -0.00006 0.00002 -0.00004 1.94523 A24 2.20056 -0.00001 0.00005 -0.00004 0.00001 2.20057 A25 1.91408 -0.00000 0.00014 -0.00014 0.00001 1.91408 A26 2.01655 -0.00000 0.00011 -0.00003 0.00008 2.01663 A27 2.04223 0.00000 0.00017 -0.00013 0.00004 2.04228 A28 2.22419 -0.00000 -0.00027 0.00015 -0.00012 2.22408 D1 -0.11387 0.00001 -0.00030 -0.00009 -0.00039 -0.11426 D2 3.12233 0.00001 -0.00027 -0.00004 -0.00031 3.12202 D3 1.94107 -0.00002 -0.00144 -0.00028 -0.00172 1.93936 D4 -1.10591 -0.00002 -0.00141 -0.00023 -0.00164 -1.10755 D5 -2.36978 -0.00001 -0.00147 -0.00002 -0.00149 -2.37126 D6 0.86643 -0.00000 -0.00144 0.00003 -0.00141 0.86502 D7 0.14680 -0.00000 0.00060 0.00007 0.00068 0.14747 D8 -3.01221 -0.00001 0.00043 -0.00009 0.00035 -3.01186 D9 -1.91607 0.00000 0.00156 0.00015 0.00170 -1.91437 D10 1.20811 0.00000 0.00139 -0.00001 0.00137 1.20949 D11 2.44795 -0.00000 0.00153 0.00006 0.00159 2.44954 D12 -0.71105 -0.00000 0.00136 -0.00010 0.00126 -0.70979 D13 -2.93989 0.00001 0.00045 -0.00022 0.00023 -2.93966 D14 0.22195 -0.00001 -0.00000 0.00006 0.00006 0.22201 D15 1.01658 0.00000 -0.00032 -0.00018 -0.00050 1.01608 D16 -2.10475 -0.00001 -0.00078 0.00010 -0.00068 -2.10544 D17 -0.93254 0.00002 0.00017 -0.00004 0.00013 -0.93240 D18 2.22931 0.00001 -0.00029 0.00025 -0.00004 2.22927 D19 0.04849 -0.00001 -0.00010 0.00006 -0.00004 0.04845 D20 -3.08743 -0.00000 0.00001 -0.00006 -0.00005 -3.08748 D21 3.09722 -0.00000 -0.00010 0.00002 -0.00008 3.09714 D22 -0.03870 -0.00000 0.00001 -0.00010 -0.00009 -0.03879 D23 -2.76197 0.00001 0.00129 0.00013 0.00141 -2.76055 D24 0.39758 -0.00000 0.00171 -0.00027 0.00145 0.39903 D25 0.47404 0.00001 0.00131 0.00017 0.00148 0.47552 D26 -2.64960 -0.00000 0.00173 -0.00022 0.00151 -2.64809 D27 -0.00885 -0.00000 0.00023 -0.00002 0.00022 -0.00863 D28 3.11550 -0.00000 0.00031 -0.00033 -0.00001 3.11548 D29 3.12708 -0.00000 0.00012 0.00010 0.00023 3.12731 D30 -0.03176 -0.00000 0.00020 -0.00021 -0.00001 -0.03177 D31 0.04008 0.00001 0.00007 0.00001 0.00007 0.04016 D32 3.12149 0.00000 -0.00006 0.00002 -0.00004 3.12145 D33 -3.08415 0.00001 -0.00002 0.00032 0.00030 -3.08385 D34 -0.00274 0.00001 -0.00014 0.00033 0.00019 -0.00255 D35 -0.11048 -0.00000 -0.00049 -0.00003 -0.00052 -0.11101 D36 3.04934 -0.00000 -0.00031 0.00013 -0.00018 3.04916 D37 3.09162 -0.00000 -0.00037 -0.00005 -0.00042 3.09120 D38 -0.03175 -0.00000 -0.00019 0.00012 -0.00007 -0.03182 D39 -3.14122 -0.00001 -0.00113 0.00006 -0.00107 3.14090 D40 0.01912 -0.00002 -0.00068 -0.00035 -0.00103 0.01809 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003496 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-1.310540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004932 0.035439 -0.038966 2 6 0 -0.027907 -0.004662 1.442644 3 6 0 1.143319 -0.045233 2.127538 4 6 0 2.377227 0.010009 1.434469 5 6 0 2.460824 0.097030 0.038118 6 6 0 1.310473 0.178261 -0.689286 7 1 0 1.320419 0.331741 -1.761182 8 1 0 3.425259 0.155505 -0.446041 9 1 0 3.292516 0.000178 2.014509 10 1 0 1.135421 -0.125297 3.205930 11 6 0 -1.323037 -0.122866 2.195951 12 8 0 -1.435303 0.217523 3.344098 13 8 0 -2.279742 -0.659640 1.439322 14 1 0 -3.104486 -0.724528 1.951406 15 1 0 -0.401050 -0.938969 -0.383651 16 7 0 -0.994321 1.059606 -0.671925 17 8 0 -1.153988 0.960530 -1.867304 18 8 0 -1.497030 1.872083 0.073434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482330 0.000000 3 C 2.453309 1.357386 0.000000 4 C 2.801131 2.405192 1.416307 0.000000 5 C 2.467729 2.859514 2.474215 1.401556 0.000000 6 C 1.474315 2.523855 2.830616 2.382563 1.363459 7 H 2.193258 3.492227 3.910961 3.381204 2.143150 8 H 3.456347 3.939180 3.445411 2.157745 1.080724 9 H 3.884734 3.369312 2.152646 1.083650 2.146442 10 H 3.443195 2.115908 1.081389 2.167594 3.441099 11 C 2.599484 1.502932 2.468525 3.780140 4.361445 12 O 3.677531 2.376059 2.863276 4.269089 5.111148 13 O 2.800577 2.345158 3.545205 4.704871 5.000889 14 H 3.761165 3.200372 4.305381 5.554812 5.942079 15 H 1.106882 2.085071 3.080570 3.453251 3.072704 16 N 1.558347 2.556955 3.691499 4.111676 3.656329 17 O 2.349244 3.627039 4.716773 4.926934 4.176497 18 O 2.369019 2.748677 3.855760 4.508836 4.337818 6 7 8 9 10 6 C 0.000000 7 H 1.082874 0.000000 8 H 2.128850 2.488173 0.000000 9 H 3.357188 4.272580 2.469019 0.000000 10 H 3.910946 4.991524 4.319618 2.467445 0.000000 11 C 3.917990 4.780526 5.440949 4.620756 2.657834 12 O 4.879448 5.802666 6.163933 4.916026 2.597160 13 O 4.257076 4.918051 6.063505 5.640590 3.881980 14 H 5.223040 5.871865 7.011403 6.438230 4.462031 15 H 2.066623 2.544750 3.980252 4.502843 3.988471 16 N 2.467620 2.659754 4.516759 5.168779 4.580126 17 O 2.841345 2.555255 4.861847 5.980146 5.670813 18 O 3.366429 3.698174 5.238837 5.496503 4.553225 11 12 13 14 15 11 C 0.000000 12 O 1.202792 0.000000 13 O 1.332628 2.260677 0.000000 14 H 1.896143 2.369223 0.972956 0.000000 15 H 2.858397 4.037730 2.632630 3.578693 0.000000 16 N 3.119456 4.126985 3.010893 3.810222 2.104608 17 O 4.208606 5.271613 3.850461 4.607213 2.525122 18 O 2.918077 3.665872 2.981260 3.585119 3.051575 16 17 18 16 N 0.000000 17 O 1.210059 0.000000 18 O 1.211773 2.171422 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 0.518157 0.478913 -0.432091 2 6 0 -0.209481 -0.765867 -0.088045 3 6 0 0.491793 -1.897496 0.176772 4 6 0 1.907899 -1.874296 0.182205 5 6 0 2.649602 -0.716217 -0.088148 6 6 0 1.988179 0.452759 -0.322750 7 1 0 2.512564 1.391210 -0.452926 8 1 0 3.729483 -0.742140 -0.054266 9 1 0 2.435245 -2.790157 0.421791 10 1 0 -0.031631 -2.821838 0.379310 11 6 0 -1.710023 -0.828758 -0.144822 12 8 0 -2.345461 -1.645597 0.468123 13 8 0 -2.206390 0.101914 -0.959296 14 1 0 -3.177053 0.037578 -0.977073 15 1 0 0.304482 0.680414 -1.499297 16 7 0 -0.017875 1.757192 0.280032 17 8 0 0.408589 2.807702 -0.142814 18 8 0 -0.789828 1.592276 1.199426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632188 1.0445629 0.6191780 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 699.3941439043 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 0.518157 0.478913 -0.432091 2 C 2 1.9255 1.100 -0.209481 -0.765867 -0.088045 3 C 3 1.9255 1.100 0.491793 -1.897496 0.176772 4 C 4 1.9255 1.100 1.907899 -1.874296 0.182205 5 C 5 1.9255 1.100 2.649602 -0.716217 -0.088148 6 C 6 1.9255 1.100 1.988179 0.452759 -0.322750 7 H 7 1.4430 1.100 2.512564 1.391210 -0.452926 8 H 8 1.4430 1.100 3.729483 -0.742140 -0.054266 9 H 9 1.4430 1.100 2.435245 -2.790157 0.421791 10 H 10 1.4430 1.100 -0.031631 -2.821838 0.379310 11 C 11 1.9255 1.100 -1.710023 -0.828758 -0.144822 12 O 12 1.7500 1.100 -2.345461 -1.645597 0.468123 13 O 13 1.7500 1.100 -2.206390 0.101914 -0.959296 14 H 14 1.4430 1.100 -3.177053 0.037578 -0.977073 15 H 15 1.4430 1.100 0.304482 0.680414 -1.499297 16 N 16 1.8300 1.100 -0.017875 1.757192 0.280032 17 O 17 1.7500 1.100 0.408589 2.807702 -0.142814 18 O 18 1.7500 1.100 -0.789828 1.592276 1.199426 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000050 0.000067 -0.000402 Ang= 0.05 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= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 879 756. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1282 826. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871625044 A.U. after 9 cycles NFock= 9 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 -0.000070145 0.000040646 0.000003890 2 6 0.000007548 -0.000000380 -0.000010590 3 6 0.000008275 -0.000036312 -0.000010117 4 6 -0.000005563 -0.000020626 -0.000006353 5 6 -0.000008477 -0.000006187 -0.000010885 6 6 0.000018722 0.000012216 -0.000012301 7 1 -0.000010286 0.000032429 -0.000002157 8 1 -0.000006485 -0.000006131 -0.000015773 9 1 0.000004943 -0.000045749 -0.000015340 10 1 0.000010377 -0.000053232 -0.000008829 11 6 0.000022086 -0.000016049 0.000041427 12 8 0.000007985 -0.000028882 -0.000003802 13 8 -0.000021512 0.000004411 -0.000026438 14 1 0.000000039 0.000004060 0.000004752 15 1 0.000004701 0.000017349 -0.000022727 16 7 0.000038787 0.000003858 0.000067880 17 8 -0.000008429 0.000055197 -0.000018185 18 8 0.000007432 0.000043384 0.000045550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070145 RMS 0.000025642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038815 RMS 0.000007895 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -9.16D-07 DEPred=-1.31D-07 R= 6.99D+00 Trust test= 6.99D+00 RLast= 5.88D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 1 1 0 1 1 -1 1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00495 0.00915 0.01712 0.01852 Eigenvalues --- 0.01913 0.02076 0.02146 0.02308 0.02347 Eigenvalues --- 0.02569 0.03406 0.06277 0.06924 0.07058 Eigenvalues --- 0.08243 0.15613 0.15911 0.16003 0.16030 Eigenvalues --- 0.16207 0.18692 0.19751 0.21142 0.22071 Eigenvalues --- 0.22579 0.23171 0.24539 0.25585 0.28173 Eigenvalues --- 0.32328 0.32963 0.33085 0.34883 0.35543 Eigenvalues --- 0.35694 0.35905 0.35931 0.36939 0.41474 Eigenvalues --- 0.44239 0.50313 0.52830 0.53534 0.58952 Eigenvalues --- 0.98245 1.00194 1.01814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.03069796D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.47476 -0.68603 0.20984 -0.01505 0.01648 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034913 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80120 -0.00000 -0.00004 0.00002 -0.00002 2.80118 R2 2.78605 0.00002 0.00003 0.00005 0.00008 2.78613 R3 2.09170 0.00000 0.00000 0.00001 0.00001 2.09172 R4 2.94485 -0.00003 -0.00016 -0.00010 -0.00026 2.94459 R5 2.56509 0.00000 0.00001 -0.00000 0.00001 2.56509 R6 2.84013 0.00001 0.00002 -0.00000 0.00001 2.84014 R7 2.67643 -0.00001 -0.00001 -0.00000 -0.00002 2.67642 R8 2.04353 -0.00000 0.00000 0.00000 0.00000 2.04353 R9 2.64856 0.00000 0.00000 -0.00001 -0.00000 2.64855 R10 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R11 2.57656 -0.00001 -0.00001 -0.00001 -0.00001 2.57655 R12 2.04227 -0.00000 -0.00000 0.00000 -0.00000 2.04227 R13 2.04634 0.00000 0.00000 -0.00000 0.00000 2.04634 R14 2.27295 -0.00001 -0.00002 0.00000 -0.00002 2.27293 R15 2.51830 0.00002 0.00008 -0.00001 0.00007 2.51837 R16 1.83862 0.00000 -0.00000 0.00001 0.00000 1.83862 R17 2.28668 0.00004 0.00005 0.00002 0.00007 2.28675 R18 2.28992 0.00002 -0.00001 0.00002 0.00002 2.28994 A1 2.04579 0.00000 -0.00001 -0.00001 -0.00002 2.04577 A2 1.85656 0.00000 0.00015 -0.00007 0.00008 1.85664 A3 1.99755 0.00000 -0.00000 0.00005 0.00005 1.99759 A4 1.84130 -0.00001 -0.00016 -0.00011 -0.00027 1.84103 A5 1.90036 -0.00001 -0.00003 -0.00001 -0.00004 1.90032 A6 1.79760 0.00001 0.00005 0.00017 0.00022 1.79782 A7 2.08490 -0.00000 0.00001 0.00000 0.00001 2.08492 A8 2.11351 0.00000 0.00005 -0.00003 0.00002 2.11353 A9 2.08094 -0.00000 -0.00007 0.00003 -0.00004 2.08090 A10 2.09862 0.00000 0.00001 0.00001 0.00001 2.09864 A11 2.09334 0.00000 -0.00006 0.00003 -0.00003 2.09331 A12 2.09122 -0.00000 0.00005 -0.00004 0.00001 2.09123 A13 2.14351 0.00000 -0.00001 0.00001 -0.00000 2.14351 A14 2.06414 -0.00000 0.00000 0.00000 0.00001 2.06415 A15 2.07540 -0.00000 0.00001 -0.00001 -0.00000 2.07540 A16 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A17 2.09777 0.00000 0.00003 0.00000 0.00003 2.09780 A18 2.10678 -0.00000 -0.00003 -0.00000 -0.00003 2.10675 A19 2.10792 -0.00000 0.00001 0.00001 0.00002 2.10793 A20 2.04716 -0.00000 0.00002 -0.00003 -0.00001 2.04715 A21 2.12796 0.00000 -0.00003 0.00002 -0.00001 2.12796 A22 2.13723 0.00001 0.00004 0.00001 0.00005 2.13728 A23 1.94523 -0.00000 -0.00001 -0.00002 -0.00003 1.94520 A24 2.20057 -0.00000 -0.00003 0.00002 -0.00001 2.20055 A25 1.91408 -0.00001 -0.00005 -0.00002 -0.00007 1.91401 A26 2.01663 -0.00000 -0.00004 0.00006 0.00002 2.01665 A27 2.04228 0.00000 -0.00003 0.00006 0.00003 2.04231 A28 2.22408 -0.00000 0.00006 -0.00011 -0.00005 2.22402 D1 -0.11426 0.00000 0.00009 0.00004 0.00013 -0.11413 D2 3.12202 0.00000 0.00013 0.00005 0.00018 3.12221 D3 1.93936 -0.00001 -0.00001 -0.00015 -0.00017 1.93919 D4 -1.10755 -0.00001 0.00003 -0.00015 -0.00011 -1.10767 D5 -2.37126 0.00001 0.00014 0.00003 0.00017 -2.37109 D6 0.86502 0.00001 0.00018 0.00004 0.00022 0.86524 D7 0.14747 -0.00000 -0.00013 -0.00007 -0.00021 0.14727 D8 -3.01186 -0.00000 -0.00023 0.00001 -0.00022 -3.01208 D9 -1.91437 0.00000 -0.00020 0.00010 -0.00010 -1.91447 D10 1.20949 0.00000 -0.00030 0.00019 -0.00012 1.20937 D11 2.44954 -0.00000 -0.00017 -0.00003 -0.00021 2.44933 D12 -0.70979 -0.00000 -0.00027 0.00005 -0.00022 -0.71001 D13 -2.93966 -0.00001 0.00067 -0.00005 0.00062 -2.93904 D14 0.22201 0.00000 0.00072 0.00004 0.00076 0.22278 D15 1.01608 -0.00000 0.00071 -0.00005 0.00066 1.01673 D16 -2.10544 0.00000 0.00076 0.00003 0.00080 -2.10464 D17 -0.93240 0.00000 0.00088 -0.00001 0.00087 -0.93153 D18 2.22927 0.00001 0.00093 0.00008 0.00101 2.23028 D19 0.04845 0.00000 0.00004 0.00009 0.00013 0.04858 D20 -3.08748 0.00000 -0.00001 0.00008 0.00007 -3.08741 D21 3.09714 0.00000 -0.00000 0.00008 0.00008 3.09722 D22 -0.03879 -0.00000 -0.00005 0.00007 0.00002 -0.03877 D23 -2.76055 0.00000 -0.00038 -0.00019 -0.00057 -2.76112 D24 0.39903 -0.00000 -0.00066 -0.00007 -0.00073 0.39830 D25 0.47552 0.00000 -0.00034 -0.00018 -0.00052 0.47499 D26 -2.64809 -0.00000 -0.00062 -0.00006 -0.00068 -2.64876 D27 -0.00863 -0.00000 -0.00012 -0.00021 -0.00033 -0.00896 D28 3.11548 -0.00000 -0.00024 0.00014 -0.00010 3.11538 D29 3.12731 -0.00000 -0.00008 -0.00020 -0.00027 3.12703 D30 -0.03177 -0.00000 -0.00019 0.00015 -0.00004 -0.03181 D31 0.04016 0.00000 0.00008 0.00018 0.00025 0.04041 D32 3.12145 0.00000 0.00013 0.00015 0.00028 3.12173 D33 -3.08385 -0.00000 0.00019 -0.00017 0.00002 -3.08383 D34 -0.00255 0.00000 0.00025 -0.00020 0.00004 -0.00251 D35 -0.11101 0.00000 0.00005 -0.00003 0.00002 -0.11099 D36 3.04916 0.00000 0.00016 -0.00012 0.00004 3.04919 D37 3.09120 0.00000 -0.00000 -0.00000 -0.00001 3.09120 D38 -0.03182 0.00000 0.00010 -0.00009 0.00001 -0.03181 D39 3.14090 0.00000 -0.00022 -0.00000 -0.00023 3.14067 D40 0.01809 -0.00001 -0.00051 0.00012 -0.00039 0.01770 