Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262265/Gau-160259.inp" -scrdir="/scratch/webmo-1704971/262265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 160261. 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 2 (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 170.95068 D10 -10.71414 D11 -60. 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) 170.9507 estimate D2E/DX2 ! ! D24 D(1,2,11,13) -10.7141 estimate D2E/DX2 ! ! D25 D(3,2,11,12) 0.0 estimate D2E/DX2 ! ! D26 D(3,2,11,13) 178.3352 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) -60.0 estimate D2E/DX2 ! ! D40 D(12,11,13,14) 118.2449 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 -1.381717 -0.376865 3.364889 13 8 0 -2.342745 -0.130627 1.334738 14 1 0 -2.353341 0.747340 0.915170 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 3.657000 2.366707 2.861948 4.272290 5.110609 13 O 2.699453 2.350920 3.619975 4.751386 4.985298 14 H 2.633299 2.533094 3.818426 4.833326 4.937126 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 4.877878 5.807946 6.167346 4.925780 2.606001 13 O 4.170087 4.783246 6.044778 5.713661 4.018920 14 H 4.028802 4.539521 5.961962 5.820523 4.316990 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 2.865138 0.973126 0.000000 15 H 2.766483 3.856126 2.700131 2.900665 0.000000 16 N 3.069719 4.247524 2.623287 2.060896 2.101435 17 O 4.140385 5.340296 3.501208 2.979128 2.519726 18 O 2.906916 3.944017 2.442383 1.575154 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 0.354648 0.553022 -0.444819 2 6 0 0.025678 -0.835824 -0.050629 3 6 0 1.027897 -1.699164 0.256932 4 6 0 2.373182 -1.252941 0.263573 5 6 0 2.740066 0.061550 -0.052504 6 6 0 1.763049 0.969939 -0.336778 7 1 0 1.985966 2.015421 -0.509584 8 1 0 3.778293 0.359797 -0.018039 9 1 0 3.146118 -1.960238 0.540969 10 1 0 0.809860 -2.731666 0.490300 11 6 0 -1.399000 -1.280748 -0.204843 12 8 0 -1.719672 -2.434244 -0.061291 13 8 0 -2.216646 -0.268440 -0.471209 14 1 0 -2.177310 0.376172 0.256735 15 1 0 0.101765 0.636288 -1.518656 16 7 0 -0.550307 1.640223 0.208465 17 8 0 -0.454634 2.750050 -0.265083 18 8 0 -1.247256 1.293592 1.136763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788293 1.0987131 0.6174220 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 707.6459239558 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 0.354648 0.553022 -0.444819 2 C 2 1.9255 1.100 0.025678 -0.835824 -0.050629 3 C 3 1.9255 1.100 1.027897 -1.699164 0.256932 4 C 4 1.9255 1.100 2.373182 -1.252941 0.263573 5 C 5 1.9255 1.100 2.740066 0.061550 -0.052504 6 C 6 1.9255 1.100 1.763049 0.969939 -0.336778 7 H 7 1.4430 1.100 1.985966 2.015421 -0.509584 8 H 8 1.4430 1.100 3.778293 0.359797 -0.018039 9 H 9 1.4430 1.100 3.146118 -1.960238 0.540969 10 H 10 1.4430 1.100 0.809860 -2.731666 0.490300 11 C 11 1.9255 1.100 -1.399000 -1.280748 -0.204843 12 O 12 1.7500 1.100 -1.719672 -2.434244 -0.061291 13 O 13 1.7500 1.100 -2.216646 -0.268440 -0.471209 14 H 14 1.4430 1.100 -2.177310 0.376172 0.256735 15 H 15 1.4430 1.100 0.101765 0.636288 -1.518656 16 N 16 1.8300 1.100 -0.550307 1.640223 0.208465 17 O 17 1.7500 1.100 -0.454634 2.750050 -0.265083 18 O 18 1.7500 1.100 -1.247256 1.293592 1.136763 ------------------------------------------------------------------------------ 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 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= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1494 1376. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1086 364. Error on total polarization charges = 0.00843 SCF Done: E(RB3LYP) = -625.841167306 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.23849 -19.23517 -19.18960 -19.16964 -14.62797 Alpha occ. eigenvalues -- -10.36115 -10.31911 -10.29789 -10.29599 -10.29285 Alpha occ. eigenvalues -- -10.26310 -10.25820 -1.31760 -1.15984 -1.14346 Alpha occ. eigenvalues -- -1.07563 -0.96525 -0.87823 -0.85617 -0.76879 Alpha occ. eigenvalues -- -0.71972 -0.69008 -0.67129 -0.64273 -0.61940 Alpha occ. eigenvalues -- -0.59792 -0.58981 -0.56852 -0.55036 -0.53221 Alpha occ. eigenvalues -- -0.51446 -0.50792 -0.49687 -0.45708 -0.44009 Alpha occ. eigenvalues -- -0.43361 -0.41152 -0.38763 -0.38159 -0.37680 Alpha occ. eigenvalues -- -0.36737 -0.34772 -0.33628 Alpha virt. eigenvalues -- -0.20854 -0.14726 -0.10713 -0.02340 -0.01427 Alpha virt. eigenvalues -- -0.00523 0.01438 0.01742 0.03392 0.03938 Alpha virt. eigenvalues -- 0.04139 0.04222 0.06321 0.06795 0.07104 Alpha virt. eigenvalues -- 0.07657 0.08162 0.09006 0.10792 0.11011 Alpha virt. eigenvalues -- 0.11857 0.12239 0.12418 0.12887 0.13369 Alpha virt. eigenvalues -- 0.13602 0.14646 0.15170 0.15762 0.16427 Alpha virt. eigenvalues -- 0.16453 0.16959 0.17696 0.18394 0.18905 Alpha virt. eigenvalues -- 0.19463 0.20011 0.20244 0.20419 0.20857 Alpha virt. eigenvalues -- 0.21749 0.22071 0.22907 0.24066 0.24370 Alpha virt. eigenvalues -- 0.24918 0.25458 0.26391 0.26676 0.26843 Alpha virt. eigenvalues -- 0.27369 0.28323 0.28566 0.28970 0.29329 Alpha virt. eigenvalues -- 0.30192 0.30754 0.31746 0.32537 0.33251 Alpha virt. eigenvalues -- 0.33912 0.36164 0.36818 0.38006 0.39296 Alpha virt. eigenvalues -- 0.39866 0.40300 0.40705 0.42911 0.42997 Alpha virt. eigenvalues -- 0.44181 0.45090 0.46565 0.47230 0.48245 Alpha virt. eigenvalues -- 0.49937 0.50064 0.50300 0.51839 0.53542 Alpha virt. eigenvalues -- 0.55521 0.56672 0.57054 0.58658 0.59240 Alpha virt. eigenvalues -- 0.60064 0.61086 0.61477 0.62467 0.63322 Alpha virt. eigenvalues -- 0.63530 0.65204 0.66073 0.67012 0.67996 Alpha virt. eigenvalues -- 0.69395 0.70251 0.70824 0.72568 0.73851 Alpha virt. eigenvalues -- 0.74217 0.74972 0.78526 0.79026 0.79975 Alpha virt. eigenvalues -- 0.80779 0.83215 0.83471 0.85085 0.87836 Alpha virt. eigenvalues -- 0.88304 0.90162 0.94844 0.95196 0.96488 Alpha virt. eigenvalues -- 0.98658 0.99905 1.00476 1.02567 1.03266 Alpha virt. eigenvalues -- 1.05196 1.06569 1.07709 1.08664 1.10125 Alpha virt. eigenvalues -- 1.10531 1.11488 1.12452 1.13277 1.14355 Alpha virt. eigenvalues -- 1.14987 1.16378 1.16569 1.18808 1.20598 Alpha virt. eigenvalues -- 1.22115 1.23187 1.23843 1.24876 1.25720 Alpha virt. eigenvalues -- 1.27689 1.29147 1.29644 1.31030 1.34167 Alpha virt. eigenvalues -- 1.35961 1.36504 1.38992 1.41415 1.43205 Alpha virt. eigenvalues -- 1.43730 1.46940 1.47339 1.49953 1.51384 Alpha virt. eigenvalues -- 1.53920 1.54557 1.56793 1.57268 1.60350 Alpha virt. eigenvalues -- 1.60897 1.62945 1.64145 1.65355 1.67230 Alpha virt. eigenvalues -- 1.68922 1.70871 1.73279 1.75380 1.77386 Alpha virt. eigenvalues -- 1.81004 1.83861 1.84905 1.87990 1.88870 Alpha virt. eigenvalues -- 1.91467 1.97099 2.00930 2.04230 2.08435 Alpha virt. eigenvalues -- 2.09731 2.12944 2.15071 2.18586 2.21519 Alpha virt. eigenvalues -- 2.23030 2.27017 2.29929 2.34549 2.38221 Alpha virt. eigenvalues -- 2.41179 2.47398 2.50004 2.54115 2.55514 Alpha virt. eigenvalues -- 2.56751 2.59770 2.60011 2.61773 2.63332 Alpha virt. eigenvalues -- 2.64372 2.67379 2.70116 2.71375 2.72844 Alpha virt. eigenvalues -- 2.74399 2.77755 2.79918 2.80420 2.86721 Alpha virt. eigenvalues -- 2.90191 2.91870 2.97114 2.98020 3.01766 Alpha virt. eigenvalues -- 3.03372 3.06020 3.10317 3.12123 3.13406 Alpha virt. eigenvalues -- 3.16202 3.19497 3.20501 3.24144 3.26049 Alpha virt. eigenvalues -- 3.26122 3.32684 3.33056 3.36560 3.38586 Alpha virt. eigenvalues -- 3.41860 3.42685 3.43365 3.44720 3.47023 Alpha virt. eigenvalues -- 3.48351 3.49997 3.51170 3.52661 3.56999 Alpha virt. eigenvalues -- 3.58213 3.58968 3.59280 3.62728 3.66700 Alpha virt. eigenvalues -- 3.67371 3.70032 3.71914 3.75304 3.78007 Alpha virt. eigenvalues -- 3.78967 3.82262 3.84763 3.87189 3.89409 Alpha virt. eigenvalues -- 3.90653 3.94898 3.99983 4.04049 4.06822 Alpha virt. eigenvalues -- 4.26854 4.37607 4.45325 4.46372 4.53941 Alpha virt. eigenvalues -- 4.65087 4.72830 4.80502 4.81750 4.90452 Alpha virt. eigenvalues -- 4.93753 5.00174 5.00968 5.02726 5.07601 Alpha virt. eigenvalues -- 5.09196 5.17156 5.25922 5.28314 5.38615 Alpha virt. eigenvalues -- 5.48890 5.86947 5.89985 6.08496 6.28311 Alpha virt. eigenvalues -- 6.68990 6.73248 6.74781 6.75281 6.82220 Alpha virt. eigenvalues -- 6.83653 6.86097 6.90425 6.93268 6.95173 Alpha virt. eigenvalues -- 7.00528 7.02949 7.08099 7.11455 7.15221 Alpha virt. eigenvalues -- 7.19060 7.21446 7.26860 7.31516 7.34936 Alpha virt. eigenvalues -- 23.60644 23.82791 23.86345 23.95456 23.98023 Alpha virt. eigenvalues -- 24.10802 24.19764 35.48186 49.88183 49.92253 Alpha virt. eigenvalues -- 49.97321 50.02284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.470148 -2.650183 -0.309825 -0.965488 0.629798 -3.804366 2 C -2.650183 9.949021 -3.164981 0.488771 -1.349058 1.745338 3 C -0.309825 -3.164981 11.542064 -1.133966 1.272602 -1.641994 4 C -0.965488 0.488771 -1.133966 6.264772 -0.066102 0.783166 5 C 0.629798 -1.349058 1.272602 -0.066102 6.709396 -1.342012 6 C -3.804366 1.745338 -1.641994 0.783166 -1.342012 9.469098 7 H 0.008000 -0.015485 -0.007848 0.011158 -0.024784 0.389767 8 H -0.002316 0.009625 0.002748 -0.045193 0.426521 -0.036727 9 H 0.008588 0.007131 -0.039662 0.405794 -0.038187 0.005787 10 H 0.007717 -0.084279 0.485653 -0.061045 0.019777 -0.004562 11 C -0.795705 0.010180 -0.353466 0.097707 -0.145580 0.180106 12 O -0.017599 -0.030356 -0.085125 0.089538 -0.001652 -0.003147 13 O 0.081647 0.054655 0.047295 -0.015588 0.005409 -0.002059 14 H -0.091108 0.002826 0.029446 -0.000500 0.003000 0.011820 15 H 0.550012 -0.116794 0.035418 -0.012815 0.015864 -0.111026 16 N -0.677758 0.263677 0.081239 -0.013948 -0.012665 0.206962 17 O -0.022571 0.038458 -0.050129 0.008114 0.095028 -0.064071 18 O -0.100551 0.060609 0.003996 0.025997 -0.033459 0.005881 7 8 9 10 11 12 1 C 0.008000 -0.002316 0.008588 0.007717 -0.795705 -0.017599 2 C -0.015485 0.009625 0.007131 -0.084279 0.010180 -0.030356 3 C -0.007848 0.002748 -0.039662 0.485653 -0.353466 -0.085125 4 C 0.011158 -0.045193 0.405794 -0.061045 0.097707 0.089538 5 C -0.024784 0.426521 -0.038187 0.019777 -0.145580 -0.001652 6 C 0.389767 -0.036727 0.005787 -0.004562 0.180106 -0.003147 7 H 0.444390 -0.003963 -0.000142 0.000045 -0.000784 0.000001 8 H -0.003963 0.479857 -0.003849 -0.000142 0.001282 -0.000004 9 H -0.000142 -0.003849 0.464461 -0.003452 0.000644 0.000040 10 H 0.000045 -0.000142 -0.003452 0.468936 -0.017700 0.006648 11 C -0.000784 0.001282 0.000644 -0.017700 5.807426 0.384638 12 O 0.000001 -0.000004 0.000040 0.006648 0.384638 8.140188 13 O 0.000236 -0.000014 0.000027 -0.000078 0.070800 -0.021337 14 H -0.000038 0.000002 -0.000002 0.000010 0.036803 -0.000267 15 H -0.000928 -0.000130 0.000007 -0.000223 -0.021028 0.000485 16 N -0.011124 -0.000186 0.000101 0.000165 0.030807 -0.003246 17 O 0.009214 0.000032 -0.000016 0.000041 -0.005565 -0.000306 18 O -0.000319 0.000068 -0.000027 0.000031 0.118365 0.002106 13 14 15 16 17 18 1 C 0.081647 -0.091108 0.550012 -0.677758 -0.022571 -0.100551 2 C 0.054655 0.002826 -0.116794 0.263677 0.038458 0.060609 3 C 0.047295 0.029446 0.035418 0.081239 -0.050129 0.003996 4 C -0.015588 -0.000500 -0.012815 -0.013948 0.008114 0.025997 5 C 0.005409 0.003000 0.015864 -0.012665 0.095028 -0.033459 6 C -0.002059 0.011820 -0.111026 0.206962 -0.064071 0.005881 7 H 0.000236 -0.000038 -0.000928 -0.011124 0.009214 -0.000319 8 H -0.000014 0.000002 -0.000130 -0.000186 0.000032 0.000068 9 H 0.000027 -0.000002 0.000007 0.000101 -0.000016 -0.000027 10 H -0.000078 0.000010 -0.000223 0.000165 0.000041 0.000031 11 C 0.070800 0.036803 -0.021028 0.030807 -0.005565 0.118365 12 O -0.021337 -0.000267 0.000485 -0.003246 -0.000306 0.002106 13 O 7.966871 0.299284 -0.002448 0.010477 0.000927 -0.092066 14 H 0.299284 0.299356 -0.000951 0.022402 -0.001201 0.063202 15 H -0.002448 -0.000951 0.383552 -0.013587 -0.014286 0.003608 16 N 0.010477 0.022402 -0.013587 6.082823 0.453830 0.281707 17 O 0.000927 -0.001201 -0.014286 0.453830 7.697334 -0.041050 18 O -0.092066 0.063202 0.003608 0.281707 -0.041050 7.950968 Mulliken charges: 1 1 C -0.318440 2 C 0.780845 3 C -0.713466 4 C 0.139628 5 C -0.163894 6 C 0.212040 7 H 0.202603 8 H 0.172388 9 H 0.192756 10 H 0.182457 11 C 0.601070 12 O -0.460606 13 O -0.404042 14 H 0.325914 15 H 0.305272 16 N 0.298323 17 O -0.103783 18 O -0.249067 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013168 2 C 0.780845 3 C -0.531009 4 C 0.332384 5 C 0.008494 6 C 0.414643 11 C 0.601070 12 O -0.460606 13 O -0.078127 16 N 0.298323 17 O -0.103783 18 O -0.249067 Electronic spatial extent (au): = 1746.5423 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.5629 Y= 0.1245 Z= -0.7193 Tot= 11.5859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7935 YY= -64.1994 ZZ= -63.3385 XY= -8.7972 XZ= -0.2256 YZ= -3.8258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6503 YY= -6.7556 ZZ= -5.8947 XY= -8.7972 XZ= -0.2256 YZ= -3.8258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.0834 YYY= 2.5756 ZZZ= -4.3318 XYY= 39.0020 XXY= 6.8230 XXZ= 9.5432 XZZ= -3.0216 YZZ= 1.7883 YYZ= 4.0857 XYZ= -4.1852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.3159 YYYY= -980.5866 ZZZZ= -132.0213 XXXY= -67.5968 XXXZ= -3.7805 YYYX= -54.9051 YYYZ= -12.7576 ZZZX= 0.9166 ZZZY= -2.6610 XXYY= -311.1940 XXZZ= -206.6609 YYZZ= -176.3726 XXYZ= -19.0951 YYXZ= 8.5912 ZZXY= 2.5742 N-N= 7.076459239558D+02 E-N=-2.863854612537D+03 KE= 6.237246092885D+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 0.002627907 0.001765495 -0.001133723 2 6 0.004435783 -0.005614553 -0.000701736 3 6 -0.000426016 0.000016525 -0.000991574 4 6 0.000129431 0.001264517 0.001247292 5 6 -0.001052111 -0.000163389 -0.000808472 6 6 0.001635947 0.001339400 -0.002495759 7 1 0.000496657 -0.000070229 -0.000155569 8 1 -0.000041784 -0.000259236 -0.000148963 9 1 -0.000077980 -0.000195866 -0.000112681 10 1 -0.001261680 -0.000841972 0.000493709 11 6 0.011934321 0.014216715 0.014875142 12 8 -0.003207909 -0.006913716 -0.009312777 13 8 -0.025767774 -0.021178318 0.019404158 14 1 -0.004637527 0.001819796 0.000977705 15 1 0.000961289 -0.000286367 -0.000107803 16 7 0.017230253 -0.013238973 -0.026944132 17 8 0.000243735 0.004473492 0.009920736 18 8 -0.003222543 0.023866678 -0.004005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.026944132 RMS 0.008842148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067655671 RMS 0.016294281 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=-8.26766810D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.19657864 RMS(Int)= 0.01229873 Iteration 2 RMS(Cart)= 0.02298515 RMS(Int)= 0.00101553 Iteration 3 RMS(Cart)= 0.00035914 RMS(Int)= 0.00100373 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00100373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79814 0.03034 0.00000 0.05022 0.04997 2.84811 R2 2.78315 0.00358 0.00000 0.00706 0.00669 2.78984 R3 2.09070 -0.00005 0.00000 -0.00008 -0.00008 2.09062 R4 2.94442 0.00881 0.00000 0.01713 0.01713 2.96155 R5 2.56641 0.00200 0.00000 0.00281 0.00288 2.56929 R6 2.83550 0.03262 0.00000 0.05508 0.05508 2.89058 R7 2.67845 -0.00177 0.00000 -0.00328 -0.00294 2.67551 R8 2.04236 0.00052 0.00000 0.00081 0.00081 2.04317 R9 2.64723 -0.00435 0.00000 -0.00703 -0.00676 2.64048 R10 2.04811 -0.00013 0.00000 -0.00020 -0.00020 2.04791 R11 2.57762 -0.00458 0.00000 -0.00597 -0.00599 2.57163 R12 2.04235 0.00001 0.00000 0.00002 0.00002 2.04237 R13 2.04631 0.00014 0.00000 0.00021 0.00021 2.04653 R14 2.27866 -0.00804 0.00000 -0.00500 -0.00500 2.27366 R15 2.51004 0.00961 0.00000 0.00966 0.00966 2.51970 R16 1.83894 0.00128 0.00000 0.00144 0.00144 1.84039 R17 2.28736 -0.01031 0.00000 -0.00654 -0.00654 2.28082 R18 2.28932 0.01521 0.00000 0.00970 0.00970 2.29902 A1 2.04704 0.00028 0.00000 0.00077 0.00167 2.04872 A2 1.85272 -0.00885 0.00000 -0.02192 -0.02330 1.82942 A3 1.99744 0.03733 0.00000 0.09819 0.09763 2.09507 A4 1.84261 0.00316 0.00000 -0.00070 -0.00097 1.84165 A5 1.90406 -0.03685 0.00000 -0.09926 -0.09791 1.80615 A6 1.79434 0.00454 0.00000 0.02278 0.02120 1.81554 A7 2.08587 -0.01683 0.00000 -0.03270 -0.03323 2.05264 A8 2.05072 0.06766 0.00000 0.13896 0.13831 2.18903 A9 2.13585 -0.05139 0.00000 -0.11171 -0.11100 2.02485 A10 2.09596 0.01185 0.00000 0.02760 0.02754 2.12351 A11 2.10289 -0.00725 0.00000 -0.01756 -0.01759 2.08530 A12 2.08430 -0.00459 0.00000 -0.01015 -0.01014 2.07416 A13 2.14473 0.00142 0.00000 -0.00006 0.00012 2.14484 A14 2.06308 -0.00067 0.00000 0.00021 0.00006 2.06314 A15 2.07526 -0.00072 0.00000 0.00009 -0.00006 2.07520 A16 2.07640 -0.00041 0.00000 -0.00471 -0.00490 2.07151 A17 2.09826 0.00051 0.00000 0.00291 0.00301 2.10127 A18 2.10709 0.00003 0.00000 0.00191 0.00199 2.10908 A19 2.10800 0.00430 0.00000 0.01275 0.01189 2.11989 A20 2.04706 -0.00156 0.00000 -0.00483 -0.00442 2.04264 A21 2.12796 -0.00275 0.00000 -0.00777 -0.00736 2.12061 A22 2.12224 -0.02664 0.00000 -0.05407 -0.05673 2.06551 A23 1.95962 0.06339 0.00000 0.13148 0.12887 2.08849 A24 2.20091 -0.03622 0.00000 -0.07372 -0.07628 2.12463 A25 1.90705 0.00516 0.00000 0.01459 0.01459 1.92164 A26 2.01511 -0.00519 0.00000 -0.01111 -0.01215 2.00296 A27 2.04402 0.01773 0.00000 0.03611 0.03507 2.07910 A28 2.22384 -0.01274 0.00000 -0.02667 -0.02771 2.19613 D1 -0.11624 0.00433 0.00000 0.03506 0.03533 -0.08091 D2 -3.10460 0.01288 0.00000 0.08351 0.08568 -3.01892 D3 1.93697 0.00203 0.00000 0.01853 0.01823 1.95520 D4 -1.05138 0.01058 0.00000 0.06698 0.06858 -0.98280 D5 -2.38001 0.02087 0.00000 0.08207 0.08121 -2.29880 D6 0.91482 0.02943 0.00000 0.13052 0.13156 1.04638 D7 0.14435 -0.00553 0.00000 -0.03238 -0.03269 0.11166 D8 -3.01624 -0.00648 0.00000 -0.02389 -0.02444 -3.04068 D9 -1.91432 0.00324 0.00000 -0.00448 -0.00348 -1.91780 D10 1.20828 0.00229 0.00000 0.00401 0.00477 1.21305 D11 2.45114 0.01212 0.00000 0.01174 0.01225 2.46338 D12 -0.70945 0.01117 0.00000 0.02023 0.02050 -0.68896 D13 -2.93122 -0.00415 0.00000 -0.01843 -0.02031 -2.95153 D14 0.23101 0.00583 0.00000 0.06205 0.06010 0.29110 D15 1.01931 -0.00327 0.00000 -0.01395 -0.01308 1.00623 D16 -2.10166 0.00671 0.00000 0.06653 0.06733 -2.03432 D17 -0.93057 0.00517 0.00000 0.01427 0.01539 -0.91518 D18 2.23166 0.01515 0.00000 0.09475 0.09580 2.32746 D19 0.05396 -0.00003 0.00000 -0.01273 -0.01357 0.04039 D20 -3.07877 -0.00103 0.00000 0.00160 0.00031 -3.07846 D21 3.03454 0.00199 0.00000 -0.04043 -0.03694 2.99760 D22 -0.09819 0.00099 0.00000 -0.02610 -0.02306 -0.12125 D23 2.98365 -0.00744 0.00000 -0.05324 -0.05416 2.92949 D24 -0.18700 0.01073 0.00000 0.07569 0.07547 -0.11152 D25 0.00000 -0.00230 0.00000 -0.01161 -0.01139 -0.01139 D26 3.11254 0.01588 0.00000 0.11732 0.11824 -3.05241 D27 -0.01316 -0.00257 0.00000 -0.01206 -0.01133 -0.02449 D28 3.11155 -0.00078 0.00000 0.00449 0.00475 3.11630 D29 3.11966 -0.00160 0.00000 -0.02628 -0.02517 3.09450 D30 -0.03881 0.00019 0.00000 -0.00973 -0.00908 -0.04790 D31 0.03953 -0.00004 0.00000 0.01175 0.01178 0.05132 D32 3.12402 0.00268 0.00000 0.01394 0.01386 3.13788 D33 -3.08506 -0.00185 0.00000 -0.00492 -0.00441 -3.08947 D34 -0.00057 0.00088 0.00000 -0.00272 -0.00233 -0.00290 D35 -0.10661 0.00381 0.00000 0.01066 0.01055 -0.09606 D36 3.05487 0.00478 0.00000 0.00172 0.00189 3.05676 D37 3.09238 0.00105 0.00000 0.00842 0.00843 3.10081 D38 -0.02933 0.00203 0.00000 -0.00052 -0.00023 -0.02956 D39 -1.04720 -0.01323 0.00000 -0.09026 -0.08935 -1.13655 D40 2.06376 0.00624 0.00000 0.04629 0.04538 2.10914 Item Value Threshold Converged? Maximum Force 0.067656 0.000450 NO RMS Force 0.016294 0.000300 NO Maximum Displacement 0.734488 0.001800 NO RMS Displacement 0.210256 0.001200 NO Predicted change in Energy=-4.485738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014251 0.052647 -0.056081 2 6 0 -0.059467 0.032102 1.450254 3 6 0 1.125871 0.016027 2.116021 4 6 0 2.363896 0.066964 1.431007 5 6 0 2.458944 0.107894 0.037565 6 6 0 1.312738 0.159723 -0.694168 7 1 0 1.333499 0.271000 -1.771211 8 1 0 3.425816 0.149649 -0.443573 9 1 0 3.274476 0.075064 2.018539 10 1 0 1.129308 -0.058284 3.194656 11 6 0 -1.307713 -0.224393 2.296339 12 8 0 -1.167368 -0.432609 3.473016 13 8 0 -2.497433 -0.326676 1.703066 14 1 0 -2.742015 0.523000 1.294787 15 1 0 -0.412403 -0.932357 -0.364556 16 7 0 -0.887135 1.081609 -0.853182 17 8 0 -0.940061 0.885056 -2.042853 18 8 0 -1.351321 2.042377 -0.268769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507153 0.000000 3 C 2.453416 1.359607 0.000000 4 C 2.804856 2.423690 1.415820 0.000000 5 C 2.475584 2.888569 2.470932 1.397279 0.000000 6 C 1.476320 2.549074 2.820059 2.372742 1.360848 7 H 2.192209 3.517849 3.901114 3.370095 2.136562 8 H 3.463182 3.968324 3.443708 2.156052 1.080777 9 H 3.888480 3.382303 2.151625 1.083705 2.142529 10 H 3.447799 2.112887 1.081196 2.156468 3.429689 11 C 2.698828 1.529630 2.452070 3.783438 4.404564 12 O 3.744285 2.352651 2.702157 4.109647 5.024401 13 O 3.066704 2.477159 3.662828 4.884822 5.246753 14 H 3.080060 2.731522 3.986476 5.128046 5.366833 15 H 1.106307 2.085254 3.069037 3.454059 3.080334 16 N 1.567182 2.663140 3.742169 4.100759 3.596915 17 O 2.344631 3.701996 4.724354 4.863446 4.060216 18 O 2.406661 2.943660 3.991216 4.538098 4.284178 6 7 8 9 10 6 C 0.000000 7 H 1.082975 0.000000 8 H 2.127910 2.480955 0.000000 9 H 3.348786 4.262392 2.467886 0.000000 10 H 3.899247 4.980959 4.307423 2.450057 0.000000 11 C 3.994677 4.875077 5.482091 4.600359 2.602621 12 O 4.885407 5.852462 6.064325 4.701405 2.343571 13 O 4.527772 5.206136 6.318214 5.794468 3.930665 14 H 4.530887 5.106237 6.418990 6.076399 4.351383 15 H 2.068186 2.544586 3.988597 4.504122 3.976037 16 N 2.390523 2.535957 4.431465 5.155475 4.663731 17 O 2.723997 2.370638 4.707377 5.908749 5.709963 18 O 3.289766 3.550122 5.141402 5.522690 4.749906 11 12 13 14 15 11 C 0.000000 12 O 1.203170 0.000000 13 O 1.333367 2.216532 0.000000 14 H 1.902348 2.852609 0.973890 0.000000 15 H 2.895369 3.942928 2.998210 3.209140 0.000000 16 N 3.435406 4.592099 3.333276 2.892472 2.126073 17 O 4.493844 5.675625 4.233865 3.810245 2.529445 18 O 3.423438 4.490027 3.288483 2.585971 3.120863 16 17 18 16 N 0.000000 17 O 1.206959 0.000000 18 O 1.216587 2.157754 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 0.651462 0.119080 -0.449958 2 6 0 -0.682795 -0.430711 -0.015218 3 6 0 -0.747841 -1.752045 0.298436 4 6 0 0.400107 -2.580251 0.269524 5 6 0 1.662668 -2.114264 -0.106225 6 6 0 1.810412 -0.794185 -0.401979 7 1 0 2.781667 -0.368967 -0.622632 8 1 0 2.512829 -2.781562 -0.110530 9 1 0 0.288701 -3.620269 0.553013 10 1 0 -1.701379 -2.191164 0.557135 11 6 0 -2.022718 0.297665 -0.132873 12 8 0 -3.032643 -0.332063 0.043514 13 8 0 -2.049947 1.568045 -0.536928 14 1 0 -1.605560 2.136830 0.116881 15 1 0 0.518416 0.372581 -1.518579 16 7 0 1.200991 1.440721 0.188276 17 8 0 2.166930 1.906139 -0.365888 18 8 0 0.711987 1.844849 1.226370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617018 0.9703141 0.5787106 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 690.2997006039 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 0.651462 0.119080 -0.449958 2 C 2 1.9255 1.100 -0.682795 -0.430711 -0.015218 3 C 3 1.9255 1.100 -0.747841 -1.752045 0.298436 4 C 4 1.9255 1.100 0.400107 -2.580251 0.269524 5 C 5 1.9255 1.100 1.662668 -2.114264 -0.106225 6 C 6 1.9255 1.100 1.810412 -0.794185 -0.401979 7 H 7 1.4430 1.100 2.781667 -0.368967 -0.622632 8 H 8 1.4430 1.100 2.512829 -2.781562 -0.110530 9 H 9 1.4430 1.100 0.288701 -3.620269 0.553013 10 H 10 1.4430 1.100 -1.701379 -2.191164 0.557135 11 C 11 1.9255 1.100 -2.022718 0.297665 -0.132873 12 O 12 1.7500 1.100 -3.032643 -0.332063 0.043514 13 O 13 1.7500 1.100 -2.049947 1.568045 -0.536928 14 H 14 1.4430 1.100 -1.605560 2.136830 0.116881 15 H 15 1.4430 1.100 0.518416 0.372581 -1.518579 16 N 16 1.8300 1.100 1.200991 1.440721 0.188276 17 O 17 1.7500 1.100 2.166930 1.906139 -0.365888 18 O 18 1.7500 1.100 0.711987 1.844849 1.226370 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.38D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.894485 0.015640 -0.018849 0.446427 Ang= 53.12 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= 7747347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1087 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1096 1006. Error on total polarization charges = 0.00856 SCF Done: E(RB3LYP) = -625.848104919 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0038 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 -0.001771870 -0.001259634 0.005529015 2 6 -0.002461605 0.003885408 -0.007919151 3 6 0.001803203 0.000927751 0.000040985 4 6 0.000787329 0.000830473 0.000531507 5 6 0.001925426 -0.000289958 0.000364885 6 6 0.003380160 -0.003445409 0.001620543 7 1 -0.000511415 -0.000188493 0.000744544 8 1 -0.000093019 -0.000061751 -0.000141437 9 1 -0.000314528 0.000275480 0.000232662 10 1 -0.000889110 -0.001035682 -0.000365011 11 6 0.014390643 -0.000408963 0.011705468 12 8 -0.001419237 -0.001793952 -0.004067795 13 8 -0.006823980 0.009843620 -0.006590695 14 1 -0.001686369 -0.004381262 -0.005851352 15 1 -0.001133631 0.001088272 -0.002213206 16 7 -0.002133777 0.010122481 0.000344595 17 8 -0.002571672 -0.005152107 -0.002382806 18 8 -0.000476550 -0.008956272 0.008417250 ------------------------------------------------------------------- Cartesian Forces: Max 0.014390643 RMS 0.004454903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016470026 RMS 0.005338730 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 1 2 DE= -6.94D-03 DEPred=-4.49D-02 R= 1.55D-01 Trust test= 1.55D-01 RLast= 4.27D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00296 0.00768 0.01225 0.01432 Eigenvalues --- 0.01687 0.01734 0.01966 0.02054 0.02133 Eigenvalues --- 0.02310 0.02354 0.02670 0.04045 0.06017 Eigenvalues --- 0.07674 0.15904 0.15975 0.15996 0.15999 Eigenvalues --- 0.16000 0.19338 0.21298 0.21990 0.22997 Eigenvalues --- 0.24669 0.24843 0.24955 0.25000 0.26956 Eigenvalues --- 0.31475 0.32827 0.32990 0.34348 0.35538 Eigenvalues --- 0.35650 0.35901 0.35902 0.41472 0.44144 Eigenvalues --- 0.49511 0.51899 0.52767 0.53255 0.60629 Eigenvalues --- 0.99375 0.99939 1.01883 RFO step: Lambda=-1.66669554D-02 EMin= 2.34224934D-03 Quartic linear search produced a step of -0.49940. Iteration 1 RMS(Cart)= 0.14976182 RMS(Int)= 0.03534654 Iteration 2 RMS(Cart)= 0.04367591 RMS(Int)= 0.00731266 Iteration 3 RMS(Cart)= 0.00325013 RMS(Int)= 0.00654468 Iteration 4 RMS(Cart)= 0.00003409 RMS(Int)= 0.00654461 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00654461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84811 -0.01357 -0.02496 0.02855 0.00369 2.85180 R2 2.78984 0.00298 -0.00334 0.00949 0.00621 2.79605 R3 2.09062 0.00005 0.00004 0.00000 0.00004 2.09066 R4 2.96155 -0.00297 -0.00855 0.01094 0.00239 2.96393 R5 2.56929 0.00045 -0.00144 0.00271 0.00144 2.57073 R6 2.89058 -0.00684 -0.02751 0.04449 0.01699 2.90757 R7 2.67551 0.00010 0.00147 -0.00194 -0.00047 2.67504 R8 2.04317 -0.00030 -0.00040 0.00040 0.00000 2.04317 R9 2.64048 0.00101 0.00337 -0.00415 -0.00094 2.63954 R10 2.04791 -0.00014 0.00010 -0.00040 -0.00030 2.04760 R11 2.57163 0.00260 0.00299 -0.00288 -0.00008 2.57155 R12 2.04237 -0.00002 -0.00001 -0.00001 -0.00002 2.04236 R13 2.04653 -0.00076 -0.00011 -0.00087 -0.00097 2.04555 R14 2.27366 -0.00383 0.00250 -0.00772 -0.00523 2.26843 R15 2.51970 0.01270 -0.00482 0.02157 0.01675 2.53645 R16 1.84039 -0.00097 -0.00072 0.00063 -0.00009 1.84029 R17 2.28082 0.00329 0.00327 -0.00582 -0.00255 2.27827 R18 2.29902 -0.00284 -0.00484 0.00968 0.00484 2.30385 A1 2.04872 -0.00183 -0.00084 -0.00323 -0.00477 2.04395 A2 1.82942 0.00494 0.01164 -0.00888 0.00338 1.83280 A3 2.09507 -0.01589 -0.04876 0.03825 -0.01008 2.08499 A4 1.84165 -0.00176 0.00048 0.01047 0.01147 1.85312 A5 1.80615 0.01647 0.04890 -0.03158 0.01655 1.82270 A6 1.81554 -0.00133 -0.01059 -0.00635 -0.01631 1.79923 A7 2.05264 0.00541 0.01659 -0.02110 -0.00573 2.04692 A8 2.18903 -0.01529 -0.06907 0.10687 0.03655 2.22558 A9 2.02485 0.00991 0.05543 -0.07153 -0.01803 2.00682 A10 2.12351 -0.00143 -0.01376 0.01831 0.00452 2.12803 A11 2.08530 -0.00020 0.00878 -0.01449 -0.00621 2.07908 A12 2.07416 0.00161 0.00506 -0.00299 0.00161 2.07577 A13 2.14484 -0.00174 -0.00006 -0.00104 -0.00135 2.14350 A14 2.06314 0.00052 -0.00003 -0.00049 -0.00069 2.06245 A15 2.07520 0.00122 0.00003 0.00151 0.00141 2.07661 A16 2.07151 -0.00096 0.00245 -0.00291 -0.00074 2.07077 A17 2.10127 0.00058 -0.00150 0.00277 0.00137 2.10264 A18 2.10908 0.00031 -0.00099 0.00078 -0.00011 2.10897 A19 2.11989 0.00041 -0.00594 0.00628 0.00015 2.12003 A20 2.04264 -0.00075 0.00221 -0.00353 -0.00154 2.04111 A21 2.12061 0.00034 0.00367 -0.00307 0.00041 2.12102 A22 2.06551 0.00863 0.02833 -0.02982 -0.00881 2.05670 A23 2.08849 -0.01410 -0.06436 0.09957 0.02799 2.11648 A24 2.12463 0.00550 0.03809 -0.05380 -0.02288 2.10175 A25 1.92164 0.00935 -0.00729 0.03958 0.03230 1.95393 A26 2.00296 0.00415 0.00607 0.01173 -0.01494 1.98802 A27 2.07910 -0.01298 -0.01752 0.02204 -0.02804 2.05106 A28 2.19613 0.00950 0.01384 0.00783 -0.01359 2.18253 D1 -0.08091 -0.00069 -0.01764 -0.06311 -0.08085 -0.16177 D2 -3.01892 -0.00219 -0.04279 -0.13982 -0.18472 3.07955 D3 1.95520 -0.00039 -0.00910 -0.05807 -0.06669 1.88850 D4 -0.98280 -0.00190 -0.03425 -0.13479 -0.17056 -1.15337 D5 -2.29880 -0.00750 -0.04055 -0.05097 -0.09080 -2.38961 D6 1.04638 -0.00901 -0.06570 -0.12768 -0.19467 0.85171 D7 0.11166 0.00170 0.01633 0.04971 0.06608 0.17774 D8 -3.04068 0.00260 0.01221 0.01621 0.02877 -3.01191 D9 -1.91780 -0.00224 0.00174 0.05523 0.05632 -1.86148 D10 1.21305 -0.00134 -0.00238 0.02174 0.01901 1.23206 D11 2.46338 -0.00636 -0.00612 0.07041 0.06377 2.52716 D12 -0.68896 -0.00546 -0.01024 0.03692 0.02647 -0.66249 D13 -2.95153 0.00429 0.01014 0.09033 0.09720 -2.85433 D14 0.29110 -0.00302 -0.03001 -0.32900 -0.35430 -0.06319 D15 1.00623 0.00402 0.00653 0.09381 0.09611 1.10234 D16 -2.03432 -0.00329 -0.03363 -0.32552 -0.35538 -2.38970 D17 -0.91518 0.00058 -0.00768 0.09579 0.08362 -0.83156 D18 2.32746 -0.00674 -0.04784 -0.32354 -0.36787 1.95958 D19 0.04039 -0.00026 0.00678 0.03492 0.04254 0.08293 D20 -3.07846 0.00095 -0.00016 -0.00821 -0.00695 -3.08541 D21 2.99760 -0.00183 0.01845 0.12491 0.13970 3.13729 D22 -0.12125 -0.00062 0.01152 0.08178 0.09020 -0.03104 D23 2.92949 0.00009 0.02705 0.04732 0.07522 3.00470 D24 -0.11152 -0.00054 -0.03769 -0.12508 -0.16249 -0.27402 D25 -0.01139 -0.00099 0.00569 -0.03313 -0.02772 -0.03912 D26 -3.05241 -0.00162 -0.05905 -0.20554 -0.26543 2.96535 D27 -0.02449 0.00049 0.00566 0.01205 0.01691 -0.00758 D28 3.11630 0.00039 -0.00237 -0.01813 -0.02073 3.09557 D29 3.09450 -0.00074 0.01257 0.05477 0.06621 -3.12248 D30 -0.04790 -0.00084 0.00454 0.02459 0.02857 -0.01933 D31 0.05132 0.00067 -0.00588 -0.02935 -0.03519 0.01613 D32 3.13788 -0.00078 -0.00692 -0.01632 -0.02301 3.11487 D33 -3.08947 0.00077 0.00220 0.00103 0.00275 -3.08672 D34 -0.00290 -0.00068 0.00116 0.01406 0.01492 0.01202 D35 -0.09606 -0.00173 -0.00527 -0.00410 -0.00909 -0.10515 D36 3.05676 -0.00267 -0.00094 0.03089 0.02993 3.08669 D37 3.10081 -0.00029 -0.00421 -0.01725 -0.02136 3.07945 D38 -0.02956 -0.00122 0.00012 0.01774 0.01767 -0.01189 D39 -1.13655 0.00509 0.04462 0.16021 0.20343 -0.93311 D40 2.10914 0.00431 -0.02266 -0.02004 -0.04130 2.06784 Item Value Threshold Converged? Maximum Force 0.016470 0.000450 NO RMS Force 0.005339 0.000300 NO Maximum Displacement 0.794029 0.001800 NO RMS Displacement 0.181025 0.001200 NO Predicted change in Energy=-2.428788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030704 0.014694 -0.097204 2 6 0 -0.048863 -0.059219 1.407991 3 6 0 1.125581 -0.105756 2.092913 4 6 0 2.377009 0.012883 1.441993 5 6 0 2.498984 0.176113 0.060153 6 6 0 1.366484 0.242371 -0.691413 7 1 0 1.405025 0.418390 -1.758770 8 1 0 3.473014 0.287567 -0.394712 9 1 0 3.272848 0.011067 2.051533 10 1 0 1.103515 -0.212061 3.168645 11 6 0 -1.312139 -0.210384 2.273226 12 8 0 -1.166580 -0.395206 3.450351 13 8 0 -2.534513 0.014988 1.766677 14 1 0 -2.598205 0.890639 1.345316 15 1 0 -0.298322 -0.980642 -0.450774 16 7 0 -0.914615 0.997322 -0.872339 17 8 0 -1.000623 0.763830 -2.051991 18 8 0 -1.733922 1.622195 -0.220738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509107 0.000000 3 C 2.451505 1.360369 0.000000 4 C 2.806115 2.427181 1.415571 0.000000 5 C 2.478553 2.891984 2.469372 1.396784 0.000000 6 C 1.479605 2.549835 2.816327 2.371761 1.360807 7 H 2.193749 3.517140 3.897215 3.369581 2.136334 8 H 3.465902 3.971601 3.442880 2.156424 1.080768 9 H 3.889548 3.384207 2.150841 1.083545 2.142826 10 H 3.445012 2.109796 1.081197 2.157246 3.429393 11 C 2.733646 1.538619 2.446618 3.788219 4.423994 12 O 3.766517 2.352321 2.679631 4.093538 5.025555 13 O 3.170865 2.512492 3.676588 4.922242 5.317356 14 H 3.123989 2.721269 3.926614 5.052975 5.305047 15 H 1.106329 2.089559 3.043562 3.424479 3.069861 16 N 1.568445 2.658140 3.764559 4.142468 3.632710 17 O 2.333673 3.681675 4.738898 4.917341 4.129626 18 O 2.390235 2.884326 4.063934 4.717448 4.481913 6 7 8 9 10 6 C 0.000000 7 H 1.082460 0.000000 8 H 2.127803 2.480796 0.000000 9 H 3.348355 4.262990 2.469946 0.000000 10 H 3.895601 4.976725 4.308325 2.450251 0.000000 11 C 4.021081 4.902584 5.501230 4.595682 2.576269 12 O 4.896644 5.866006 6.064365 4.672288 2.294827 13 O 4.616458 5.302025 6.390327 5.814345 3.905422 14 H 4.504140 5.087654 6.344376 5.978433 4.271207 15 H 2.079723 2.563111 3.979256 4.471944 3.956773 16 N 2.409585 2.549834 4.470254 5.201594 4.676004 17 O 2.779620 2.447948 4.794458 5.972279 5.712688 18 O 3.426072 3.696983 5.378075 5.729459 4.785756 11 12 13 14 15 11 C 0.000000 12 O 1.200404 0.000000 13 O 1.342231 2.207772 0.000000 14 H 1.930605 2.852038 0.973841 0.000000 15 H 3.006874 4.039230 3.302865 3.466568 0.000000 16 N 3.392810 4.548436 3.248608 2.786369 2.114208 17 O 4.444506 5.625538 4.182799 3.756334 2.469880 18 O 3.123476 4.227136 2.678409 1.932533 2.981380 16 17 18 16 N 0.000000 17 O 1.205610 0.000000 18 O 1.219146 2.151281 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 0.689282 0.276425 -0.428719 2 6 0 -0.478635 -0.628018 -0.119920 3 6 0 -0.202524 -1.931946 0.152364 4 6 0 1.125827 -2.411951 0.246812 5 6 0 2.241716 -1.592736 0.060574 6 6 0 2.044886 -0.272697 -0.205040 7 1 0 2.875365 0.413959 -0.307649 8 1 0 3.239774 -1.993822 0.165793 9 1 0 1.276308 -3.452394 0.509309 10 1 0 -1.020116 -2.617806 0.325931 11 6 0 -1.976161 -0.282136 -0.191554 12 8 0 -2.765297 -1.175088 -0.047087 13 8 0 -2.394794 0.991707 -0.251992 14 1 0 -2.026807 1.530539 0.470927 15 1 0 0.614593 0.480645 -1.513468 16 7 0 0.740429 1.712288 0.200328 17 8 0 1.523029 2.454222 -0.338715 18 8 0 -0.213996 2.068060 0.870265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419559 1.0271229 0.5686546 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 692.7692116155 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 0.689282 0.276425 -0.428719 2 C 2 1.9255 1.100 -0.478635 -0.628018 -0.119920 3 C 3 1.9255 1.100 -0.202524 -1.931946 0.152364 4 C 4 1.9255 1.100 1.125827 -2.411951 0.246812 5 C 5 1.9255 1.100 2.241716 -1.592736 0.060574 6 C 6 1.9255 1.100 2.044886 -0.272697 -0.205040 7 H 7 1.4430 1.100 2.875365 0.413959 -0.307649 8 H 8 1.4430 1.100 3.239774 -1.993822 0.165793 9 H 9 1.4430 1.100 1.276308 -3.452394 0.509309 10 H 10 1.4430 1.100 -1.020116 -2.617806 0.325931 11 C 11 1.9255 1.100 -1.976161 -0.282136 -0.191554 12 O 12 1.7500 1.100 -2.765297 -1.175088 -0.047087 13 O 13 1.7500 1.100 -2.394794 0.991707 -0.251992 14 H 14 1.4430 1.100 -2.026807 1.530539 0.470927 15 H 15 1.4430 1.100 0.614593 0.480645 -1.513468 16 N 16 1.8300 1.100 0.740429 1.712288 0.200328 17 O 17 1.7500 1.100 1.523029 2.454222 -0.338715 18 O 18 1.7500 1.100 -0.213996 2.068060 0.870265 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.47D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.988824 0.004631 0.014649 -0.148293 Ang= 17.15 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= 7565232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1346 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 944 384. Error on total polarization charges = 0.00858 SCF Done: E(RB3LYP) = -625.840083651 A.U. after 16 cycles NFock= 16 Conv=0.32D-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 0.010946757 0.012113585 0.006360724 2 6 -0.004435209 0.002123608 -0.006649757 3 6 0.001899327 0.000429947 0.000510965 4 6 0.000089844 0.001674079 0.000120740 5 6 0.002201530 -0.000450208 -0.000856449 6 6 0.001596043 -0.008328188 0.002454429 7 1 -0.000580100 0.000579721 -0.000009955 8 1 -0.000048665 0.000632775 0.000132914 9 1 -0.000210247 -0.000619949 0.000289870 10 1 -0.000350088 -0.001379747 -0.000778665 11 6 0.002363037 0.026257019 0.005707908 12 8 0.000713115 -0.014602155 0.000438501 13 8 -0.000587684 -0.005392577 -0.000127557 14 1 0.003837148 -0.005509875 -0.007243936 15 1 -0.001595035 0.001859952 -0.002206552 16 7 -0.044209732 -0.040352353 0.012303951 17 8 0.014234733 0.013252629 -0.010236767 18 8 0.014135225 0.017711737 -0.000210363 ------------------------------------------------------------------- Cartesian Forces: Max 0.044209732 RMS 0.010784467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016053822 RMS 0.005537619 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.02D-03 DEPred=-2.43D-03 R=-3.30D+00 Trust test=-3.30D+00 RLast= 8.60D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00585 0.00821 0.01265 0.01392 Eigenvalues --- 0.01708 0.01957 0.01989 0.02127 0.02290 Eigenvalues --- 0.02352 0.02467 0.03978 0.05626 0.06540 Eigenvalues --- 0.07571 0.15970 0.15985 0.15987 0.15995 Eigenvalues --- 0.16181 0.17764 0.20837 0.21988 0.22924 Eigenvalues --- 0.24466 0.24902 0.24913 0.25007 0.26166 Eigenvalues --- 0.27269 0.32332 0.32991 0.33273 0.34450 Eigenvalues --- 0.35538 0.35652 0.35902 0.35902 0.41472 Eigenvalues --- 0.44166 0.49658 0.52746 0.52828 0.59854 Eigenvalues --- 0.99280 0.99786 1.01949 RFO step: Lambda=-1.22750521D-02 EMin= 2.14400705D-03 Quartic linear search produced a step of -0.69525. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.12455512 RMS(Int)= 0.01593707 Iteration 2 RMS(Cart)= 0.01955057 RMS(Int)= 0.00088935 Iteration 3 RMS(Cart)= 0.00059467 RMS(Int)= 0.00064157 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00064156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85180 -0.00844 -0.00257 -0.03069 -0.03334 2.81846 R2 2.79605 0.00103 -0.00432 0.00640 0.00209 2.79814 R3 2.09066 -0.00049 -0.00003 -0.00020 -0.00023 2.09043 R4 2.96393 0.00275 -0.00166 -0.00458 -0.00624 2.95770 R5 2.57073 0.00127 -0.00100 0.00101 -0.00007 2.57066 R6 2.90757 -0.00596 -0.01181 -0.01389 -0.02570 2.88187 R7 2.67504 -0.00003 0.00033 0.00059 0.00091 2.67596 R8 2.04317 -0.00063 -0.00000 -0.00090 -0.00090 2.04226 R9 2.63954 0.00024 0.00065 0.00225 0.00298 2.64252 R10 2.04760 -0.00001 0.00021 -0.00032 -0.00011 2.04749 R11 2.57155 0.00141 0.00005 0.00421 0.00435 2.57590 R12 2.04236 -0.00003 0.00001 -0.00006 -0.00005 2.04231 R13 2.04555 0.00008 0.00068 -0.00154 -0.00086 2.04469 R14 2.26843 0.00277 0.00363 -0.00327 0.00036 2.26880 R15 2.53645 -0.00201 -0.01165 0.01708 0.00543 2.54188 R16 1.84029 -0.00208 0.00006 -0.00202 -0.00196 1.83834 R17 2.27827 0.00643 0.00177 0.00272 0.00449 2.28277 R18 2.30385 -0.00053 -0.00336 -0.00051 -0.00387 2.29998 A1 2.04395 -0.00175 0.00332 -0.00628 -0.00245 2.04150 A2 1.83280 0.00172 -0.00235 0.01900 0.01617 1.84897 A3 2.08499 -0.00350 0.00701 -0.06563 -0.05878 2.02620 A4 1.85312 -0.00114 -0.00798 0.00531 -0.00265 1.85047 A5 1.82270 0.00609 -0.01151 0.07302 0.06170 1.88440 A6 1.79923 -0.00158 0.01134 -0.02472 -0.01374 1.78549 A7 2.04692 0.00299 0.00398 0.01266 0.01735 2.06427 A8 2.22558 -0.00851 -0.02541 -0.04072 -0.06516 2.16042 A9 2.00682 0.00535 0.01253 0.03113 0.04465 2.05147 A10 2.12803 -0.00043 -0.00314 -0.00555 -0.00862 2.11940 A11 2.07908 -0.00021 0.00432 -0.00200 0.00254 2.08163 A12 2.07577 0.00067 -0.00112 0.00727 0.00637 2.08215 A13 2.14350 -0.00109 0.00094 -0.00389 -0.00280 2.14070 A14 2.06245 0.00011 0.00048 -0.00033 0.00020 2.06266 A15 2.07661 0.00101 -0.00098 0.00396 0.00304 2.07966 A16 2.07077 -0.00153 0.00051 -0.00125 -0.00057 2.07019 A17 2.10264 0.00071 -0.00095 0.00138 0.00036 2.10300 A18 2.10897 0.00079 0.00007 -0.00012 -0.00011 2.10886 A19 2.12003 0.00204 -0.00010 0.00008 0.00011 2.12015 A20 2.04111 -0.00158 0.00107 -0.00303 -0.00191 2.03919 A21 2.12102 -0.00040 -0.00028 0.00275 0.00251 2.12352 A22 2.05670 0.00577 0.00613 0.02645 0.03221 2.08891 A23 2.11648 -0.01285 -0.01946 -0.04180 -0.06161 2.05487 A24 2.10175 0.00888 0.01591 0.01997 0.03552 2.13727 A25 1.95393 -0.00181 -0.02245 0.03903 0.01658 1.97051 A26 1.98802 0.00478 0.01038 0.02188 0.02911 2.01713 A27 2.05106 0.00696 0.01949 -0.02326 -0.00692 2.04414 A28 2.18253 -0.00069 0.00945 0.03167 0.03796 2.22049 D1 -0.16177 0.00173 0.05621 -0.03381 0.02244 -0.13932 D2 3.07955 0.00357 0.12843 -0.07531 0.05319 3.13274 D3 1.88850 0.00054 0.04637 -0.01708 0.02934 1.91785 D4 -1.15337 0.00238 0.11858 -0.05859 0.06009 -1.09327 D5 -2.38961 -0.00214 0.06313 -0.07104 -0.00802 -2.39763 D6 0.85171 -0.00030 0.13535 -0.11254 0.02273 0.87444 D7 0.17774 -0.00140 -0.04594 0.02327 -0.02279 0.15494 D8 -3.01191 0.00002 -0.02001 0.01875 -0.00143 -3.01334 D9 -1.86148 -0.00173 -0.03915 -0.00094 -0.03994 -1.90142 D10 1.23206 -0.00032 -0.01322 -0.00546 -0.01858 1.21349 D11 2.52716 -0.00196 -0.04434 -0.00424 -0.04843 2.47873 D12 -0.66249 -0.00055 -0.01840 -0.00877 -0.02707 -0.68956 D13 -2.85433 -0.01410 -0.06758 -0.05959 -0.12776 -2.98210 D14 -0.06319 0.01581 0.24632 0.03011 0.27572 0.21253 D15 1.10234 -0.01466 -0.06682 -0.06671 -0.13312 0.96922 D16 -2.38970 0.01525 0.24708 0.02299 0.27037 -2.11933 D17 -0.83156 -0.01496 -0.05814 -0.08880 -0.14658 -0.97814 D18 1.95958 0.01496 0.25576 0.00090 0.25691 2.21649 D19 0.08293 -0.00065 -0.02958 0.02426 -0.00542 0.07751 D20 -3.08541 0.00099 0.00483 0.01178 0.01638 -3.06902 D21 3.13729 -0.00305 -0.09712 0.05654 -0.04045 3.09685 D22 -0.03104 -0.00140 -0.06272 0.04405 -0.01865 -0.04969 D23 3.00470 -0.00667 -0.05229 -0.01610 -0.06858 2.93612 D24 -0.27402 0.00894 0.11297 0.02390 0.13691 -0.13711 D25 -0.03912 -0.00477 0.01927 -0.05600 -0.03677 -0.07588 D26 2.96535 0.01084 0.18454 -0.01601 0.16872 3.13407 D27 -0.00758 -0.00041 -0.01176 -0.00187 -0.01365 -0.02123 D28 3.09557 0.00069 0.01441 -0.00983 0.00456 3.10013 D29 -3.12248 -0.00204 -0.04603 0.01074 -0.03540 3.12531 D30 -0.01933 -0.00094 -0.01986 0.00277 -0.01719 -0.03652 D31 0.01613 0.00084 0.02446 -0.00911 0.01533 0.03146 D32 3.11487 0.00010 0.01600 -0.00865 0.00738 3.12225 D33 -3.08672 -0.00026 -0.00191 -0.00099 -0.00299 -3.08971 D34 0.01202 -0.00100 -0.01038 -0.00053 -0.01094 0.00108 D35 -0.10515 0.00012 0.00632 -0.00256 0.00383 -0.10132 D36 3.08669 -0.00134 -0.02081 0.00233 -0.01843 3.06826 D37 3.07945 0.00086 0.01485 -0.00306 0.01180 3.09125 D38 -0.01189 -0.00059 -0.01228 0.00183 -0.01047 -0.02236 D39 -0.93311 0.00034 -0.14144 0.11840 -0.02280 -0.95591 D40 2.06784 0.01605 0.02871 0.15975 0.18823 2.25607 Item Value Threshold Converged? Maximum Force 0.016054 0.000450 NO RMS Force 0.005538 0.000300 NO Maximum Displacement 0.553807 0.001800 NO RMS Displacement 0.129984 0.001200 NO Predicted change in Energy=-9.436003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012374 0.012640 -0.051321 2 6 0 -0.026359 -0.010831 1.439454 3 6 0 1.154374 -0.041345 2.114323 4 6 0 2.394795 0.042617 1.436444 5 6 0 2.489044 0.136056 0.044394 6 6 0 1.339130 0.184202 -0.685979 7 1 0 1.353029 0.323798 -1.758850 8 1 0 3.453923 0.216365 -0.435778 9 1 0 3.301969 0.052730 2.028792 10 1 0 1.145160 -0.126993 3.191602 11 6 0 -1.307269 -0.167668 2.252081 12 8 0 -1.240644 -0.389305 3.430158 13 8 0 -2.477419 -0.129202 1.589827 14 1 0 -2.581922 0.674817 1.052254 15 1 0 -0.357948 -0.976424 -0.380423 16 7 0 -0.987709 0.992710 -0.750589 17 8 0 -1.072387 0.882856 -1.950587 18 8 0 -1.546758 1.811769 -0.044944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491463 0.000000 3 C 2.448896 1.360334 0.000000 4 C 2.808962 2.421745 1.416055 0.000000 5 C 2.481590 2.880108 2.469295 1.398362 0.000000 6 C 1.480711 2.533784 2.815438 2.374690 1.363109 7 H 2.193133 3.499120 3.895416 3.372572 2.139502 8 H 3.468943 3.959858 3.443450 2.158044 1.080743 9 H 3.892288 3.380699 2.151354 1.083487 2.146072 10 H 3.437914 2.110917 1.080718 2.161234 3.432220 11 C 2.660757 1.525022 2.468729 3.796678 4.402059 12 O 3.721869 2.362336 2.754744 4.168677 5.064581 13 O 2.985391 2.458520 3.670523 4.877655 5.208117 14 H 2.895985 2.674124 3.949783 5.031400 5.198148 15 H 1.106207 2.086690 3.063535 3.452106 3.086008 16 N 1.565145 2.593757 3.723642 4.138492 3.667924 17 O 2.353974 3.658583 4.726108 4.919281 4.149873 18 O 2.380715 2.799451 3.923338 4.567302 4.370778 6 7 8 9 10 6 C 0.000000 7 H 1.082005 0.000000 8 H 2.129785 2.485119 0.000000 9 H 3.352611 4.268264 2.474666 0.000000 10 H 3.894881 4.975279 4.313486 2.456878 0.000000 11 C 3.969815 4.838005 5.480968 4.619903 2.626550 12 O 4.891495 5.844781 6.111567 4.774364 2.412007 13 O 4.454611 5.107953 6.277205 5.798889 3.960905 14 H 4.317036 4.848645 6.233445 5.996731 4.371596 15 H 2.078578 2.553053 3.994517 4.500940 3.967396 16 N 2.464151 2.634974 4.519945 5.197100 4.619927 17 O 2.811185 2.496387 4.819371 5.971562 5.690291 18 O 3.374648 3.682431 5.263542 5.559204 4.634701 11 12 13 14 15 11 C 0.000000 12 O 1.200595 0.000000 13 O 1.345106 2.232507 0.000000 14 H 1.942705 2.930155 0.972806 0.000000 15 H 2.912966 3.955299 3.015266 3.118529 0.000000 16 N 3.234906 4.410508 2.992569 2.427512 2.100264 17 O 4.338339 5.531647 3.941181 3.367348 2.536288 18 O 3.041685 4.124896 2.702956 1.888933 3.049563 16 17 18 16 N 0.000000 17 O 1.207987 0.000000 18 O 1.217099 2.172414 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 0.573399 0.397712 -0.455967 2 6 0 -0.324813 -0.729329 -0.071970 3 6 0 0.239596 -1.931429 0.222831 4 6 0 1.645335 -2.097731 0.260959 5 6 0 2.536084 -1.057737 -0.022582 6 6 0 2.030101 0.174388 -0.312260 7 1 0 2.673563 1.029256 -0.473167 8 1 0 3.603233 -1.218840 0.034376 9 1 0 2.038419 -3.068123 0.539830 10 1 0 -0.398936 -2.776632 0.436976 11 6 0 -1.846590 -0.664339 -0.147217 12 8 0 -2.491370 -1.669843 -0.026185 13 8 0 -2.409189 0.524352 -0.429718 14 1 0 -2.127072 1.230466 0.177048 15 1 0 0.396300 0.573669 -1.533635 16 7 0 0.234629 1.791829 0.169614 17 8 0 0.854830 2.727852 -0.275858 18 8 0 -0.572594 1.809913 1.080324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1453703 1.0549863 0.5898270 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 697.2470129205 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 0.573399 0.397712 -0.455967 2 C 2 1.9255 1.100 -0.324813 -0.729329 -0.071970 3 C 3 1.9255 1.100 0.239596 -1.931429 0.222831 4 C 4 1.9255 1.100 1.645335 -2.097731 0.260959 5 C 5 1.9255 1.100 2.536084 -1.057737 -0.022582 6 C 6 1.9255 1.100 2.030101 0.174388 -0.312260 7 H 7 1.4430 1.100 2.673563 1.029256 -0.473167 8 H 8 1.4430 1.100 3.603233 -1.218840 0.034376 9 H 9 1.4430 1.100 2.038419 -3.068123 0.539830 10 H 10 1.4430 1.100 -0.398936 -2.776632 0.436976 11 C 11 1.9255 1.100 -1.846590 -0.664339 -0.147217 12 O 12 1.7500 1.100 -2.491370 -1.669843 -0.026185 13 O 13 1.7500 1.100 -2.409189 0.524352 -0.429718 14 H 14 1.4430 1.100 -2.127072 1.230466 0.177048 15 H 15 1.4430 1.100 0.396300 0.573669 -1.533635 16 N 16 1.8300 1.100 0.234629 1.791829 0.169614 17 O 17 1.7500 1.100 0.854830 2.727852 -0.275858 18 O 18 1.7500 1.100 -0.572594 1.809913 1.080324 ------------------------------------------------------------------------------ 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-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.967051 -0.004727 0.015326 -0.254076 Ang= -29.50 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994096 -0.006259 -0.002577 -0.108292 Ang= -12.46 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= 7536675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1100 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1279 592. Error on total polarization charges = 0.00850 SCF Done: E(RB3LYP) = -625.854629163 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0038 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 -0.001593257 0.002608451 0.002878859 2 6 -0.001663356 0.002307121 -0.000607382 3 6 -0.000315315 -0.000111563 0.000393051 4 6 -0.000939704 0.000129823 0.001196526 5 6 -0.001303437 -0.000246365 -0.000968024 6 6 -0.002019966 -0.001639152 -0.001112427 7 1 -0.000040540 -0.000162459 -0.000586129 8 1 -0.000218595 0.000132752 -0.000246661 9 1 0.000063283 0.000001977 0.000020355 10 1 -0.000330870 -0.000275244 0.000242825 11 6 0.001790618 0.003755522 -0.002325890 12 8 -0.001375426 -0.003398163 -0.002420807 13 8 -0.002666589 -0.002467565 0.009301235 14 1 0.003973775 -0.001820667 -0.002655714 15 1 0.001492095 -0.000877258 -0.000850681 16 7 0.009576512 -0.000952884 -0.006019995 17 8 -0.001455317 0.000594358 0.005078956 18 8 -0.002973912 0.002421316 -0.001318096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576512 RMS 0.002671225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007170618 RMS 0.002288509 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 1 2 4 DE= -6.52D-03 DEPred=-9.44D-03 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.5227D-01 1.4003D+00 Trust test= 6.91D-01 RLast= 4.67D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00372 0.00801 0.01237 0.01373 Eigenvalues --- 0.01700 0.01830 0.01966 0.02065 0.02138 Eigenvalues --- 0.02311 0.02353 0.03894 0.04639 0.06428 Eigenvalues --- 0.07229 0.15949 0.15976 0.15995 0.15998 Eigenvalues --- 0.16355 0.19532 0.20570 0.21983 0.22891 Eigenvalues --- 0.24412 0.24914 0.24978 0.25480 0.27117 Eigenvalues --- 0.29797 0.31937 0.32988 0.33268 0.35536 Eigenvalues --- 0.35606 0.35894 0.35902 0.36407 0.41486 Eigenvalues --- 0.44168 0.49643 0.52737 0.52917 0.61446 Eigenvalues --- 0.98767 1.00203 1.01666 RFO step: Lambda=-4.18067155D-03 EMin= 1.55842123D-03 Quartic linear search produced a step of -0.10871. Iteration 1 RMS(Cart)= 0.04986979 RMS(Int)= 0.00991512 Iteration 2 RMS(Cart)= 0.01182801 RMS(Int)= 0.00054413 Iteration 3 RMS(Cart)= 0.00024727 RMS(Int)= 0.00047553 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00047553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81846 0.00226 0.00322 -0.00032 0.00291 2.82137 R2 2.79814 -0.00270 -0.00090 -0.00072 -0.00158 2.79655 R3 2.09043 0.00054 0.00002 0.00133 0.00136 2.09178 R4 2.95770 -0.00100 0.00042 -0.00132 -0.00090 2.95680 R5 2.57066 -0.00079 -0.00015 0.00038 0.00022 2.57087 R6 2.88187 -0.00003 0.00095 0.00725 0.00820 2.89007 R7 2.67596 -0.00079 -0.00005 -0.00192 -0.00200 2.67395 R8 2.04226 0.00027 0.00010 0.00029 0.00038 2.04264 R9 2.64252 0.00097 -0.00022 0.00161 0.00137 2.64389 R10 2.04749 0.00006 0.00004 -0.00013 -0.00008 2.04741 R11 2.57590 -0.00150 -0.00046 -0.00176 -0.00221 2.57369 R12 2.04231 -0.00008 0.00001 -0.00023 -0.00023 2.04208 R13 2.04469 0.00056 0.00020 0.00045 0.00065 2.04534 R14 2.26880 -0.00182 0.00053 -0.00567 -0.00514 2.26365 R15 2.54188 -0.00454 -0.00241 0.00809 0.00568 2.54756 R16 1.83834 -0.00046 0.00022 -0.00177 -0.00155 1.83679 R17 2.28277 -0.00499 -0.00021 -0.00504 -0.00525 2.27751 R18 2.29998 0.00222 -0.00011 0.00519 0.00509 2.30507 A1 2.04150 0.00144 0.00078 0.00271 0.00342 2.04491 A2 1.84897 -0.00128 -0.00213 0.00225 0.00023 1.84920 A3 2.02620 0.00574 0.00749 0.01276 0.02028 2.04648 A4 1.85047 -0.00099 -0.00096 -0.01535 -0.01637 1.83410 A5 1.88440 -0.00646 -0.00851 -0.00135 -0.01006 1.87434 A6 1.78549 0.00125 0.00327 -0.00498 -0.00173 1.78376 A7 2.06427 -0.00129 -0.00126 -0.00617 -0.00735 2.05691 A8 2.16042 0.00717 0.00311 0.03916 0.04236 2.20278 A9 2.05147 -0.00599 -0.00289 -0.03206 -0.03490 2.01656 A10 2.11940 0.00005 0.00045 0.00442 0.00484 2.12424 A11 2.08163 -0.00036 0.00040 -0.00853 -0.00810 2.07353 A12 2.08215 0.00031 -0.00087 0.00408 0.00324 2.08538 A13 2.14070 0.00013 0.00045 -0.00150 -0.00109 2.13961 A14 2.06266 -0.00004 0.00005 -0.00069 -0.00062 2.06204 A15 2.07966 -0.00008 -0.00048 0.00224 0.00179 2.08144 A16 2.07019 0.00037 0.00014 -0.00086 -0.00072 2.06948 A17 2.10300 0.00018 -0.00019 0.00322 0.00303 2.10602 A18 2.10886 -0.00054 0.00002 -0.00216 -0.00214 2.10672 A19 2.12015 -0.00057 -0.00003 0.00033 0.00037 2.12051 A20 2.03919 0.00023 0.00037 -0.00236 -0.00201 2.03718 A21 2.12352 0.00034 -0.00032 0.00191 0.00157 2.12510 A22 2.08891 -0.00100 -0.00254 -0.00409 -0.00871 2.08021 A23 2.05487 0.00520 0.00366 0.02428 0.02593 2.08080 A24 2.13727 -0.00438 -0.00137 -0.02729 -0.03063 2.10664 A25 1.97051 -0.00405 -0.00531 0.00896 0.00365 1.97416 A26 2.01713 -0.00056 -0.00154 0.00512 0.00216 2.01929 A27 2.04414 0.00419 0.00380 0.00470 0.00708 2.05122 A28 2.22049 -0.00355 -0.00265 -0.00455 -0.00861 2.21188 D1 -0.13932 0.00089 0.00635 -0.01671 -0.01033 -0.14966 D2 3.13274 0.00238 0.01430 -0.02270 -0.00847 3.12427 D3 1.91785 -0.00043 0.00406 -0.03295 -0.02890 1.88894 D4 -1.09327 0.00106 0.01201 -0.03893 -0.02704 -1.12031 D5 -2.39763 0.00323 0.01074 -0.03102 -0.02027 -2.41790 D6 0.87444 0.00471 0.01869 -0.03700 -0.01841 0.85603 D7 0.15494 -0.00127 -0.00471 0.00127 -0.00340 0.15155 D8 -3.01334 -0.00129 -0.00297 -0.00337 -0.00630 -3.01964 D9 -1.90142 0.00022 -0.00178 0.00796 0.00614 -1.89527 D10 1.21349 0.00019 -0.00005 0.00332 0.00324 1.21673 D11 2.47873 0.00192 -0.00167 0.02094 0.01917 2.49790 D12 -0.68956 0.00190 0.00007 0.01630 0.01627 -0.67328 D13 -2.98210 0.00060 0.00332 -0.04764 -0.04421 -3.02631 D14 0.21253 -0.00069 0.00854 -0.14586 -0.13718 0.07535 D15 0.96922 -0.00036 0.00402 -0.06188 -0.05788 0.91134 D16 -2.11933 -0.00165 0.00924 -0.16010 -0.15085 -2.27018 D17 -0.97814 0.00254 0.00684 -0.04215 -0.03544 -1.01358 D18 2.21649 0.00125 0.01206 -0.14037 -0.12841 2.08808 D19 0.07751 -0.00014 -0.00404 0.02279 0.01874 0.09625 D20 -3.06902 -0.00003 -0.00103 0.01563 0.01461 -3.05441 D21 3.09685 -0.00056 -0.01079 0.03367 0.02273 3.11957 D22 -0.04969 -0.00045 -0.00778 0.02651 0.01859 -0.03109 D23 2.93612 -0.00140 -0.00072 -0.06133 -0.06224 2.87389 D24 -0.13711 0.00157 0.00278 0.05359 0.05652 -0.08059 D25 -0.07588 -0.00024 0.00701 -0.06902 -0.06216 -0.13804 D26 3.13407 0.00274 0.01051 0.04590 0.05659 -3.09252 D27 -0.02123 -0.00060 -0.00035 -0.01359 -0.01400 -0.03523 D28 3.10013 -0.00008 0.00176 -0.01084 -0.00912 3.09101 D29 3.12531 -0.00070 -0.00335 -0.00639 -0.00981 3.11550 D30 -0.03652 -0.00019 -0.00124 -0.00364 -0.00493 -0.04145 D31 0.03146 0.00020 0.00216 -0.00330 -0.00117 0.03029 D32 3.12225 0.00057 0.00170 0.00107 0.00276 3.12501 D33 -3.08971 -0.00032 0.00003 -0.00604 -0.00607 -3.09578 D34 0.00108 0.00005 -0.00043 -0.00167 -0.00214 -0.00106 D35 -0.10132 0.00078 0.00057 0.00884 0.00939 -0.09193 D36 3.06826 0.00081 -0.00125 0.01377 0.01249 3.08075 D37 3.09125 0.00038 0.00104 0.00429 0.00531 3.09656 D38 -0.02236 0.00041 -0.00078 0.00923 0.00841 -0.01395 D39 -0.95591 0.00243 -0.01964 0.20096 0.18197 -0.77394 D40 2.25607 0.00534 -0.01597 0.31824 0.30161 2.55768 Item Value Threshold Converged? Maximum Force 0.007171 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.212502 0.001800 NO RMS Displacement 0.054128 0.001200 NO Predicted change in Energy=-1.746342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011735 0.043190 -0.055559 2 6 0 -0.035620 0.017720 1.436478 3 6 0 1.145301 -0.046565 2.108872 4 6 0 2.388550 0.027046 1.437215 5 6 0 2.488314 0.128248 0.045363 6 6 0 1.341788 0.192957 -0.686868 7 1 0 1.358449 0.327720 -1.760663 8 1 0 3.454104 0.197894 -0.434371 9 1 0 3.292995 0.018025 2.033663 10 1 0 1.127113 -0.148195 3.184851 11 6 0 -1.292808 -0.105986 2.298520 12 8 0 -1.181234 -0.390354 3.456788 13 8 0 -2.501892 -0.109538 1.702278 14 1 0 -2.589287 0.570016 1.012841 15 1 0 -0.355401 -0.946573 -0.388515 16 7 0 -0.965938 1.021713 -0.786884 17 8 0 -0.993443 0.931860 -1.988423 18 8 0 -1.647344 1.759615 -0.094730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493006 0.000000 3 C 2.444952 1.360448 0.000000 4 C 2.806757 2.424188 1.414995 0.000000 5 C 2.480093 2.884035 2.468261 1.399088 0.000000 6 C 1.479872 2.537037 2.812852 2.373809 1.361937 7 H 2.191340 3.501605 3.893433 3.373120 2.139653 8 H 3.466603 3.963674 3.443605 2.160424 1.080623 9 H 3.890006 3.381761 2.149981 1.083444 2.147789 10 H 3.432339 2.106248 1.080921 2.162444 3.433026 11 C 2.695511 1.529360 2.446196 3.783113 4.407773 12 O 3.734665 2.358095 2.710689 4.122652 5.037098 13 O 3.071097 2.483816 3.670327 4.899524 5.263465 14 H 2.860829 2.646831 3.940635 5.025313 5.187793 15 H 1.106924 2.088713 3.049436 3.436640 3.070864 16 N 1.564669 2.610907 3.739512 4.145911 3.663710 17 O 2.352887 3.671923 4.724337 4.898118 4.111534 18 O 2.387508 2.824261 3.989613 4.651569 4.447994 6 7 8 9 10 6 C 0.000000 7 H 1.082346 0.000000 8 H 2.127359 2.483481 0.000000 9 H 3.352477 4.270280 2.479819 0.000000 10 H 3.892644 4.973743 4.316646 2.458436 0.000000 11 C 3.992870 4.867672 5.485819 4.595119 2.577476 12 O 4.886285 5.847000 6.080585 4.712832 2.336890 13 O 4.535791 5.204362 6.335114 5.805756 3.920356 14 H 4.299364 4.830698 6.225389 5.995666 4.364067 15 H 2.065912 2.538482 3.977969 4.484215 3.950215 16 N 2.454066 2.613933 4.509958 5.205899 4.639421 17 O 2.773684 2.438904 4.768066 5.948598 5.694386 18 O 3.426362 3.722961 5.345942 5.654214 4.700319 11 12 13 14 15 11 C 0.000000 12 O 1.197873 0.000000 13 O 1.348111 2.213889 0.000000 14 H 1.947000 2.979564 0.971985 0.000000 15 H 2.967402 3.972120 3.111184 3.042053 0.000000 16 N 3.301253 4.477616 3.136050 2.465421 2.098953 17 O 4.420930 5.606589 4.120825 3.418367 2.548590 18 O 3.055129 4.177668 2.730059 1.878594 3.013118 16 17 18 16 N 0.000000 17 O 1.205207 0.000000 18 O 1.219791 2.167680 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 0.638585 0.310710 -0.435932 2 6 0 -0.438498 -0.650465 -0.055012 3 6 0 -0.078019 -1.933635 0.217659 4 6 0 1.279077 -2.332096 0.259216 5 6 0 2.331588 -1.452156 -0.015326 6 6 0 2.037258 -0.153178 -0.299753 7 1 0 2.812670 0.583613 -0.465126 8 1 0 3.357849 -1.785961 0.040415 9 1 0 1.502677 -3.357360 0.528825 10 1 0 -0.852454 -2.661434 0.415017 11 6 0 -1.943691 -0.382424 -0.093602 12 8 0 -2.703378 -1.306494 -0.031383 13 8 0 -2.384575 0.850743 -0.413482 14 1 0 -1.892062 1.559759 0.033152 15 1 0 0.503752 0.505843 -1.517146 16 7 0 0.562051 1.750408 0.172015 17 8 0 1.370997 2.538803 -0.248180 18 8 0 -0.323617 1.974717 0.980203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1467174 1.0379332 0.5789374 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 695.2184555473 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 0.638585 0.310710 -0.435932 2 C 2 1.9255 1.100 -0.438498 -0.650465 -0.055012 3 C 3 1.9255 1.100 -0.078019 -1.933635 0.217659 4 C 4 1.9255 1.100 1.279077 -2.332096 0.259216 5 C 5 1.9255 1.100 2.331588 -1.452156 -0.015326 6 C 6 1.9255 1.100 2.037258 -0.153178 -0.299753 7 H 7 1.4430 1.100 2.812670 0.583613 -0.465126 8 H 8 1.4430 1.100 3.357849 -1.785961 0.040415 9 H 9 1.4430 1.100 1.502677 -3.357360 0.528825 10 H 10 1.4430 1.100 -0.852454 -2.661434 0.415017 11 C 11 1.9255 1.100 -1.943691 -0.382424 -0.093602 12 O 12 1.7500 1.100 -2.703378 -1.306494 -0.031383 13 O 13 1.7500 1.100 -2.384575 0.850743 -0.413482 14 H 14 1.4430 1.100 -1.892062 1.559759 0.033152 15 H 15 1.4430 1.100 0.503752 0.505843 -1.517146 16 N 16 1.8300 1.100 0.562051 1.750408 0.172015 17 O 17 1.7500 1.100 1.370997 2.538803 -0.248180 18 O 18 1.7500 1.100 -0.323617 1.974717 0.980203 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.39D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996838 0.004342 0.001616 0.079329 Ang= 9.12 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= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1046 746. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1157 1. Error on total polarization charges = 0.00851 SCF Done: E(RB3LYP) = -625.856378873 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0038 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 0.000362634 0.004885380 0.001761135 2 6 -0.001285979 0.008419627 0.000724359 3 6 0.000940071 -0.000109972 0.000056538 4 6 -0.000609349 -0.000808056 0.000131013 5 6 -0.000565832 -0.000345912 -0.000332354 6 6 -0.000593553 -0.002078045 -0.000174728 7 1 -0.000016600 -0.000110418 -0.000133081 8 1 0.000069772 0.000149492 0.000064297 9 1 0.000132403 0.000286250 0.000029627 10 1 0.000257891 0.000238199 -0.000123772 11 6 -0.007601201 -0.013473633 -0.012483563 12 8 0.000496195 0.002158270 0.005164994 13 8 0.004772049 0.004309705 0.008371326 14 1 0.003661128 -0.000972899 -0.002511929 15 1 0.000291294 -0.000761164 -0.000417142 16 7 -0.004376250 -0.006190857 -0.000464024 17 8 0.002053624 0.002510409 0.001416001 18 8 0.002011704 0.001893624 -0.001078694 ------------------------------------------------------------------- Cartesian Forces: Max 0.013473633 RMS 0.003717668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010166678 RMS 0.001822560 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 4 5 DE= -1.75D-03 DEPred=-1.75D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 4.2426D-01 1.3888D+00 Trust test= 1.00D+00 RLast= 4.63D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00392 0.00785 0.00975 0.01279 Eigenvalues --- 0.01712 0.01958 0.01986 0.02126 0.02290 Eigenvalues --- 0.02350 0.03486 0.04226 0.04743 0.06221 Eigenvalues --- 0.07346 0.15974 0.15979 0.15994 0.15998 Eigenvalues --- 0.16815 0.19492 0.20809 0.21986 0.22912 Eigenvalues --- 0.24646 0.24792 0.24979 0.26316 0.27228 Eigenvalues --- 0.30195 0.31896 0.32988 0.33359 0.35538 Eigenvalues --- 0.35617 0.35886 0.35902 0.36651 0.41465 Eigenvalues --- 0.44184 0.49628 0.52761 0.52980 0.61025 Eigenvalues --- 0.98887 0.99745 1.02551 RFO step: Lambda=-3.97808777D-03 EMin= 1.20403638D-03 Quartic linear search produced a step of -0.08072. Iteration 1 RMS(Cart)= 0.04470598 RMS(Int)= 0.01526282 Iteration 2 RMS(Cart)= 0.01459913 RMS(Int)= 0.00118054 Iteration 3 RMS(Cart)= 0.00086013 RMS(Int)= 0.00082337 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00082337 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82137 -0.00070 -0.00024 -0.00101 -0.00117 2.82020 R2 2.79655 -0.00096 0.00013 -0.00260 -0.00248 2.79407 R3 2.09178 0.00071 -0.00011 0.00318 0.00307 2.09486 R4 2.95680 -0.00086 0.00007 -0.00513 -0.00506 2.95173 R5 2.57087 0.00065 -0.00002 0.00132 0.00135 2.57223 R6 2.89007 -0.00127 -0.00066 0.00525 0.00458 2.89466 R7 2.67395 -0.00054 0.00016 -0.00303 -0.00287 2.67108 R8 2.04264 -0.00015 -0.00003 0.00010 0.00007 2.04271 R9 2.64389 0.00003 -0.00011 0.00147 0.00130 2.64519 R10 2.04741 0.00012 0.00001 0.00013 0.00013 2.04755 R11 2.57369 -0.00051 0.00018 -0.00278 -0.00265 2.57104 R12 2.04208 0.00004 0.00002 -0.00014 -0.00012 2.04196 R13 2.04534 0.00012 -0.00005 0.00059 0.00054 2.04588 R14 2.26365 0.00453 0.00042 -0.00268 -0.00227 2.26138 R15 2.54756 -0.01017 -0.00046 -0.00376 -0.00422 2.54334 R16 1.83679 0.00078 0.00013 -0.00041 -0.00029 1.83650 R17 2.27751 -0.00164 0.00042 -0.00678 -0.00636 2.27116 R18 2.30507 -0.00059 -0.00041 0.00454 0.00413 2.30920 A1 2.04491 0.00036 -0.00028 0.00615 0.00585 2.05077 A2 1.84920 -0.00034 -0.00002 -0.00093 -0.00099 1.84821 A3 2.04648 0.00126 -0.00164 0.02208 0.02028 2.06676 A4 1.83410 -0.00086 0.00132 -0.02789 -0.02677 1.80733 A5 1.87434 -0.00087 0.00081 -0.00650 -0.00576 1.86858 A6 1.78376 0.00021 0.00014 0.00032 0.00036 1.78412 A7 2.05691 -0.00004 0.00059 -0.00744 -0.00703 2.04989 A8 2.20278 -0.00126 -0.00342 0.03600 0.03188 2.23467 A9 2.01656 0.00118 0.00282 -0.03437 -0.03184 1.98472 A10 2.12424 -0.00032 -0.00039 0.00527 0.00492 2.12916 A11 2.07353 0.00042 0.00065 -0.00796 -0.00736 2.06617 A12 2.08538 -0.00009 -0.00026 0.00279 0.00248 2.08786 A13 2.13961 0.00002 0.00009 -0.00141 -0.00136 2.13824 A14 2.06204 0.00006 0.00005 -0.00022 -0.00018 2.06186 A15 2.08144 -0.00008 -0.00014 0.00180 0.00164 2.08308 A16 2.06948 0.00010 0.00006 -0.00082 -0.00085 2.06863 A17 2.10602 -0.00012 -0.00024 0.00290 0.00269 2.10872 A18 2.10672 0.00002 0.00017 -0.00207 -0.00185 2.10487 A19 2.12051 -0.00002 -0.00003 0.00044 0.00037 2.12088 A20 2.03718 -0.00001 0.00016 -0.00224 -0.00206 2.03513 A21 2.12510 0.00003 -0.00013 0.00191 0.00180 2.12690 A22 2.08021 0.00128 0.00070 0.00825 0.00481 2.08502 A23 2.08080 -0.00127 -0.00209 0.03546 0.02922 2.11002 A24 2.10664 0.00100 0.00247 -0.01697 -0.01865 2.08799 A25 1.97416 -0.00495 -0.00029 -0.00985 -0.01015 1.96401 A26 2.01929 0.00001 -0.00017 0.00369 0.00351 2.02280 A27 2.05122 0.00100 -0.00057 0.00290 0.00232 2.05355 A28 2.21188 -0.00084 0.00070 -0.00581 -0.00512 2.20676 D1 -0.14966 0.00076 0.00083 0.01401 0.01492 -0.13474 D2 3.12427 0.00184 0.00068 0.07206 0.07349 -3.08542 D3 1.88894 -0.00036 0.00233 -0.01836 -0.01622 1.87273 D4 -1.12031 0.00072 0.00218 0.03968 0.04235 -1.07796 D5 -2.41790 0.00034 0.00164 -0.00685 -0.00548 -2.42338 D6 0.85603 0.00142 0.00149 0.05120 0.05309 0.90912 D7 0.15155 -0.00074 0.00027 -0.02512 -0.02474 0.12680 D8 -3.01964 -0.00066 0.00051 -0.02064 -0.02015 -3.03979 D9 -1.89527 0.00010 -0.00050 -0.00746 -0.00776 -1.90303 D10 1.21673 0.00018 -0.00026 -0.00298 -0.00317 1.21356 D11 2.49790 0.00057 -0.00155 0.00639 0.00490 2.50280 D12 -0.67328 0.00065 -0.00131 0.01087 0.00949 -0.66379 D13 -3.02631 -0.00197 0.00357 -0.04526 -0.04162 -3.06793 D14 0.07535 0.00209 0.01107 -0.02555 -0.01441 0.06094 D15 0.91134 -0.00280 0.00467 -0.06841 -0.06386 0.84748 D16 -2.27018 0.00126 0.01218 -0.04870 -0.03665 -2.30683 D17 -1.01358 -0.00164 0.00286 -0.03552 -0.03260 -1.04618 D18 2.08808 0.00242 0.01036 -0.01581 -0.00539 2.08269 D19 0.09625 -0.00037 -0.00151 0.00857 0.00685 0.10310 D20 -3.05441 -0.00005 -0.00118 0.02023 0.01865 -3.03577 D21 3.11957 -0.00151 -0.00183 -0.03816 -0.03885 3.08072 D22 -0.03109 -0.00119 -0.00150 -0.02650 -0.02705 -0.05815 D23 2.87389 0.00260 0.00502 0.05470 0.06013 2.93402 D24 -0.08059 -0.00352 -0.00456 -0.10268 -0.10773 -0.18832 D25 -0.13804 0.00374 0.00502 0.10993 0.11544 -0.02260 D26 -3.09252 -0.00238 -0.00457 -0.04745 -0.05242 3.13824 D27 -0.03523 -0.00016 0.00113 -0.02271 -0.02134 -0.05657 D28 3.09101 -0.00002 0.00074 -0.01003 -0.00927 3.08174 D29 3.11550 -0.00048 0.00079 -0.03439 -0.03323 3.08227 D30 -0.04145 -0.00034 0.00040 -0.02172 -0.02116 -0.06261 D31 0.03029 0.00022 0.00009 0.01070 0.01071 0.04100 D32 3.12501 0.00021 -0.00022 0.01086 0.01049 3.13550 D33 -3.09578 0.00007 0.00049 -0.00209 -0.00148 -3.09726 D34 -0.00106 0.00006 0.00017 -0.00194 -0.00170 -0.00276 D35 -0.09193 0.00027 -0.00076 0.01351 0.01259 -0.07934 D36 3.08075 0.00019 -0.00101 0.00887 0.00783 3.08858 D37 3.09656 0.00029 -0.00043 0.01322 0.01269 3.10925 D38 -0.01395 0.00021 -0.00068 0.00858 0.00792 -0.00603 D39 -0.77394 0.00614 -0.01469 0.37953 0.36402 -0.40992 D40 2.55768 -0.00010 -0.02434 0.21682 0.19329 2.75097 Item Value Threshold Converged? Maximum Force 0.010167 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.284534 0.001800 NO RMS Displacement 0.051530 0.001200 NO Predicted change in Energy=-2.483907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002891 0.072782 -0.058733 2 6 0 -0.053059 0.040573 1.432258 3 6 0 1.128627 -0.040916 2.102888 4 6 0 2.373698 0.029325 1.437472 5 6 0 2.478262 0.120178 0.044568 6 6 0 1.334945 0.190264 -0.689578 7 1 0 1.353018 0.310436 -1.765369 8 1 0 3.444604 0.178049 -0.435474 9 1 0 3.275493 0.014575 2.037932 10 1 0 1.102722 -0.165540 3.176325 11 6 0 -1.283014 -0.141676 2.326889 12 8 0 -1.134739 -0.357480 3.494565 13 8 0 -2.525728 -0.084204 1.813330 14 1 0 -2.562577 0.419447 0.983006 15 1 0 -0.358467 -0.918920 -0.397603 16 7 0 -0.951266 1.049376 -0.817456 17 8 0 -0.925154 0.982424 -2.017150 18 8 0 -1.654872 1.790101 -0.147013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492387 0.000000 3 C 2.439839 1.361164 0.000000 4 C 2.803791 2.426789 1.413476 0.000000 5 C 2.477979 2.887837 2.466606 1.399775 0.000000 6 C 1.478559 2.539911 2.809604 2.372604 1.360535 7 H 2.189048 3.503526 3.890657 3.373278 2.139683 8 H 3.463871 3.967488 3.443105 2.162610 1.080558 9 H 3.887070 3.383308 2.148565 1.083514 2.149472 10 H 3.425204 2.102399 1.080957 2.162629 3.432440 11 C 2.718591 1.531786 2.424116 3.767207 4.407352 12 O 3.755696 2.362539 2.675781 4.085386 5.018408 13 O 3.150108 2.504971 3.666065 4.915134 5.311328 14 H 2.790523 2.577412 3.884721 4.972479 5.136174 15 H 1.108551 2.088609 3.038880 3.425112 3.053239 16 N 1.561990 2.624057 3.747413 4.144948 3.656249 17 O 2.350343 3.680495 4.715925 4.870856 4.071534 18 O 2.388547 2.849693 4.020267 4.673361 4.461854 6 7 8 9 10 6 C 0.000000 7 H 1.082633 0.000000 8 H 2.124942 2.482112 0.000000 9 H 3.351999 4.271831 2.484564 0.000000 10 H 3.889180 4.970869 4.318281 2.459535 0.000000 11 C 4.007863 4.888726 5.484819 4.570327 2.532557 12 O 4.889419 5.856787 6.058248 4.659437 2.268115 13 O 4.609195 5.292211 6.385198 5.806408 3.876857 14 H 4.247439 4.785115 6.177101 5.946414 4.311295 15 H 2.045283 2.512226 3.958297 4.473131 3.933905 16 N 2.445647 2.598903 4.497643 5.204762 4.652437 17 O 2.738250 2.388520 4.716301 5.918264 5.692300 18 O 3.434074 3.722350 5.355985 5.677585 4.740615 11 12 13 14 15 11 C 0.000000 12 O 1.196672 0.000000 13 O 1.345878 2.199110 0.000000 14 H 1.938598 2.991700 0.971833 0.000000 15 H 2.980227 4.008340 3.206555 2.924963 0.000000 16 N 3.378694 4.539431 3.268787 2.496957 2.098065 17 O 4.501371 5.676115 4.286270 3.463962 2.561089 18 O 3.160733 4.259546 2.848570 1.994884 3.013678 16 17 18 16 N 0.000000 17 O 1.201844 0.000000 18 O 1.221977 2.163849 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 0.685284 0.205861 -0.425639 2 6 0 -0.551830 -0.538111 -0.047122 3 6 0 -0.427590 -1.866716 0.221471 4 6 0 0.831920 -2.506437 0.269475 5 6 0 2.027057 -1.837410 -0.019351 6 6 0 1.974135 -0.509640 -0.311383 7 1 0 2.869072 0.071175 -0.495332 8 1 0 2.975822 -2.352082 0.031269 9 1 0 0.862748 -3.554057 0.544329 10 1 0 -1.325810 -2.441157 0.399477 11 6 0 -2.004614 -0.060646 -0.135531 12 8 0 -2.893136 -0.849734 0.005510 13 8 0 -2.293963 1.228644 -0.391258 14 1 0 -1.568340 1.828173 -0.149402 15 1 0 0.596687 0.409640 -1.511691 16 7 0 0.901614 1.636550 0.162701 17 8 0 1.871744 2.225563 -0.232696 18 8 0 0.074399 2.053158 0.959810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553832 1.0107723 0.5713668 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 693.1787802106 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 0.685284 0.205861 -0.425639 2 C 2 1.9255 1.100 -0.551830 -0.538111 -0.047122 3 C 3 1.9255 1.100 -0.427590 -1.866716 0.221471 4 C 4 1.9255 1.100 0.831920 -2.506437 0.269475 5 C 5 1.9255 1.100 2.027057 -1.837410 -0.019351 6 C 6 1.9255 1.100 1.974135 -0.509640 -0.311383 7 H 7 1.4430 1.100 2.869072 0.071175 -0.495332 8 H 8 1.4430 1.100 2.975822 -2.352082 0.031269 9 H 9 1.4430 1.100 0.862748 -3.554057 0.544329 10 H 10 1.4430 1.100 -1.325810 -2.441157 0.399477 11 C 11 1.9255 1.100 -2.004614 -0.060646 -0.135531 12 O 12 1.7500 1.100 -2.893136 -0.849734 0.005510 13 O 13 1.7500 1.100 -2.293963 1.228644 -0.391258 14 H 14 1.4430 1.100 -1.568340 1.828173 -0.149402 15 H 15 1.4430 1.100 0.596687 0.409640 -1.511691 16 N 16 1.8300 1.100 0.901614 1.636550 0.162701 17 O 17 1.7500 1.100 1.871744 2.225563 -0.232696 18 O 18 1.7500 1.100 0.074399 2.053158 0.959810 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.43D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995990 0.002882 -0.001732 0.089404 Ang= 10.27 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= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1080 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 467 44. Error on total polarization charges = 0.00854 SCF Done: E(RB3LYP) = -625.857505022 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0038 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 -0.000246634 0.001114998 -0.000711401 2 6 -0.000076964 -0.000928197 0.001972144 3 6 0.001030854 0.000733703 -0.000423589 4 6 0.000645067 -0.000074351 -0.001194620 5 6 0.000974366 -0.000481389 0.001188321 6 6 -0.000881592 -0.000235543 0.000410354 7 1 -0.000009007 0.000451177 0.000325649 8 1 0.000277534 -0.000261169 0.000237932 9 1 0.000176473 0.000236192 -0.000179991 10 1 0.000835780 0.000439665 -0.000299915 11 6 -0.013775023 0.006591352 -0.009111761 12 8 0.002774236 -0.004670222 0.006805123 13 8 0.010531295 0.001382350 -0.001150297 14 1 0.000169659 -0.000656126 -0.000261512 15 1 -0.000921234 -0.000732949 0.000584150 16 7 -0.005344789 0.001252900 0.004051994 17 8 0.001536303 0.000229010 -0.003489081 18 8 0.002303675 -0.004391401 0.001246499 ------------------------------------------------------------------- Cartesian Forces: Max 0.013775023 RMS 0.003364095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010024169 RMS 0.002718824 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 5 6 DE= -1.13D-03 DEPred=-2.48D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.81D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00405 0.00747 0.01120 0.01332 Eigenvalues --- 0.01714 0.01956 0.01981 0.02128 0.02290 Eigenvalues --- 0.02349 0.03662 0.04545 0.05541 0.06077 Eigenvalues --- 0.07474 0.15944 0.15980 0.15993 0.16001 Eigenvalues --- 0.16076 0.19388 0.20947 0.21986 0.22900 Eigenvalues --- 0.24630 0.24899 0.24991 0.26050 0.27180 Eigenvalues --- 0.31797 0.32501 0.32984 0.33643 0.35537 Eigenvalues --- 0.35633 0.35895 0.35902 0.39937 0.41554 Eigenvalues --- 0.44389 0.49640 0.52764 0.53180 0.57540 Eigenvalues --- 0.98990 1.00084 1.02343 RFO step: Lambda=-1.79190987D-03 EMin= 1.24904180D-03 Quartic linear search produced a step of -0.30116. Iteration 1 RMS(Cart)= 0.06146271 RMS(Int)= 0.00233939 Iteration 2 RMS(Cart)= 0.00369233 RMS(Int)= 0.00041890 Iteration 3 RMS(Cart)= 0.00001576 RMS(Int)= 0.00041877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82020 -0.00299 0.00035 -0.00811 -0.00774 2.81246 R2 2.79407 -0.00013 0.00075 -0.00756 -0.00682 2.78726 R3 2.09486 0.00078 -0.00093 0.00355 0.00262 2.09748 R4 2.95173 -0.00177 0.00152 -0.01074 -0.00921 2.94252 R5 2.57223 0.00170 -0.00041 0.00170 0.00135 2.57358 R6 2.89466 -0.00225 -0.00138 -0.01524 -0.01662 2.87804 R7 2.67108 0.00085 0.00086 0.00056 0.00143 2.67251 R8 2.04271 -0.00037 -0.00002 -0.00057 -0.00059 2.04212 R9 2.64519 -0.00102 -0.00039 0.00010 -0.00032 2.64487 R10 2.04755 0.00004 -0.00004 0.00044 0.00040 2.04795 R11 2.57104 0.00133 0.00080 0.00013 0.00086 2.57190 R12 2.04196 0.00013 0.00004 0.00023 0.00027 2.04223 R13 2.04588 -0.00027 -0.00016 0.00049 0.00033 2.04621 R14 2.26138 0.00783 0.00068 0.00869 0.00937 2.27075 R15 2.54334 -0.00932 0.00127 -0.02811 -0.02684 2.51650 R16 1.83650 -0.00012 0.00009 0.00055 0.00064 1.83714 R17 2.27116 0.00350 0.00191 0.00034 0.00225 2.27341 R18 2.30920 -0.00330 -0.00124 -0.00406 -0.00530 2.30390 A1 2.05077 -0.00002 -0.00176 0.00684 0.00515 2.05592 A2 1.84821 0.00087 0.00030 -0.00290 -0.00263 1.84558 A3 2.06676 -0.00483 -0.00611 -0.00130 -0.00729 2.05948 A4 1.80733 -0.00015 0.00806 -0.01780 -0.00947 1.79785 A5 1.86858 0.00471 0.00173 0.00477 0.00628 1.87486 A6 1.78412 -0.00032 -0.00011 0.00723 0.00716 1.79129 A7 2.04989 0.00076 0.00212 0.00211 0.00390 2.05379 A8 2.23467 -0.01002 -0.00960 -0.04134 -0.05088 2.18379 A9 1.98472 0.00927 0.00959 0.02811 0.03689 2.02161 A10 2.12916 -0.00071 -0.00148 -0.00462 -0.00603 2.12313 A11 2.06617 0.00121 0.00222 0.00743 0.00956 2.07573 A12 2.08786 -0.00049 -0.00075 -0.00286 -0.00372 2.08414 A13 2.13824 -0.00007 0.00041 0.00130 0.00168 2.13993 A14 2.06186 0.00031 0.00005 0.00133 0.00139 2.06325 A15 2.08308 -0.00024 -0.00049 -0.00259 -0.00308 2.08000 A16 2.06863 -0.00021 0.00026 0.00059 0.00076 2.06939 A17 2.10872 -0.00027 -0.00081 -0.00161 -0.00239 2.10633 A18 2.10487 0.00046 0.00056 0.00065 0.00123 2.10609 A19 2.12088 0.00019 -0.00011 -0.00327 -0.00340 2.11748 A20 2.03513 -0.00011 0.00062 0.00193 0.00255 2.03767 A21 2.12690 -0.00008 -0.00054 0.00155 0.00101 2.12791 A22 2.08502 0.00207 -0.00145 0.01130 0.01090 2.09592 A23 2.11002 -0.00817 -0.00880 -0.03225 -0.03999 2.07002 A24 2.08799 0.00606 0.00562 0.02119 0.02787 2.11586 A25 1.96401 -0.00009 0.00306 -0.03540 -0.03235 1.93166 A26 2.02280 0.00175 -0.00106 0.00304 0.00152 2.02432 A27 2.05355 -0.00508 -0.00070 -0.00749 -0.00865 2.04489 A28 2.20676 0.00333 0.00154 0.00385 0.00493 2.21169 D1 -0.13474 -0.00040 -0.00449 0.03356 0.02911 -0.10563 D2 -3.08542 -0.00156 -0.02213 0.10566 0.08232 -3.00310 D3 1.87273 0.00001 0.00488 0.01293 0.01819 1.89091 D4 -1.07796 -0.00115 -0.01276 0.08503 0.07140 -1.00656 D5 -2.42338 -0.00242 0.00165 0.01928 0.02135 -2.40204 D6 0.90912 -0.00358 -0.01599 0.09138 0.07455 0.98367 D7 0.12680 0.00081 0.00745 -0.02242 -0.01514 0.11167 D8 -3.03979 0.00092 0.00607 -0.01286 -0.00677 -3.04656 D9 -1.90303 -0.00016 0.00234 -0.00996 -0.00792 -1.91095 D10 1.21356 -0.00005 0.00095 -0.00039 0.00045 1.21401 D11 2.50280 -0.00139 -0.00148 -0.01251 -0.01420 2.48860 D12 -0.66379 -0.00128 -0.00286 -0.00295 -0.00583 -0.66963 D13 -3.06793 -0.00028 0.01253 -0.03501 -0.02253 -3.09046 D14 0.06094 -0.00034 0.00434 -0.08186 -0.07756 -0.01662 D15 0.84748 -0.00058 0.01923 -0.04925 -0.02989 0.81760 D16 -2.30683 -0.00064 0.01104 -0.09610 -0.08491 -2.39174 D17 -1.04618 -0.00185 0.00982 -0.03416 -0.02444 -1.07062 D18 2.08269 -0.00191 0.00162 -0.08101 -0.07947 2.00322 D19 0.10310 -0.00008 -0.00206 -0.01990 -0.02165 0.08145 D20 -3.03577 0.00011 -0.00562 0.00153 -0.00344 -3.03921 D21 3.08072 -0.00106 0.01170 -0.08902 -0.07912 3.00160 D22 -0.05815 -0.00087 0.00815 -0.06760 -0.06091 -0.11906 D23 2.93402 -0.00234 -0.01811 -0.09028 -0.10840 2.82562 D24 -0.18832 -0.00036 0.03244 -0.10438 -0.07180 -0.26012 D25 -0.02260 -0.00277 -0.03477 -0.01837 -0.05326 -0.07587 D26 3.13824 -0.00079 0.01579 -0.03246 -0.01667 3.12158 D27 -0.05657 0.00023 0.00643 -0.00817 -0.00211 -0.05867 D28 3.08174 0.00009 0.00279 0.00384 0.00657 3.08831 D29 3.08227 0.00005 0.01001 -0.02984 -0.02039 3.06188 D30 -0.06261 -0.00009 0.00637 -0.01783 -0.01171 -0.07432 D31 0.04100 0.00023 -0.00323 0.02106 0.01793 0.05893 D32 3.13550 -0.00017 -0.00316 0.01210 0.00910 -3.13858 D33 -3.09726 0.00038 0.00045 0.00890 0.00916 -3.08809 D34 -0.00276 -0.00003 0.00051 -0.00005 0.00034 -0.00242 D35 -0.07934 -0.00071 -0.00379 -0.00425 -0.00788 -0.08722 D36 3.08858 -0.00082 -0.00236 -0.01431 -0.01670 3.07188 D37 3.10925 -0.00028 -0.00382 0.00475 0.00104 3.11029 D38 -0.00603 -0.00040 -0.00239 -0.00532 -0.00778 -0.01380 D39 -0.40992 -0.00043 -0.10963 0.06751 -0.04203 -0.45194 D40 2.75097 0.00160 -0.05821 0.05350 -0.00480 2.74617 Item Value Threshold Converged? Maximum Force 0.010024 0.000450 NO RMS Force 0.002719 0.000300 NO Maximum Displacement 0.230303 0.001800 NO RMS Displacement 0.060846 0.001200 NO Predicted change in Energy=-1.245837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006271 0.086109 -0.031265 2 6 0 -0.046387 0.076413 1.456454 3 6 0 1.140715 0.011854 2.120784 4 6 0 2.377431 0.053500 1.436054 5 6 0 2.465526 0.093696 0.039801 6 6 0 1.314543 0.162960 -0.683206 7 1 0 1.320833 0.260611 -1.761583 8 1 0 3.427687 0.122152 -0.451476 9 1 0 3.288460 0.048882 2.022970 10 1 0 1.132850 -0.093002 3.196302 11 6 0 -1.291856 -0.169423 2.297808 12 8 0 -1.186287 -0.479351 3.453973 13 8 0 -2.483863 -0.096550 1.708602 14 1 0 -2.446988 0.484519 0.930067 15 1 0 -0.384400 -0.907813 -0.349225 16 7 0 -0.954379 1.067187 -0.781721 17 8 0 -0.931932 1.006543 -1.983018 18 8 0 -1.690298 1.760507 -0.100464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488292 0.000000 3 C 2.439756 1.361879 0.000000 4 C 2.799308 2.424012 1.414234 0.000000 5 C 2.472831 2.883906 2.468262 1.399607 0.000000 6 C 1.474952 2.537276 2.813434 2.373389 1.360992 7 H 2.187614 3.501283 3.894496 3.374045 2.140834 8 H 3.459761 3.963771 3.443680 2.161139 1.080702 9 H 3.882850 3.382736 2.150290 1.083728 2.147601 10 H 3.427371 2.108642 1.080646 2.160768 3.431382 11 C 2.672566 1.522992 2.445731 3.775709 4.391554 12 O 3.722777 2.366078 2.726465 4.129892 5.031967 13 O 3.032979 2.456579 3.649549 4.871239 5.226618 14 H 2.653297 2.491288 3.809571 4.869991 5.007805 15 H 1.109937 2.084091 3.045113 3.426231 3.045725 16 N 1.557115 2.610653 3.731981 4.128807 3.649429 17 O 2.348060 3.671417 4.703878 4.852858 4.058055 18 O 2.375783 2.821809 4.000796 4.671314 4.479822 6 7 8 9 10 6 C 0.000000 7 H 1.082808 0.000000 8 H 2.126204 2.484832 0.000000 9 H 3.351530 4.270741 2.479443 0.000000 10 H 3.892186 4.974033 4.314957 2.458351 0.000000 11 C 3.973693 4.846621 5.469704 4.593744 2.586954 12 O 4.876778 5.833971 6.074791 4.727595 2.365176 13 O 4.496218 5.161924 6.297633 5.782706 3.910739 14 H 4.105504 4.635902 6.045806 5.854876 4.276049 15 H 2.035806 2.503555 3.950100 4.475766 3.941666 16 N 2.444451 2.605241 4.494959 5.186995 4.639745 17 O 2.729065 2.383358 4.704684 5.897183 5.683105 18 O 3.452653 3.751787 5.385275 5.676853 4.719569 11 12 13 14 15 11 C 0.000000 12 O 1.201631 0.000000 13 O 1.331674 2.208293 0.000000 14 H 1.905960 2.981361 0.972171 0.000000 15 H 2.894043 3.910361 3.049679 2.798115 0.000000 16 N 3.335655 4.515159 3.145681 2.344696 2.100608 17 O 4.453977 5.642114 4.153716 3.324750 2.575622 18 O 3.104045 4.231431 2.711295 1.806300 2.981138 16 17 18 16 N 0.000000 17 O 1.203036 0.000000 18 O 1.219172 2.165084 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 0.643425 0.244626 -0.407458 2 6 0 -0.517582 -0.587416 0.010614 3 6 0 -0.286193 -1.899214 0.294091 4 6 0 1.020830 -2.439347 0.292527 5 6 0 2.146852 -1.688396 -0.063911 6 6 0 1.983645 -0.369034 -0.355368 7 1 0 2.824345 0.276946 -0.575382 8 1 0 3.131527 -2.133682 -0.056824 9 1 0 1.146324 -3.478038 0.575085 10 1 0 -1.126777 -2.544354 0.506243 11 6 0 -1.979931 -0.188374 -0.137046 12 8 0 -2.841104 -1.024558 -0.081432 13 8 0 -2.270448 1.086084 -0.391432 14 1 0 -1.567134 1.670833 -0.061985 15 1 0 0.499778 0.439501 -1.490671 16 7 0 0.764641 1.680066 0.183665 17 8 0 1.685668 2.340341 -0.220119 18 8 0 -0.114968 2.044541 0.945128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1566313 1.0342580 