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.791514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4743 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1069 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5583 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5029 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4016 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0836 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3635 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2028 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3326 -DE/DX = 0.0 ! ! R16 R(13,14) 0.973 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2101 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2153 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.373 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.451 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.4987 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.8828 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.9949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4562 -DE/DX = 0.0 ! ! A8 A(1,2,11) 121.0955 -DE/DX = 0.0 ! ! A9 A(3,2,11) 119.2288 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2421 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.9393 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.8178 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8144 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.2666 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9117 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0055 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.1933 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7096 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7747 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2938 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9234 -DE/DX = 0.0 ! ! A22 A(2,11,12) 122.4544 -DE/DX = 0.0 ! ! A23 A(2,11,13) 111.4534 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.0831 -DE/DX = 0.0 ! ! A25 A(11,13,14) 109.6688 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.5444 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.0138 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.4301 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.5464 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.8787 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 111.1169 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -63.458 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -135.8633 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 49.5618 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.4496 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.5667 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -109.6853 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 69.2984 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 140.3483 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -40.668 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -168.43 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 12.7204 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 58.217 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.6326 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -53.4229 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 127.7276 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 2.7759 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.8995 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4528 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -2.2227 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) -158.168 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) 22.8628 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) 27.2451 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) -151.7242 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.4944 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.5039 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 179.1814 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -1.8202 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 2.3007 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.846 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.6914 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.1461 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.3602 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 174.7039 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 177.1129 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -1.823 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) 179.9603 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) 1.0365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004932 0.035439 -0.038966 2 6 0 -0.027907 -0.004662 1.442644 3 6 0 1.143319 -0.045233 2.127538 4 6 0 2.377227 0.010009 1.434469 5 6 0 2.460824 0.097030 0.038118 6 6 0 1.310473 0.178261 -0.689286 7 1 0 1.320419 0.331741 -1.761182 8 1 0 3.425259 0.155505 -0.446041 9 1 0 3.292516 0.000178 2.014509 10 1 0 1.135421 -0.125297 3.205930 11 6 0 -1.323037 -0.122866 2.195951 12 8 0 -1.435303 0.217523 3.344098 13 8 0 -2.279742 -0.659640 1.439322 14 1 0 -3.104486 -0.724528 1.951406 15 1 0 -0.401050 -0.938969 -0.383651 16 7 0 -0.994321 1.059606 -0.671925 17 8 0 -1.153988 0.960530 -1.867304 18 8 0 -1.497030 1.872083 0.073434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482330 0.000000 3 C 2.453309 1.357386 0.000000 4 C 2.801131 2.405192 1.416307 0.000000 5 C 2.467729 2.859514 2.474215 1.401556 0.000000 6 C 1.474315 2.523855 2.830616 2.382563 1.363459 7 H 2.193258 3.492227 3.910961 3.381204 2.143150 8 H 3.456347 3.939180 3.445411 2.157745 1.080724 9 H 3.884734 3.369312 2.152646 1.083650 2.146442 10 H 3.443195 2.115908 1.081389 2.167594 3.441099 11 C 2.599484 1.502932 2.468525 3.780140 4.361445 12 O 3.677531 2.376059 2.863276 4.269089 5.111148 13 O 2.800577 2.345158 3.545205 4.704871 5.000889 14 H 3.761165 3.200372 4.305381 5.554812 5.942079 15 H 1.106882 2.085071 3.080570 3.453251 3.072704 16 N 1.558347 2.556955 3.691499 4.111676 3.656329 17 O 2.349244 3.627039 4.716773 4.926934 4.176497 18 O 2.369019 2.748677 3.855760 4.508836 4.337818 6 7 8 9 10 6 C 0.000000 7 H 1.082874 0.000000 8 H 2.128850 2.488173 0.000000 9 H 3.357188 4.272580 2.469019 0.000000 10 H 3.910946 4.991524 4.319618 2.467445 0.000000 11 C 3.917990 4.780526 5.440949 4.620756 2.657834 12 O 4.879448 5.802666 6.163933 4.916026 2.597160 13 O 4.257076 4.918051 6.063505 5.640590 3.881980 14 H 5.223040 5.871865 7.011403 6.438230 4.462031 15 H 2.066623 2.544750 3.980252 4.502843 3.988471 16 N 2.467620 2.659754 4.516759 5.168779 4.580126 17 O 2.841345 2.555255 4.861847 5.980146 5.670813 18 O 3.366429 3.698174 5.238837 5.496503 4.553225 11 12 13 14 15 11 C 0.000000 12 O 1.202792 0.000000 13 O 1.332628 2.260677 0.000000 14 H 1.896143 2.369223 0.972956 0.000000 15 H 2.858397 4.037730 2.632630 3.578693 0.000000 16 N 3.119456 4.126985 3.010893 3.810222 2.104608 17 O 4.208606 5.271613 3.850461 4.607213 2.525122 18 O 2.918077 3.665872 2.981260 3.585119 3.051575 16 17 18 16 N 0.000000 17 O 1.210059 0.000000 18 O 1.211773 2.171422 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 0.518157 0.478913 -0.432091 2 6 0 -0.209481 -0.765867 -0.088045 3 6 0 0.491793 -1.897496 0.176772 4 6 0 1.907899 -1.874296 0.182205 5 6 0 2.649602 -0.716217 -0.088148 6 6 0 1.988179 0.452759 -0.322750 7 1 0 2.512564 1.391210 -0.452926 8 1 0 3.729483 -0.742140 -0.054266 9 1 0 2.435245 -2.790157 0.421791 10 1 0 -0.031631 -2.821838 0.379310 11 6 0 -1.710023 -0.828758 -0.144822 12 8 0 -2.345461 -1.645597 0.468123 13 8 0 -2.206390 0.101914 -0.959296 14 1 0 -3.177053 0.037578 -0.977073 15 1 0 0.304482 0.680414 -1.499297 16 7 0 -0.017875 1.757192 0.280032 17 8 0 0.408589 2.807702 -0.142814 18 8 0 -0.789828 1.592276 1.199426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632188 1.0445629 0.6191780 ********************************************************************** 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 -- -19.21931 -19.21849 -19.21564 -19.16394 -14.61199 Alpha occ. eigenvalues -- -10.36195 -10.31391 -10.29500 -10.29469 -10.29223 Alpha occ. eigenvalues -- -10.25982 -10.25474 -1.29716 -1.16049 -1.12862 Alpha occ. eigenvalues -- -1.07475 -0.96119 -0.87179 -0.85625 -0.76499 Alpha occ. eigenvalues -- -0.72633 -0.67884 -0.66119 -0.61848 -0.60655 Alpha occ. eigenvalues -- -0.58933 -0.57584 -0.55218 -0.54651 -0.53149 Alpha occ. eigenvalues -- -0.52501 -0.50371 -0.49312 -0.45942 -0.44738 Alpha occ. eigenvalues -- -0.43144 -0.41555 -0.37896 -0.37029 -0.36502 Alpha occ. eigenvalues -- -0.36189 -0.34654 -0.33423 Alpha virt. eigenvalues -- -0.20318 -0.12383 -0.09964 -0.01851 -0.01293 Alpha virt. eigenvalues -- -0.00144 0.00738 0.01787 0.03023 0.03484 Alpha virt. eigenvalues -- 0.04179 0.04357 0.06116 0.06711 0.06960 Alpha virt. eigenvalues -- 0.07476 0.08034 0.09080 0.10782 0.11067 Alpha virt. eigenvalues -- 0.11645 0.11929 0.12349 0.13044 0.13597 Alpha virt. eigenvalues -- 0.13881 0.14930 0.15304 0.15396 0.16403 Alpha virt. eigenvalues -- 0.16707 0.17030 0.17708 0.17926 0.18706 Alpha virt. eigenvalues -- 0.18892 0.19406 0.20337 0.20643 0.21020 Alpha virt. eigenvalues -- 0.21408 0.22630 0.22788 0.23768 0.24173 Alpha virt. eigenvalues -- 0.24520 0.25143 0.25319 0.26137 0.26386 Alpha virt. eigenvalues -- 0.27789 0.28434 0.28846 0.29469 0.30065 Alpha virt. eigenvalues -- 0.30445 0.31027 0.31657 0.32661 0.33073 Alpha virt. eigenvalues -- 0.34386 0.34972 0.35536 0.37374 0.38506 Alpha virt. eigenvalues -- 0.39773 0.40786 0.41783 0.42613 0.42741 Alpha virt. eigenvalues -- 0.44440 0.46657 0.47043 0.47748 0.48500 Alpha virt. eigenvalues -- 0.49411 0.50464 0.50961 0.52198 0.54393 Alpha virt. eigenvalues -- 0.55118 0.56334 0.56886 0.57799 0.59067 Alpha virt. eigenvalues -- 0.59793 0.60978 0.61732 0.62270 0.62930 Alpha virt. eigenvalues -- 0.63983 0.65671 0.66456 0.67617 0.67844 Alpha virt. eigenvalues -- 0.68818 0.69671 0.70947 0.73477 0.74515 Alpha virt. eigenvalues -- 0.74881 0.76853 0.78251 0.78520 0.80248 Alpha virt. eigenvalues -- 0.82051 0.82442 0.84067 0.85245 0.86823 Alpha virt. eigenvalues -- 0.88685 0.90731 0.93401 0.95885 0.98117 Alpha virt. eigenvalues -- 0.99510 1.00623 1.01972 1.03088 1.03633 Alpha virt. eigenvalues -- 1.04953 1.07002 1.07245 1.08072 1.09923 Alpha virt. eigenvalues -- 1.10573 1.11248 1.12490 1.14379 1.14973 Alpha virt. eigenvalues -- 1.15738 1.16433 1.17558 1.17767 1.18464 Alpha virt. eigenvalues -- 1.22673 1.23048 1.24468 1.25982 1.26377 Alpha virt. eigenvalues -- 1.27845 1.29366 1.29959 1.32070 1.33944 Alpha virt. eigenvalues -- 1.35469 1.36579 1.40669 1.41290 1.41552 Alpha virt. eigenvalues -- 1.45001 1.45404 1.46717 1.49018 1.50396 Alpha virt. eigenvalues -- 1.50981 1.53639 1.54190 1.58023 1.59542 Alpha virt. eigenvalues -- 1.60496 1.61641 1.64946 1.65635 1.67216 Alpha virt. eigenvalues -- 1.68585 1.70838 1.72889 1.77197 1.78447 Alpha virt. eigenvalues -- 1.79765 1.81408 1.85500 1.89252 1.89760 Alpha virt. eigenvalues -- 1.91651 1.93797 2.01066 2.01358 2.04550 Alpha virt. eigenvalues -- 2.07241 2.10077 2.12204 2.16125 2.18530 Alpha virt. eigenvalues -- 2.20271 2.24349 2.27754 2.31364 2.33518 Alpha virt. eigenvalues -- 2.38241 2.40471 2.47983 2.50341 2.52425 Alpha virt. eigenvalues -- 2.55149 2.57026 2.58650 2.60481 2.61358 Alpha virt. eigenvalues -- 2.62110 2.66355 2.68326 2.69898 2.71555 Alpha virt. eigenvalues -- 2.73332 2.76887 2.78904 2.81360 2.84965 Alpha virt. eigenvalues -- 2.88952 2.91246 2.93685 2.99454 2.99692 Alpha virt. eigenvalues -- 3.03900 3.05753 3.11141 3.12998 3.13737 Alpha virt. eigenvalues -- 3.15098 3.19300 3.21628 3.23831 3.25205 Alpha virt. eigenvalues -- 3.25944 3.30248 3.33641 3.36197 3.37408 Alpha virt. eigenvalues -- 3.39581 3.42778 3.44711 3.46037 3.47956 Alpha virt. eigenvalues -- 3.48763 3.50982 3.51395 3.52297 3.55876 Alpha virt. eigenvalues -- 3.58658 3.59348 3.60010 3.62470 3.64759 Alpha virt. eigenvalues -- 3.66388 3.68669 3.73380 3.76274 3.76632 Alpha virt. eigenvalues -- 3.77448 3.78369 3.84852 3.86915 3.89078 Alpha virt. eigenvalues -- 3.92364 3.94032 3.99009 4.02703 4.06459 Alpha virt. eigenvalues -- 4.26214 4.35647 4.45560 4.46702 4.54849 Alpha virt. eigenvalues -- 4.64985 4.73025 4.79464 4.82191 4.92179 Alpha virt. eigenvalues -- 4.94079 4.96972 5.01723 5.02455 5.04144 Alpha virt. eigenvalues -- 5.09090 5.10864 5.20780 5.29557 5.40989 Alpha virt. eigenvalues -- 5.51960 5.81651 5.91731 6.09140 6.29444 Alpha virt. eigenvalues -- 6.70195 6.71758 6.74138 6.76344 6.76608 Alpha virt. eigenvalues -- 6.82021 6.83003 6.89860 6.92457 6.93409 Alpha virt. eigenvalues -- 6.98259 6.99695 7.06193 7.11974 7.14176 Alpha virt. eigenvalues -- 7.18523 7.22536 7.23102 7.28231 7.33233 Alpha virt. eigenvalues -- 23.60149 23.82365 23.86521 23.94518 23.97911 Alpha virt. eigenvalues -- 24.09646 24.20479 35.49125 49.88505 49.90460 Alpha virt. eigenvalues -- 49.97073 49.99452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.142791 -2.663406 0.028258 -0.797303 0.679995 -3.200940 2 C -2.663406 10.010798 -3.053977 0.359503 -1.355063 1.677349 3 C 0.028258 -3.053977 11.596802 -1.071906 1.046010 -1.926036 4 C -0.797303 0.359503 -1.071906 6.127261 0.055600 0.701289 5 C 0.679995 -1.355063 1.046010 0.055600 6.628221 -1.211738 6 C -3.200940 1.677349 -1.926036 0.701289 -1.211738 9.100762 7 H -0.010069 -0.005694 -0.005127 0.012658 -0.028818 0.397191 8 H -0.001479 0.010208 0.000738 -0.046032 0.428531 -0.037455 9 H 0.005383 -0.000991 -0.027134 0.403582 -0.037787 0.006400 10 H 0.000902 -0.078743 0.451939 -0.040047 0.019835 -0.004746 11 C -0.614033 -0.092973 -0.407306 0.095353 -0.114748 0.314891 12 O 0.034326 0.008008 -0.035217 0.054723 -0.000395 -0.000822 13 O 0.033652 0.058315 -0.023130 -0.010104 -0.001019 0.038843 14 H -0.004693 -0.037028 0.012115 0.002306 -0.000221 -0.005014 15 H 0.537792 -0.106185 0.042163 -0.013143 0.016971 -0.109087 16 N -0.430467 0.293073 -0.000310 0.037755 -0.061320 0.053647 17 O -0.131624 0.045835 -0.031929 0.003748 0.109916 -0.003981 18 O 0.018067 0.018388 -0.029366 0.004831 -0.009950 -0.009012 7 8 9 10 11 12 1 C -0.010069 -0.001479 0.005383 0.000902 -0.614033 0.034326 2 C -0.005694 0.010208 -0.000991 -0.078743 -0.092973 0.008008 3 C -0.005127 0.000738 -0.027134 0.451939 -0.407306 -0.035217 4 C 0.012658 -0.046032 0.403582 -0.040047 0.095353 0.054723 5 C -0.028818 0.428531 -0.037787 0.019835 -0.114748 -0.000395 6 C 0.397191 -0.037455 0.006400 -0.004746 0.314891 -0.000822 7 H 0.445791 -0.003922 -0.000151 0.000044 -0.001448 0.000017 8 H -0.003922 0.482742 -0.003896 -0.000140 0.001231 -0.000001 9 H -0.000151 -0.003896 0.466583 -0.003680 0.000491 0.000046 10 H 0.000044 -0.000140 -0.003680 0.472773 -0.002792 0.007049 11 C -0.001448 0.001231 0.000491 -0.002792 5.672993 0.279574 12 O 0.000017 -0.000001 0.000046 0.007049 0.279574 8.164528 13 O 0.000034 -0.000003 0.000025 0.000742 0.213270 -0.073871 14 H -0.000000 0.000000 -0.000000 -0.000066 0.025133 0.012832 15 H -0.001026 -0.000141 0.000012 -0.000181 -0.030416 0.000010 16 N -0.007671 -0.000276 0.000000 0.000473 0.033127 -0.000022 17 O 0.007835 0.000083 -0.000014 0.000029 -0.005392 0.000062 18 O -0.000463 0.000055 -0.000016 0.000051 0.056442 -0.004170 13 14 15 16 17 18 1 C 0.033652 -0.004693 0.537792 -0.430467 -0.131624 0.018067 2 C 0.058315 -0.037028 -0.106185 0.293073 0.045835 0.018388 3 C -0.023130 0.012115 0.042163 -0.000310 -0.031929 -0.029366 4 C -0.010104 0.002306 -0.013143 0.037755 0.003748 0.004831 5 C -0.001019 -0.000221 0.016971 -0.061320 0.109916 -0.009950 6 C 0.038843 -0.005014 -0.109087 0.053647 -0.003981 -0.009012 7 H 0.000034 -0.000000 -0.001026 -0.007671 0.007835 -0.000463 8 H -0.000003 0.000000 -0.000141 -0.000276 0.000083 0.000055 9 H 0.000025 -0.000000 0.000012 0.000000 -0.000014 -0.000016 10 H 0.000742 -0.000066 -0.000181 0.000473 0.000029 0.000051 11 C 0.213270 0.025133 -0.030416 0.033127 -0.005392 0.056442 12 O -0.073871 0.012832 0.000010 -0.000022 0.000062 -0.004170 13 O 7.939380 0.261316 0.000283 -0.046187 0.002860 0.012092 14 H 0.261316 0.369374 -0.000270 0.000130 0.000040 -0.001958 15 H 0.000283 -0.000270 0.391178 -0.006529 -0.016032 0.002802 16 N -0.046187 0.000130 -0.006529 5.925474 0.443782 0.403744 17 O 0.002860 0.000040 -0.016032 0.443782 7.773929 -0.048641 18 O 0.012092 -0.001958 0.002802 0.403744 -0.048641 7.810903 Mulliken charges: 1 1 C -0.627151 2 C 0.912583 3 C -0.566587 4 C 0.119926 5 C -0.164019 6 C 0.218458 7 H 0.200821 8 H 0.169757 9 H 0.191149 10 H 0.176558 11 C 0.576603 12 O -0.446676 13 O -0.406499 14 H 0.366005 15 H 0.291800 16 N 0.361576 17 O -0.150505 18 O -0.223798 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335351 2 C 0.912583 3 C -0.390029 4 C 0.311075 5 C 0.005738 6 C 0.419279 11 C 0.576603 12 O -0.446676 13 O -0.040495 16 N 0.361576 17 O -0.150505 18 O -0.223798 Electronic spatial extent (au): = 1773.9922 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7155 Y= -4.7002 Z= -3.4507 Tot= 9.6710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0182 YY= -60.3380 ZZ= -64.8130 XY= -10.5655 XZ= 6.2368 YZ= -2.1131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0382 YY= -6.2816 ZZ= -10.7566 XY= -10.5655 XZ= 6.2368 YZ= -2.1131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4928 YYY= -40.9021 ZZZ= -5.3434 XYY= 29.7553 XXY= 0.5083 XXZ= -19.4712 XZZ= -4.0067 YZZ= 3.9550 YYZ= -0.3698 XYZ= -6.5668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.4489 YYYY= -907.7320 ZZZZ= -169.3802 XXXY= -81.5403 XXXZ= 66.2687 YYYX= -65.5590 YYYZ= -13.3261 ZZZX= 7.5173 ZZZY= -3.8316 XXYY= -304.5241 XXZZ= -203.4483 YYZZ= -187.5821 XXYZ= -0.6687 YYXZ= 21.1420 ZZXY= 3.9194 N-N= 6.993941439043D+02 E-N=-2.848165843109D+03 KE= 6.235532840250D+02 B after Tr= -0.003528 -0.032108 -0.002688 Rot= 0.999959 -0.007448 -0.000274 -0.005190 Ang= -1.04 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 H,3,B9,4,A8,5,D7,0 C,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 O,11,B12,2,A11,1,D10,0 H,13,B13,11,A12,2,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=1.48232997 B2=1.3573859 B3=1.4163067 B4=1.40155629 B5=1.4743151 B6=1.08287409 B7=1.08072363 B8=1.08364964 B9=1.08138899 B10=1.50293225 B11=1.20279186 B12=1.33262833 B13=0.97295552 B14=1.10688242 B15=1.55834749 B16=1.21005885 B17=1.2117731 A1=119.45621231 A2=120.24212159 A3=122.81435509 A4=117.2152722 A5=117.29377939 A6=120.70963588 A7=118.91168834 A8=119.8177965 A9=121.09547024 A10=122.45443643 A11=111.45341863 A12=109.66881102 A13=106.37301254 A14=114.45095038 A15=115.54435273 A16=117.01383968 D1=2.77592715 D2=-0.4944149 D3=-6.54644767 D4=-172.56670385 D5=177.11286106 D6=-176.69143643 D7=179.18144368 D8=178.87873501 D9=-158.16799163 D10=22.86276777 D11=179.96027801 D12=111.11686302 D13=-135.86334511 D14=-168.43000518 D15=12.7204075 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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) ortho arenium nitration of benzoic acid 1 (H2O)\\1,1\C,- 0.0049317161,0.0354385256,-0.0389656814\C,-0.027907114,-0.0046616934,1 .4426436616\C,1.1433186783,-0.0452334466,2.127538224\C,2.3772265365,0. 0100088618,1.4344694329\C,2.4608241654,0.0970304917,0.0381175074\C,1.3 104732721,0.1782613068,-0.6892859007\H,1.3204190902,0.3317405606,-1.76 11821177\H,3.4252589502,0.1555054993,-0.4460413274\H,3.2925156817,0.00 01783809,2.014508813\H,1.1354213589,-0.1252966699,3.2059303895\C,-1.32 30368228,-0.1228656434,2.1959511762\O,-1.4353031718,0.2175225194,3.344 0976906\O,-2.2797417785,-0.6596401311,1.4393224399\H,-3.1044855536,-0. 724527648,1.9514061834\H,-0.4010500738,-0.9389693626,-0.3836513319\N,- 0.9943209596,1.0596059749,-0.6719245001\O,-1.1539881176,0.9605299448,- 1.8673042545\O,-1.497029752,1.8720826617,0.073434164\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-625.871625\RMSD=6.983e-09\RMSF=2.564e-05\Dipole =3.3817122,-1.7263039,-0.2467231\Quadrupole=16.1294801,-8.4219504,-7.7 075297,2.8884433,-2.147368,-0.7664211\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 3 hours 11 minutes 14.8 seconds. Elapsed time: 0 days 0 hours 12 minutes 7.7 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:17:20 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-1704971/262264/Gau-245452.chk" ----------------------------------------------------------- C7H6O4N(+1) ortho arenium nitration of benzoic acid 1 (H2O) ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0049317161,0.0354385256,-0.0389656814 C,0,-0.027907114,-0.0046616934,1.4426436616 C,0,1.1433186783,-0.0452334466,2.127538224 C,0,2.3772265365,0.0100088618,1.4344694329 C,0,2.4608241654,0.0970304917,0.0381175074 C,0,1.3104732721,0.1782613068,-0.6892859007 H,0,1.3204190902,0.3317405606,-1.7611821177 H,0,3.4252589502,0.1555054993,-0.4460413274 H,0,3.2925156817,0.0001783809,2.014508813 H,0,1.1354213589,-0.1252966699,3.2059303895 C,0,-1.3230368228,-0.1228656434,2.1959511762 O,0,-1.4353031718,0.2175225194,3.3440976906 O,0,-2.2797417785,-0.6596401311,1.4393224399 H,0,-3.1044855536,-0.724527648,1.9514061834 H,0,-0.4010500738,-0.9389693626,-0.3836513319 N,0,-0.9943209596,1.0596059749,-0.6719245001 O,0,-1.1539881176,0.9605299448,-1.8673042545 O,0,-1.497029752,1.8720826617,0.073434164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4743 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1069 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5583 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3574 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5029 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4163 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4016 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3635 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.2028 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3326 calculate D2E/DX2 analytically ! ! R16 R(13,14) 0.973 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2101 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2118 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.373 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.451 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 105.4987 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.8828 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 102.9949 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4562 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 121.0955 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 119.2288 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2421 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.9393 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.8178 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.8144 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.2666 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9117 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0055 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.1933 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.7096 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7747 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.2938 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.9234 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 122.4544 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 111.4534 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 126.0831 calculate D2E/DX2 analytically ! ! A25 A(11,13,14) 109.6688 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 115.5444 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 117.0138 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 127.4301 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.5464 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 178.8787 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 111.1169 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,11) -63.458 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -135.8633 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 49.5618 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 8.4496 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -172.5667 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -109.6853 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 69.2984 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 140.3483 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -40.668 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) -168.43 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) 12.7204 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 58.217 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -120.6326 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -53.4229 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 127.7276 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 2.7759 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -176.8995 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.4528 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -2.2227 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,12) -158.168 calculate D2E/DX2 analytically ! ! D24 D(1,2,11,13) 22.8628 calculate D2E/DX2 analytically ! ! D25 D(3,2,11,12) 27.2451 calculate D2E/DX2 analytically ! ! D26 D(3,2,11,13) -151.7242 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.4944 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) 178.5039 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) 179.1814 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,9) -1.8202 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 2.3007 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) 178.846 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -176.6914 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) -0.1461 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -6.3602 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 174.7039 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 177.1129 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -1.823 calculate D2E/DX2 analytically ! ! D39 D(2,11,13,14) 179.9603 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,14) 1.0365 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 -0.004932 0.035439 -0.038966 2 6 0 -0.027907 -0.004662 1.442644 3 6 0 1.143319 -0.045233 2.127538 4 6 0 2.377227 0.010009 1.434469 5 6 0 2.460824 0.097030 0.038118 6 6 0 1.310473 0.178261 -0.689286 7 1 0 1.320419 0.331741 -1.761182 8 1 0 3.425259 0.155505 -0.446041 9 1 0 3.292516 0.000178 2.014509 10 1 0 1.135421 -0.125297 3.205930 11 6 0 -1.323037 -0.122866 2.195951 12 8 0 -1.435303 0.217523 3.344098 13 8 0 -2.279742 -0.659640 1.439322 14 1 0 -3.104486 -0.724528 1.951406 15 1 0 -0.401050 -0.938969 -0.383651 16 7 0 -0.994321 1.059606 -0.671925 17 8 0 -1.153988 0.960530 -1.867304 18 8 0 -1.497030 1.872083 0.073434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482330 0.000000 3 C 2.453309 1.357386 0.000000 4 C 2.801131 2.405192 1.416307 0.000000 5 C 2.467729 2.859514 2.474215 1.401556 0.000000 6 C 1.474315 2.523855 2.830616 2.382563 1.363459 7 H 2.193258 3.492227 3.910961 3.381204 2.143150 8 H 3.456347 3.939180 3.445411 2.157745 1.080724 9 H 3.884734 3.369312 2.152646 1.083650 2.146442 10 H 3.443195 2.115908 1.081389 2.167594 3.441099 11 C 2.599484 1.502932 2.468525 3.780140 4.361445 12 O 3.677531 2.376059 2.863276 4.269089 5.111148 13 O 2.800577 2.345158 3.545205 4.704871 5.000889 14 H 3.761165 3.200372 4.305381 5.554812 5.942079 15 H 1.106882 2.085071 3.080570 3.453251 3.072704 16 N 1.558347 2.556955 3.691499 4.111676 3.656329 17 O 2.349244 3.627039 4.716773 4.926934 4.176497 18 O 2.369019 2.748677 3.855760 4.508836 4.337818 6 7 8 9 10 6 C 0.000000 7 H 1.082874 0.000000 8 H 2.128850 2.488173 0.000000 9 H 3.357188 4.272580 2.469019 0.000000 10 H 3.910946 4.991524 4.319618 2.467445 0.000000 11 C 3.917990 4.780526 5.440949 4.620756 2.657834 12 O 4.879448 5.802666 6.163933 4.916026 