0.5799105 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 696.7502605400 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 0.643425 0.244626 -0.407458 2 C 2 1.9255 1.100 -0.517582 -0.587416 0.010614 3 C 3 1.9255 1.100 -0.286193 -1.899214 0.294091 4 C 4 1.9255 1.100 1.020830 -2.439347 0.292527 5 C 5 1.9255 1.100 2.146852 -1.688396 -0.063911 6 C 6 1.9255 1.100 1.983645 -0.369034 -0.355368 7 H 7 1.4430 1.100 2.824345 0.276946 -0.575382 8 H 8 1.4430 1.100 3.131527 -2.133682 -0.056824 9 H 9 1.4430 1.100 1.146324 -3.478038 0.575085 10 H 10 1.4430 1.100 -1.126777 -2.544354 0.506243 11 C 11 1.9255 1.100 -1.979931 -0.188374 -0.137046 12 O 12 1.7500 1.100 -2.841104 -1.024558 -0.081432 13 O 13 1.7500 1.100 -2.270448 1.086084 -0.391432 14 H 14 1.4430 1.100 -1.567134 1.670833 -0.061985 15 H 15 1.4430 1.100 0.499778 0.439501 -1.490671 16 N 16 1.8300 1.100 0.764641 1.680066 0.183665 17 O 17 1.7500 1.100 1.685668 2.340341 -0.220119 18 O 18 1.7500 1.100 -0.114968 2.044541 0.945128 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.42D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999400 -0.000464 0.001451 -0.034602 Ang= -3.97 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= 7574763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1042 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1299 606. Error on total polarization charges = 0.00862 SCF Done: E(RB3LYP) = -625.858038340 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 0.002843063 -0.000391778 -0.003272912 2 6 0.003281074 -0.003015255 0.002137462 3 6 -0.000772808 0.001011533 -0.000782048 4 6 0.000750402 0.000375700 -0.000310876 5 6 0.001225871 -0.000198302 0.000445123 6 6 0.001505443 0.001256186 0.000372520 7 1 0.000077194 0.000473449 0.000500740 8 1 0.000098837 -0.000410828 0.000243521 9 1 -0.000139940 0.000268705 -0.000024402 10 1 -0.000246538 -0.000009173 0.000276553 11 6 -0.004385160 0.002699261 -0.000722318 12 8 0.001759194 -0.002170772 0.001174962 13 8 0.001500734 0.000009562 0.003070520 14 1 -0.003063788 0.001616376 -0.001059059 15 1 -0.001280409 0.000140751 0.000438769 16 7 -0.005731892 -0.009310004 -0.002502627 17 8 0.002385133 0.003996406 -0.000365397 18 8 0.000193592 0.003658183 0.000379469 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310004 RMS 0.002265313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008148971 RMS 0.002085376 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 5 6 7 DE= -5.33D-04 DEPred=-1.25D-03 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.90D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00439 0.00723 0.01332 0.01717 Eigenvalues --- 0.01940 0.01971 0.02113 0.02275 0.02347 Eigenvalues --- 0.02708 0.03767 0.04568 0.05525 0.06302 Eigenvalues --- 0.07461 0.15947 0.15986 0.15998 0.16001 Eigenvalues --- 0.17304 0.19614 0.21953 0.22141 0.22864 Eigenvalues --- 0.24335 0.24914 0.25148 0.27053 0.27705 Eigenvalues --- 0.31765 0.32485 0.32941 0.34916 0.35539 Eigenvalues --- 0.35693 0.35895 0.35902 0.41488 0.44122 Eigenvalues --- 0.49168 0.50408 0.52512 0.54426 0.54746 Eigenvalues --- 0.99196 1.00242 1.00672 RFO step: Lambda=-2.79605121D-03 EMin= 6.66655151D-04 Quartic linear search produced a step of -0.35118. Iteration 1 RMS(Cart)= 0.09087385 RMS(Int)= 0.01110315 Iteration 2 RMS(Cart)= 0.01044164 RMS(Int)= 0.00047796 Iteration 3 RMS(Cart)= 0.00023505 RMS(Int)= 0.00040968 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00040968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81246 0.00511 0.00272 0.00145 0.00418 2.81664 R2 2.78726 0.00255 0.00239 -0.00123 0.00118 2.78844 R3 2.09748 0.00018 -0.00092 0.00646 0.00554 2.10302 R4 2.94252 0.00210 0.00324 -0.00949 -0.00625 2.93627 R5 2.57358 -0.00022 -0.00047 0.00525 0.00475 2.57833 R6 2.87804 0.00444 0.00584 0.00739 0.01323 2.89127 R7 2.67251 0.00007 -0.00050 -0.00055 -0.00108 2.67144 R8 2.04212 0.00028 0.00021 -0.00068 -0.00047 2.04165 R9 2.64487 -0.00133 0.00011 -0.00302 -0.00291 2.64196 R10 2.04795 -0.00013 -0.00014 0.00019 0.00005 2.04800 R11 2.57190 0.00083 -0.00030 -0.00013 -0.00040 2.57150 R12 2.04223 -0.00003 -0.00010 0.00030 0.00021 2.04244 R13 2.04621 -0.00045 -0.00012 -0.00069 -0.00080 2.04541 R14 2.27075 0.00185 -0.00329 0.00794 0.00465 2.27540 R15 2.51650 0.00059 0.00943 -0.02501 -0.01558 2.50092 R16 1.83714 0.00170 -0.00022 0.00139 0.00117 1.83831 R17 2.27341 0.00020 -0.00079 -0.00334 -0.00413 2.26928 R18 2.30390 0.00219 0.00186 0.00155 0.00341 2.30731 A1 2.05592 -0.00205 -0.00181 0.00402 0.00208 2.05799 A2 1.84558 0.00017 0.00092 -0.00389 -0.00292 1.84266 A3 2.05948 0.00219 0.00256 0.00922 0.01161 2.07109 A4 1.79785 0.00101 0.00333 -0.01934 -0.01614 1.78171 A5 1.87486 -0.00008 -0.00220 0.00825 0.00602 1.88088 A6 1.79129 -0.00128 -0.00252 -0.00515 -0.00761 1.78368 A7 2.05379 -0.00126 -0.00137 -0.01036 -0.01154 2.04225 A8 2.18379 0.00654 0.01787 0.00960 0.02740 2.21118 A9 2.02161 -0.00509 -0.01295 -0.00602 -0.01864 2.00297 A10 2.12313 0.00213 0.00212 0.00700 0.00906 2.13219 A11 2.07573 -0.00131 -0.00336 -0.00207 -0.00539 2.07033 A12 2.08414 -0.00080 0.00131 -0.00489 -0.00355 2.08060 A13 2.13993 0.00002 -0.00059 -0.00089 -0.00149 2.13843 A14 2.06325 -0.00005 -0.00049 0.00201 0.00152 2.06477 A15 2.08000 0.00003 0.00108 -0.00110 -0.00002 2.07998 A16 2.06939 -0.00032 -0.00027 -0.00275 -0.00299 2.06641 A17 2.10633 -0.00011 0.00084 0.00011 0.00094 2.10727 A18 2.10609 0.00044 -0.00043 0.00236 0.00192 2.10801 A19 2.11748 0.00146 0.00119 0.00186 0.00307 2.12055 A20 2.03767 -0.00065 -0.00089 -0.00207 -0.00300 2.03467 A21 2.12791 -0.00082 -0.00036 0.00006 -0.00034 2.12758 A22 2.09592 -0.00590 -0.00383 -0.00562 -0.00998 2.08594 A23 2.07002 0.00815 0.01404 0.01471 0.02823 2.09826 A24 2.11586 -0.00226 -0.00979 -0.00658 -0.01690 2.09896 A25 1.93166 0.00529 0.01136 -0.00432 0.00704 1.93870 A26 2.02432 0.00123 -0.00053 0.01312 0.01063 2.03494 A27 2.04489 0.00086 0.00304 -0.01386 -0.01278 2.03211 A28 2.21169 -0.00174 -0.00173 0.00709 0.00340 2.21509 D1 -0.10563 -0.00008 -0.01022 -0.00294 -0.01311 -0.11874 D2 -3.00310 -0.00022 -0.02891 0.03202 0.00362 -2.99949 D3 1.89091 0.00019 -0.00639 -0.02778 -0.03427 1.85664 D4 -1.00656 0.00004 -0.02507 0.00717 -0.01754 -1.02410 D5 -2.40204 -0.00011 -0.00750 -0.03197 -0.03961 -2.44165 D6 0.98367 -0.00025 -0.02618 0.00298 -0.02288 0.96079 D7 0.11167 0.00023 0.00532 0.00923 0.01466 0.12632 D8 -3.04656 -0.00007 0.00238 -0.00060 0.00180 -3.04476 D9 -1.91095 0.00036 0.00278 0.02549 0.02840 -1.88255 D10 1.21401 0.00006 -0.00016 0.01567 0.01554 1.22955 D11 2.48860 0.00139 0.00499 0.03616 0.04127 2.52987 D12 -0.66963 0.00109 0.00205 0.02633 0.02842 -0.64121 D13 -3.09046 -0.00358 0.00791 -0.22418 -0.21615 2.97657 D14 -0.01662 0.00146 0.02724 -0.13008 -0.10279 -0.11941 D15 0.81760 -0.00259 0.01050 -0.24853 -0.23812 0.57948 D16 -2.39174 0.00245 0.02982 -0.15443 -0.12476 -2.51650 D17 -1.07062 -0.00316 0.00858 -0.22794 -0.21929 -1.28992 D18 2.00322 0.00188 0.02791 -0.13384 -0.10593 1.89729 D19 0.08145 0.00014 0.00760 0.00269 0.01015 0.09160 D20 -3.03921 -0.00043 0.00121 0.00056 0.00148 -3.03773 D21 3.00160 0.00186 0.02779 -0.02673 0.00184 3.00344 D22 -0.11906 0.00129 0.02139 -0.02885 -0.00683 -0.12589 D23 2.82562 -0.00193 0.03807 -0.20595 -0.16790 2.65772 D24 -0.26012 -0.00156 0.02522 -0.25622 -0.23107 -0.49119 D25 -0.07587 -0.00251 0.01870 -0.17097 -0.15220 -0.22807 D26 3.12158 -0.00214 0.00585 -0.22124 -0.21537 2.90621 D27 -0.05867 -0.00003 0.00074 -0.00814 -0.00728 -0.06596 D28 3.08831 -0.00026 -0.00231 -0.01203 -0.01434 3.07396 D29 3.06188 0.00054 0.00716 -0.00598 0.00142 3.06330 D30 -0.07432 0.00031 0.00411 -0.00986 -0.00564 -0.07997 D31 0.05893 -0.00009 -0.00630 0.01299 0.00663 0.06556 D32 -3.13858 0.00007 -0.00320 0.00747 0.00420 -3.13438 D33 -3.08809 0.00015 -0.00322 0.01692 0.01375 -3.07434 D34 -0.00242 0.00031 -0.00012 0.01140 0.01132 0.00890 D35 -0.08722 -0.00019 0.00277 -0.01344 -0.01074 -0.09795 D36 3.07188 0.00012 0.00587 -0.00309 0.00283 3.07470 D37 3.11029 -0.00033 -0.00037 -0.00784 -0.00827 3.10202 D38 -0.01380 -0.00002 0.00273 0.00251 0.00529 -0.00851 D39 -0.45194 -0.00145 0.01476 0.24539 0.26011 -0.19184 D40 2.74617 -0.00096 0.00168 0.19448 0.19622 2.94238 Item Value Threshold Converged? Maximum Force 0.008149 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.372856 0.001800 NO RMS Displacement 0.095669 0.001200 NO Predicted change in Energy=-2.300900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005103 0.070740 -0.047763 2 6 0 -0.061744 0.071995 1.441662 3 6 0 1.127966 0.013995 2.107088 4 6 0 2.370034 0.064386 1.433908 5 6 0 2.468513 0.099177 0.039749 6 6 0 1.320858 0.162110 -0.688706 7 1 0 1.332192 0.252931 -1.767212 8 1 0 3.433889 0.130761 -0.445230 9 1 0 3.276320 0.077824 2.028033 10 1 0 1.114960 -0.084884 3.182871 11 6 0 -1.294828 -0.186203 2.309829 12 8 0 -1.157048 -0.645178 3.414452 13 8 0 -2.503227 0.100757 1.852790 14 1 0 -2.452568 0.622702 1.033444 15 1 0 -0.344962 -0.942262 -0.358886 16 7 0 -0.975352 0.997554 -0.831309 17 8 0 -0.783667 1.101094 -2.012230 18 8 0 -1.820848 1.581295 -0.171635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490502 0.000000 3 C 2.435250 1.364391 0.000000 4 C 2.799403 2.431802 1.413663 0.000000 5 C 2.475326 2.892801 2.465402 1.398065 0.000000 6 C 1.475577 2.541294 2.806351 2.369770 1.360779 7 H 2.185877 3.503237 3.887030 3.370435 2.140088 8 H 3.462404 3.972815 3.441691 2.160405 1.080811 9 H 3.882874 3.389179 2.150755 1.083753 2.146224 10 H 3.422828 2.107380 1.080396 2.157861 3.427127 11 C 2.699564 1.529992 2.439490 3.776406 4.404252 12 O 3.718393 2.367684 2.713854 4.106866 5.008730 13 O 3.139049 2.476024 3.641121 4.891366 5.292006 14 H 2.731988 2.487159 3.787276 4.871301 5.047628 15 H 1.112868 2.085882 3.027370 3.405679 3.026408 16 N 1.553806 2.618729 3.745065 4.146518 3.664155 17 O 2.350941 3.675540 4.669572 4.785024 3.973805 18 O 2.365176 2.824033 4.042835 4.737328 4.543124 6 7 8 9 10 6 C 0.000000 7 H 1.082383 0.000000 8 H 2.127243 2.485899 0.000000 9 H 3.348373 4.267808 2.478842 0.000000 10 H 3.884907 4.966350 4.311270 2.455932 0.000000 11 C 3.994289 4.869942 5.481932 4.587429 2.565063 12 O 4.860827 5.818296 6.047804 4.701026 2.351506 13 O 4.592014 5.276175 6.366408 5.782249 3.859386 14 H 4.173331 4.722797 6.089241 5.840056 4.224686 15 H 2.025679 2.494938 3.929192 4.455518 3.925623 16 N 2.447628 2.599065 4.510187 5.205617 4.653463 17 O 2.657523 2.292656 4.602696 5.818444 5.656890 18 O 3.485938 3.775193 5.458129 5.751529 4.758974 11 12 13 14 15 11 C 0.000000 12 O 1.204091 0.000000 13 O 1.323427 2.192580 0.000000 14 H 1.903641 2.992506 0.972790 0.000000 15 H 2.931878 3.871153 3.261520 2.971481 0.000000 16 N 3.371957 4.556103 3.216059 2.408316 2.093672 17 O 4.538569 5.712947 4.346947 3.505741 2.664828 18 O 3.091668 4.272919 2.599217 1.664387 2.929444 16 17 18 16 N 0.000000 17 O 1.200849 0.000000 18 O 1.220978 2.166594 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 0.659265 0.223988 -0.418119 2 6 0 -0.536366 -0.552523 0.016731 3 6 0 -0.344228 -1.869403 0.317519 4 6 0 0.940761 -2.458519 0.331264 5 6 0 2.093158 -1.757160 -0.035699 6 6 0 1.976419 -0.437125 -0.344889 7 1 0 2.838799 0.174426 -0.576967 8 1 0 3.060867 -2.238275 -0.020859 9 1 0 1.028264 -3.493456 0.640730 10 1 0 -1.206777 -2.480422 0.540946 11 6 0 -2.001011 -0.136839 -0.134595 12 8 0 -2.852002 -0.984079 -0.223103 13 8 0 -2.330581 1.144651 -0.159598 14 1 0 -1.577967 1.704558 0.098082 15 1 0 0.535103 0.375280 -1.513641 16 7 0 0.830223 1.679903 0.097050 17 8 0 1.883684 2.210016 -0.129306 18 8 0 -0.103331 2.144919 0.731893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1731452 1.0194336 0.5697572 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 696.1051081729 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 0.659265 0.223988 -0.418119 2 C 2 1.9255 1.100 -0.536366 -0.552523 0.016731 3 C 3 1.9255 1.100 -0.344228 -1.869403 0.317519 4 C 4 1.9255 1.100 0.940761 -2.458519 0.331264 5 C 5 1.9255 1.100 2.093158 -1.757160 -0.035699 6 C 6 1.9255 1.100 1.976419 -0.437125 -0.344889 7 H 7 1.4430 1.100 2.838799 0.174426 -0.576967 8 H 8 1.4430 1.100 3.060867 -2.238275 -0.020859 9 H 9 1.4430 1.100 1.028264 -3.493456 0.640730 10 H 10 1.4430 1.100 -1.206777 -2.480422 0.540946 11 C 11 1.9255 1.100 -2.001011 -0.136839 -0.134595 12 O 12 1.7500 1.100 -2.852002 -0.984079 -0.223103 13 O 13 1.7500 1.100 -2.330581 1.144651 -0.159598 14 H 14 1.4430 1.100 -1.577967 1.704558 0.098082 15 H 15 1.4430 1.100 0.535103 0.375280 -1.513641 16 N 16 1.8300 1.100 0.830223 1.679903 0.097050 17 O 17 1.7500 1.100 1.883684 2.210016 -0.129306 18 O 18 1.7500 1.100 -0.103331 2.144919 0.731893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.53D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999861 0.004554 0.001598 0.015949 Ang= 1.91 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 2.78D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1032 105. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1307 640. Error on total polarization charges = 0.00865 SCF Done: E(RB3LYP) = -625.859078470 A.U. after 14 cycles NFock= 14 Conv=0.33D-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 0.001107330 -0.003922690 -0.005498794 2 6 0.003696265 -0.006171999 0.002262682 3 6 -0.000664902 0.001677944 -0.000852737 4 6 -0.000094864 0.001102790 0.000797381 5 6 0.000697908 -0.000104930 -0.000073268 6 6 0.001660059 0.000021488 0.000421482 7 1 0.000467642 0.000575676 0.000796524 8 1 -0.000067867 -0.000276681 0.000047155 9 1 -0.000279211 -0.000212167 0.000160830 10 1 -0.000102811 -0.000257669 0.000310550 11 6 -0.007735044 0.005556290 0.003761239 12 8 0.005058874 -0.003345901 0.000740657 13 8 0.001381651 -0.005184464 0.003352385 14 1 -0.000772455 0.004223978 -0.003977337 15 1 -0.001134239 -0.000100799 0.001552374 16 7 0.005994269 0.002555212 0.004742646 17 8 -0.005326820 0.000383469 -0.000839506 18 8 -0.003885786 0.003480452 -0.007704261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735044 RMS 0.003089781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010966153 RMS 0.002947002 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.04D-03 DEPred=-2.30D-03 R= 4.52D-01 Trust test= 4.52D-01 RLast= 6.77D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00363 0.00764 0.01330 0.01701 Eigenvalues --- 0.01885 0.01971 0.02116 0.02186 0.02283 Eigenvalues --- 0.02352 0.03688 0.05310 0.05689 0.06151 Eigenvalues --- 0.07769 0.15947 0.15986 0.15998 0.16003 Eigenvalues --- 0.16464 0.19848 0.21190 0.21987 0.22882 Eigenvalues --- 0.24217 0.24811 0.24944 0.26565 0.30882 Eigenvalues --- 0.32077 0.32542 0.32938 0.34266 0.35538 Eigenvalues --- 0.35657 0.35899 0.35902 0.41335 0.42927 Eigenvalues --- 0.45001 0.49611 0.52654 0.53669 0.54725 Eigenvalues --- 0.99104 0.99945 1.00628 RFO step: Lambda=-2.90561444D-03 EMin= 2.00642503D-03 Quartic linear search produced a step of -0.25754. Iteration 1 RMS(Cart)= 0.07758068 RMS(Int)= 0.00421766 Iteration 2 RMS(Cart)= 0.00512872 RMS(Int)= 0.00012598 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00012478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00708 -0.00108 0.01850 0.01745 2.83409 R2 2.78844 0.00255 -0.00030 0.01088 0.01059 2.79902 R3 2.10302 0.00000 -0.00143 0.00126 -0.00016 2.10285 R4 2.93627 0.00775 0.00161 0.02227 0.02388 2.96015 R5 2.57833 -0.00097 -0.00122 0.00041 -0.00079 2.57754 R6 2.89127 0.00365 -0.00341 0.01454 0.01113 2.90240 R7 2.67144 -0.00136 0.00028 -0.00213 -0.00186 2.66957 R8 2.04165 0.00034 0.00012 0.00041 0.00053 2.04218 R9 2.64196 -0.00057 0.00075 -0.00408 -0.00336 2.63860 R10 2.04800 -0.00015 -0.00001 -0.00041 -0.00042 2.04758 R11 2.57150 0.00058 0.00010 0.00264 0.00272 2.57422 R12 2.04244 -0.00009 -0.00005 -0.00002 -0.00008 2.04236 R13 2.04541 -0.00074 0.00021 -0.00270 -0.00250 2.04291 R14 2.27540 0.00253 -0.00120 0.00603 0.00483 2.28023 R15 2.50092 -0.00053 0.00401 -0.00597 -0.00195 2.49896 R16 1.83831 0.00559 -0.00030 0.00959 0.00929 1.84760 R17 2.26928 0.00001 0.00106 0.00143 0.00249 2.27177 R18 2.30731 0.00019 -0.00088 0.00012 -0.00076 2.30655 A1 2.05799 -0.00337 -0.00053 -0.01455 -0.01501 2.04298 A2 1.84266 -0.00187 0.00075 -0.01557 -0.01472 1.82794 A3 2.07109 0.00676 -0.00299 0.01926 0.01633 2.08741 A4 1.78171 0.00201 0.00416 0.01757 0.02173 1.80344 A5 1.88088 -0.00299 -0.00155 0.00276 0.00119 1.88207 A6 1.78368 -0.00071 0.00196 -0.01034 -0.00836 1.77531 A7 2.04225 -0.00008 0.00297 0.00002 0.00285 2.04510 A8 2.21118 0.00686 -0.00706 0.02059 0.01340 2.22458 A9 2.00297 -0.00666 0.00480 -0.01367 -0.00915 1.99381 A10 2.13219 0.00184 -0.00233 0.00895 0.00664 2.13884 A11 2.07033 -0.00103 0.00139 -0.00371 -0.00233 2.06800 A12 2.08060 -0.00080 0.00091 -0.00521 -0.00431 2.07629 A13 2.13843 -0.00011 0.00038 -0.00267 -0.00232 2.13611 A14 2.06477 -0.00026 -0.00039 0.00035 -0.00003 2.06474 A15 2.07998 0.00037 0.00001 0.00233 0.00235 2.08233 A16 2.06641 0.00031 0.00077 -0.00159 -0.00086 2.06555 A17 2.10727 -0.00017 -0.00024 -0.00145 -0.00168 2.10559 A18 2.10801 -0.00012 -0.00049 0.00284 0.00236 2.11037 A19 2.12055 0.00153 -0.00079 0.01046 0.00967 2.13022 A20 2.03467 -0.00024 0.00077 -0.00270 -0.00194 2.03273 A21 2.12758 -0.00129 0.00009 -0.00757 -0.00750 2.12007 A22 2.08594 -0.00783 0.00257 -0.03040 -0.02777 2.05817 A23 2.09826 0.00436 -0.00727 0.01765 0.01044 2.10870 A24 2.09896 0.00349 0.00435 0.01280 0.01721 2.11617 A25 1.93870 0.00195 -0.00181 0.02519 0.02337 1.96207 A26 2.03494 -0.00037 -0.00274 0.00284 0.00056 2.03550 A27 2.03211 0.01097 0.00329 0.02148 0.02522 2.05734 A28 2.21509 -0.01045 -0.00088 -0.02679 -0.02721 2.18788 D1 -0.11874 0.00123 0.00338 0.01474 0.01803 -0.10071 D2 -2.99949 0.00172 -0.00093 -0.01614 -0.01738 -3.01687 D3 1.85664 0.00065 0.00883 0.01815 0.02712 1.88377 D4 -1.02410 0.00114 0.00452 -0.01273 -0.00829 -1.03239 D5 -2.44165 0.00209 0.01020 0.00437 0.01464 -2.42701 D6 0.96079 0.00258 0.00589 -0.02650 -0.02077 0.94002 D7 0.12632 -0.00140 -0.00377 -0.00471 -0.00852 0.11780 D8 -3.04476 -0.00141 -0.00046 0.00231 0.00186 -3.04289 D9 -1.88255 0.00116 -0.00731 0.00947 0.00218 -1.88037 D10 1.22955 0.00115 -0.00400 0.01649 0.01257 1.24212 D11 2.52987 0.00210 -0.01063 0.01289 0.00218 2.53205 D12 -0.64121 0.00210 -0.00732 0.01990 0.01257 -0.62864 D13 2.97657 0.00155 0.05567 0.05381 0.10947 3.08604 D14 -0.11941 -0.00137 0.02647 0.10876 0.13524 0.01584 D15 0.57948 0.00305 0.06132 0.05279 0.11410 0.69358 D16 -2.51650 0.00014 0.03213 0.10774 0.13988 -2.37662 D17 -1.28992 0.00210 0.05648 0.03674 0.09321 -1.19671 D18 1.89729 -0.00082 0.02728 0.09169 0.11899 2.01628 D19 0.09160 -0.00015 -0.00261 -0.01054 -0.01316 0.07844 D20 -3.03773 -0.00047 -0.00038 -0.01347 -0.01379 -3.05152 D21 3.00344 0.00133 -0.00047 0.02157 0.02076 3.02420 D22 -0.12589 0.00101 0.00176 0.01865 0.02012 -0.10576 D23 2.65772 -0.00223 0.04324 -0.14648 -0.10313 2.55459 D24 -0.49119 0.00042 0.05951 -0.13702 -0.07760 -0.56879 D25 -0.22807 -0.00254 0.03920 -0.17839 -0.13910 -0.36716 D26 2.90621 0.00011 0.05547 -0.16892 -0.11357 2.79264 D27 -0.06596 -0.00046 0.00188 -0.00183 -0.00005 -0.06600 D28 3.07396 -0.00004 0.00369 0.00211 0.00579 3.07976 D29 3.06330 -0.00014 -0.00036 0.00112 0.00060 3.06390 D30 -0.07997 0.00028 0.00145 0.00506 0.00645 -0.07352 D31 0.06556 0.00014 -0.00171 0.01122 0.00955 0.07511 D32 -3.13438 0.00056 -0.00108 0.00727 0.00627 -3.12811 D33 -3.07434 -0.00028 -0.00354 0.00725 0.00365 -3.07069 D34 0.00890 0.00014 -0.00292 0.00330 0.00037 0.00927 D35 -0.09795 0.00054 0.00276 -0.00859 -0.00574 -0.10369 D36 3.07470 0.00052 -0.00073 -0.01609 -0.01676 3.05795 D37 3.10202 0.00012 0.00213 -0.00449 -0.00231 3.09970 D38 -0.00851 0.00010 -0.00136 -0.01199 -0.01333 -0.02184 D39 -0.19184 -0.00253 -0.06699 -0.05593 -0.12312 -0.31495 D40 2.94238 0.00009 -0.05053 -0.04658 -0.09692 2.84547 Item Value Threshold Converged? Maximum Force 0.010966 0.000450 NO RMS Force 0.002947 0.000300 NO Maximum Displacement 0.356705 0.001800 NO RMS Displacement 0.078542 0.001200 NO Predicted change in Energy=-1.794848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005144 0.047572 -0.070466 2 6 0 -0.068520 0.034245 1.427872 3 6 0 1.117290 0.007139 2.101327 4 6 0 2.365902 0.085075 1.445165 5 6 0 2.478939 0.117985 0.053848 6 6 0 1.336678 0.162828 -0.687006 7 1 0 1.365356 0.266686 -1.762686 8 1 0 3.449646 0.165293 -0.418969 9 1 0 3.263607 0.116203 2.051132 10 1 0 1.096769 -0.088323 3.177584 11 6 0 -1.299805 -0.225396 2.308475 12 8 0 -1.132975 -0.793684 3.359765 13 8 0 -2.505969 0.145361 1.912956 14 1 0 -2.475542 0.811462 1.197908 15 1 0 -0.341988 -0.967736 -0.377012 16 7 0 -0.984672 0.965095 -0.878189 17 8 0 -0.848402 0.978963 -2.072527 18 8 0 -1.765787 1.660022 -0.248317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499737 0.000000 3 C 2.445032 1.363973 0.000000 4 C 2.814322 2.435015 1.412677 0.000000 5 C 2.488188 2.895601 2.461411 1.396289 0.000000 6 C 1.481179 2.542405 2.801281 2.368861 1.362218 7 H 2.188582 3.505666 3.880657 3.365173 2.135879 8 H 3.474318 3.975612 3.437556 2.157761 1.080771 9 H 3.897515 3.390906 2.149673 1.083531 2.145891 10 H 3.432566 2.105805 1.080677 2.154540 3.422087 11 C 2.722135 1.535883 2.437074 3.778770 4.413633 12 O 3.707587 2.356001 2.699754 4.084122 4.980577 13 O 3.193376 2.487731 3.630784 4.894649 5.320370 14 H 2.880133 2.539823 3.790982 4.901873 5.131926 15 H 1.112782 2.082392 3.036781 3.429492 3.053205 16 N 1.566441 2.650232 3.770072 4.171181 3.685497 17 O 2.363646 3.708571 4.714811 4.848190 4.041529 18 O 2.394053 2.886775 4.070010 4.734891 4.526244 6 7 8 9 10 6 C 0.000000 7 H 1.081063 0.000000 8 H 2.129902 2.481959 0.000000 9 H 3.348527 4.262771 2.477584 0.000000 10 H 3.880166 4.960286 4.305293 2.450697 0.000000 11 C 4.009323 4.890765 5.490799 4.583410 2.552980 12 O 4.836368 5.797029 6.016550 4.676574 2.345736 13 O 4.639616 5.339683 6.395906 5.771304 3.825390 14 H 4.301935 4.880000 6.175733 5.843733 4.182121 15 H 2.047484 2.521689 3.957525 4.480081 3.934278 16 N 2.463503 2.606288 4.529209 5.229667 4.678822 17 O 2.712991 2.346075 4.676487 5.887066 5.699689 18 O 3.472654 3.746833 5.428082 5.741572 4.794552 11 12 13 14 15 11 C 0.000000 12 O 1.206646 0.000000 13 O 1.322394 2.204580 0.000000 14 H 1.921143 3.008755 0.977706 0.000000 15 H 2.946239 3.823540 3.341519 3.193426 0.000000 16 N 3.416344 4.590811 3.282803 2.560562 2.097631 17 O 4.565898 5.721280 4.396190 3.656690 2.630753 18 O 3.210782 4.409011 2.741015 1.820816 2.991468 16 17 18 16 N 0.000000 17 O 1.202166 0.000000 18 O 1.220576 2.152482 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 0.683043 0.154103 -0.428702 2 6 0 -0.601654 -0.490424 -0.000508 3 6 0 -0.555520 -1.813299 0.328578 4 6 0 0.652105 -2.545316 0.366652 5 6 0 1.877028 -1.987294 -0.004557 6 6 0 1.913041 -0.665373 -0.331457 7 1 0 2.844924 -0.163679 -0.551900 8 1 0 2.782193 -2.577165 0.023664 9 1 0 0.616879 -3.577801 0.693413 10 1 0 -1.482040 -2.319959 0.558183 11 6 0 -2.022680 0.075192 -0.140861 12 8 0 -2.923174 -0.702519 -0.341539 13 8 0 -2.244488 1.376610 -0.064439 14 1 0 -1.503447 1.857163 0.354889 15 1 0 0.567777 0.314866 -1.523761 16 7 0 1.028049 1.598304 0.070288 17 8 0 2.097044 2.040344 -0.256902 18 8 0 0.233767 2.149680 0.815208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522404 1.0035745 0.5650269 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 692.1074886425 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 0.683043 0.154103 -0.428702 2 C 2 1.9255 1.100 -0.601654 -0.490424 -0.000508 3 C 3 1.9255 1.100 -0.555520 -1.813299 0.328578 4 C 4 1.9255 1.100 0.652105 -2.545316 0.366652 5 C 5 1.9255 1.100 1.877028 -1.987294 -0.004557 6 C 6 1.9255 1.100 1.913041 -0.665373 -0.331457 7 H 7 1.4430 1.100 2.844924 -0.163679 -0.551900 8 H 8 1.4430 1.100 2.782193 -2.577165 0.023664 9 H 9 1.4430 1.100 0.616879 -3.577801 0.693413 10 H 10 1.4430 1.100 -1.482040 -2.319959 0.558183 11 C 11 1.9255 1.100 -2.022680 0.075192 -0.140861 12 O 12 1.7500 1.100 -2.923174 -0.702519 -0.341539 13 O 13 1.7500 1.100 -2.244488 1.376610 -0.064439 14 H 14 1.4430 1.100 -1.503447 1.857163 0.354889 15 H 15 1.4430 1.100 0.567777 0.314866 -1.523761 16 N 16 1.8300 1.100 1.028049 1.598304 0.070288 17 O 17 1.7500 1.100 2.097044 2.040344 -0.256902 18 O 18 1.7500 1.100 0.233767 2.149680 0.815208 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.56D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998519 0.000740 -0.002252 0.054359 Ang= 6.24 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= 7632075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 387 367. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1060 854. Error on total polarization charges = 0.00853 SCF Done: E(RB3LYP) = -625.859450303 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0038 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 -0.000246339 -0.003963871 -0.000453415 2 6 0.000458725 0.000838996 -0.000875243 3 6 -0.000025698 0.001286325 0.000380011 4 6 -0.000936527 -0.000395383 0.001333196 5 6 -0.001218310 0.000146747 -0.001333443 6 6 -0.000944000 0.000325975 -0.000018906 7 1 -0.000195981 -0.000076224 -0.000718868 8 1 -0.000329937 -0.000015675 -0.000374530 9 1 -0.000192982 0.000169916 0.000166077 10 1 0.000163098 -0.000312413 -0.000001896 11 6 0.001533515 -0.000345593 0.002571994 12 8 -0.001416442 -0.000555778 -0.004033513 13 8 0.000013971 0.003575522 -0.000173344 14 1 0.002078927 -0.002203275 -0.002975074 15 1 0.000275545 0.000588833 0.000379654 16 7 0.003153841 0.009853858 0.003707786 17 8 0.000107454 -0.005259450 -0.001443216 18 8 -0.002278860 -0.003658512 0.003862730 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853858 RMS 0.002238992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011064420 RMS 0.002941116 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.72D-04 DEPred=-1.79D-03 R= 2.07D-01 Trust test= 2.07D-01 RLast= 4.12D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00366 0.00864 0.01309 0.01699 Eigenvalues --- 0.01921 0.01970 0.02119 0.02277 0.02335 Eigenvalues --- 0.02386 0.03705 0.04878 0.05477 0.06112 Eigenvalues --- 0.07559 0.15944 0.15989 0.15994 0.15999 Eigenvalues --- 0.17010 0.19763 0.21949 0.22039 0.22921 Eigenvalues --- 0.23978 0.24781 0.25275 0.26886 0.28970 Eigenvalues --- 0.31965 0.32542 0.32943 0.34762 0.35537 Eigenvalues --- 0.35686 0.35902 0.35905 0.41497 0.44197 Eigenvalues --- 0.49605 0.52073 0.52868 0.54586 0.67098 Eigenvalues --- 0.99192 1.00607 1.00771 RFO step: Lambda=-1.31599671D-03 EMin= 2.25082388D-03 Quartic linear search produced a step of -0.44889. Iteration 1 RMS(Cart)= 0.03763026 RMS(Int)= 0.00285377 Iteration 2 RMS(Cart)= 0.00313273 RMS(Int)= 0.00028182 Iteration 3 RMS(Cart)= 0.00001932 RMS(Int)= 0.00028146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83409 -0.00666 -0.00783 0.00388 -0.00397 2.83012 R2 2.79902 -0.00263 -0.00475 0.00141 -0.00335 2.79568 R3 2.10285 -0.00071 0.00007 -0.00025 -0.00018 2.10268 R4 2.96015 -0.00327 -0.01072 0.01132 0.00061 2.96075 R5 2.57754 -0.00133 0.00035 -0.00198 -0.00163 2.57590 R6 2.90240 -0.00449 -0.00500 0.00266 -0.00234 2.90006 R7 2.66957 -0.00032 0.00084 -0.00335 -0.00250 2.66707 R8 2.04218 0.00003 -0.00024 0.00061 0.00037 2.04256 R9 2.63860 0.00296 0.00151 0.00233 0.00385 2.64245 R10 2.04758 -0.00005 0.00019 -0.00032 -0.00013 2.04745 R11 2.57422 -0.00067 -0.00122 -0.00033 -0.00154 2.57267 R12 2.04236 -0.00013 0.00003 -0.00039 -0.00036 2.04201 R13 2.04291 0.00069 0.00112 -0.00020 0.00092 2.04383 R14 2.28023 -0.00345 -0.00217 0.00024 -0.00193 2.27830 R15 2.49896 -0.00056 0.00088 -0.00451 -0.00363 2.49533 R16 1.84760 0.00073 -0.00417 0.00765 0.00348 1.85107 R17 2.27177 0.00141 -0.00112 -0.00060 -0.00172 2.27005 R18 2.30655 0.00133 0.00034 0.00255 0.00289 2.30945 A1 2.04298 0.00235 0.00674 -0.00384 0.00287 2.04585 A2 1.82794 0.00075 0.00661 -0.01017 -0.00361 1.82434 A3 2.08741 -0.00734 -0.00733 0.00665 -0.00070 2.08672 A4 1.80344 -0.00044 -0.00976 0.00612 -0.00364 1.79981 A5 1.88207 0.00411 -0.00053 0.00194 0.00143 1.88350 A6 1.77531 0.00106 0.00375 -0.00116 0.00257 1.77789 A7 2.04510 0.00255 -0.00128 0.00361 0.00238 2.04748 A8 2.22458 -0.01106 -0.00602 0.00605 0.00010 2.22469 A9 1.99381 0.00858 0.00411 -0.00714 -0.00290 1.99091 A10 2.13884 -0.00295 -0.00298 0.00003 -0.00297 2.13587 A11 2.06800 0.00161 0.00105 -0.00134 -0.00029 2.06771 A12 2.07629 0.00133 0.00193 0.00126 0.00320 2.07949 A13 2.13611 0.00001 0.00104 -0.00110 -0.00004 2.13607 A14 2.06474 -0.00028 0.00001 -0.00193 -0.00193 2.06281 A15 2.08233 0.00027 -0.00105 0.00301 0.00195 2.08428 A16 2.06555 0.00033 0.00038 0.00106 0.00145 2.06700 A17 2.10559 0.00026 0.00075 0.00077 0.00152 2.10711 A18 2.11037 -0.00062 -0.00106 -0.00203 -0.00309 2.10728 A19 2.13022 -0.00236 -0.00434 0.00125 -0.00310 2.12711 A20 2.03273 0.00097 0.00087 0.00001 0.00089 2.03363 A21 2.12007 0.00140 0.00337 -0.00109 0.00229 2.12236 A22 2.05817 0.00575 0.01247 -0.01003 0.00246 2.06063 A23 2.10870 -0.01005 -0.00469 -0.00120 -0.00586 2.10284 A24 2.11617 0.00428 -0.00772 0.01088 0.00319 2.11936 A25 1.96207 -0.00378 -0.01049 -0.00781 -0.01830 1.94377 A26 2.03550 -0.00219 -0.00025 -0.00264 -0.00439 2.03112 A27 2.05734 -0.00308 -0.01132 0.02419 0.01138 2.06871 A28 2.18788 0.00562 0.01221 -0.01556 -0.00484 2.18304 D1 -0.10071 -0.00083 -0.00809 0.01648 0.00843 -0.09228 D2 -3.01687 -0.00245 0.00780 0.00319 0.01113 -3.00575 D3 1.88377 0.00033 -0.01218 0.01522 0.00298 1.88675 D4 -1.03239 -0.00129 0.00372 0.00193 0.00567 -1.02672 D5 -2.42701 -0.00166 -0.00657 0.00984 0.00324 -2.42376 D6 0.94002 -0.00327 0.00932 -0.00346 0.00594 0.94596 D7 0.11780 0.00099 0.00383 -0.01501 -0.01118 0.10662 D8 -3.04289 0.00137 -0.00084 -0.00492 -0.00577 -3.04866 D9 -1.88037 -0.00080 -0.00098 -0.00474 -0.00573 -1.88610 D10 1.24212 -0.00041 -0.00564 0.00536 -0.00032 1.24180 D11 2.53205 -0.00321 -0.00098 -0.00664 -0.00758 2.52447 D12 -0.62864 -0.00283 -0.00564 0.00346 -0.00217 -0.63081 D13 3.08604 0.00347 -0.04914 0.01219 -0.03698 3.04906 D14 0.01584 -0.00190 -0.06071 -0.07344 -0.13415 -0.11831 D15 0.69358 0.00286 -0.05122 0.00877 -0.04245 0.65112 D16 -2.37662 -0.00250 -0.06279 -0.07686 -0.13963 -2.51625 D17 -1.19671 0.00158 -0.04184 0.00189 -0.03997 -1.23668 D18 2.01628 -0.00379 -0.05341 -0.08374 -0.13715 1.87913 D19 0.07844 -0.00001 0.00591 -0.00602 -0.00009 0.07835 D20 -3.05152 0.00051 0.00619 -0.00099 0.00519 -3.04633 D21 3.02420 -0.00106 -0.00932 0.00704 -0.00214 3.02205 D22 -0.10576 -0.00054 -0.00903 0.01207 0.00314 -0.10262 D23 2.55459 -0.00017 0.04630 -0.08510 -0.03885 2.51574 D24 -0.56879 0.00083 0.03483 -0.06350 -0.02861 -0.59740 D25 -0.36716 -0.00117 0.06244 -0.09918 -0.03680 -0.40396 D26 2.79264 -0.00017 0.05098 -0.07759 -0.02656 2.76608 D27 -0.06600 0.00036 0.00002 -0.00725 -0.00719 -0.07319 D28 3.07976 0.00014 -0.00260 -0.00230 -0.00490 3.07486 D29 3.06390 -0.00015 -0.00027 -0.01232 -0.01253 3.05137 D30 -0.07352 -0.00037 -0.00289 -0.00737 -0.01024 -0.08376 D31 0.07511 0.00020 -0.00429 0.00944 0.00514 0.08025 D32 -3.12811 -0.00039 -0.00282 0.00566 0.00280 -3.12531 D33 -3.07069 0.00042 -0.00164 0.00443 0.00281 -3.06788 D34 0.00927 -0.00017 -0.00017 0.00064 0.00048 0.00975 D35 -0.10369 -0.00063 0.00258 0.00192 0.00446 -0.09923 D36 3.05795 -0.00103 0.00752 -0.00870 -0.00120 3.05674 D37 3.09970 -0.00007 0.00104 0.00561 0.00663 3.10633 D38 -0.02184 -0.00047 0.00598 -0.00500 0.00096 -0.02088 D39 -0.31495 0.00265 0.05527 0.12345 0.17881 -0.13614 D40 2.84547 0.00367 0.04351 0.14600 0.18941 3.03488 Item Value Threshold Converged? Maximum Force 0.011064 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.160950 0.001800 NO RMS Displacement 0.036925 0.001200 NO Predicted change in Energy=-1.061839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004863 0.061365 -0.062705 2 6 0 -0.063994 0.047887 1.433701 3 6 0 1.121176 0.013062 2.106180 4 6 0 2.366825 0.083375 1.446385 5 6 0 2.475815 0.107439 0.052521 6 6 0 1.333332 0.157065 -0.686182 7 1 0 1.358468 0.255586 -1.762942 8 1 0 3.444383 0.146489 -0.424982 9 1 0 3.265342 0.113430 2.051079 10 1 0 1.100331 -0.087553 3.182159 11 6 0 -1.292655 -0.207293 2.317108 12 8 0 -1.134272 -0.811763 3.348159 13 8 0 -2.489235 0.198889 1.933889 14 1 0 -2.436645 0.755030 1.129245 15 1 0 -0.352470 -0.951516 -0.364890 16 7 0 -0.978512 0.989175 -0.866395 17 8 0 -0.816685 1.029664 -2.056013 18 8 0 -1.850958 1.588461 -0.255461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497635 0.000000 3 C 2.444250 1.363110 0.000000 4 C 2.811181 2.431111 1.411352 0.000000 5 C 2.483780 2.891684 2.462005 1.398326 0.000000 6 C 1.479408 2.541328 2.804110 2.370945 1.361400 7 H 2.187967 3.505006 3.883970 3.368415 2.136894 8 H 3.469264 3.971541 3.438296 2.160354 1.080583 9 H 3.894230 3.386729 2.147221 1.083462 2.148866 10 H 3.431147 2.105018 1.080874 2.155489 3.424122 11 C 2.719209 1.534644 2.433029 3.772856 4.407809 12 O 3.697554 2.355768 2.703682 4.083589 4.973821 13 O 3.190204 2.480883 3.619293 4.881836 5.310332 14 H 2.795618 2.494437 3.763377 4.860558 5.070599 15 H 1.112688 2.077728 3.034506 3.427285 3.048739 16 N 1.566762 2.648171 3.767982 4.166618 3.681608 17 O 2.360071 3.702504 4.702407 4.826695 4.017084 18 O 2.403590 2.901703 4.110086 4.790747 4.583584 6 7 8 9 10 6 C 0.000000 7 H 1.081550 0.000000 8 H 2.127175 2.480540 0.000000 9 H 3.350696 4.266512 2.482746 0.000000 10 H 3.883064 4.963708 4.308227 2.450920 0.000000 11 C 4.006035 4.887691 5.484866 4.577005 2.547359 12 O 4.827381 5.785874 6.009903 4.679210 2.354886 13 O 4.634494 5.336158 6.385518 5.756404 3.811196 14 H 4.226827 4.797611 6.113300 5.811548 4.175477 15 H 2.043064 2.517728 3.952887 4.478792 3.929201 16 N 2.463637 2.608338 4.524043 5.223876 4.676721 17 O 2.694520 2.327311 4.647253 5.862647 5.688723 18 O 3.517687 3.788069 5.490779 5.802789 4.830772 11 12 13 14 15 11 C 0.000000 12 O 1.205626 0.000000 13 O 1.320471 2.203974 0.000000 14 H 1.909397 3.012407 0.979545 0.000000 15 H 2.937845 3.797036 3.342691 3.080346 0.000000 16 N 3.415393 4.585859 3.278478 2.482651 2.099933 17 O 4.569551 5.718111 4.405329 3.584071 2.645839 18 O 3.186620 4.388711 2.670498 1.719025 2.951089 16 17 18 16 N 0.000000 17 O 1.201257 0.000000 18 O 1.222107 2.150340 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 0.679880 0.165670 -0.418518 2 6 0 -0.587266 -0.507368 0.010749 3 6 0 -0.513845 -1.828551 0.338093 4 6 0 0.709321 -2.531838 0.372256 5 6 0 1.920625 -1.946780 -0.009537 6 6 0 1.927372 -0.625397 -0.337120 7 1 0 2.846438 -0.102529 -0.564445 8 1 0 2.839520 -2.514922 0.012954 9 1 0 0.697362 -3.563750 0.702263 10 1 0 -1.430363 -2.355191 0.563779 11 6 0 -2.020120 0.024298 -0.128503 12 8 0 -2.897841 -0.766692 -0.368246 13 8 0 -2.268629 1.316603 -0.019708 14 1 0 -1.473626 1.809756 0.270598 15 1 0 0.553742 0.326604 -1.512256 16 7 0 0.994509 1.615155 0.086206 17 8 0 2.068854 2.062479 -0.211624 18 8 0 0.136312 2.211827 0.719472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522019 1.0106741 0.5641718 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 692.9621069546 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 0.679880 0.165670 -0.418518 2 C 2 1.9255 1.100 -0.587266 -0.507368 0.010749 3 C 3 1.9255 1.100 -0.513845 -1.828551 0.338093 4 C 4 1.9255 1.100 0.709321 -2.531838 0.372256 5 C 5 1.9255 1.100 1.920625 -1.946780 -0.009537 6 C 6 1.9255 1.100 1.927372 -0.625397 -0.337120 7 H 7 1.4430 1.100 2.846438 -0.102529 -0.564445 8 H 8 1.4430 1.100 2.839520 -2.514922 0.012954 9 H 9 1.4430 1.100 0.697362 -3.563750 0.702263 10 H 10 1.4430 1.100 -1.430363 -2.355191 0.563779 11 C 11 1.9255 1.100 -2.020120 0.024298 -0.128503 12 O 12 1.7500 1.100 -2.897841 -0.766692 -0.368246 13 O 13 1.7500 1.100 -2.268629 1.316603 -0.019708 14 H 14 1.4430 1.100 -1.473626 1.809756 0.270598 15 H 15 1.4430 1.100 0.553742 0.326604 -1.512256 16 N 16 1.8300 1.100 0.994509 1.615155 0.086206 17 O 17 1.7500 1.100 2.068854 2.062479 -0.211624 18 O 18 1.7500 1.100 0.136312 2.211827 0.719472 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.60D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999932 0.001718 0.001239 -0.011427 Ang= 1.33 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= 7536675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 800. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1260 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1288 697. Error on total polarization charges = 0.00857 SCF Done: E(RB3LYP) = -625.860374098 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0038 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 0.000910894 -0.001404641 -0.000531362 2 6 0.000575612 0.001109829 0.000690310 3 6 0.000511677 0.000798761 0.000329191 4 6 -0.000345045 -0.000379931 0.000591436 5 6 -0.000810315 0.000204517 -0.000797330 6 6 0.000155751 0.001059754 0.000432371 7 1 -0.000051973 -0.000134245 -0.000181435 8 1 -0.000016712 -0.000166453 -0.000097904 9 1 0.000109684 0.000202156 -0.000142780 10 1 0.000374212 -0.000071183 -0.000090199 11 6 -0.002079601 -0.002970727 -0.000703322 12 8 0.000055111 0.000665170 -0.000463015 13 8 0.001676591 0.000735373 -0.000369584 14 1 0.000040771 0.001552085 -0.000649998 15 1 -0.000804225 0.000935180 -0.000106586 16 7 -0.005536946 -0.000738056 0.000640602 17 8 0.003025457 -0.000669576 -0.001277596 18 8 0.002209056 -0.000728013 0.002727203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536946 RMS 0.001273558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005317630 RMS 0.001342768 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -9.24D-04 DEPred=-1.06D-03 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 7.1352D-01 1.1027D+00 Trust test= 8.70D-01 RLast= 3.68D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00315 0.00966 0.01355 0.01693 Eigenvalues --- 0.01925 0.01969 0.02124 0.02279 0.02342 Eigenvalues --- 0.02381 0.03651 0.05289 0.05701 0.06917 Eigenvalues --- 0.07999 0.15947 0.15980 0.15998 0.16011 Eigenvalues --- 0.17013 0.20052 0.21920 0.22039 0.22437 Eigenvalues --- 0.23376 0.24667 0.25334 0.26834 0.28232 Eigenvalues --- 0.32236 0.32780 0.32993 0.34796 0.35537 Eigenvalues --- 0.35686 0.35902 0.35904 0.41480 0.44100 Eigenvalues --- 0.49639 0.51408 0.52816 0.54584 0.70000 Eigenvalues --- 0.99189 1.00659 1.00944 RFO step: Lambda=-9.01299180D-04 EMin= 2.33313363D-03 Quartic linear search produced a step of -0.14282. Iteration 1 RMS(Cart)= 0.06797366 RMS(Int)= 0.00304030 Iteration 2 RMS(Cart)= 0.00435527 RMS(Int)= 0.00004359 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00004283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83012 -0.00181 0.00057 -0.00029 0.00028 2.83040 R2 2.79568 -0.00071 0.00048 -0.00292 -0.00245 2.79323 R3 2.10268 -0.00056 0.00003 -0.00118 -0.00116 2.10152 R4 2.96075 -0.00220 -0.00009 -0.00139 -0.00147 2.95928 R5 2.57590 0.00043 0.00023 -0.00126 -0.00103 2.57487 R6 2.90006 -0.00100 0.00033 -0.00359 -0.00325 2.89680 R7 2.66707 -0.00000 0.00036 -0.00174 -0.00139 2.66568 R8 2.04256 -0.00008 -0.00005 0.00042 0.00037 2.04292 R9 2.64245 0.00095 -0.00055 0.00336 0.00281 2.64526 R10 2.04745 0.00003 0.00002 -0.00008 -0.00006 2.04739 R11 2.57267 -0.00064 0.00022 -0.00122 -0.00100 2.57168 R12 2.04201 0.00002 0.00005 -0.00020 -0.00015 2.04185 R13 2.04383 0.00015 -0.00013 0.00049 0.00036 2.04419 R14 2.27830 -0.00073 0.00028 0.00112 0.00140 2.27970 R15 2.49533 -0.00053 0.00052 -0.00894 -0.00842 2.48691 R16 1.85107 0.00142 -0.00050 0.00731 0.00681 1.85789 R17 2.27005 0.00167 0.00025 0.00108 0.00132 2.27137 R18 2.30945 -0.00061 -0.00041 0.00011 -0.00031 2.30914 A1 2.04585 0.00062 -0.00041 0.00021 -0.00023 2.04563 A2 1.82434 0.00049 0.00051 -0.00248 -0.00197 1.82236 A3 2.08672 -0.00250 0.00010 -0.00562 -0.00554 2.08118 A4 1.79981 0.00037 0.00052 0.01091 0.01140 1.81121 A5 1.88350 0.00155 -0.00020 -0.00006 -0.00025 1.88325 A6 1.77789 -0.00035 -0.00037 -0.00023 -0.00061 1.77728 A7 2.04748 0.00075 -0.00034 0.00554 0.00518 2.05267 A8 2.22469 -0.00532 -0.00001 -0.01928 -0.01933 2.20536 A9 1.99091 0.00458 0.00041 0.01541 0.01585 2.00677 A10 2.13587 -0.00116 0.00042 -0.00530 -0.00490 2.13097 A11 2.06771 0.00094 0.00004 0.00493 0.00498 2.07269 A12 2.07949 0.00023 -0.00046 0.00030 -0.00014 2.07934 A13 2.13607 0.00006 0.00001 0.00061 0.00060 2.13668 A14 2.06281 0.00012 0.00028 -0.00052 -0.00024 2.06258 A15 2.08428 -0.00019 -0.00028 -0.00009 -0.00036 2.08392 A16 2.06700 0.00025 -0.00021 0.00246 0.00224 2.06924 A17 2.10711 -0.00008 -0.00022 -0.00049 -0.00070 2.10640 A18 2.10728 -0.00017 0.00044 -0.00216 -0.00172 2.10555 A19 2.12711 -0.00058 0.00044 -0.00286 -0.00243 2.12468 A20 2.03363 0.00025 -0.00013 0.00218 0.00206 2.03569 A21 2.12236 0.00032 -0.00033 0.00075 0.00042 2.12278 A22 2.06063 0.00176 -0.00035 -0.00131 -0.00167 2.05896 A23 2.10284 -0.00372 0.00084 -0.01495 -0.01412 2.08871 A24 2.11936 0.00199 -0.00046 0.01643 0.01596 2.13532 A25 1.94377 0.00024 0.00261 -0.01096 -0.00834 1.93543 A26 2.03112 -0.00149 0.00063 -0.00842 -0.00762 2.02350 A27 2.06871 -0.00307 -0.00162 0.00500 0.00355 2.07227 A28 2.18304 