2.597160 13 O 4.257076 4.918051 6.063505 5.640590 3.881980 14 H 5.223040 5.871865 7.011403 6.438230 4.462031 15 H 2.066623 2.544750 3.980252 4.502843 3.988471 16 N 2.467620 2.659754 4.516759 5.168779 4.580126 17 O 2.841345 2.555255 4.861847 5.980146 5.670813 18 O 3.366429 3.698174 5.238837 5.496503 4.553225 11 12 13 14 15 11 C 0.000000 12 O 1.202792 0.000000 13 O 1.332628 2.260677 0.000000 14 H 1.896143 2.369223 0.972956 0.000000 15 H 2.858397 4.037730 2.632630 3.578693 0.000000 16 N 3.119456 4.126985 3.010893 3.810222 2.104608 17 O 4.208606 5.271613 3.850461 4.607213 2.525122 18 O 2.918077 3.665872 2.981260 3.585119 3.051575 16 17 18 16 N 0.000000 17 O 1.210059 0.000000 18 O 1.211773 2.171422 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 0.518157 0.478913 -0.432091 2 6 0 -0.209481 -0.765867 -0.088045 3 6 0 0.491793 -1.897496 0.176772 4 6 0 1.907899 -1.874296 0.182205 5 6 0 2.649602 -0.716217 -0.088148 6 6 0 1.988179 0.452759 -0.322750 7 1 0 2.512564 1.391210 -0.452926 8 1 0 3.729483 -0.742140 -0.054266 9 1 0 2.435245 -2.790157 0.421791 10 1 0 -0.031631 -2.821838 0.379310 11 6 0 -1.710023 -0.828758 -0.144822 12 8 0 -2.345461 -1.645597 0.468123 13 8 0 -2.206390 0.101914 -0.959296 14 1 0 -3.177053 0.037578 -0.977073 15 1 0 0.304482 0.680414 -1.499297 16 7 0 -0.017875 1.757192 0.280032 17 8 0 0.408589 2.807702 -0.142814 18 8 0 -0.789828 1.592276 1.199426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632188 1.0445629 0.6191780 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 699.3941439043 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 0.518157 0.478913 -0.432091 2 C 2 1.9255 1.100 -0.209481 -0.765867 -0.088045 3 C 3 1.9255 1.100 0.491793 -1.897496 0.176772 4 C 4 1.9255 1.100 1.907899 -1.874296 0.182205 5 C 5 1.9255 1.100 2.649602 -0.716217 -0.088148 6 C 6 1.9255 1.100 1.988179 0.452759 -0.322750 7 H 7 1.4430 1.100 2.512564 1.391210 -0.452926 8 H 8 1.4430 1.100 3.729483 -0.742140 -0.054266 9 H 9 1.4430 1.100 2.435245 -2.790157 0.421791 10 H 10 1.4430 1.100 -0.031631 -2.821838 0.379310 11 C 11 1.9255 1.100 -1.710023 -0.828758 -0.144822 12 O 12 1.7500 1.100 -2.345461 -1.645597 0.468123 13 O 13 1.7500 1.100 -2.206390 0.101914 -0.959296 14 H 14 1.4430 1.100 -3.177053 0.037578 -0.977073 15 H 15 1.4430 1.100 0.304482 0.680414 -1.499297 16 N 16 1.8300 1.100 -0.017875 1.757192 0.280032 17 O 17 1.7500 1.100 0.408589 2.807702 -0.142814 18 O 18 1.7500 1.100 -0.789828 1.592276 1.199426 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262264/Gau-245452.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= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1295 568. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1347 282. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -625.871625044 A.U. after 2 cycles NFock= 2 Conv=0.38D-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 0.17586930D+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= 1.86D+02 6.03D+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= 5.75D+01 1.90D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 7.83D-01 1.50D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 3.77D-03 6.09D-03. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 1.22D-05 3.06D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 2.63D-08 1.45D-05. 23 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 3.48D-11 6.62D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 4.59D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.41D-15 Solved reduced A of dimension 350 with 57 vectors. Isotropic polarizability for W= 0.000000 138.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21931 -19.21849 -19.21564 -19.16394 -14.61199 Alpha occ. eigenvalues -- -10.36195 -10.31391 -10.29500 -10.29469 -10.29223 Alpha occ. eigenvalues -- -10.25982 -10.25474 -1.29716 -1.16049 -1.12862 Alpha occ. eigenvalues -- -1.07475 -0.96119 -0.87179 -0.85625 -0.76499 Alpha occ. eigenvalues -- -0.72633 -0.67884 -0.66119 -0.61848 -0.60655 Alpha occ. eigenvalues -- -0.58933 -0.57584 -0.55218 -0.54651 -0.53149 Alpha occ. eigenvalues -- -0.52501 -0.50371 -0.49312 -0.45942 -0.44738 Alpha occ. eigenvalues -- -0.43144 -0.41555 -0.37896 -0.37029 -0.36502 Alpha occ. eigenvalues -- -0.36189 -0.34654 -0.33423 Alpha virt. eigenvalues -- -0.20318 -0.12383 -0.09964 -0.01851 -0.01293 Alpha virt. eigenvalues -- -0.00144 0.00738 0.01787 0.03023 0.03484 Alpha virt. eigenvalues -- 0.04179 0.04357 0.06116 0.06711 0.06960 Alpha virt. eigenvalues -- 0.07476 0.08034 0.09080 0.10782 0.11067 Alpha virt. eigenvalues -- 0.11645 0.11929 0.12349 0.13044 0.13597 Alpha virt. eigenvalues -- 0.13881 0.14930 0.15304 0.15396 0.16403 Alpha virt. eigenvalues -- 0.16707 0.17030 0.17708 0.17926 0.18706 Alpha virt. eigenvalues -- 0.18892 0.19406 0.20337 0.20643 0.21020 Alpha virt. eigenvalues -- 0.21408 0.22630 0.22788 0.23768 0.24173 Alpha virt. eigenvalues -- 0.24520 0.25143 0.25319 0.26137 0.26386 Alpha virt. eigenvalues -- 0.27789 0.28434 0.28846 0.29469 0.30065 Alpha virt. eigenvalues -- 0.30445 0.31027 0.31657 0.32661 0.33073 Alpha virt. eigenvalues -- 0.34386 0.34972 0.35536 0.37374 0.38506 Alpha virt. eigenvalues -- 0.39773 0.40786 0.41783 0.42613 0.42741 Alpha virt. eigenvalues -- 0.44440 0.46657 0.47043 0.47748 0.48500 Alpha virt. eigenvalues -- 0.49411 0.50464 0.50961 0.52198 0.54393 Alpha virt. eigenvalues -- 0.55118 0.56334 0.56886 0.57799 0.59067 Alpha virt. eigenvalues -- 0.59793 0.60978 0.61732 0.62270 0.62930 Alpha virt. eigenvalues -- 0.63983 0.65671 0.66456 0.67617 0.67844 Alpha virt. eigenvalues -- 0.68818 0.69671 0.70947 0.73477 0.74515 Alpha virt. eigenvalues -- 0.74881 0.76853 0.78251 0.78520 0.80248 Alpha virt. eigenvalues -- 0.82051 0.82442 0.84067 0.85245 0.86823 Alpha virt. eigenvalues -- 0.88685 0.90731 0.93401 0.95885 0.98117 Alpha virt. eigenvalues -- 0.99510 1.00623 1.01972 1.03088 1.03633 Alpha virt. eigenvalues -- 1.04953 1.07002 1.07245 1.08072 1.09923 Alpha virt. eigenvalues -- 1.10573 1.11248 1.12490 1.14379 1.14973 Alpha virt. eigenvalues -- 1.15738 1.16433 1.17558 1.17767 1.18464 Alpha virt. eigenvalues -- 1.22673 1.23048 1.24468 1.25982 1.26377 Alpha virt. eigenvalues -- 1.27845 1.29366 1.29959 1.32070 1.33944 Alpha virt. eigenvalues -- 1.35469 1.36579 1.40669 1.41290 1.41552 Alpha virt. eigenvalues -- 1.45001 1.45404 1.46717 1.49018 1.50396 Alpha virt. eigenvalues -- 1.50981 1.53639 1.54190 1.58023 1.59542 Alpha virt. eigenvalues -- 1.60496 1.61641 1.64946 1.65635 1.67216 Alpha virt. eigenvalues -- 1.68585 1.70838 1.72889 1.77197 1.78447 Alpha virt. eigenvalues -- 1.79765 1.81408 1.85500 1.89252 1.89760 Alpha virt. eigenvalues -- 1.91651 1.93797 2.01066 2.01358 2.04550 Alpha virt. eigenvalues -- 2.07241 2.10077 2.12204 2.16125 2.18530 Alpha virt. eigenvalues -- 2.20271 2.24349 2.27754 2.31364 2.33518 Alpha virt. eigenvalues -- 2.38241 2.40471 2.47983 2.50341 2.52425 Alpha virt. eigenvalues -- 2.55149 2.57026 2.58650 2.60481 2.61358 Alpha virt. eigenvalues -- 2.62110 2.66355 2.68326 2.69898 2.71555 Alpha virt. eigenvalues -- 2.73332 2.76887 2.78904 2.81360 2.84965 Alpha virt. eigenvalues -- 2.88952 2.91246 2.93685 2.99454 2.99692 Alpha virt. eigenvalues -- 3.03900 3.05753 3.11141 3.12998 3.13737 Alpha virt. eigenvalues -- 3.15098 3.19300 3.21628 3.23831 3.25205 Alpha virt. eigenvalues -- 3.25944 3.30248 3.33641 3.36197 3.37408 Alpha virt. eigenvalues -- 3.39581 3.42778 3.44711 3.46037 3.47956 Alpha virt. eigenvalues -- 3.48763 3.50982 3.51395 3.52297 3.55876 Alpha virt. eigenvalues -- 3.58658 3.59348 3.60010 3.62470 3.64759 Alpha virt. eigenvalues -- 3.66388 3.68669 3.73380 3.76274 3.76632 Alpha virt. eigenvalues -- 3.77448 3.78369 3.84852 3.86915 3.89078 Alpha virt. eigenvalues -- 3.92364 3.94032 3.99009 4.02703 4.06459 Alpha virt. eigenvalues -- 4.26214 4.35647 4.45560 4.46702 4.54849 Alpha virt. eigenvalues -- 4.64985 4.73025 4.79464 4.82191 4.92179 Alpha virt. eigenvalues -- 4.94079 4.96972 5.01723 5.02455 5.04144 Alpha virt. eigenvalues -- 5.09090 5.10864 5.20781 5.29557 5.40989 Alpha virt. eigenvalues -- 5.51960 5.81651 5.91731 6.09140 6.29444 Alpha virt. eigenvalues -- 6.70195 6.71758 6.74138 6.76344 6.76608 Alpha virt. eigenvalues -- 6.82021 6.83003 6.89860 6.92457 6.93409 Alpha virt. eigenvalues -- 6.98259 6.99695 7.06193 7.11974 7.14176 Alpha virt. eigenvalues -- 7.18523 7.22536 7.23102 7.28231 7.33233 Alpha virt. eigenvalues -- 23.60149 23.82365 23.86521 23.94518 23.97911 Alpha virt. eigenvalues -- 24.09646 24.20479 35.49125 49.88505 49.90460 Alpha virt. eigenvalues -- 49.97073 49.99452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.142790 -2.663406 0.028258 -0.797303 0.679995 -3.200940 2 C -2.663406 10.010798 -3.053977 0.359503 -1.355063 1.677349 3 C 0.028258 -3.053977 11.596802 -1.071906 1.046010 -1.926036 4 C -0.797303 0.359503 -1.071906 6.127261 0.055600 0.701289 5 C 0.679995 -1.355063 1.046010 0.055600 6.628221 -1.211738 6 C -3.200940 1.677349 -1.926036 0.701289 -1.211738 9.100761 7 H -0.010069 -0.005694 -0.005127 0.012658 -0.028818 0.397191 8 H -0.001479 0.010208 0.000738 -0.046032 0.428531 -0.037455 9 H 0.005383 -0.000991 -0.027134 0.403582 -0.037787 0.006400 10 H 0.000902 -0.078743 0.451939 -0.040047 0.019835 -0.004746 11 C -0.614033 -0.092973 -0.407306 0.095353 -0.114748 0.314891 12 O 0.034326 0.008008 -0.035217 0.054723 -0.000395 -0.000822 13 O 0.033652 0.058315 -0.023130 -0.010104 -0.001019 0.038843 14 H -0.004693 -0.037028 0.012115 0.002306 -0.000221 -0.005014 15 H 0.537791 -0.106185 0.042163 -0.013143 0.016971 -0.109087 16 N -0.430467 0.293073 -0.000310 0.037755 -0.061320 0.053647 17 O -0.131624 0.045835 -0.031929 0.003748 0.109916 -0.003981 18 O 0.018067 0.018388 -0.029366 0.004831 -0.009950 -0.009012 7 8 9 10 11 12 1 C -0.010069 -0.001479 0.005383 0.000902 -0.614033 0.034326 2 C -0.005694 0.010208 -0.000991 -0.078743 -0.092973 0.008008 3 C -0.005127 0.000738 -0.027134 0.451939 -0.407306 -0.035217 4 C 0.012658 -0.046032 0.403582 -0.040047 0.095353 0.054723 5 C -0.028818 0.428531 -0.037787 0.019835 -0.114748 -0.000395 6 C 0.397191 -0.037455 0.006400 -0.004746 0.314891 -0.000822 7 H 0.445791 -0.003922 -0.000151 0.000044 -0.001448 0.000017 8 H -0.003922 0.482742 -0.003896 -0.000140 0.001231 -0.000001 9 H -0.000151 -0.003896 0.466582 -0.003680 0.000491 0.000046 10 H 0.000044 -0.000140 -0.003680 0.472773 -0.002792 0.007049 11 C -0.001448 0.001231 0.000491 -0.002792 5.672993 0.279574 12 O 0.000017 -0.000001 0.000046 0.007049 0.279574 8.164528 13 O 0.000034 -0.000003 0.000025 0.000742 0.213271 -0.073871 14 H -0.000000 0.000000 -0.000000 -0.000066 0.025133 0.012832 15 H -0.001026 -0.000141 0.000012 -0.000181 -0.030416 0.000010 16 N -0.007671 -0.000276 0.000000 0.000473 0.033127 -0.000022 17 O 0.007835 0.000083 -0.000014 0.000029 -0.005392 0.000062 18 O -0.000463 0.000055 -0.000016 0.000051 0.056442 -0.004170 13 14 15 16 17 18 1 C 0.033652 -0.004693 0.537791 -0.430467 -0.131624 0.018067 2 C 0.058315 -0.037028 -0.106185 0.293073 0.045835 0.018388 3 C -0.023130 0.012115 0.042163 -0.000310 -0.031929 -0.029366 4 C -0.010104 0.002306 -0.013143 0.037755 0.003748 0.004831 5 C -0.001019 -0.000221 0.016971 -0.061320 0.109916 -0.009950 6 C 0.038843 -0.005014 -0.109087 0.053647 -0.003981 -0.009012 7 H 0.000034 -0.000000 -0.001026 -0.007671 0.007835 -0.000463 8 H -0.000003 0.000000 -0.000141 -0.000276 0.000083 0.000055 9 H 0.000025 -0.000000 0.000012 0.000000 -0.000014 -0.000016 10 H 0.000742 -0.000066 -0.000181 0.000473 0.000029 0.000051 11 C 0.213271 0.025133 -0.030416 0.033127 -0.005392 0.056442 12 O -0.073871 0.012832 0.000010 -0.000022 0.000062 -0.004170 13 O 7.939380 0.261316 0.000283 -0.046187 0.002860 0.012092 14 H 0.261316 0.369374 -0.000270 0.000130 0.000040 -0.001958 15 H 0.000283 -0.000270 0.391178 -0.006529 -0.016032 0.002802 16 N -0.046187 0.000130 -0.006529 5.925474 0.443782 0.403744 17 O 0.002860 0.000040 -0.016032 0.443782 7.773929 -0.048641 18 O 0.012092 -0.001958 0.002802 0.403744 -0.048641 7.810903 Mulliken charges: 1 1 C -0.627151 2 C 0.912583 3 C -0.566587 4 C 0.119926 5 C -0.164019 6 C 0.218458 7 H 0.200821 8 H 0.169757 9 H 0.191149 10 H 0.176558 11 C 0.576603 12 O -0.446676 13 O -0.406499 14 H 0.366005 15 H 0.291800 16 N 0.361576 17 O -0.150505 18 O -0.223798 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335351 2 C 0.912583 3 C -0.390029 4 C 0.311074 5 C 0.005738 6 C 0.419279 11 C 0.576603 12 O -0.446676 13 O -0.040495 16 N 0.361576 17 O -0.150505 18 O -0.223798 APT charges: 1 1 C -0.291133 2 C 0.114946 3 C -0.398328 4 C 0.751587 5 C -0.410174 6 C 0.227014 7 H 0.146921 8 H 0.127954 9 H 0.126617 10 H 0.141990 11 C 1.599977 12 O -0.956145 13 O -0.929739 14 H 0.412213 15 H 0.261053 16 N 1.758695 17 O -0.864822 18 O -0.818628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030080 2 C 0.114946 3 C -0.256337 4 C 0.878205 5 C -0.282220 6 C 0.373935 11 C 1.599977 12 O -0.956145 13 O -0.517526 16 N 1.758695 17 O -0.864822 18 O -0.818628 Electronic spatial extent (au): = 1773.9922 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7155 Y= -4.7001 Z= -3.4507 Tot= 9.6710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0182 YY= -60.3380 ZZ= -64.8130 XY= -10.5655 XZ= 6.2368 YZ= -2.1131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0382 YY= -6.2816 ZZ= -10.7566 XY= -10.5655 XZ= 6.2368 YZ= -2.1131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4928 YYY= -40.9021 ZZZ= -5.3434 XYY= 29.7553 XXY= 0.5083 XXZ= -19.4712 XZZ= -4.0067 YZZ= 3.9550 YYZ= -0.3698 XYZ= -6.5668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.4489 YYYY= -907.7321 ZZZZ= -169.3803 XXXY= -81.5403 XXXZ= 66.2687 YYYX= -65.5589 YYYZ= -13.3261 ZZZX= 7.5173 ZZZY= -3.8316 XXYY= -304.5242 XXZZ= -203.4483 YYZZ= -187.5821 XXYZ= -0.6687 YYXZ= 21.1420 ZZXY= 3.9194 N-N= 6.993941439043D+02 E-N=-2.848165837003D+03 KE= 6.235532815307D+02 Exact polarizability: 166.556 -3.795 161.528 -9.015 -17.205 87.053 Approx polarizability: 201.781 2.673 205.391 -19.044 -33.600 116.852 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 --- -15.8859 -2.5573 -0.0006 -0.0001 0.0006 18.2280 Low frequencies --- 41.4532 80.1228 91.6154 Diagonal vibrational polarizability: 43.9287472 48.4471395 88.7895356 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 -- 38.9959 80.0614 91.4821 Red. masses -- 12.0534 11.4368 5.0651 Frc consts -- 0.0108 0.0432 0.0250 IR Inten -- 3.3496 3.3504 2.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.05 0.01 -0.01 0.06 0.00 0.12 2 6 0.02 0.01 0.00 -0.04 0.02 0.08 0.02 -0.01 -0.01 3 6 0.02 -0.01 -0.08 -0.01 0.06 0.15 0.01 -0.07 -0.21 4 6 0.02 -0.02 -0.16 -0.01 0.05 0.08 0.01 -0.10 -0.19 5 6 0.02 -0.01 -0.11 -0.03 0.01 -0.11 0.03 -0.05 0.11 6 6 0.01 0.02 0.02 -0.05 -0.01 -0.15 0.05 -0.00 0.27 7 1 0.00 0.03 0.10 -0.06 -0.01 -0.25 0.06 0.01 0.44 8 1 0.02 -0.01 -0.15 -0.02 0.02 -0.20 0.02 -0.05 0.18 9 1 0.03 -0.05 -0.26 0.00 0.08 0.16 -0.01 -0.16 -0.38 10 1 0.03 -0.02 -0.11 -0.00 0.07 0.23 -0.01 -0.10 -0.37 11 6 0.02 0.03 0.06 -0.03 -0.11 0.02 0.02 0.00 0.06 12 8 0.01 0.27 0.38 0.04 -0.35 -0.23 0.06 -0.05 0.03 13 8 0.03 -0.27 -0.29 -0.12 0.03 0.23 -0.03 0.07 0.17 14 1 0.02 -0.26 -0.25 -0.11 -0.11 0.17 -0.03 0.07 0.23 15 1 0.01 0.03 0.04 -0.17 0.02 0.01 0.24 -0.07 0.06 16 7 -0.02 0.00 0.05 0.06 0.09 -0.00 -0.04 0.04 -0.07 17 8 0.23 -0.00 0.30 0.43 0.01 0.19 -0.02 0.01 -0.14 18 8 -0.35 -0.01 -0.22 -0.22 0.20 -0.23 -0.13 0.13 -0.13 4 5 6 A A A Frequencies -- 140.7228 150.5785 228.2688 Red. masses -- 6.1765 7.1279 5.1882 Frc consts -- 0.0721 0.0952 0.1593 IR Inten -- 2.6158 5.7865 0.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.20 0.02 -0.06 0.07 0.14 0.10 0.01 2 6 -0.02 0.01 0.22 0.06 -0.05 0.16 0.03 0.16 0.02 3 6 -0.01 -0.01 0.10 0.08 -0.03 0.20 -0.10 0.12 0.16 4 6 -0.00 -0.06 -0.17 0.08 -0.03 -0.04 -0.11 -0.09 -0.00 5 6 -0.02 -0.05 -0.18 0.04 -0.04 -0.20 0.01 -0.19 -0.11 6 6 -0.04 -0.00 0.08 0.02 -0.02 -0.07 0.15 -0.07 0.04 7 1 -0.03 0.01 0.15 -0.00 -0.02 -0.11 0.28 -0.14 0.10 8 1 -0.02 -0.08 -0.37 0.05 -0.05 -0.39 0.01 -0.34 -0.23 9 1 0.01 -0.10 -0.39 0.13 -0.02 -0.11 -0.21 -0.16 -0.04 10 1 0.00 -0.02 0.07 0.10 -0.03 0.30 -0.23 0.22 0.28 11 6 -0.01 -0.07 0.00 0.07 0.08 0.06 0.04 0.07 -0.01 12 8 -0.09 -0.09 -0.09 -0.11 0.11 -0.09 0.19 -0.06 -0.02 13 8 0.11 -0.16 -0.17 0.28 0.23 0.10 -0.12 -0.04 -0.02 14 1 0.12 -0.23 -0.39 0.27 0.38 -0.01 -0.11 -0.24 -0.04 15 1 -0.07 -0.06 0.19 -0.04 -0.15 0.06 0.25 0.08 -0.02 16 7 0.01 0.11 0.08 -0.11 -0.08 -0.01 0.01 0.05 -0.02 17 8 -0.00 0.04 -0.11 -0.14 -0.06 0.00 -0.16 0.14 0.05 18 8 0.07 0.26 0.15 -0.23 -0.10 -0.11 -0.03 -0.11 -0.07 7 8 9 A A A Frequencies -- 300.6189 352.3800 368.0341 Red. masses -- 4.9944 4.7816 6.4347 Frc consts -- 0.2659 0.3498 0.5135 IR Inten -- 3.6588 14.4124 29.2961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 -0.05 0.03 -0.14 -0.12 -0.01 -0.10 2 6 0.05 -0.05 -0.09 -0.00 0.05 0.14 0.02 -0.02 -0.12 3 6 -0.01 -0.12 -0.17 -0.08 -0.02 -0.02 -0.09 0.00 0.19 4 6 -0.03 -0.09 0.18 -0.10 -0.07 -0.13 -0.12 -0.03 -0.08 5 6 -0.05 -0.12 -0.01 -0.12 0.04 0.22 -0.19 0.04 -0.02 6 6 -0.02 -0.12 -0.19 -0.06 0.00 -0.09 -0.17 0.07 0.12 7 1 0.07 -0.19 -0.40 -0.01 -0.05 -0.26 -0.18 0.10 0.37 8 1 -0.05 -0.11 -0.00 -0.13 0.05 0.40 -0.20 0.06 -0.02 9 1 -0.04 -0.01 0.52 -0.08 -0.14 -0.46 -0.05 -0.04 -0.27 10 1 -0.08 -0.11 -0.30 -0.14 0.01 -0.07 -0.16 0.09 0.40 11 6 0.10 -0.02 -0.03 0.04 -0.03 0.14 0.15 0.03 -0.11 12 8 0.13 0.00 0.04 -0.01 -0.09 0.01 0.33 0.01 0.05 13 8 0.12 0.01 0.00 0.22 -0.04 0.03 0.10 0.07 -0.03 14 1 0.11 0.11 0.07 0.23 -0.05 -0.29 0.09 0.21 0.11 15 1 -0.18 0.11 0.07 -0.18 -0.07 -0.12 -0.09 0.08 -0.08 16 7 -0.07 0.12 0.10 0.03 0.07 -0.08 -0.09 -0.07 0.00 17 8 -0.10 0.10 0.03 -0.02 0.15 0.08 0.10 -0.17 -0.04 18 8 -0.11 0.19 0.07 0.07 -0.09 -0.08 -0.01 0.05 0.09 10 11 12 A A A Frequencies -- 407.4405 447.2527 533.4349 Red. masses -- 4.7159 3.3063 5.3619 Frc consts -- 0.4613 0.3897 0.8989 IR Inten -- 8.7852 0.8711 7.7613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.19 0.03 -0.05 -0.04 -0.08 -0.07 0.17 2 6 0.02 -0.15 -0.19 0.03 0.01 0.05 0.02 -0.10 0.22 3 6 0.10 -0.04 0.19 0.04 0.01 0.10 0.07 -0.19 0.02 4 6 0.12 -0.10 -0.06 0.06 -0.06 -0.13 0.08 -0.06 0.05 5 6 0.04 -0.05 0.01 0.07 0.02 0.20 -0.10 0.04 -0.02 6 6 -0.04 -0.06 0.10 0.06 -0.05 -0.16 -0.18 -0.00 0.00 7 1 -0.03 -0.03 0.33 0.06 -0.10 -0.51 -0.23 0.02 -0.04 8 1 0.04 0.04 0.03 0.07 0.03 0.26 -0.10 0.17 -0.13 9 1 0.15 -0.13 -0.22 0.05 -0.18 -0.58 0.22 0.00 -0.02 10 1 0.12 -0.00 0.46 0.05 0.00 0.10 0.12 -0.29 -0.27 11 6 -0.02 -0.12 -0.10 0.01 0.08 -0.03 0.06 0.10 -0.10 12 8 -0.12 0.04 0.03 0.04 0.05 -0.05 0.14 0.09 -0.06 13 8 -0.02 -0.01 0.03 -0.14 0.02 -0.03 -0.17 0.06 -0.07 14 1 -0.05 0.27 0.39 -0.13 -0.16 0.03 -0.17 -0.08 0.25 15 1 0.07 0.12 -0.16 -0.18 0.04 0.03 -0.19 -0.42 0.11 16 7 -0.03 0.14 -0.03 -0.02 -0.02 0.09 0.05 0.07 -0.09 17 8 -0.04 0.19 0.10 -0.03 -0.08 -0.02 0.01 0.15 0.04 18 8 0.04 0.07 0.00 -0.08 0.08 0.06 0.09 -0.10 -0.09 13 14 15 A A A Frequencies -- 558.7238 605.6904 637.8976 Red. masses -- 1.3955 4.3351 4.2326 Frc consts -- 0.2567 0.9370 1.0148 IR Inten -- 88.6171 28.8566 89.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.07 -0.16 0.02 -0.03 -0.02 0.15 -0.08 2 6 -0.01 -0.00 0.02 -0.09 0.15 0.09 0.17 0.10 0.04 3 6 -0.04 -0.00 0.02 0.11 0.25 -0.08 0.06 0.01 -0.04 4 6 -0.05 0.03 -0.01 0.15 -0.05 0.01 0.03 -0.12 0.03 5 6 -0.02 0.03 0.02 0.13 -0.10 0.02 -0.13 -0.04 -0.02 6 6 0.04 0.04 -0.03 -0.15 -0.22 0.03 -0.03 0.05 0.00 7 1 0.05 0.02 -0.17 -0.19 -0.19 0.13 0.12 -0.02 0.17 8 1 -0.02 -0.06 -0.04 0.13 0.14 0.06 -0.14 0.05 0.07 9 1 -0.04 0.01 -0.14 -0.06 -0.15 0.09 0.07 -0.07 0.17 10 1 -0.03 -0.02 -0.05 0.09 0.24 -0.18 -0.13 0.12 -0.02 11 6 -0.01 -0.06 -0.05 -0.05 0.03 0.03 0.18 0.05 0.08 12 8 -0.01 -0.02 0.01 0.05 -0.06 0.02 -0.12 0.12 -0.15 13 8 0.02 -0.04 -0.04 0.03 0.01 -0.09 -0.03 -0.17 0.07 14 1 -0.04 0.64 0.70 -0.02 0.56 0.33 -0.04 -0.25 0.72 15 1 0.00 0.01 0.07 -0.10 -0.05 -0.06 -0.06 0.12 -0.07 16 7 0.04 -0.00 0.02 -0.06 -0.00 -0.04 -0.08 -0.01 -0.02 17 8 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.05 -0.07 -0.03 18 8 -0.01 -0.02 -0.02 0.01 -0.03 0.02 -0.01 -0.02 0.04 16 17 18 A A A Frequencies -- 666.2723 698.1667 757.9821 Red. masses -- 5.4001 2.0994 4.6027 Frc consts -- 1.4124 0.6029 1.5580 IR Inten -- 5.0275 94.9662 42.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.11 0.03 -0.08 -0.12 0.03 0.15 0.00 2 6 0.01 0.02 -0.12 -0.01 -0.02 0.07 0.07 -0.03 -0.08 3 6 0.06 0.09 0.04 -0.03 -0.06 -0.02 0.09 -0.11 0.01 4 6 0.06 -0.07 -0.01 -0.02 0.03 -0.05 0.12 -0.18 0.04 5 6 -0.09 -0.01 0.03 0.03 0.01 -0.06 -0.14 0.01 0.01 6 6 -0.16 -0.06 -0.02 0.00 -0.01 -0.02 0.03 0.12 0.00 7 1 -0.12 -0.08 0.09 -0.07 0.12 0.61 0.23 -0.02 -0.19 8 1 -0.09 0.17 0.04 0.01 0.09 0.48 -0.14 0.07 -0.14 9 1 0.05 -0.10 -0.09 0.00 0.14 0.32 0.29 -0.09 0.06 10 1 0.00 0.13 0.05 0.01 -0.04 0.16 0.00 -0.01 0.29 11 6 0.03 -0.11 -0.10 -0.01 0.09 0.10 -0.19 0.14 0.21 12 8 -0.03 0.04 0.04 0.02 -0.02 -0.04 0.00 -0.16 0.04 13 8 0.02 0.02 0.07 -0.01 -0.02 -0.05 -0.04 0.07 -0.15 14 1 0.04 -0.26 -0.26 -0.03 0.14 0.17 -0.06 0.50 -0.23 15 1 -0.29 0.52 0.24 -0.27 0.05 -0.02 0.10 0.25 0.01 16 7 0.29 0.03 0.24 0.12 -0.01 0.10 -0.02 0.02 0.01 17 8 -0.03 0.02 -0.16 -0.06 0.01 -0.01 0.04 -0.01 -0.05 18 8 -0.07 -0.12 -0.11 -0.03 0.04 -0.03 -0.02 -0.04 0.02 19 20 21 A A A Frequencies -- 779.6015 831.4062 856.9380 Red. masses -- 3.1158 5.7853 2.3105 Frc consts -- 1.1157 2.3561 0.9997 IR Inten -- 20.1839 173.1557 9.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.12 0.05 -0.02 -0.02 0.13 0.02 0.01 0.21 2 6 -0.03 -0.05 -0.17 -0.03 -0.07 -0.07 0.01 0.00 -0.09 3 6 -0.03 0.02 -0.01 -0.06 -0.05 0.02 0.03 0.05 -0.01 4 6 -0.02 0.08 0.00 -0.05 0.08 -0.10 0.00 -0.03 -0.09 5 6 0.03 0.03 0.03 0.14 -0.02 -0.01 -0.05 0.00 -0.00 6 6 -0.11 -0.07 0.09 0.04 -0.05 -0.07 -0.02 -0.02 -0.10 7 1 -0.25 -0.08 -0.51 -0.03 0.01 0.11 -0.05 0.01 0.02 8 1 0.05 -0.01 -0.48 0.12 -0.01 0.54 -0.06 0.17 0.59 9 1 -0.05 0.03 -0.17 -0.11 0.14 0.25 -0.01 0.07 0.31 10 1 0.01 0.04 0.19 0.02 -0.01 0.42 -0.03 0.21 0.54 11 6 0.06 0.17 0.20 0.03 0.04 0.04 -0.00 -0.00 -0.00 12 8 0.01 0.01 -0.09 0.01 0.01 -0.03 -0.01 0.01 -0.00 13 8 0.03 -0.09 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 14 1 0.02 -0.09 0.23 0.01 -0.06 0.07 0.01 -0.01 -0.01 15 1 0.35 0.06 0.00 -0.11 0.06 0.17 0.18 -0.16 0.12 16 7 0.06 0.00 0.03 -0.21 0.26 0.03 -0.01 -0.08 -0.09 17 8 -0.03 0.03 0.01 0.20 0.08 -0.18 -0.04 -0.01 0.08 18 8 0.01 0.01 -0.03 -0.07 -0.24 0.12 0.06 0.06 -0.04 22 23 24 A A A Frequencies -- 940.7483 955.3854 1009.4357 Red. masses -- 2.8067 2.0242 1.3739 Frc consts -- 1.4635 1.0886 0.8248 IR Inten -- 38.6802 54.0278 43.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.19 0.08 -0.11 0.12 -0.04 -0.01 0.07 -0.04 2 6 -0.06 -0.08 -0.11 -0.04 -0.02 0.09 -0.01 -0.00 0.03 3 6 -0.05 -0.06 0.11 -0.05 -0.10 -0.10 -0.03 -0.05 0.07 4 6 -0.00 0.02 0.04 0.01 -0.00 -0.04 0.01 0.03 -0.03 5 6 0.13 -0.02 0.00 0.11 0.01 0.04 0.01 -0.01 -0.08 6 6 0.06 -0.02 -0.06 0.02 -0.00 0.07 -0.04 -0.04 0.07 7 1 0.12 0.01 0.37 0.08 -0.08 -0.30 0.03 -0.15 -0.43 8 1 0.13 -0.07 0.06 0.12 -0.07 -0.27 -0.00 0.20 0.52 9 1 -0.04 -0.08 -0.29 -0.01 0.07 0.26 0.07 0.10 0.10 10 1 0.06 -0.26 -0.49 -0.05 0.08 0.75 0.06 -0.18 -0.30 11 6 0.01 0.07 0.07 0.02 -0.03 -0.05 0.01 -0.01 -0.01 12 8 0.01 0.00 -0.03 0.02 0.02 -0.00 0.00 -0.00 0.01 13 8 0.02 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 14 1 0.02 -0.06 0.03 -0.00 -0.05 0.06 -0.00 -0.02 0.02 15 1 -0.41 0.26 0.14 -0.12 0.21 -0.00 0.49 0.20 -0.11 16 7 -0.00 -0.07 -0.07 0.03 -0.03 -0.01 0.01 -0.01 0.01 17 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 18 8 0.04 0.03 -0.04 0.01 0.01 -0.02 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1032.5285 1059.4268 1067.7401 Red. masses -- 2.3446 2.1268 1.5230 Frc consts -- 1.4727 1.4064 1.0230 IR Inten -- 1.1507 20.0742 4.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.09 0.08 0.01 0.01 -0.00 -0.00 2 6 0.03 -0.06 0.02 0.09 0.04 0.04 0.01 0.00 -0.01 3 6 0.16 0.03 -0.02 -0.07 -0.09 -0.02 -0.01 0.02 0.09 4 6 -0.08 0.19 -0.05 0.00 0.08 0.02 0.00 -0.04 -0.16 5 6 -0.14 -0.08 0.04 0.02 0.04 0.06 0.00 0.02 0.10 6 6 0.02 -0.09 0.02 -0.10 -0.14 -0.12 -0.01 -0.00 -0.01 7 1 0.37 -0.29 0.07 -0.14 -0.03 0.55 -0.02 0.01 0.03 8 1 -0.16 -0.39 -0.03 0.04 0.16 -0.34 0.02 -0.07 -0.41 9 1 -0.04 0.24 -0.03 0.14 0.10 -0.23 -0.02 0.19 0.76 10 1 0.60 -0.17 0.13 -0.12 -0.04 0.12 0.00 -0.09 -0.38 11 6 0.01 -0.00 0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 12 8 -0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 13 8 -0.02 0.03 -0.03 -0.02 0.03 -0.02 -0.00 0.00 -0.00 14 1 -0.02 -0.03 0.02 -0.02 0.03 -0.02 -0.00 -0.00 0.00 15 1 -0.10 0.02 0.00 0.53 0.18 -0.07 0.01 0.06 0.01 16 7 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 17 8 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 18 8 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1101.8508 1142.5787 1152.1907 Red. masses -- 2.8364 1.9339 1.4038 Frc consts -- 2.0289 1.4875 1.0980 IR Inten -- 38.1543 278.1908 80.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.09 0.02 -0.00 0.05 -0.08 0.01 2 6 0.26 0.05 -0.04 -0.00 -0.04 0.00 -0.07 -0.01 0.05 3 6 -0.02 -0.03 0.02 0.04 0.03 -0.00 -0.00 0.03 -0.02 4 6 -0.08 0.05 -0.01 -0.04 -0.03 0.01 0.03 -0.01 0.01 5 6 0.07 0.01 -0.04 0.04 -0.03 0.01 -0.03 -0.02 -0.00 6 6 -0.06 -0.05 0.10 0.01 0.08 -0.05 0.01 0.03 -0.01 7 1 -0.18 -0.05 -0.30 -0.32 0.30 0.06 -0.12 0.10 0.00 8 1 0.07 0.03 0.12 0.03 -0.32 0.06 -0.04 -0.09 0.03 9 1 -0.14 0.03 0.00 -0.26 -0.17 0.01 0.04 -0.02 -0.02 10 1 -0.30 0.11 -0.09 0.08 0.01 -0.01 0.08 -0.01 0.00 11 6 0.05 -0.08 0.06 0.09 -0.06 0.06 0.02 -0.01 0.00 12 8 -0.06 -0.06 0.04 -0.03 -0.05 0.03 0.00 -0.01 0.01 13 8 -0.05 0.09 -0.08 -0.01 0.11 -0.10 0.00 0.03 -0.02 14 1 -0.05 -0.00 -0.01 -0.00 -0.40 0.33 0.01 -0.15 0.13 15 1 -0.72 0.08 0.20 0.44 -0.18 -0.16 -0.01 0.91 0.23 16 7 -0.03 0.01 -0.02 0.04 -0.01 0.02 -0.06 0.02 -0.03 17 8 -0.01 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.02 0.02 18 8 0.04 0.01 -0.04 -0.02 -0.00 0.01 0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1181.2262 1201.0546 1288.3496 Red. masses -- 1.4941 1.1643 1.6624 Frc consts -- 1.2283 0.9896 1.6258 IR Inten -- 250.1849 35.2336 3.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.06 -0.02 0.01 0.16 0.10 -0.02 2 6 -0.08 -0.01 -0.03 0.02 0.03 -0.01 -0.09 0.07 -0.04 3 6 -0.07 0.03 -0.00 -0.03 -0.00 0.00 -0.04 -0.02 0.00 4 6 0.07 0.01 -0.00 0.06 0.04 -0.01 0.02 -0.02 0.00 5 6 -0.04 0.03 -0.00 -0.02 -0.05 0.01 0.00 -0.03 0.00 6 6 0.04 -0.03 0.01 0.02 0.00 -0.00 -0.04 -0.02 0.02 7 1 0.51 -0.29 0.06 -0.14 0.09 -0.02 -0.46 0.19 -0.13 8 1 -0.04 0.35 -0.08 -0.03 -0.57 0.13 -0.00 -0.11 0.03 9 1 0.29 0.13 -0.03 0.60 0.34 -0.07 0.25 0.10 -0.01 10 1 -0.22 0.10 -0.03 -0.33 0.15 -0.06 0.43 -0.27 0.10 11 6 0.06 -0.03 0.03 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 12 8 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.02 0.01 13 8 0.01 0.07 -0.06 -0.00 -0.01 0.01 0.03 0.01 -0.00 14 1 0.03 -0.40 0.33 -0.00 0.06 -0.05 0.04 -0.26 0.22 15 1 -0.13 -0.18 0.01 0.04 -0.03 -0.02 -0.35 -0.27 0.01 16 7 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 17 8 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 18 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1357.4652 1368.6539 1395.9382 Red. masses -- 4.8571 2.4898 2.7001 Frc consts -- 5.2733 2.7479 3.1001 IR Inten -- 255.6105 346.2663 28.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.01 0.01 -0.02 0.01 -0.19 -0.13 0.03 2 6 -0.04 0.07 -0.03 -0.06 0.02 -0.02 0.11 0.22 -0.05 3 6 -0.09 -0.01 -0.00 -0.09 0.04 -0.01 -0.02 -0.05 0.01 4 6 0.05 -0.01 0.01 0.03 -0.02 0.00 -0.09 -0.06 0.01 5 6 0.04 -0.03 0.01 -0.02 -0.04 0.01 -0.00 0.01 -0.00 6 6 -0.04 0.08 -0.03 0.04 0.01 0.00 0.13 -0.03 0.00 7 1 0.34 -0.11 0.08 -0.12 0.09 -0.03 -0.02 0.06 0.05 8 1 0.04 -0.12 0.02 -0.02 0.22 -0.04 0.01 0.37 -0.09 9 1 0.01 -0.05 0.00 0.18 0.06 -0.02 0.34 0.17 -0.05 10 1 0.36 -0.25 0.09 0.35 -0.19 0.07 0.56 -0.35 0.11 11 6 0.11 -0.06 0.05 0.22 -0.12 0.11 -0.07 0.02 -0.04 12 8 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.01 -0.02 0.02 13 8 -0.04 0.00 -0.01 -0.09 0.01 -0.02 0.03 0.00 0.00 14 1 -0.04 0.30 -0.24 -0.10 0.58 -0.49 0.03 -0.19 0.17 15 1 0.22 -0.39 -0.12 -0.08 0.03 0.03 0.14 0.12 0.01 16 7 -0.08 0.27 0.16 0.02 -0.08 -0.04 0.01 -0.01 0.01 17 8 -0.08 -0.24 0.07 0.02 0.07 -0.02 0.00 0.03 -0.01 18 8 0.16 0.00 -0.19 -0.04 -0.00 0.05 0.00 -0.00 -0.01 37 38 39 A A A Frequencies -- 1438.9419 1512.8365 1561.2765 Red. masses -- 1.8190 5.7848 2.9900 Frc consts -- 2.2190 7.8005 4.2941 IR Inten -- 77.2593 226.4515 23.1472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.04 0.01 -0.00 -0.05 -0.00 0.00 2 6 -0.03 -0.09 0.02 -0.19 0.09 -0.02 -0.05 0.12 -0.03 3 6 0.09 0.02 -0.00 0.23 -0.07 0.02 -0.01 -0.12 0.03 4 6 -0.09 0.01 -0.01 -0.24 -0.20 0.05 0.21 0.11 -0.02 5 6 -0.04 -0.07 0.02 0.05 0.40 -0.08 -0.16 0.08 -0.02 6 6 0.14 -0.05 0.01 0.04 -0.18 0.03 0.17 -0.14 0.03 7 1 -0.47 0.28 -0.06 0.04 -0.21 0.08 -0.37 0.14 -0.02 8 1 -0.02 0.63 -0.14 0.02 -0.57 0.11 -0.20 -0.14 0.02 9 1 0.22 0.20 -0.04 0.32 0.09 -0.03 -0.65 -0.35 0.08 10 1 -0.26 0.21 -0.07 -0.16 0.13 -0.04 -0.23 -0.03 0.01 11 6 0.01 0.00 0.01 0.10 -0.06 0.05 0.03 -0.01 -0.00 12 8 0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 0.00 13 8 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.03 -0.03 -0.02 0.12 -0.09 0.00 0.01 -0.00 15 1 0.00 -0.06 -0.04 0.02 0.05 0.02 -0.05 -0.05 0.00 16 7 -0.02 0.06 0.04 0.01 0.05 -0.02 -0.01 0.02 0.01 17 8 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.00 18 8 0.03 -0.00 -0.04 -0.01 -0.00 0.01 0.01 -0.00 -0.01 40 41 42 A A A Frequencies -- 1612.2012 1638.5841 1769.6947 Red. masses -- 12.1636 6.3885 11.3700 Frc consts -- 18.6273 10.1061 20.9802 IR Inten -- 775.6483 98.6264 480.3883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.03 0.05 -0.05 0.00 -0.01 0.01 0.00 2 6 0.04 -0.09 0.03 -0.22 0.30 -0.07 -0.03 -0.06 0.02 3 6 -0.07 0.10 -0.02 0.28 -0.29 0.07 -0.00 0.04 -0.01 4 6 -0.00 -0.07 0.02 -0.06 0.12 -0.03 -0.02 -0.02 0.00 5 6 -0.02 0.15 -0.03 0.07 -0.24 0.05 -0.00 0.03 -0.01 6 6 0.04 -0.10 0.01 -0.13 0.17 -0.03 0.01 -0.01 0.00 7 1 -0.07 -0.06 0.02 0.28 -0.03 0.00 -0.01 -0.01 -0.01 8 1 -0.04 -0.21 0.05 0.11 0.31 -0.06 -0.00 -0.02 0.01 9 1 0.09 -0.03 0.01 -0.15 0.09 -0.05 0.06 0.02 0.01 10 1 0.16 -0.02 0.01 -0.53 0.11 -0.04 0.06 0.03 0.03 11 6 -0.03 -0.01 0.01 0.07 -0.01 0.00 0.42 0.52 -0.38 12 8 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.27 -0.33 0.25 13 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 0.04 14 1 -0.00 -0.02 0.02 0.00 0.03 -0.01 -0.03 0.28 -0.25 15 1 0.07 -0.25 -0.07 -0.04 0.00 -0.01 0.00 -0.01 0.00 16 7 -0.41 -0.39 0.46 -0.06 -0.11 0.07 -0.01 -0.01 0.01 17 8 0.12 0.28 -0.12 0.03 0.07 -0.03 0.00 0.01 -0.00 18 8 0.22 0.05 -0.26 0.03 0.01 -0.03 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 2944.8694 3200.4646 3206.5923 Red. masses -- 1.0764 1.0918 1.0916 Frc consts -- 5.4997 6.5889 6.6130 IR Inten -- 121.0856 0.5877 17.4309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -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 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.04 -0.07 0.02 0.01 -0.02 0.00 5 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.07 0.01 7 1 0.00 0.01 0.00 -0.09 -0.15 0.02 0.46 0.82 -0.11 8 1 0.00 0.00 -0.00 0.20 -0.01 0.01 -0.23 0.00 -0.01 9 1 0.00 -0.00 0.00 -0.45 0.79 -0.21 -0.10 0.18 -0.05 10 1 -0.00 -0.00 -0.00 -0.10 -0.19 0.04 -0.03 -0.05 0.01 11 6 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 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.20 -0.20 0.95 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -- 3219.1883 3226.3236 3722.8814 Red. masses -- 1.0934 1.0971 1.0650 Frc consts -- 6.6760 6.7283 8.6964 IR Inten -- 10.7573 5.5426 251.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.04 -0.07 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 4 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 7 1 0.02 0.04 -0.01 0.12 0.22 -0.03 -0.00 -0.00 -0.00 8 1 0.17 -0.00 0.01 0.94 -0.02 0.03 0.00 0.00 -0.00 9 1 -0.10 0.16 -0.04 0.09 -0.15 0.04 0.00 -0.00 0.00 10 1 0.46 0.82 -0.18 -0.07 -0.12 0.03 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 1.00 0.05 0.03 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 -- 1551.506205 1727.747685 2914.737356 X 0.992597 -0.121302 0.006036 Y 0.121365 0.992541 -0.011539 Z -0.004591 0.012186 0.999915 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05583 0.05013 0.02972 Rotational constants (GHZ): 1.16322 1.04456 0.61918 Zero-point vibrational energy 333999.6 (Joules/Mol) 79.82783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.11 115.19 131.62 202.47 216.65 (Kelvin) 328.43 432.52 507.00 529.52 586.22 643.50 767.49 803.88 871.45 917.79 958.62 1004.51 1090.57 1121.67 1196.21 1232.94 1353.53 1374.59 1452.35 1485.58 1524.28 1536.24 1585.32 1643.92 1657.75 1699.52 1728.05 1853.65 1953.09 1969.19 2008.44 2070.32 2176.63 2246.33 2319.60 2357.56 2546.20 4237.01 4604.75 4613.57 4631.69 4641.96 5356.40 Zero-point correction= 0.127214 (Hartree/Particle) Thermal correction to Energy= 0.137543 Thermal correction to Enthalpy= 0.138488 Thermal correction to Gibbs Free Energy= 0.090202 Sum of electronic and zero-point Energies= -625.744411 Sum of electronic and thermal Energies= -625.734082 Sum of electronic and thermal Enthalpies= -625.733137 Sum of electronic and thermal Free Energies= -625.781423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.310 37.886 101.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.436 Vibrational 84.532 31.925 29.924 Vibration 1 0.594 1.981 5.309 Vibration 2 0.600 1.963 3.889 Vibration 3 0.602 1.955 3.628 Vibration 4 0.615 1.913 2.794 Vibration 5 0.618 1.902 2.665 Vibration 6 0.651 1.798 1.893 Vibration 7 0.693 1.673 1.413 Vibration 8 0.729 1.570 1.156 Vibration 9 0.741 1.538 1.088 Vibration 10 0.772 1.454 0.936 Vibration 11 0.806 1.367 0.804 Vibration 12 0.888 1.176 0.580 Vibration 13 0.914 1.121 0.526 Vibration 14 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.323584D-41 -41.490013 -95.534286 Total V=0 0.105728D+18 17.024192 39.199651 Vib (Bot) 0.377739D-55 -55.422808 -127.615733 Vib (Bot) 1 0.530618D+01 0.724782 1.668872 Vib (Bot) 2 0.257229D+01 0.410321 0.944798 Vib (Bot) 3 0.224690D+01 0.351584 0.809553 Vib (Bot) 4 0.144465D+01 0.159764 0.367870 Vib (Bot) 5 0.134637D+01 0.129165 0.297414 Vib (Bot) 6 0.863485D+00 -0.063745 -0.146778 Vib (Bot) 7 0.632396D+00 -0.199011 -0.458239 Vib (Bot) 8 0.522770D+00 -0.281689 -0.648614 Vib (Bot) 9 0.495342D+00 -0.305095 -0.702507 Vib (Bot) 10 0.435058D+00 -0.361453 -0.832277 Vib (Bot) 11 0.384277D+00 -0.415356 -0.956393 Vib (Bot) 12 0.298849D+00 -0.524548 -1.207817 Vib (Bot) 13 0.278519D+00 -0.555145 -1.278268 Vib (Bot) 14 0.245084D+00 -0.610685 -1.406155 Vib (V=0) 0.123423D+04 3.091397 7.118204 Vib (V=0) 1 0.582969D+01 0.765645 1.762963 Vib (V=0) 2 0.312044D+01 0.494216 1.137973 Vib (V=0) 3 0.280186D+01 0.447447 1.030285 Vib (V=0) 4 0.202873D+01 0.307225 0.707412 Vib (V=0) 5 0.193622D+01 0.286954 0.660736 Vib (V=0) 6 0.149780D+01 0.175454 0.403998 Vib (V=0) 7 0.130618D+01 0.116003 0.267106 Vib (V=0) 8 0.122339D+01 0.087564 0.201623 Vib (V=0) 9 0.120382D+01 0.080562 0.185500 Vib (V=0) 10 0.116278D+01 0.065497 0.150812 Vib (V=0) 11 0.113061D+01 0.053313 0.122757 Vib (V=0) 12 0.108250D+01 0.034429 0.079277 Vib (V=0) 13 0.107234D+01 0.030332 0.069843 Vib (V=0) 14 0.105684D+01 0.024007 0.055279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.100060D+07 6.000262 13.816114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070158 0.000040668 0.000003864 2 6 0.000007511 -0.000000383 -0.000010611 3 6 0.000008278 -0.000036314 -0.000010094 4 6 -0.000005558 -0.000020622 -0.000006382 5 6 -0.000008479 -0.000006186 -0.000010908 6 6 0.000018716 0.000012208 -0.000012293 7 1 -0.000010286 0.000032427 -0.000002141 8 1 -0.000006485 -0.000006131 -0.000015767 9 1 0.000004965 -0.000045747 -0.000015324 10 1 0.000010378 -0.000053232 -0.000008815 11 6 0.000022084 -0.000016032 0.000041491 12 8 0.000007999 -0.000028899 -0.000003857 13 8 -0.000021507 0.000004408 -0.000026450 14 1 0.000000039 0.000004062 0.000004751 15 1 0.000004704 0.000017357 -0.000022722 16 7 0.000038755 0.000003907 0.000067857 17 8 -0.000008419 0.000055189 -0.000018113 18 8 0.000007464 0.000043319 0.000045515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070158 RMS 0.000025639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038743 RMS 0.000007889 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 --- 0.00144 0.00361 0.00821 0.01077 0.01397 Eigenvalues --- 0.01658 0.01882 0.02113 0.02244 0.02373 Eigenvalues --- 0.03191 0.03307 0.04666 0.05006 0.06647 Eigenvalues --- 0.07740 0.10996 0.11379 0.12217 0.12700 Eigenvalues --- 0.14374 0.14673 0.16177 0.17580 0.18225 Eigenvalues --- 0.19164 0.19693 0.20219 0.22779 0.23531 Eigenvalues --- 0.28869 0.29735 0.31851 0.33894 0.35695 Eigenvalues --- 0.36094 0.36283 0.36353 0.36578 0.36619 Eigenvalues --- 0.40927 0.43340 0.46460 0.50461 0.53749 Eigenvalues --- 0.58682 0.80229 0.86047 Angle between quadratic step and forces= 75.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052448 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80120 -0.00000 0.00000 0.00001 0.00001 2.80120 R2 2.78605 0.00002 0.00000 0.00015 0.00015 2.78620 R3 2.09170 0.00000 0.00000 0.00000 0.00000 2.09171 R4 2.94485 -0.00003 0.00000 -0.00039 -0.00039 2.94446 R5 2.56509 0.00000 0.00000 -0.00001 -0.00001 2.56508 R6 2.84013 0.00001 0.00000 0.00002 0.00002 2.84016 R7 2.67643 -0.00001 0.00000 -0.00001 -0.00001 2.67642 R8 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04353 R9 2.64856 0.00000 0.00000 0.00000 0.00000 2.64856 R10 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R11 2.57656 -0.00001 0.00000 -0.00003 -0.00003 2.57654 R12 2.04227 -0.00000 0.00000 0.00000 0.00000 2.04227 R13 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634 R14 2.27295 -0.00001 0.00000 -0.00002 -0.00002 2.27292 R15 2.51830 0.00002 0.00000 0.00008 0.00008 2.51838 R16 1.83862 0.00000 0.00000 0.00000 0.00000 1.83862 R17 2.28668 0.00004 0.00000 0.00008 0.00008 2.28676 R18 2.28992 0.00002 0.00000 0.00005 0.00005 2.28997 A1 2.04579 0.00000 0.00000 -0.00004 -0.00004 2.04575 A2 1.85656 0.00000 0.00000 0.00009 0.00009 1.85665 A3 1.99755 0.00000 0.00000 0.00004 0.00004 1.99758 A4 1.84130 -0.00001 0.00000 -0.00028 -0.00028 1.84102 A5 1.90036 -0.00001 0.00000 -0.00009 -0.00009 1.90027 A6 1.79760 0.00001 0.00000 0.00032 0.00032 1.79792 A7 2.08490 -0.00000 0.00000 0.00002 0.00002 2.08492 A8 2.11351 0.00000 0.00000 -0.00001 -0.00001 2.11351 A9 2.08094 -0.00000 0.00000 -0.00002 -0.00002 2.08092 A10 2.09862 0.00000 0.00000 0.00002 0.00002 2.09864 A11 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A12 2.09122 -0.00000 0.00000 -0.00002 -0.00002 2.09120 A13 2.14351 0.00000 0.00000 0.00001 0.00001 2.14352 A14 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 A15 2.07540 -0.00000 0.00000 -0.00001 -0.00001 2.07539 A16 2.07704 0.00000 0.00000 -0.00000 -0.00000 2.07703 A17 2.09777 0.00000 0.00000 0.00003 0.00003 2.09780 A18 2.10678 -0.00000 0.00000 -0.00002 -0.00002 2.10676 A19 2.10792 -0.00000 0.00000 0.00002 0.00002 2.10794 A20 2.04716 -0.00000 0.00000 -0.00004 -0.00004 2.04712 A21 2.12796 0.00000 0.00000 0.00002 0.00002 2.12798 A22 2.13723 0.00001 0.00000 0.00006 0.00006 2.13729 A23 1.94523 -0.00000 0.00000 -0.00003 -0.00003 1.94520 A24 2.20057 -0.00000 0.00000 -0.00003 -0.00003 2.20054 A25 1.91408 -0.00001 0.00000 -0.00006 -0.00006 1.91402 A26 2.01663 -0.00000 0.00000 0.00005 0.00005 2.01668 A27 2.04228 0.00000 0.00000 0.00001 0.00001 2.04228 A28 2.22408 -0.00000 0.00000 -0.00006 -0.00006 2.22402 D1 -0.11426 0.00000 0.00000 0.00011 0.00011 -0.11414 D2 3.12202 0.00000 0.00000 0.00013 0.00013 3.12215 D3 1.93936 -0.00001 0.00000 -0.00021 -0.00021 1.93915 D4 -1.10755 -0.00001 0.00000 -0.00019 -0.00019 -1.10774 D5 -2.37126 0.00001 0.00000 0.00026 0.00026 -2.37100 D6 0.86502 0.00001 0.00000 0.00028 0.00028 0.86529 D7 0.14747 -0.00000 0.00000 -0.00026 -0.00026 0.14721 D8 -3.01186 -0.00000 0.00000 -0.00030 -0.00030 -3.01216 D9 -1.91437 0.00000 0.00000 -0.00014 -0.00014 -1.91451 D10 1.20949 0.00000 0.00000 -0.00019 -0.00019 1.20930 D11 2.44954 -0.00000 0.00000 -0.00034 -0.00034 2.44920 D12 -0.70979 -0.00000 0.00000 -0.00039 -0.00039 -0.71018 D13 -2.93966 -0.00001 0.00000 0.00091 0.00091 -2.93875 D14 0.22201 0.00000 0.00000 0.00112 0.00112 0.22314 D15 1.01608 -0.00000 0.00000 0.00102 0.00102 1.01710 D16 -2.10544 0.00000 0.00000 0.00124 0.00124 -2.10419 D17 -0.93240 0.00000 0.00000 0.00123 0.00123 -0.93118 D18 2.22927 0.00001 0.00000 0.00145 0.00145 2.23071 D19 0.04845 0.00000 0.00000 0.00019 0.00019 0.04864 D20 -3.08748 0.00000 0.00000 0.00008 0.00008 -3.08740 D21 3.09714 0.00000 0.00000 0.00018 0.00018 3.09732 D22 -0.03879 -0.00000 0.00000 0.00007 0.00007 -0.03873 D23 -2.76055 0.00000 0.00000 -0.00084 -0.00084 -2.76139 D24 0.39903 -0.00000 0.00000 -0.00099 -0.00099 0.39804 D25 0.47552 0.00000 0.00000 -0.00082 -0.00082 0.47469 D26 -2.64809 -0.00000 0.00000 -0.00098 -0.00098 -2.64907 D27 -0.00863 -0.00000 0.00000 -0.00038 -0.00038 -0.00900 D28 3.11548 -0.00000 0.00000 -0.00026 -0.00026 3.11522 D29 3.12731 -0.00000 0.00000 -0.00026 -0.00026 3.12704 D30 -0.03177 -0.00000 0.00000 -0.00015 -0.00015 -0.03192 D31 0.04016 0.00000 0.00000 0.00022 0.00022 0.04038 D32 3.12145 0.00000 0.00000 0.00027 0.00027 3.12172 D33 -3.08385 -0.00000 0.00000 0.00011 0.00011 -3.08374 D34 -0.00255 0.00000 0.00000 0.00015 0.00015 -0.00240 D35 -0.11101 0.00000 0.00000 0.00010 0.00010 -0.11091 D36 3.04916 0.00000 0.00000 0.00014 0.00014 3.04930 D37 3.09120 0.00000 0.00000 0.00005 0.00005 3.09125 D38 -0.03182 0.00000 0.00000 0.00010 0.00010 -0.03172 D39 3.14090 0.00000 0.00000 -0.00010 -0.00010 3.14080 D40 0.01809 -0.00001 0.00000 -0.00027 -0.00027 0.01782 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-3.326685D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4744 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1069 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5581 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5029 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4016 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3634 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2028 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3327 -DE/DX = 0.0 ! ! R16 R(13,14) 0.973 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2101 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2127 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.3782 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.453 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.4826 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.8775 -DE/DX = 0.0 ! ! A6 A(15,1,16) 103.0134 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4574 -DE/DX = 0.0 ! ! A8 A(1,2,11) 121.0952 -DE/DX = 0.0 ! ! A9 A(3,2,11) 119.2279 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2431 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.9393 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.8168 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8147 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.2667 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9113 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0053 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.1949 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7084 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7761 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2913 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9245 -DE/DX = 0.0 ! ! A22 A(2,11,12) 122.4578 -DE/DX = 0.0 ! ! A23 A(2,11,13) 111.4516 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.0817 -DE/DX = 0.0 ! ! A25 A(11,13,14) 109.6653 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.5471 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.0142 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.4267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.54 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.886 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 111.1051 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -63.4689 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -135.8484 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 49.5776 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.4346 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.5841 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -109.6936 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 69.2877 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 140.3286 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -40.6901 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -168.3781 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 12.7848 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 58.2757 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.5613 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -53.3525 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 127.8104 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 2.7871 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.8948 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4631 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -2.2188 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) -158.216 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) 22.8059 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) 27.1978 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) -151.7803 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.5159 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.489 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 179.1664 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -1.8287 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 2.3135 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.8613 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.6853 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.1376 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.3546 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 174.712 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 177.1158 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -1.8175 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) 179.9544 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) 1.0213 -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 0.380486D+01 0.967099D+01 0.322590D+02 x 0.338171D+01 0.859545D+01 0.286713D+02 y -0.172630D+01 -0.438782D+01 -0.146362D+02 z -0.246724D+00 -0.627109D+00 -0.209181D+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 0.138379D+03 0.205057D+02 0.228156D+02 aniso 0.843878D+02 0.125050D+02 0.139137D+02 xx 0.167672D+03 0.248465D+02 0.276454D+02 yx -0.887984D+01 -0.131586D+01 -0.146409D+01 yy 0.831193D+02 0.123170D+02 0.137045D+02 zx -0.189987D+00 -0.281531D-01 -0.313246D-01 zy -0.137320D+01 -0.203487D+00 -0.226410D+00 zz 0.164345D+03 0.243535D+02 0.270969D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09287616 0.01480000 -0.03389291 6 -2.43500044 1.20729372 -0.21965352 6 -3.27469987 2.68912386 1.69835553 6 -1.70355141 3.18178913 3.80834616 6 0.73715402 2.18094388 4.04524859 6 1.68750740 0.73959879 2.13264865 1 3.61581082 0.05486253 2.14911007 1 1.88098455 2.63790326 5.67427082 1 -2.41719189 4.41046623 5.28298473 1 -5.15348766 3.48929559 1.62159271 6 -4.17659458 0.62359869 -2.38586918 8 -5.86055014 2.01816820 -3.00696381 8 -3.62392875 -1.59579006 -3.43977708 1 -4.77889526 -1.92442669 -4.83210315 1 -0.23846019 -2.03954682 0.17848313 7 1.70021202 0.17524419 -2.49618258 8 3.58034157 -1.12578128 -2.53292788 8 0.96288575 1.60204569 -4.12845638 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.380486D+01 0.967099D+01 0.322590D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.380486D+01 0.967099D+01 0.322590D+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 0.138379D+03 0.205057D+02 0.228156D+02 aniso 0.843878D+02 0.125050D+02 0.139137D+02 xx 0.149238D+03 0.221148D+02 0.246060D+02 yx -0.290768D+02 -0.430874D+01 -0.479412D+01 yy 0.108544D+03 0.160845D+02 0.178964D+02 zx 0.132097D+02 0.195748D+01 0.217799D+01 zy 0.258790D+02 0.383487D+01 0.426687D+01 zz 0.157356D+03 0.233177D+02 0.259444D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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) ortho arenium nitration of benzoic acid 1 (H2O)\\1,1\C,-0.0049317161,0.0354385256,-0.0389656814\C,-0.02790711 4,-0.0046616934,1.4426436616\C,1.1433186783,-0.0452334466,2.127538224\ C,2.3772265365,0.0100088618,1.4344694329\C,2.4608241654,0.0970304917,0 .0381175074\C,1.3104732721,0.1782613068,-0.6892859007\H,1.3204190902,0 .3317405606,-1.7611821177\H,3.4252589502,0.1555054993,-0.4460413274\H, 3.2925156817,0.0001783809,2.014508813\H,1.1354213589,-0.1252966699,3.2 059303895\C,-1.3230368228,-0.1228656434,2.1959511762\O,-1.4353031718,0 .2175225194,3.3440976906\O,-2.2797417785,-0.6596401311,1.4393224399\H, -3.1044855536,-0.724527648,1.9514061834\H,-0.4010500738,-0.9389693626, -0.3836513319\N,-0.9943209596,1.0596059749,-0.6719245001\O,-1.15398811 76,0.9605299448,-1.8673042545\O,-1.497029752,1.8720826617,0.073434164\ \Version=ES64L-G16RevC.01\State=1-A\HF=-625.871625\RMSD=3.848e-09\RMSF =2.564e-05\ZeroPoint=0.1272137\Thermal=0.1375434\ETot=-625.7340816\HTo t=-625.7331374\GTot=-625.781423\Dipole=3.3817113,-1.7263032,-0.2467235 \DipoleDeriv=-0.5735336,0.1971749,-0.3826999,-0.1397246,-0.0989099,-0. 0032162,-0.2306579,0.0436359,-0.2009569,0.2580685,0.0616125,-0.1306633 ,0.2205309,0.0127647,0.0172213,0.5899317,-0.0399981,0.0740053,-1.34496 84,-0.0447522,0.5149347,-0.0166458,-0.0001277,-0.037154,0.0062279,0.02 26079,0.1501125,0.9580736,0.0388034,-0.2785195,0.052965,0.171179,-0.06 6962,-0.3510646,-0.1084765,1.1255089,0.1009083,0.1229067,-0.876638,-0. 0635747,-0.0497493,0.1057611,-0.087765,0.143823,-1.281681,0.3882916,-0 .120445,1.0194976,0.1100682,0.0050157,0.1306244,-0.049001,0.040658,0.2 877348,0.1313919,-0.0102864,-0.003314,0.0186452,0.1313493,-0.0270025,- 0.0033147,-0.000981,0.1780216,0.0950706,0.0034973,0.0130342,-0.0211369 ,0.181121,-0.002812,0.0144854,0.0139375,0.1076717,0.1234425,-0.0031069 ,-0.0078416,0.0407186,0.1160211,0.0014623,-0.0106193,0.0006068,0.14038 85,0.1390815,0.0020649,0.015081,-0.0617956,0.1742731,0.0123743,0.00108 48,0.0091469,0.1126165,2.1544243,0.5066848,-0.1611122,0.5427461,0.7319 239,0.4039117,0.0402479,0.5135682,1.9135842,-0.9219473,-0.0518864,0.37 30521,-0.1596574,-0.5241622,-0.1976413,0.1112982,-0.2895281,-1.4223265 ,-1.407456,-0.4599872,-0.3789097,-0.4448127,-0.6096767,-0.1917804,-0.2 882201,-0.2048205,-0.7720837,0.5096826,0.0389834,0.0247289,0.0602865,0 .4220187,-0.0340431,0.0149021,-0.0317871,0.3049366,0.2465994,-0.024704 8,0.0099534,0.1119949,0.2984554,0.087779,-0.0357365,0.0147917,0.238105 2,1.3509202,-0.8438692,0.4543446,-1.0589021,1.3579112,0.080651,0.55523 66,0.2741538,2.5672544,-0.5438445,0.165693,-0.3487856,0.2253662,-0.466 5614,0.0321915,-0.3236768,-0.1571986,-1.5840594,-0.6642052,0.4216173,0 .1438571,0.5829281,-0.8528459,-0.3113653,0.0466413,-0.2441397,-0.93883 28\Polar=167.6724247,-8.8798407,83.1193299,-0.1899866,-1.3731967,164.3 454039\Quadrupole=16.129476,-8.42195,-7.7075259,2.888444,-2.1473723,-0 .7664208\PG=C01 [X(C7H6N1O4)]\NImag=0\\0.43878234,0.06186185,0.3824994 7,-0.05186918,0.04500614,0.52343790,-0.09348129,0.00965611,0.01051948, 0.68565950,0.00087143,-0.07237249,0.00294128,0.01451811,0.17653418,0.0 2074541,0.00865907,-0.20255872,0.08407832,-0.01277400,0.58782660,-0.00 380035,-0.01460264,-0.01721658,-0.32444946,0.01538001,-0.12188767,0.67 689298,0.00214594,0.01592939,-0.00104851,0.00865652,-0.06355489,0.0089 7111,0.00365823,0.13076013,-0.02908820,0.00822691,-0.01831881,-0.15023 341,0.00802558,-0.21033496,0.04633557,-0.04690714,0.74953175,-0.000980 96,0.00384394,-0.00054393,-0.05372772,-0.00320120,-0.00480248,-0.24783 077,-0.00904736,0.09906940,0.68291330,-0.00002121,-0.01293929,-0.00177 613,-0.00235969,0.00434949,-0.00531163,-0.00230870,-0.06561606,0.00988 147,0.00682344,0.16638799,0.00465720,-0.00286105,0.00109818,0.00781102 ,0.00140930,0.03867554,0.04585592,0.00812420,-0.17395903,0.04311660,-0 .02918568,0.66994033,-0.03931942,0.00087504,-0.01603296,-0.00290064,-0 .00030581,-0.01395927,0.02343666,-0.00168034,0.03839270,-0.13492848,-0 .00574584,0.04623048,0.77447261,-0.00187417,0.01695464,-0.00103758,-0. 00082777,-0.00245423,0.00265728,-0.00355132,0.00622857,-0.00068975,-0. 00124616,-0.06670996,0.01417977,0.00520000,0.12733771,-0.00424234,-0.0 0981742,0.00463495,-0.00816408,0.00086123,-0.01872139,0.04482735,0.002 92842,-0.01497282,-0.00801820,0.01302565,-0.31823700,-0.02041982,-0.04 273926,0.65683949,-0.17452239,-0.00189447,0.07381096,0.00289900,-0.004 60144,0.02278637,-0.02378334,-0.00079743,-0.00556195,0.02376078,0.0044 3645,-0.04839753,-0.33284097,0.00971566,-0.09832784,0.63281139,-0.0103 4331,-0.06590519,0.01458658,-0.00081220,0.00346502,-0.00199110,0.00057 145,-0.00480870,-0.00059690,0.00391988,0.00290424,0.00071363,0.0206555 3,-0.06811564,0.02146849,-0.01161743,0.18130964,0.05503917,0.01543362, -0.12866807,0.03336877,0.00621064,-0.02252370,0.00298901,-0.00077330,0 .00019812,-0.03226494,0.00417762,-0.03794638,-0.13997829,0.01632693,-0 .19165464,0.08500048,-0.07761477,0.71074114,0.00104059,-0.00253195,0.0 2756989,-0.00593675,-0.00064219,-0.00001058,0.00091086,0.00007058,-0.0 0009391,-0.00544849,0.00009121,-0.00169689,0.00554474,0.00399934,-0.02 774869,-0.05758561,-0.00124827,0.00422041,0.05697415,-0.00140803,0.001 11313,0.00627520,-0.00031153,0.00179907,-0.00242382,0.00070887,-0.0012 8329,0.00062765,-0.00031210,0.00864272,0.00262304,-0.00316785,0.013357 96,-0.00023508,0.00361059,-0.05106068,0.04136073,0.00085095,0.03142793 ,0.00038536,0.00045244,-0.00728023,0.00145726,0.00089181,0.00148980,-0 .00135195,-0.00011656,0.00020607,-0.00124100,0.00153666,-0.00118785,0. 00211863,0.00195437,-0.00636866,0.00305973,0.04291838,-0.34159425,-0.0 0344174,-0.04749812,0.35486751,-0.00077981,0.00086676,-0.00291393,0.00 023748,0.00009293,-0.00043049,0.00110571,-0.00017271,-0.00125332,0.005 40410,0.00014588,-0.00200488,-0.29051387,-0.01409102,0.11683806,-0.020 05556,-0.00168320,0.01109062,0.00108256,-0.00001718,0.00019490,0.30345 415,0.00056566,0.00880289,0.00072044,0.00003878,-0.00072030,0.00072100 ,-0.00038222,0.00633276,0.00079104,-0.00207339,0.00364141,0.00074515,- 0.01470541,-0.04213874,0.00945666,0.00109357,0.00402112,-0.00093132,0. 00009300,-0.00478753,-0.00083064,0.01505121,0.02858422,-0.00278291,0.0 0192190,-0.00174076,-0.00061926,-0.00003446,-0.00058764,-0.00123049,0. 00047483,-0.00459254,0.02868670,0.00200473,-0.01196267,0.11659836,0.00 827201,-0.11570247,-0.01962025,-0.00119218,0.01176714,0.00032585,-0.00 060506,0.00065135,-0.12192407,-0.01008024,0.12062713,0.00061365,0.0003 8179,0.00070681,-0.00375060,-0.00043790,0.00256210,-0.01627270,0.00029 797,-0.01434208,-0.26465554,0.00161390,-0.12856038,0.00805159,-0.00000 425,0.00368727,0.00023642,-0.00037520,0.00143527,0.00029648,-0.0000748 4,0.00026640,0.00055806,0.00016655,-0.00002821,0.27456647,-0.00057726, -0.00056630,-0.00014278,0.00101220,0.00497772,0.00165816,-0.00252324,0 .01295580,0.00061957,0.00238380,-0.05470024,0.00151204,0.00017240,0.01 415043,0.00159635,0.00125267,0.00727625,-0.00020303,-0.00022009,-0.002 69643,-0.00020847,0.00013367,-0.00313226,-0.00023069,-0.00158234,0.026 23585,0.00063285,0.00008817,-0.00003178,0.00368659,0.00018962,-0.00153 005,0.01527237,0.00031494,0.01272871,-0.12846008,0.00200663,-0.1440364 2,-0.02591490,0.00029247,-0.01030973,0.00006886,0.00082007,-0.00605814 ,-0.00119282,0.00012649,-0.00031915,0.00002870,-0.00030313,0.00104821, 0.13538908,-0.00335952,0.14737210,-0.00394827,0.00125278,-0.00035093,0 .00347118,0.00221447,-0.02959621,-0.05759690,-0.00202833,0.00006470,0. 00198858,-0.00230607,0.02988310,-0.00438751,-0.00023928,0.00157862,-0. 00111179,0.00002260,-0.00007306,0.00014972,0.00006408,-0.00000491,0.00 018300,-0.00009212,0.00116171,0.00102497,0.00020158,-0.00014306,0.0592 5746,-0.00018636,0.00917595,0.00240916,-0.00166983,0.00545432,0.001362 00,-0.00106992,-0.04466436,0.02264964,0.00037499,0.00403819,0.00087203 ,0.00043817,0.00478011,0.00011294,0.00015508,-0.00043242,0.00006197,0. 00004976,-0.00045851,-0.00015102,0.00004750,-0.00014280,-0.00002064,0. 00014394,-0.00234204,-0.00006255,0.00163986,0.02969763,-0.00136635,0.0 0073683,0.00069748,-0.00138638,0.00092951,-0.01092693,-0.00042180,0.02 312203,-0.34574792,-0.00018512,0.00094279,-0.00818756,0.00142648,0.000 52583,0.00114554,0.00002853,-0.00007421,0.00046588,-0.00000403,-0.0000 5448,-0.00005090,-0.00019138,0.00003092,-0.00024700,-0.00011720,-0.000 41229,0.00077015,-0.00001798,-0.02509709,0.36251720,0.00949999,0.00439 907,0.00455654,-0.16191160,-0.00813716,0.03601830,-0.01815761,-0.00458 277,0.00634384,-0.01226266,-0.00118825,0.00940218,-0.00745825,0.001454 75,-0.01169705,0.01045375,0.00091336,-0.00476706,0.00122982,-0.0002729 0,-0.00001718,-0.00012730,0.00017515,-0.00016911,0.00000257,-0.0003079 3,0.00029876,-0.00048826,0.00131294,0.00095334,0.55019280,-0.00044313, -0.00104614,-0.00461844,-0.01567994,-0.08077603,0.02106492,0.00613260, 0.01168568,-0.00221929,-0.00134270,0.01044416,0.00407917,-0.00137522,- 0.00093165,-0.00249660,0.00120404,0.00165097,0.00153842,-0.00028465,0. 00332478,0.00036069,0.00002320,-0.00098651,-0.00010854,0.00008064,-0.0 0263962,-0.00028441,-0.00051113,-0.00557098,-0.00077365,0.07908505,0.2 7738999,0.02260357,-0.00031472,-0.01618114,0.02294653,0.00711125,-0.09 676174,-0.00835335,0.00165870,0.01981829,-0.00178895,0.00136494,-0.006 38844,0.00220780,-0.00051373,0.00360951,-0.00517824,-0.00046975,-0.003 87377,0.00061296,0.00075639,-0.00006749,0.00003772,-0.00003639,-0.0000 0413,-0.00132139,-0.00052578,0.00084447,-0.00244782,-0.00159171,-0.001 29782,-0.04662317,0.18941294,0.87928687,-0.00641867,-0.00139679,0.0012 5738,0.00237331,0.00703082,0.03834137,-0.00705801,0.00086567,0.0019346 8,0.00496147,-0.00014719,-0.00383502,0.00221665,-0.00036689,0.00409402 ,-0.00246500,-0.00040906,0.00229692,-0.00061914,-0.00038896,-0.0000820 1,0.00002371,0.00001372,0.00013449,-0.00000965,0.00028383,-0.00000817, 0.00073013,0.00008723,0.00119667,-0.11383876,0.01312388,0.07042267,0.0 9898199,0.00138938,0.00183646,0.00219278,0.00586941,0.01697136,-0.0129 8539,-0.00429120,-0.00126719,-0.00003491,0.00103464,-0.00094531,-0.001 65338,0.00072415,-0.00000584,0.00118357,-0.00105879,-0.00009719,-0.000 95094,0.00026579,-0.00077843,-0.00015149,0.00001743,0.00010811,0.00005 428,0.00006649,0.00046649,0.00000062,-0.00021177,0.00036346,0.00045395 ,0.01207569,-0.11975353,-0.16104970,-0.00317797,0.09988868,0.00677432, 0.00207331,0.00076629,0.02729424,-0.01407252,-0.04413928,-0.00170884,- 0.00005320,-0.00414963,-0.00238400,0.00068228,0.00355413,-0.00180402,0 .00012754,-0.00263139,0.00130156,0.00072527,-0.00196549,0.00073589,0.0 0043625,0.00000850,0.00002579,-0.00009002,0.00007189,0.00030301,-0.000 33425,-0.00018936,0.00115129,-0.00014862,0.00088716,0.07074457,-0.1632 9769,-0.64236031,-0.06506688,0.21885939,0.75925172,-0.00177675,-0.0009 5853,-0.00018903,-0.04395620,-0.02057816,-0.01675905,-0.00909250,0.000 37686,0.00709643,0.00267427,0.00193465,-0.00606963,0.00277412,-0.00064 731,0.00472048,-0.00427984,-0.00064896,0.00027060,-0.00026138,0.000309 70,-0.00009174,0.00005320,-0.00010336,0.00013608,-0.00051377,-0.000191 88,0.00038673,0.00073737,-0.00109527,0.00003730,-0.21718654,-0.0708037 4,-0.06674222,0.01505946,-0.01810519,-0.04334331,0.59984928,0.00010327 ,0.00025275,0.00043277,-0.01060419,0.00545223,-0.00614108,-0.00313411, 0.00043772,0.00208344,0.00121051,-0.00013341,-0.00224557,0.00096656,-0 .00028677,0.00166727,-0.00145226,-0.00030401,-0.00022564,0.00002567,-0 .00016713,-0.00007175,0.00001231,0.00005887,0.00005370,-0.00009550,0.0 0013715,0.00013615,0.00060180,-0.00009581,0.00004575,-0.06030141,-0.09 393443,-0.04736335,-0.02056689,0.00641678,-0.04552029,0.12858990,0.105 79894,0.00034570,0.00014847,0.00000979,0.00893447,0.00326496,0.0103927 1,0.00191944,-0.00042261,-0.00175672,0.00092214,-0.00044462,0.00023032 ,0.00053840,-0.00012091,0.00056987,-0.00066669,0.00021493,0.00054575,- 0.00001480,-0.00017780,-0.00001503,0.00002856,-0.00002976,0.00005177,0 .00018355,0.00030453,-0.00011129,0.00063253,0.00002283,0.00018123,-0.0 3938098,-0.03943390,-0.15258010,-0.05236434,-0.04768040,-0.06811773,-0 .10480806,0.08353891,0.38763511,0.00038621,0.00034871,-0.00036922,-0.0 0182879,-0.00312400,-0.00280511,0.00053896,-0.00010173,0.00049045,-0.0 0057439,0.00024565,0.00023267,-0.00010721,0.00005721,-0.00034583,0.000 14839,0.00018510,0.00000321,0.00003956,0.00001034,0.00001304,0.0000113 6,-0.00002680,0.00000579,-0.00003043,-0.00008697,0.00003435,-0.0000973 7,-0.00003838,-0.00006759,-0.04256468,-0.00895296,0.01275428,0.0071207 2,0.00538821,0.00550145,-0.34238151,-0.03337569,0.18220801,0.37937478, 0.00039513,-0.00032593,-0.00047288,-0.00347991,0.00332911,-0.00351162, -0.00024806,-0.00027158,0.00078930,-0.00059194,-0.00038036,-0.00006729 ,-0.00012533,0.00007639,-0.00036072,0.00040682,0.00010677,0.00007094,0 .00000415,-0.00004232,0.00000862,-0.00000429,0.00000542,0.00000472,-0. 00006450,0.00007522,0.00007167,-0.00000309,0.00020694,-0.00005374,-0.0 2220740,0.00002796,0.01055138,0.00423189,-0.00279971,0.00173950,-0.017 58921,-0.02024815,-0.00238819,0.03932922,0.02027330,0.00004429,0.00004 853,-0.00010488,-0.00241420,-0.00301519,-0.00105393,-0.00079154,0.0004 5450,0.00046970,0.00019145,0.00038551,-0.00042266,0.00028393,-0.000060 31,0.00041207,-0.00048903,0.00007208,0.00011247,-0.00000158,0.00007355 ,-0.00000476,0.00001573,-0.00003951,0.00001833,-0.00004019,-0.00013682 ,0.00001124,-0.00000603,-0.00019266,0.00001858,-0.02742794,-0.00313705 ,0.01938706,0.00301413,0.00134873,-0.00319285,0.22594769,0.01111760,-0 .17584577,-0.19806341,-0.00668340,0.15975631,-0.06292389,-0.09362748,- 0.02896456,0.00138810,0.00058122,-0.00135657,0.00063815,0.00086401,0.0 0042431,-0.00051761,-0.00108665,0.00249693,-0.00325876,0.00206892,-0.0 0169353,-0.01358706,-0.02428817,-0.00634383,0.00075548,0.00203303,0.00 063590,-0.00021718,0.00118961,0.00002631,-0.00002389,-0.00001766,0.000 04432,0.00010859,-0.00026081,-0.00005485,0.00147540,-0.00001637,0.0004 9636,-0.00031415,-0.00005887,-0.00022438,-0.00085217,-0.00029394,0.000 11892,-0.00014055,0.00002017,-0.00027620,0.07812192,-0.07609098,-0.210 82935,-0.06473434,-0.00437390,-0.00069561,-0.00820033,0.00581219,-0.00 113591,-0.00086227,-0.00121426,0.00067014,0.00068311,0.00116094,-0.001 39437,0.00393249,-0.01099345,-0.00580444,-0.00088505,-0.00028967,0.000 94204,0.00019293,-0.00007671,0.00005114,-0.00016067,-0.00014004,-0.000 01035,-0.00005773,-0.00020386,-0.00029519,-0.00001471,-0.00044708,0.00 086452,-0.00025272,-0.00005236,-0.00013215,0.00008687,-0.00074896,-0.0 0036109,0.00057398,0.00015180,0.00018020,0.00008303,0.08660409,0.24478 018,-0.02781175,-0.07388379,-0.05882320,-0.00941283,-0.02594710,-0.013 64411,-0.00608747,0.00124055,-0.00215005,0.00412951,-0.00012150,-0.005 89223,0.00382196,-0.00108165,0.00430822,0.00232183,0.01127699,0.002557 71,-0.00027844,-0.00077308,-0.00002047,0.00006683,-0.00076229,0.000025 70,0.00005775,0.00016894,-0.00008578,-0.00034930,0.00151754,-0.0000674 9,0.00119213,0.00187163,-0.00116526,-0.00091497,-0.00035871,0.00174215 ,-0.00050485,-0.00002187,-0.00003387,0.00029919,0.00022336,0.00027073, 0.03383264,0.07281477,0.07228962,-0.05433090,-0.01313554,0.02271346,0. 00129363,-0.00831398,-0.02041847,0.00608531,0.00250373,0.00267050,-0.0 0097315,-0.00030762,-0.00083628,0.00169981,0.00082877,0.01087680,-0.04 855356,0.02237208,-0.00933464,0.00159079,-0.00243340,-0.00069355,-0.00 021858,-0.00077025,-0.00058601,-0.00021884,-0.00013599,-0.00014361,0.0 0062362,0.00062565,0.00034074,0.00720874,-0.00074326,0.00099910,-0.002 81714,0.00023262,0.00180904,-0.00301107,0.00003373,-0.00039554,-0.0000 8685,-0.00000292,0.00000932,0.00277237,-0.00096929,0.00175473,0.371845 61,-0.02732274,-0.05431424,-0.00938177,-0.00832908,0.00376405,0.012526 59,0.00175663,-0.00291345,-0.00458116,-0.00252953,0.00037941,0.0063067 7,-0.00968971,-0.00230540,-0.00663128,0.01912536,0.00419967,-0.0113345 9,0.00014041,0.00098999,0.00015931,-0.00089159,-0.00046019,-0.00121724 ,0.00012620,0.00009190,0.00005939,-0.00109982,0.00039668,-0.00056150,- 0.00786391,0.00210641,0.00081848,0.00303913,-0.00070846,-0.00279403,0. 00290250,-0.00220844,0.00207955,-0.00000991,-0.00001984,-0.00036375,0. 02834755,-0.03146797,0.01342299,-0.17102887,0.48643205,0.02511568,-0.0 0439454,-0.06606647,-0.02231430,0.01874992,-0.02064380,0.00605338,0.00 223108,-0.00494197,-0.00011795,-0.00009726,-0.00293245,0.00722774,0.00 348402,0.00376121,-0.01451576,-0.01294224,0.01426826,0.00368054,-0.000 65617,-0.00197415,0.00062553,0.00100018,0.00089643,-0.00013393,-0.0005 3221,-0.00030648,-0.00084191,-0.00077043,-0.00017696,0.00053324,-0.000 52337,-0.00812736,-0.00110705,0.00070305,0.00223085,-0.00148182,-0.001 69437,0.00225944,0.00110052,0.00016603,0.00010146,-0.00076595,-0.00179 729,0.00147946,-0.02597762,0.17781617,0.85153036,0.00259385,0.00970618 ,-0.03344522,-0.00392280,0.00541156,0.00335424,-0.00158591,-0.00043243 ,-0.00204406,0.00081397,0.00031725,-0.00050135,0.00017211,0.00057027,- 0.00191211,0.00101322,-0.00050433,-0.00165036,0.00032799,0.00020417,-0 .00127356,-0.00004770,0.00001768,0.00004881,0.00004521,-0.00007353,-0. 00002951,-0.00048155,-0.00051649,-0.00011812,-0.00191926,-0.00026467,0 .00105995,0.00092158,-0.00017071,-0.00101148,0.00081430,0.00037379,-0. 00015435,-0.00012746,-0.00000424,-0.00002864,0.00006622,-0.00076265,-0 .00106178,-0.10581160,0.01840548,-0.07668199,0.07684386,0.01044797,0.0 0718009,0.02396112,0.00619057,-0.00268004,-0.00018750,-0.00105825,0.00 034599,0.00211103,0.00027860,-0.00007877,-0.00114220,0.00141075,0.0002 2604,0.00108318,-0.00051702,-0.00049149,0.00267772,0.00012153,-0.00035 952,0.00053689,0.00019950,0.00010604,0.00023559,-0.00000277,-0.0000610 6,0.00000329,0.00054611,0.00001088,0.00016140,0.00226884,-0.00036691,0 .00005596,-0.00081419,0.00017982,0.00063498,-0.00078517,0.00045470,-0. 00037532,-0.00007782,-0.00002783,0.00004000,-0.00180384,0.00393644,0.0 0090123,0.01950299,-0.10349761,-0.01449063,-0.03571234,0.08783872,-0.0 2497152,0.01509274,-0.04383311,-0.00540839,0.00511612,0.00618495,-0.00 370377,-0.00135307,-0.00276165,0.00258221,0.00090090,-0.00128947,-0.00 128744,-0.00179351,0.00074539,0.00674344,0.00167852,-0.00529639,-0.001 88486,0.00059257,0.00137941,-0.00021784,-0.00023155,-0.00030488,0.0000 2600,0.00032113,0.00015917,-0.00074791,-0.00085387,-0.00010676,-0.0016 7605,-0.00105115,0.00345133,0.00102034,-0.00008362,-0.00143662,0.00117 654,0.00134733,-0.00093699,-0.00038832,-0.00012853,0.00009400,0.002963 93,-0.00345396,-0.00025984,-0.07677745,-0.01500242,-0.52292145,0.08032 415,0.05817914,0.66607175,-0.01063393,0.03495517,0.01076102,-0.0014563 4,0.00324127,0.00413982,0.00001894,-0.00059641,-0.00020565,-0.00061669 ,-0.00013721,0.00221587,-0.00265318,-0.00104673,-0.00405312,0.00746217 ,0.00329015,-0.00130230,-0.00009137,0.00059504,0.00006641,-0.00015333, -0.00025139,-0.00016377,0.00008002,0.00027674,0.00004953,-0.00016296,- 0.00003805,-0.00005225,-0.00414814,0.00076834,-0.00168581,0.00115151,0 .00001067,-0.00009825,0.00134974,-0.00209356,0.00195307,0.00031927,-0. 00006650,0.00003222,-0.00349095,0.00263419,-0.00105520,-0.17709818,0.1 5492189,0.09960164,0.03028395,-0.00019548,0.02222695,0.15983949,0.0404 8655,-0.02544585,-0.01531305,0.00250633,-0.00284296,-0.00409367,-0.000 85033,0.00083941,0.00008578,0.00168883,0.00004566,-0.00409303,0.005191 97,0.00123077,0.00496412,-0.00806794,-0.00791392,0.00506006,-0.0004955 8,0.00003621,0.00001596,0.00034630,0.00065635,0.00062797,-0.00010011,- 0.00021850,-0.00004216,0.00015218,-0.00012206,0.00009266,0.00362396,-0 .00148866,0.00038780,-0.00135587,0.00025666,0.00094523,-0.00185789,-0. 00126990,0.00092536,0.00007801,-0.00016561,0.00000515,-0.00025483,0.00 070178,-0.00048801,0.15174155,-0.30046456,-0.16625195,0.00343500,0.007 28452,-0.05927675,-0.19626812,0.32888067,0.00578870,-0.00661661,0.0129 6257,-0.00014382,0.00014206,-0.00114334,-0.00049959,0.00115404,0.00073 346,0.00110864,0.00002764,-0.00105635,0.00055022,0.00021648,0.00257185 ,-0.00236449,0.00040620,-0.00107565,-0.00077720,-0.00044826,0.00028032 ,-0.00001653,-0.00013054,-0.00001585,-0.00007386,-0.00009488,0.0000441 3,0.00010717,-0.00011951,0.00012614,0.00171564,-0.00038368,0.00241003, -0.00033422,0.00015216,-0.00033003,0.00021786,0.00286099,-0.00247850,- 0.00060346,0.00004086,-0.00002709,-0.00135975,0.00205189,-0.00053129,0 .09398946,-0.16132150,-0.24843639,0.03512539,-0.07438587,-0.09893883,- 0.13243016,0.23644852,0.33490484\\0.00007016,-0.00004067,-0.00000386,- 0.00000751,0.00000038,0.00001061,-0.00000828,0.00003631,0.00001009,0.0 0000556,0.00002062,0.00000638,0.00000848,0.00000619,0.00001091,-0.0000 1872,-0.00001221,0.00001229,0.00001029,-0.00003243,0.00000214,0.000006 49,0.00000613,0.00001577,-0.00000496,0.00004575,0.00001532,-0.00001038 ,0.00005323,0.00000882,-0.00002208,0.00001603,-0.00004149,-0.00000800, 0.00002890,0.00000386,0.00002151,-0.00000441,0.00002645,-0.00000004,-0 .00000406,-0.00000475,-0.00000470,-0.00001736,0.00002272,-0.00003876,- 0.00000391,-0.00006786,0.00000842,-0.00005519,0.00001811,-0.00000746,- 0.00004332,-0.00004551\\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 1 hours 20 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 3.5 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:22:24 2025.