0.00459 0.00069 0.00348 0.00435 2.18738 D1 -0.09228 -0.00060 -0.00120 0.01605 0.01488 -0.07740 D2 -3.00575 -0.00136 -0.00159 0.00437 0.00287 -3.00288 D3 1.88675 0.00051 -0.00043 0.02793 0.02750 1.91425 D4 -1.02672 -0.00026 -0.00081 0.01625 0.01549 -1.01123 D5 -2.42376 -0.00089 -0.00046 0.02291 0.02244 -2.40132 D6 0.94596 -0.00166 -0.00085 0.01123 0.01043 0.95639 D7 0.10662 0.00058 0.00160 -0.00998 -0.00835 0.09827 D8 -3.04866 0.00061 0.00082 -0.00401 -0.00317 -3.05183 D9 -1.88610 -0.00057 0.00082 -0.01433 -0.01348 -1.89959 D10 1.24180 -0.00054 0.00005 -0.00836 -0.00830 1.23350 D11 2.52447 -0.00087 0.00108 -0.01854 -0.01744 2.50704 D12 -0.63081 -0.00084 0.00031 -0.01257 -0.01225 -0.64307 D13 3.04906 -0.00048 0.00528 0.06526 0.07054 3.11960 D14 -0.11831 0.00104 0.01916 0.06800 0.08717 -0.03115 D15 0.65112 -0.00057 0.00606 0.07114 0.07719 0.72831 D16 -2.51625 0.00095 0.01994 0.07389 0.09382 -2.42244 D17 -1.23668 -0.00134 0.00571 0.05925 0.06497 -1.17171 D18 1.87913 0.00017 0.01959 0.06200 0.08159 1.96072 D19 0.07835 0.00023 0.00001 -0.01047 -0.01047 0.06787 D20 -3.04633 0.00027 -0.00074 -0.00586 -0.00665 -3.05297 D21 3.02205 -0.00033 0.00031 -0.00472 -0.00427 3.01778 D22 -0.10262 -0.00029 -0.00045 -0.00012 -0.00044 -0.10307 D23 2.51574 -0.00019 0.00555 -0.13374 -0.12823 2.38751 D24 -0.59740 -0.00147 0.00409 -0.14040 -0.13632 -0.73372 D25 -0.40396 -0.00056 0.00526 -0.14419 -0.13893 -0.54289 D26 2.76608 -0.00184 0.00379 -0.15085 -0.14702 2.61906 D27 -0.07319 0.00009 0.00103 -0.00278 -0.00174 -0.07493 D28 3.07486 -0.00010 0.00070 -0.00313 -0.00243 3.07243 D29 3.05137 0.00006 0.00179 -0.00737 -0.00553 3.04584 D30 -0.08376 -0.00014 0.00146 -0.00772 -0.00623 -0.08998 D31 0.08025 -0.00000 -0.00073 0.01032 0.00958 0.08984 D32 -3.12531 -0.00014 -0.00040 0.00676 0.00636 -3.11895 D33 -3.06788 0.00020 -0.00040 0.01067 0.01029 -3.05759 D34 0.00975 0.00006 -0.00007 0.00711 0.00706 0.01681 D35 -0.09923 -0.00027 -0.00064 -0.00318 -0.00382 -0.10305 D36 3.05674 -0.00030 0.00017 -0.00946 -0.00927 3.04747 D37 3.10633 -0.00014 -0.00095 0.00032 -0.00063 3.10570 D38 -0.02088 -0.00016 -0.00014 -0.00596 -0.00608 -0.02696 D39 -0.13614 -0.00006 -0.02554 0.01485 -0.01066 -0.14680 D40 3.03488 -0.00138 -0.02705 0.00828 -0.01880 3.01608 Item Value Threshold Converged? Maximum Force 0.005318 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.302782 0.001800 NO RMS Displacement 0.067915 0.001200 NO Predicted change in Energy=-5.342854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004562 0.034134 -0.065802 2 6 0 -0.065622 0.023691 1.430699 3 6 0 1.115026 0.024293 2.110879 4 6 0 2.359259 0.115328 1.452514 5 6 0 2.471310 0.122643 0.057212 6 6 0 1.332090 0.145927 -0.686837 7 1 0 1.360032 0.239099 -1.764194 8 1 0 3.440454 0.172482 -0.417931 9 1 0 3.255398 0.176086 2.058373 10 1 0 1.094820 -0.066999 3.187896 11 6 0 -1.306276 -0.252360 2.287684 12 8 0 -1.181385 -0.969817 3.249441 13 8 0 -2.463887 0.272257 1.946204 14 1 0 -2.354072 0.915256 1.210622 15 1 0 -0.351174 -0.979576 -0.364075 16 7 0 -0.985405 0.956885 -0.865038 17 8 0 -0.869328 0.936426 -2.061202 18 8 0 -1.801295 1.623037 -0.245591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497782 0.000000 3 C 2.447757 1.362562 0.000000 4 C 2.810609 2.426710 1.410619 0.000000 5 C 2.480505 2.886569 2.463072 1.399813 0.000000 6 C 1.478114 2.540177 2.808759 2.373360 1.360872 7 H 2.188301 3.505171 3.888748 3.370606 2.136825 8 H 3.465728 3.966376 3.438671 2.161207 1.080503 9 H 3.893534 3.383249 2.146390 1.083430 2.149953 10 H 3.435901 2.107746 1.081068 2.154901 3.425182 11 C 2.704706 1.532922 2.443461 3.777413 4.402929 12 O 3.658369 2.353680 2.749197 4.116144 4.972522 13 O 3.186400 2.465604 3.591270 4.850886 5.286477 14 H 2.815286 2.465832 3.693091 4.786846 5.024231 15 H 1.112077 2.075884 3.046784 3.441693 3.059212 16 N 1.565982 2.643342 3.760003 4.155243 3.673606 17 O 2.354479 3.697620 4.709130 4.841919 4.038537 18 O 2.405241 2.894894 4.076011 4.739932 4.538504 6 7 8 9 10 6 C 0.000000 7 H 1.081739 0.000000 8 H 2.125609 2.478915 0.000000 9 H 3.352045 4.267131 2.483212 0.000000 10 H 3.887826 4.968624 4.308288 2.450104 0.000000 11 C 3.995921 4.875289 5.480172 4.587485 2.570993 12 O 4.801742 5.749505 6.009647 4.734636 2.449485 13 O 4.621504 5.328274 6.360843 5.721193 3.784347 14 H 4.216635 4.806380 6.064688 5.721120 4.095033 15 H 2.050441 2.524624 3.963152 4.495683 3.942105 16 N 2.461746 2.612426 4.517015 5.209644 4.669255 17 O 2.712934 2.354681 4.675272 5.878978 5.693660 18 O 3.492085 3.770335 5.441484 5.742130 4.799222 11 12 13 14 15 11 C 0.000000 12 O 1.206366 0.000000 13 O 1.316014 2.210426 0.000000 14 H 1.902963 3.014212 0.983152 0.000000 15 H 2.910822 3.707673 3.371650 3.175163 0.000000 16 N 3.391885 4.547474 3.249262 2.486634 2.098355 17 O 4.529563 5.651024 4.363833 3.593014 2.611472 18 O 3.190554 4.395728 2.658495 1.710869 2.981691 16 17 18 16 N 0.000000 17 O 1.201957 0.000000 18 O 1.221945 2.153240 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 0.668109 0.178216 -0.431544 2 6 0 -0.574715 -0.532140 0.009062 3 6 0 -0.459906 -1.841347 0.368745 4 6 0 0.786641 -2.500208 0.411972 5 6 0 1.975930 -1.883612 0.005919 6 6 0 1.940319 -0.569378 -0.345498 7 1 0 2.841957 -0.021334 -0.583942 8 1 0 2.912598 -2.421661 0.031246 9 1 0 0.812749 -3.522685 0.769298 10 1 0 -1.356576 -2.395026 0.609847 11 6 0 -2.013746 -0.027607 -0.147423 12 8 0 -2.852247 -0.813751 -0.513771 13 8 0 -2.291188 1.235778 0.095020 14 1 0 -1.517049 1.695117 0.490372 15 1 0 0.525716 0.333753 -1.523445 16 7 0 0.932944 1.638261 0.068886 17 8 0 1.958777 2.143142 -0.301874 18 8 0 0.098935 2.174889 0.782755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477979 1.0145291 0.5715682 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 693.6904874144 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 0.668109 0.178216 -0.431544 2 C 2 1.9255 1.100 -0.574715 -0.532140 0.009062 3 C 3 1.9255 1.100 -0.459906 -1.841347 0.368745 4 C 4 1.9255 1.100 0.786641 -2.500208 0.411972 5 C 5 1.9255 1.100 1.975930 -1.883612 0.005919 6 C 6 1.9255 1.100 1.940319 -0.569378 -0.345498 7 H 7 1.4430 1.100 2.841957 -0.021334 -0.583942 8 H 8 1.4430 1.100 2.912598 -2.421661 0.031246 9 H 9 1.4430 1.100 0.812749 -3.522685 0.769298 10 H 10 1.4430 1.100 -1.356576 -2.395026 0.609847 11 C 11 1.9255 1.100 -2.013746 -0.027607 -0.147423 12 O 12 1.7500 1.100 -2.852247 -0.813751 -0.513771 13 O 13 1.7500 1.100 -2.291188 1.235778 0.095020 14 H 14 1.4430 1.100 -1.517049 1.695117 0.490372 15 H 15 1.4430 1.100 0.525716 0.333753 -1.523445 16 N 16 1.8300 1.100 0.932944 1.638261 0.068886 17 O 17 1.7500 1.100 1.958777 2.143142 -0.301874 18 O 18 1.7500 1.100 0.098935 2.174889 0.782755 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.58D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999885 -0.001628 -0.000974 -0.015065 Ang= -1.74 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= 7565232. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1317 278. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1335 264. Error on total polarization charges = 0.00861 SCF Done: E(RB3LYP) = -625.860990942 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978604 -0.002294347 0.001494343 2 6 0.000252349 0.001696059 0.000040956 3 6 -0.000088204 -0.000139764 0.000825763 4 6 -0.000137745 -0.000251066 0.000228645 5 6 -0.000712452 0.000477574 -0.000453913 6 6 0.000492783 0.001460660 -0.000078955 7 1 0.000003173 -0.000377229 -0.000202883 8 1 0.000117835 -0.000031847 -0.000045810 9 1 0.000207775 0.000054160 -0.000231748 10 1 0.000334247 -0.000033109 0.000012799 11 6 0.002822151 -0.003683652 -0.000307118 12 8 -0.000734554 0.001198975 -0.001811922 13 8 -0.000685805 0.003520302 -0.000314773 14 1 -0.001337319 -0.001705150 -0.000244443 15 1 -0.000170759 0.000899159 -0.000331311 16 7 -0.003233850 -0.000192433 0.000155236 17 8 0.001680286 -0.000639567 -0.000530939 18 8 0.002168695 0.000041275 0.001796070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683652 RMS 0.001243466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015554 RMS 0.000946903 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 Update second derivatives using D2CorX and points 9 10 11 DE= -6.17D-04 DEPred=-5.34D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.2000D+00 1.0374D+00 Trust test= 1.15D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00268 0.01039 0.01382 0.01720 Eigenvalues --- 0.01948 0.01975 0.02128 0.02281 0.02352 Eigenvalues --- 0.03205 0.03899 0.05302 0.06035 0.07019 Eigenvalues --- 0.08095 0.15941 0.15958 0.15997 0.16007 Eigenvalues --- 0.17355 0.19788 0.21527 0.21950 0.22198 Eigenvalues --- 0.23396 0.24903 0.25081 0.26859 0.30650 Eigenvalues --- 0.32219 0.32914 0.32992 0.35002 0.35538 Eigenvalues --- 0.35679 0.35902 0.35909 0.41559 0.43994 Eigenvalues --- 0.49555 0.51132 0.52770 0.54718 0.57986 Eigenvalues --- 0.99195 0.99760 1.01019 RFO step: Lambda=-8.62973905D-04 EMin= 1.56081315D-03 Quartic linear search produced a step of 0.18418. Iteration 1 RMS(Cart)= 0.06731679 RMS(Int)= 0.00378841 Iteration 2 RMS(Cart)= 0.00421136 RMS(Int)= 0.00008608 Iteration 3 RMS(Cart)= 0.00001644 RMS(Int)= 0.00008510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83040 -0.00240 0.00005 -0.00573 -0.00564 2.82475 R2 2.79323 0.00002 -0.00045 -0.00098 -0.00140 2.79183 R3 2.10152 -0.00066 -0.00021 -0.00266 -0.00287 2.09865 R4 2.95928 -0.00162 -0.00027 -0.00563 -0.00590 2.95338 R5 2.57487 0.00047 -0.00019 0.00015 -0.00004 2.57483 R6 2.89680 -0.00144 -0.00060 -0.00411 -0.00471 2.89209 R7 2.66568 0.00038 -0.00026 -0.00086 -0.00114 2.66454 R8 2.04292 0.00002 0.00007 0.00046 0.00052 2.04345 R9 2.64526 0.00059 0.00052 0.00355 0.00403 2.64929 R10 2.04739 0.00005 -0.00001 0.00002 0.00001 2.04740 R11 2.57168 -0.00050 -0.00018 -0.00192 -0.00211 2.56956 R12 2.04185 0.00012 -0.00003 0.00018 0.00015 2.04200 R13 2.04419 0.00016 0.00007 0.00060 0.00066 2.04485 R14 2.27970 -0.00226 0.00026 -0.00264 -0.00238 2.27732 R15 2.48691 0.00270 -0.00155 0.00124 -0.00031 2.48660 R16 1.85789 -0.00104 0.00126 0.00334 0.00460 1.86248 R17 2.27137 0.00073 0.00024 0.00062 0.00086 2.27223 R18 2.30914 -0.00056 -0.00006 0.00052 0.00047 2.30961 A1 2.04563 0.00069 -0.00004 0.00009 -0.00006 2.04556 A2 1.82236 0.00029 -0.00036 0.00580 0.00537 1.82773 A3 2.08118 -0.00143 -0.00102 -0.01561 -0.01675 2.06443 A4 1.81121 0.00027 0.00210 0.01837 0.02038 1.83159 A5 1.88325 0.00013 -0.00005 -0.00335 -0.00354 1.87971 A6 1.77728 0.00024 -0.00011 0.00150 0.00145 1.77873 A7 2.05267 0.00069 0.00095 0.00682 0.00781 2.06048 A8 2.20536 -0.00300 -0.00356 -0.01709 -0.02083 2.18453 A9 2.00677 0.00228 0.00292 0.01392 0.01677 2.02354 A10 2.13097 -0.00105 -0.00090 -0.00705 -0.00793 2.12304 A11 2.07269 0.00085 0.00092 0.00631 0.00720 2.07990 A12 2.07934 0.00020 -0.00003 0.00086 0.00081 2.08016 A13 2.13668 0.00010 0.00011 0.00060 0.00069 2.13737 A14 2.06258 0.00024 -0.00004 0.00120 0.00116 2.06373 A15 2.08392 -0.00034 -0.00007 -0.00177 -0.00183 2.08209 A16 2.06924 0.00016 0.00041 0.00302 0.00343 2.07267 A17 2.10640 -0.00013 -0.00013 -0.00066 -0.00079 2.10561 A18 2.10555 -0.00004 -0.00032 -0.00212 -0.00243 2.10312 A19 2.12468 -0.00062 -0.00045 -0.00386 -0.00425 2.12044 A20 2.03569 0.00031 0.00038 0.00235 0.00270 2.03838 A21 2.12278 0.00031 0.00008 0.00146 0.00150 2.12429 A22 2.05896 0.00056 -0.00031 -0.00169 -0.00201 2.05695 A23 2.08871 0.00007 -0.00260 -0.00341 -0.00603 2.08268 A24 2.13532 -0.00061 0.00294 0.00525 0.00818 2.14350 A25 1.93543 0.00189 -0.00154 0.01093 0.00939 1.94482 A26 2.02350 -0.00082 -0.00140 -0.00813 -0.00976 2.01374 A27 2.07227 -0.00218 0.00065 -0.00399 -0.00356 2.06870 A28 2.18738 0.00302 0.00080 0.01242 0.01300 2.20038 D1 -0.07740 -0.00053 0.00274 -0.00520 -0.00245 -0.07986 D2 -3.00288 -0.00070 0.00053 -0.02836 -0.02764 -3.03052 D3 1.91425 0.00036 0.00506 0.02148 0.02651 1.94075 D4 -1.01123 0.00019 0.00285 -0.00168 0.00132 -1.00991 D5 -2.40132 0.00014 0.00413 0.01951 0.02354 -2.37778 D6 0.95639 -0.00003 0.00192 -0.00366 -0.00165 0.95474 D7 0.09827 0.00045 -0.00154 0.00398 0.00249 0.10076 D8 -3.05183 0.00041 -0.00058 -0.00165 -0.00220 -3.05403 D9 -1.89959 -0.00044 -0.00248 -0.01565 -0.01814 -1.91772 D10 1.23350 -0.00048 -0.00153 -0.02127 -0.02283 1.21067 D11 2.50704 -0.00087 -0.00321 -0.02376 -0.02698 2.48006 D12 -0.64307 -0.00091 -0.00226 -0.02938 -0.03167 -0.67473 D13 3.11960 -0.00043 0.01299 0.11345 0.12654 -3.03704 D14 -0.03115 0.00099 0.01605 0.14678 0.16292 0.13178 D15 0.72831 -0.00013 0.01422 0.13399 0.14810 0.87642 D16 -2.42244 0.00128 0.01728 0.16731 0.18448 -2.23795 D17 -1.17171 -0.00057 0.01197 0.11423 0.12621 -1.04550 D18 1.96072 0.00084 0.01503 0.14755 0.16259 2.12331 D19 0.06787 0.00024 -0.00193 0.00347 0.00148 0.06935 D20 -3.05297 0.00025 -0.00122 -0.00287 -0.00420 -3.05717 D21 3.01778 -0.00025 -0.00079 0.02025 0.01978 3.03756 D22 -0.10307 -0.00023 -0.00008 0.01391 0.01410 -0.08897 D23 2.38751 0.00042 -0.02362 -0.07998 -0.10366 2.28385 D24 -0.73372 -0.00011 -0.02511 -0.08829 -0.11343 -0.84715 D25 -0.54289 0.00041 -0.02559 -0.10198 -0.12753 -0.67042 D26 2.61906 -0.00013 -0.02708 -0.11028 -0.13730 2.48176 D27 -0.07493 0.00009 -0.00032 -0.00070 -0.00094 -0.07586 D28 3.07243 -0.00002 -0.00045 -0.00690 -0.00733 3.06510 D29 3.04584 0.00008 -0.00102 0.00572 0.00482 3.05066 D30 -0.08998 -0.00003 -0.00115 -0.00048 -0.00158 -0.09156 D31 0.08984 -0.00008 0.00177 0.00019 0.00194 0.09178 D32 -3.11895 -0.00009 0.00117 0.00421 0.00534 -3.11361 D33 -3.05759 0.00004 0.00189 0.00647 0.00841 -3.04918 D34 0.01681 0.00003 0.00130 0.01049 0.01181 0.02862 D35 -0.10305 -0.00013 -0.00070 -0.00164 -0.00240 -0.10545 D36 3.04747 -0.00008 -0.00171 0.00426 0.00252 3.05000 D37 3.10570 -0.00011 -0.00012 -0.00572 -0.00586 3.09984 D38 -0.02696 -0.00007 -0.00112 0.00018 -0.00094 -0.02790 D39 -0.14680 0.00169 -0.00196 0.09764 0.09570 -0.05110 D40 3.01608 0.00112 -0.00346 0.08905 0.08556 3.10164 Item Value Threshold Converged? Maximum Force 0.003016 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.239249 0.001800 NO RMS Displacement 0.067102 0.001200 NO Predicted change in Energy=-5.854644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001581 -0.000145 -0.067027 2 6 0 -0.063040 -0.006367 1.426492 3 6 0 1.111575 0.023228 2.116367 4 6 0 2.353022 0.141959 1.458450 5 6 0 2.466662 0.147128 0.061127 6 6 0 1.331558 0.142588 -0.687506 7 1 0 1.360871 0.230421 -1.765626 8 1 0 3.435673 0.213834 -0.412395 9 1 0 3.247253 0.232683 2.063390 10 1 0 1.091942 -0.060238 3.194308 11 6 0 -1.319782 -0.280334 2.255803 12 8 0 -1.239903 -1.083633 3.150571 13 8 0 -2.435994 0.351752 1.962542 14 1 0 -2.303278 0.994688 1.227426 15 1 0 -0.350859 -1.010454 -0.368060 16 7 0 -0.989574 0.927859 -0.844981 17 8 0 -0.973523 0.809821 -2.041479 18 8 0 -1.675638 1.714001 -0.208544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494796 0.000000 3 C 2.450892 1.362543 0.000000 4 C 2.809169 2.420822 1.410016 0.000000 5 C 2.475951 2.878745 2.464878 1.401946 0.000000 6 C 1.477371 2.536942 2.815021 2.376660 1.359754 7 H 2.189675 3.503314 3.895504 3.374441 2.136992 8 H 3.461183 3.958660 3.439826 2.162721 1.080582 9 H 3.892019 3.379471 2.146579 1.083435 2.150745 10 H 3.440307 2.112359 1.081346 2.155090 3.427781 11 C 2.685461 1.530430 2.454198 3.782010 4.397327 12 O 3.613907 2.349034 2.797171 4.156256 4.979765 13 O 3.188941 2.458966 3.566067 4.820042 5.262441 14 H 2.821898 2.461789 3.659941 4.739372 4.983065 15 H 1.110559 2.076403 3.062612 3.460516 3.076137 16 N 1.562861 2.625039 3.742027 4.134777 3.657340 17 O 2.345032 3.677222 4.717419 4.874571 4.085949 18 O 2.400164 2.869404 4.004058 4.634683 4.436942 6 7 8 9 10 6 C 0.000000 7 H 1.082090 0.000000 8 H 2.123220 2.477158 0.000000 9 H 3.353421 4.268467 2.483017 0.000000 10 H 3.894487 4.975716 4.310047 2.451559 0.000000 11 C 3.983909 4.859904 5.475203 4.599785 2.597238 12 O 4.779839 5.714872 6.019897 4.800960 2.546910 13 O 4.610960 5.322607 6.335284 5.685389 3.759431 14 H 4.195840 4.792542 6.019494 5.664616 4.063128 15 H 2.064480 2.534360 3.979783 4.517051 3.959173 16 N 2.455423 2.618893 4.503307 5.185807 4.650258 17 O 2.755330 2.420991 4.738157 5.915910 5.695315 18 O 3.426655 3.721008 5.330812 5.620573 4.731472 11 12 13 14 15 11 C 0.000000 12 O 1.205106 0.000000 13 O 1.315851 2.214132 0.000000 14 H 1.910629 3.024677 0.985584 0.000000 15 H 2.890770 3.629947 3.411026 3.221508 0.000000 16 N 3.344194 4.480313 3.210329 2.454620 2.095822 17 O 4.446905 5.532947 4.287287 3.533860 2.549792 18 O 3.190143 4.393208 2.673477 1.724342 3.033668 16 17 18 16 N 0.000000 17 O 1.202413 0.000000 18 O 1.222193 2.161054 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 0.649421 0.216852 -0.456214 2 6 0 -0.532328 -0.581440 -0.008313 3 6 0 -0.325300 -1.872001 0.376545 4 6 0 0.969419 -2.427110 0.437374 5 6 0 2.109819 -1.723872 0.024582 6 6 0 1.976540 -0.423529 -0.349954 7 1 0 2.834408 0.188181 -0.596515 8 1 0 3.085391 -2.187194 0.059928 9 1 0 1.077611 -3.435202 0.819314 10 1 0 -1.176274 -2.489855 0.628355 11 6 0 -1.994026 -0.155691 -0.164494 12 8 0 -2.765305 -0.952612 -0.636009 13 8 0 -2.355797 1.054479 0.204390 14 1 0 -1.601806 1.550830 0.600001 15 1 0 0.491128 0.368792 -1.544883 16 7 0 0.788344 1.686222 0.057774 17 8 0 1.693564 2.316306 -0.421149 18 8 0 0.008772 2.082033 0.911798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1429718 1.0206950 0.5837212 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 694.9331391114 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 0.649421 0.216852 -0.456214 2 C 2 1.9255 1.100 -0.532328 -0.581440 -0.008313 3 C 3 1.9255 1.100 -0.325300 -1.872001 0.376545 4 C 4 1.9255 1.100 0.969419 -2.427110 0.437374 5 C 5 1.9255 1.100 2.109819 -1.723872 0.024582 6 C 6 1.9255 1.100 1.976540 -0.423529 -0.349954 7 H 7 1.4430 1.100 2.834408 0.188181 -0.596515 8 H 8 1.4430 1.100 3.085391 -2.187194 0.059928 9 H 9 1.4430 1.100 1.077611 -3.435202 0.819314 10 H 10 1.4430 1.100 -1.176274 -2.489855 0.628355 11 C 11 1.9255 1.100 -1.994026 -0.155691 -0.164494 12 O 12 1.7500 1.100 -2.765305 -0.952612 -0.636009 13 O 13 1.7500 1.100 -2.355797 1.054479 0.204390 14 H 14 1.4430 1.100 -1.601806 1.550830 0.600001 15 H 15 1.4430 1.100 0.491128 0.368792 -1.544883 16 N 16 1.8300 1.100 0.788344 1.686222 0.057774 17 O 17 1.7500 1.100 1.693564 2.316306 -0.421149 18 O 18 1.7500 1.100 0.008772 2.082033 0.911798 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.54D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 -0.004549 -0.002670 -0.036848 Ang= -4.27 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= 7612947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1124 76. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1571 124. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -625.861633755 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.002912595 -0.002184749 0.002794921 2 6 -0.000360390 0.002410159 0.000516747 3 6 -0.000886064 -0.000841308 0.001056494 4 6 -0.000050777 -0.000222405 -0.000632754 5 6 -0.000118380 0.000711248 -0.000304553 6 6 0.000646311 0.000568156 -0.000942774 7 1 -0.000005122 -0.000618423 -0.000126362 8 1 0.000200081 0.000254531 0.000239398 9 1 0.000182952 -0.000294749 -0.000140748 10 1 0.000137843 0.000162327 -0.000055434 11 6 0.004504666 -0.003210265 -0.002713278 12 8 -0.001149318 0.001253737 -0.000125346 13 8 -0.001983072 0.003646978 -0.001918917 14 1 -0.000702435 -0.001745452 0.003433544 15 1 0.001294588 0.000718755 -0.000461697 16 7 0.001242065 -0.000190063 -0.000666635 17 8 -0.000349737 0.000368891 -0.000144245 18 8 0.000309384 -0.000787369 0.000191638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504666 RMS 0.001465022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003786279 RMS 0.000812272 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 11 12 DE= -6.43D-04 DEPred=-5.85D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.7447D+00 1.4199D+00 Trust test= 1.10D+00 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00301 0.01054 0.01427 0.01705 Eigenvalues --- 0.01934 0.01989 0.02141 0.02284 0.02355 Eigenvalues --- 0.03382 0.04191 0.05817 0.06513 0.07763 Eigenvalues --- 0.08029 0.15916 0.15987 0.15993 0.16001 Eigenvalues --- 0.17186 0.19541 0.21225 0.22004 0.22391 Eigenvalues --- 0.23710 0.24751 0.25465 0.26859 0.29379 Eigenvalues --- 0.32236 0.32779 0.32964 0.34976 0.35537 Eigenvalues --- 0.35681 0.35901 0.35905 0.41521 0.44000 Eigenvalues --- 0.48861 0.50325 0.52928 0.53923 0.59584 Eigenvalues --- 0.99232 0.99370 1.00939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-7.40008810D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29987 -1.29987 Iteration 1 RMS(Cart)= 0.08850029 RMS(Int)= 0.01727105 Iteration 2 RMS(Cart)= 0.03605682 RMS(Int)= 0.00092989 Iteration 3 RMS(Cart)= 0.00123385 RMS(Int)= 0.00015036 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00015035 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82475 -0.00050 -0.00734 -0.00079 -0.00806 2.81669 R2 2.79183 0.00088 -0.00182 0.00200 0.00024 2.79207 R3 2.09865 -0.00093 -0.00373 -0.00115 -0.00487 2.09378 R4 2.95338 -0.00082 -0.00767 -0.00131 -0.00898 2.94440 R5 2.57483 -0.00011 -0.00005 0.00057 0.00053 2.57536 R6 2.89209 -0.00126 -0.00612 -0.00451 -0.01063 2.88147 R7 2.66454 0.00074 -0.00148 0.00142 -0.00013 2.66441 R8 2.04345 -0.00007 0.00068 -0.00045 0.00023 2.04368 R9 2.64929 -0.00005 0.00524 -0.00108 0.00409 2.65338 R10 2.04740 0.00005 0.00001 0.00022 0.00023 2.04762 R11 2.56956 -0.00028 -0.00275 -0.00042 -0.00317 2.56639 R12 2.04200 0.00009 0.00019 0.00028 0.00047 2.04248 R13 2.04485 0.00007 0.00086 0.00011 0.00097 2.04583 R14 2.27732 -0.00101 -0.00309 0.00148 -0.00162 2.27570 R15 2.48660 0.00286 -0.00040 -0.00255 -0.00295 2.48365 R16 1.86248 -0.00379 0.00597 -0.00842 -0.00244 1.86004 R17 2.27223 0.00011 0.00112 -0.00103 0.00009 2.27232 R18 2.30961 -0.00059 0.00061 -0.00049 0.00012 2.30973 A1 2.04556 0.00047 -0.00008 0.00294 0.00257 2.04814 A2 1.82773 0.00037 0.00698 0.00367 0.01051 1.83824 A3 2.06443 0.00024 -0.02177 0.01200 -0.00992 2.05451 A4 1.83159 -0.00055 0.02650 -0.02099 0.00546 1.83706 A5 1.87971 -0.00078 -0.00461 -0.00613 -0.01112 1.86860 A6 1.77873 0.00019 0.00188 0.00474 0.00677 1.78549 A7 2.06048 -0.00002 0.01016 -0.00397 0.00612 2.06660 A8 2.18453 -0.00006 -0.02707 0.00259 -0.02473 2.15980 A9 2.02354 0.00001 0.02180 -0.00745 0.01410 2.03764 A10 2.12304 -0.00047 -0.01031 0.00019 -0.01015 2.11289 A11 2.07990 0.00039 0.00937 0.00070 0.01003 2.08993 A12 2.08016 0.00009 0.00106 -0.00081 0.00022 2.08037 A13 2.13737 0.00053 0.00090 0.00246 0.00327 2.14064 A14 2.06373 -0.00005 0.00150 -0.00011 0.00142 2.06515 A15 2.08209 -0.00047 -0.00238 -0.00234 -0.00470 2.07739 A16 2.07267 -0.00014 0.00445 -0.00135 0.00302 2.07569 A17 2.10561 -0.00023 -0.00103 -0.00115 -0.00223 2.10338 A18 2.10312 0.00038 -0.00316 0.00333 0.00013 2.10325 A19 2.12044 -0.00038 -0.00552 -0.00053 -0.00596 2.11447 A20 2.03838 0.00014 0.00351 -0.00032 0.00309 2.04147 A21 2.12429 0.00024 0.00195 0.00075 0.00261 2.12690 A22 2.05695 0.00045 -0.00261 0.00129 -0.00176 2.05519 A23 2.08268 0.00199 -0.00784 0.00886 0.00058 2.08327 A24 2.14350 -0.00243 0.01063 -0.00976 0.00043 2.14393 A25 1.94482 0.00076 0.01220 -0.00656 0.00565 1.95046 A26 2.01374 0.00118 -0.01269 0.00920 -0.00393 2.00981 A27 2.06870 -0.00121 -0.00463 0.00068 -0.00439 2.06431 A28 2.20038 0.00004 0.01690 -0.00944 0.00701 2.20739 D1 -0.07986 -0.00064 -0.00319 -0.02506 -0.02835 -0.10821 D2 -3.03052 -0.00021 -0.03593 0.03285 -0.00313 -3.03365 D3 1.94075 -0.00081 0.03446 -0.04708 -0.01265 1.92810 D4 -1.00991 -0.00038 0.00171 0.01083 0.01258 -0.99733 D5 -2.37778 -0.00020 0.03059 -0.03254 -0.00209 -2.37987 D6 0.95474 0.00023 -0.00215 0.02537 0.02314 0.97788 D7 0.10076 0.00020 0.00324 0.00196 0.00519 0.10595 D8 -3.05403 0.00000 -0.00286 -0.00629 -0.00913 -3.06316 D9 -1.91772 -0.00014 -0.02358 0.01043 -0.01328 -1.93100 D10 1.21067 -0.00033 -0.02967 0.00218 -0.02760 1.18307 D11 2.48006 0.00018 -0.03507 0.01635 -0.01882 2.46123 D12 -0.67473 -0.00001 -0.04117 0.00810 -0.03314 -0.70788 D13 -3.03704 -0.00020 0.16449 -0.03390 0.13079 -2.90625 D14 0.13178 -0.00043 0.21178 -0.05018 0.16178 0.29355 D15 0.87642 -0.00031 0.19251 -0.04376 0.14858 1.02499 D16 -2.23795 -0.00053 0.23980 -0.06004 0.17957 -2.05839 D17 -1.04550 0.00049 0.16406 -0.02048 0.14359 -0.90191 D18 2.12331 0.00027 0.21135 -0.03676 0.17457 2.29789 D19 0.06935 0.00052 0.00192 0.02803 0.02989 0.09924 D20 -3.05717 0.00027 -0.00546 0.02102 0.01549 -3.04168 D21 3.03756 0.00012 0.02571 -0.02350 0.00222 3.03978 D22 -0.08897 -0.00013 0.01833 -0.03051 -0.01218 -0.10115 D23 2.28385 -0.00044 -0.13474 -0.12081 -0.25561 2.02823 D24 -0.84715 -0.00186 -0.14744 -0.16053 -0.30797 -1.15512 D25 -0.67042 -0.00001 -0.16577 -0.06430 -0.23008 -0.90050 D26 2.48176 -0.00144 -0.17847 -0.10402 -0.28243 2.19933 D27 -0.07586 -0.00001 -0.00122 -0.00803 -0.00917 -0.08503 D28 3.06510 -0.00006 -0.00953 -0.00210 -0.01157 3.05353 D29 3.05066 0.00024 0.00626 -0.00100 0.00524 3.05590 D30 -0.09156 0.00019 -0.00205 0.00493 0.00284 -0.08872 D31 0.09178 -0.00042 0.00253 -0.01645 -0.01388 0.07789 D32 -3.11361 -0.00009 0.00695 -0.00139 0.00553 -3.10808 D33 -3.04918 -0.00037 0.01093 -0.02244 -0.01147 -3.06065 D34 0.02862 -0.00004 0.01535 -0.00738 0.00794 0.03656 D35 -0.10545 0.00036 -0.00312 0.01849 0.01531 -0.09014 D36 3.05000 0.00056 0.00328 0.02716 0.03034 3.08033 D37 3.09984 0.00005 -0.00761 0.00362 -0.00401 3.09583 D38 -0.02790 0.00025 -0.00122 0.01229 0.01102 -0.01688 D39 -0.05110 -0.00000 0.12440 0.06474 0.18918 0.13808 D40 3.10164 -0.00152 0.11122 0.02287 0.13405 -3.04750 Item Value Threshold Converged? Maximum Force 0.003786 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.440532 0.001800 NO RMS Displacement 0.115493 0.001200 NO Predicted change in Energy=-5.038950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003515 -0.039274 -0.076179 2 6 0 -0.071336 -0.019685 1.412341 3 6 0 1.092624 0.030355 2.119431 4 6 0 2.333651 0.182564 1.467794 5 6 0 2.458974 0.190643 0.069312 6 6 0 1.335062 0.138629 -0.691273 7 1 0 1.372808 0.198428 -1.771566 8 1 0 3.431464 0.278731 -0.394046 9 1 0 3.222640 0.300389 2.075995 10 1 0 1.069120 -0.048133 3.197793 11 6 0 -1.340734 -0.323187 2.200725 12 8 0 -1.337838 -1.290923 2.917451 13 8 0 -2.365633 0.494758 2.111794 14 1 0 -2.226945 1.179282 1.418238 15 1 0 -0.320863 -1.056480 -0.372303 16 7 0 -0.988735 0.867962 -0.863623 17 8 0 -1.068684 0.636480 -2.040881 18 8 0 -1.553707 1.768255 -0.260145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490530 0.000000 3 C 2.451878 1.362821 0.000000 4 C 2.804032 2.414113 1.409946 0.000000 5 C 2.470488 2.872357 2.468926 1.404109 0.000000 6 C 1.477500 2.535391 2.823217 2.379218 1.358077 7 H 2.192214 3.502912 3.904691 3.378894 2.137440 8 H 3.457311 3.952429 3.442301 2.163537 1.080832 9 H 3.887157 3.375376 2.147505 1.083556 2.149885 10 H 3.443034 2.118794 1.081470 2.155262 3.431632 11 C 2.659305 1.524806 2.460250 3.780750 4.386881 12 O 3.511079 2.342100 2.879194 4.213372 4.972195 13 O 3.268834 2.453097 3.489308 4.753469 5.247957 14 H 2.948409 2.466619 3.582072 4.668505 4.975425 15 H 1.107979 2.078981 3.063966 3.459426 3.078609 16 N 1.558109 2.609511 3.732593 4.116251 3.635358 17 O 2.338013 3.653765 4.727243 4.908434 4.134738 18 O 2.392895 2.862056 3.960523 4.540016 4.324236 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 H 2.121998 2.478321 0.000000 9 H 3.353638 4.270364 2.478948 0.000000 10 H 3.902619 4.984732 4.311475 2.453068 0.000000 11 C 3.966964 4.838852 5.465255 4.607471 2.622441 12 O 4.712845 5.617175 6.014655 4.902886 2.723338 13 O 4.656088 5.398540 6.319196 5.591767 3.643028 14 H 4.268594 4.908681 6.009406 5.559053 3.941752 15 H 2.066909 2.530070 3.982866 4.515714 3.961615 16 N 2.441652 2.617159 4.483956 5.167125 4.644254 17 O 2.801302 2.495056 4.805349 5.956265 5.699351 18 O 3.344629 3.648732 5.204666 5.515948 4.704873 11 12 13 14 15 11 C 0.000000 12 O 1.204251 0.000000 13 O 1.314291 2.212262 0.000000 14 H 1.911823 3.023254 0.984290 0.000000 15 H 2.863272 3.451330 3.571857 3.440613 0.000000 16 N 3.306503 4.367972 3.299732 2.614761 2.095453 17 O 4.357314 5.326573 4.352800 3.688049 2.491887 18 O 3.236567 4.416139 2.811959 1.901870 3.084090 16 17 18 16 N 0.000000 17 O 1.202461 0.000000 18 O 1.222255 2.164990 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 0.631445 0.240545 -0.473643 2 6 0 -0.503546 -0.604956 -0.006094 3 6 0 -0.241174 -1.883772 0.385148 4 6 0 1.082374 -2.363294 0.464058 5 6 0 2.189432 -1.602186 0.055818 6 6 0 1.992402 -0.321021 -0.349360 7 1 0 2.817070 0.325844 -0.620513 8 1 0 3.186986 -2.015569 0.102690 9 1 0 1.245761 -3.358968 0.859067 10 1 0 -1.058003 -2.545306 0.639590 11 6 0 -1.970292 -0.230538 -0.189128 12 8 0 -2.648543 -0.943221 -0.883591 13 8 0 -2.452611 0.814598 0.445238 14 1 0 -1.743137 1.328069 0.894483 15 1 0 0.469013 0.373150 -1.561600 16 7 0 0.695978 1.712170 0.034156 17 8 0 1.466590 2.422797 -0.554977 18 8 0 0.025392 2.018193 1.009129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1352062 1.0102439 0.5986437 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 694.7183244890 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 0.631445 0.240545 -0.473643 2 C 2 1.9255 1.100 -0.503546 -0.604956 -0.006094 3 C 3 1.9255 1.100 -0.241174 -1.883772 0.385148 4 C 4 1.9255 1.100 1.082374 -2.363294 0.464058 5 C 5 1.9255 1.100 2.189432 -1.602186 0.055818 6 C 6 1.9255 1.100 1.992402 -0.321021 -0.349360 7 H 7 1.4430 1.100 2.817070 0.325844 -0.620513 8 H 8 1.4430 1.100 3.186986 -2.015569 0.102690 9 H 9 1.4430 1.100 1.245761 -3.358968 0.859067 10 H 10 1.4430 1.100 -1.058003 -2.545306 0.639590 11 C 11 1.9255 1.100 -1.970292 -0.230538 -0.189128 12 O 12 1.7500 1.100 -2.648543 -0.943221 -0.883591 13 O 13 1.7500 1.100 -2.452611 0.814598 0.445238 14 H 14 1.4430 1.100 -1.743137 1.328069 0.894483 15 H 15 1.4430 1.100 0.469013 0.373150 -1.561600 16 N 16 1.8300 1.100 0.695978 1.712170 0.034156 17 O 17 1.7500 1.100 1.466590 2.422797 -0.554977 18 O 18 1.7500 1.100 0.025392 2.018193 1.009129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.53D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999636 -0.007694 -0.002686 -0.025700 Ang= -3.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7498683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1097 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1283 1258. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -625.861725742 A.U. after 14 cycles NFock= 14 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 -0.003080032 -0.000471239 0.001036604 2 6 -0.000542351 -0.001151313 -0.000414426 3 6 -0.000499235 0.000431864 0.000646251 4 6 -0.000116582 0.000069168 -0.000701074 5 6 0.000682763 0.000309352 -0.000058242 6 6 0.001507790 -0.001010779 -0.000703887 7 1 -0.000056644 -0.000229874 0.000080409 8 1 0.000084624 0.000550375 0.000449251 9 1 -0.000004538 -0.000569836 0.000028461 10 1 0.000256594 0.000385471 0.000055830 11 6 0.007012532 -0.003039440 0.000638516 12 8 -0.000997516 0.001041568 -0.000705040 13 8 -0.004270735 0.007291014 -0.007224114 14 1 -0.000100158 -0.002435505 0.004922087 15 1 0.001195191 0.000161546 -0.000126165 16 7 0.001262649 0.002813624 0.002344223 17 8 -0.001517698 -0.000318136 -0.002437932 18 8 -0.000816652 -0.003827859 0.002169248 ------------------------------------------------------------------- Cartesian Forces: Max 0.007291014 RMS 0.002274716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006575434 RMS 0.002041139 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.20D-05 DEPred=-5.04D-04 R= 1.83D-01 Trust test= 1.83D-01 RLast= 7.10D-01 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 0 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00398 0.01062 0.01563 0.01675 Eigenvalues --- 0.01899 0.01967 0.02118 0.02281 0.02354 Eigenvalues --- 0.03474 0.04362 0.05665 0.06399 0.07452 Eigenvalues --- 0.08140 0.15892 0.15979 0.15996 0.16003 Eigenvalues --- 0.17156 0.20044 0.20996 0.21980 0.22425 Eigenvalues --- 0.23384 0.24229 0.25454 0.26887 0.28775 Eigenvalues --- 0.32408 0.32708 0.33027 0.34932 0.35537 Eigenvalues --- 0.35683 0.35902 0.35907 0.41435 0.44051 Eigenvalues --- 0.49369 0.51762 0.52521 0.55297 0.67518 Eigenvalues --- 0.99217 0.99482 1.01730 RFO step: Lambda=-6.78598934D-04 EMin= 1.50290583D-03 Quartic linear search produced a step of -0.43359. Iteration 1 RMS(Cart)= 0.02583994 RMS(Int)= 0.00044742 Iteration 2 RMS(Cart)= 0.00060213 RMS(Int)= 0.00005091 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 -0.00299 0.00350 -0.00706 -0.00355 2.81314 R2 2.79207 0.00179 -0.00011 0.00485 0.00474 2.79681 R3 2.09378 -0.00047 0.00211 -0.00627 -0.00416 2.08962 R4 2.94440 -0.00113 0.00389 -0.00382 0.00007 2.94447 R5 2.57536 -0.00019 -0.00023 -0.00091 -0.00113 2.57423 R6 2.88147 -0.00315 0.00461 -0.01131 -0.00670 2.87476 R7 2.66441 0.00042 0.00006 0.00141 0.00147 2.66588 R8 2.04368 0.00002 -0.00010 0.00027 0.00016 2.04385 R9 2.65338 0.00021 -0.00177 0.00234 0.00056 2.65394 R10 2.04762 -0.00005 -0.00010 0.00012 0.00003 2.04765 R11 2.56639 0.00082 0.00137 -0.00129 0.00007 2.56646 R12 2.04248 -0.00007 -0.00020 0.00030 0.00009 2.04257 R13 2.04583 -0.00010 -0.00042 0.00068 0.00026 2.04608 R14 2.27570 -0.00125 0.00070 -0.00471 -0.00401 2.27170 R15 2.48365 0.00658 0.00128 0.01485 0.01613 2.49978 R16 1.86004 -0.00519 0.00106 -0.01109 -0.01003 1.85001 R17 2.27232 0.00254 -0.00004 0.00172 0.00168 2.27400 R18 2.30973 -0.00136 -0.00005 -0.00092 -0.00097 2.30875 A1 2.04814 0.00012 -0.00112 0.00018 -0.00094 2.04720 A2 1.83824 0.00176 -0.00456 0.01554 0.01102 1.84926 A3 2.05451 -0.00635 0.00430 -0.01655 -0.01224 2.04227 A4 1.83706 -0.00124 -0.00237 0.00057 -0.00184 1.83522 A5 1.86860 0.00561 0.00482 -0.00509 -0.00026 1.86833 A6 1.78549 0.00033 -0.00293 0.00999 0.00707 1.79256 A7 2.06660 0.00132 -0.00265 0.00655 0.00391 2.07051 A8 2.15980 -0.00495 0.01072 -0.01441 -0.00373 2.15606 A9 2.03764 0.00380 -0.00611 0.00916 0.00307 2.04071 A10 2.11289 -0.00093 0.00440 -0.00910 -0.00472 2.10817 A11 2.08993 0.00075 -0.00435 0.00806 0.00371 2.09363 A12 2.08037 0.00018 -0.00009 0.00105 0.00095 2.08132 A13 2.14064 0.00050 -0.00142 0.00436 0.00291 2.14355 A14 2.06515 -0.00033 -0.00062 -0.00018 -0.00078 2.06437 A15 2.07739 -0.00017 0.00204 -0.00419 -0.00214 2.07525 A16 2.07569 -0.00033 -0.00131 0.00186 0.00051 2.07620 A17 2.10338 -0.00034 0.00097 -0.00339 -0.00240 2.10099 A18 2.10325 0.00065 -0.00006 0.00227 0.00225 2.10549 A19 2.11447 -0.00070 0.00259 -0.00472 -0.00217 2.11230 A20 2.04147 0.00027 -0.00134 0.00246 0.00115 2.04262 A21 2.12690 0.00044 -0.00113 0.00198 0.00088 2.12778 A22 2.05519 0.00308 0.00076 0.00379 0.00471 2.05990 A23 2.08327 -0.00392 -0.00025 0.00288 0.00279 2.08605 A24 2.14393 0.00087 -0.00019 -0.00706 -0.00709 2.13683 A25 1.95046 0.00029 -0.00245 0.00895 0.00650 1.95696 A26 2.00981 0.00353 0.00170 0.00406 0.00578 2.01559 A27 2.06431 -0.00452 0.00190 -0.00485 -0.00294 2.06138 A28 2.20739 0.00116 -0.00304 0.00108 -0.00195 2.20544 D1 -0.10821 -0.00049 0.01229 -0.03247 -0.02014 -0.12835 D2 -3.03365 -0.00192 0.00136 -0.04100 -0.03949 -3.07314 D3 1.92810 -0.00073 0.00548 -0.02053 -0.01506 1.91304 D4 -0.99733 -0.00215 -0.00545 -0.02905 -0.03442 -1.03175 D5 -2.37987 -0.00243 0.00091 -0.00604 -0.00519 -2.38506 D6 0.97788 -0.00386 -0.01003 -0.01456 -0.02455 0.95333 D7 0.10595 0.00081 -0.00225 0.00853 0.00629 0.11224 D8 -3.06316 0.00112 0.00396 -0.00291 0.00103 -3.06213 D9 -1.93100 -0.00058 0.00576 -0.01155 -0.00575 -1.93676 D10 1.18307 -0.00027 0.01197 -0.02300 -0.01102 1.17205 D11 2.46123 -0.00261 0.00816 -0.02096 -0.01278 2.44845 D12 -0.70788 -0.00231 0.01437 -0.03240 -0.01804 -0.72592 D13 -2.90625 0.00080 -0.05671 0.05555 -0.00116 -2.90741 D14 0.29355 -0.00212 -0.07014 0.05059 -0.01955 0.27400 D15 1.02499 0.00082 -0.06442 0.07637 0.01195 1.03694 D16 -2.05839 -0.00209 -0.07786 0.07142 -0.00644 -2.06483 D17 -0.90191 0.00010 -0.06226 0.07343 0.01117 -0.89075 D18 2.29789 -0.00281 -0.07569 0.06847 -0.00722 2.29067 D19 0.09924 -0.00025 -0.01296 0.02484 0.01186 0.11110 D20 -3.04168 -0.00007 -0.00672 0.00602 -0.00075 -3.04243 D21 3.03978 0.00002 -0.00096 0.02984 0.02908 3.06886 D22 -0.10115 0.00019 0.00528 0.01102 0.01647 -0.08468 D23 2.02823 -0.00029 0.11083 -0.06473 0.04606 2.07429 D24 -1.15512 0.00063 0.13353 -0.07512 0.05839 -1.09673 D25 -0.90050 -0.00144 0.09976 -0.07289 0.02689 -0.87361 D26 2.19933 -0.00052 0.12246 -0.08327 0.03923 2.23856 D27 -0.08503 0.00065 0.00397 0.00670 0.01071 -0.07432 D28 3.05353 0.00041 0.00502 0.00233 0.00734 3.06087 D29 3.05590 0.00048 -0.00227 0.02542 0.02323 3.07913 D30 -0.08872 0.00024 -0.00123 0.02105 0.01986 -0.06886 D31 0.07789 -0.00016 0.00602 -0.03027 -0.02427 0.05362 D32 -3.10808 -0.00070 -0.00240 -0.01126 -0.01371 -3.12179 D33 -3.06065 0.00008 0.00497 -0.02588 -0.02089 -3.08153 D34 0.03656 -0.00046 -0.00344 -0.00688 -0.01032 0.02624 D35 -0.09014 -0.00049 -0.00664 0.02174 0.01506 -0.07508 D36 3.08033 -0.00081 -0.01315 0.03374 0.02058 3.10091 D37 3.09583 0.00008 0.00174 0.00289 0.00459 3.10042 D38 -0.01688 -0.00024 -0.00478 0.01489 0.01011 -0.00677 D39 0.13808 -0.00209 -0.08203 -0.00066 -0.08267 0.05542 D40 -3.04750 -0.00107 -0.05812 -0.01131 -0.06946 -3.11696 Item Value Threshold Converged? Maximum Force 0.006575 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.106006 0.001800 NO RMS Displacement 0.025748 0.001200 NO Predicted change in Energy=-5.409772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007184 -0.054347 -0.075323 2 6 0 -0.064803 -0.034290 1.411451 3 6 0 1.097361 0.010768 2.120673 4 6 0 2.336759 0.172205 1.466479 5 6 0 2.460340 0.207216 0.067961 6 6 0 1.337305 0.144316 -0.693164 7 1 0 1.373991 0.204789 -1.773592 8 1 0 3.432403 0.314476 -0.392358 9 1 0 3.227738 0.279124 2.073809 10 1 0 1.075194 -0.066609 3.199231 11 6 0 -1.339679 -0.308495 2.194862 12 8 0 -1.349869 -1.246399 2.946758 13 8 0 -2.377003 0.500488 2.055698 14 1 0 -2.213264 1.198738 1.389332 15 1 0 -0.304662 -1.070232 -0.381057 16 7 0 -0.994711 0.857810 -0.844735 17 8 0 -1.091218 0.641131 -2.024474 18 8 0 -1.567684 1.738105 -0.220692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488650 0.000000 3 C 2.452575 1.362223 0.000000 4 C 2.802749 2.411052 1.410723 0.000000 5 C 2.471218 2.870477 2.471827 1.404404 0.000000 6 C 1.480006 2.535195 2.827205 2.379863 1.358114 7 H 2.195321 3.503111 3.908896 3.380244 2.138101 8 H 3.459576 3.950419 3.443833 2.162395 1.080881 9 H 3.886121 3.373095 2.147724 1.083570 2.148836 10 H 3.444343 2.120565 1.081557 2.156619 3.434888 11 C 2.651862 1.521259 2.458983 3.778599 4.385181 12 O 3.520732 2.340464 2.872598 4.218399 4.991809 13 O 3.245526 2.459129 3.509310 4.761776 5.238034 14 H 2.940378 2.477243 3.592544 4.665022 4.956986 15 H 1.105778 2.084177 3.064781 3.454584 3.078754 16 N 1.558146 2.598258 3.726646 4.112233 3.632308 17 O 2.342939 3.649013 4.729638 4.915046 4.144892 18 O 2.390444 2.839705 3.945650 4.532468 4.318787 6 7 8 9 10 6 C 0.000000 7 H 1.082741 0.000000 8 H 2.123410 2.481309 0.000000 9 H 3.353811 4.271346 2.474897 0.000000 10 H 3.906908 4.989179 4.312907 2.453477 0.000000 11 C 3.963834 4.834883 5.463933 4.606652 2.626571 12 O 4.733289 5.639775 6.037893 4.903442 2.708612 13 O 4.634565 5.368506 6.306883 5.609140 3.680616 14 H 4.249134 4.884713 5.985807 5.560458 3.961161 15 H 2.066058 2.526403 3.985373 4.508323 3.966072 16 N 2.443430 2.626778 4.483212 5.165447 4.636024 17 O 2.813705 2.516066 4.820129 5.964926 5.699239 18 O 3.346992 3.662787 5.201640 5.512661 4.683767 11 12 13 14 15 11 C 0.000000 12 O 1.202129 0.000000 13 O 1.322824 2.213732 0.000000 14 H 1.919318 3.024851 0.978983 0.000000 15 H 2.878691 3.492541 3.563641 3.453297 0.000000 16 N 3.273900 4.350776 3.232788 2.567519 2.099645 17 O 4.332011 5.323797 4.280284 3.636480 2.499650 18 O 3.174187 4.357459 2.714525 1.816554 3.083455 16 17 18 16 N 0.000000 17 O 1.203349 0.000000 18 O 1.221739 2.164256 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 0.616175 0.283837 -0.485401 2 6 0 -0.445003 -0.652216 -0.023031 3 6 0 -0.085064 -1.908634 0.361040 4 6 0 1.274367 -2.274951 0.449903 5 6 0 2.320080 -1.417011 0.072046 6 6 0 2.021220 -0.158030 -0.340417 7 1 0 2.791303 0.554848 -0.607072 8 1 0 3.347740 -1.745154 0.139432 9 1 0 1.516840 -3.259433 0.832166 10 1 0 -0.845715 -2.635160 0.612703 11 6 0 -1.933234 -0.380700 -0.183280 12 8 0 -2.579636 -1.149241 -0.844055 13 8 0 -2.475496 0.659762 0.427666 14 1 0 -1.809291 1.195942 0.904204 15 1 0 0.461991 0.404447 -1.573713 16 7 0 0.542437 1.750376 0.035795 17 8 0 1.246644 2.539746 -0.537822 18 8 0 -0.175409 1.984496 0.996280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1375378 1.0222150 0.6000716 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 695.9652177075 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 0.616175 0.283837 -0.485401 2 C 2 1.9255 1.100 -0.445003 -0.652216 -0.023031 3 C 3 1.9255 1.100 -0.085064 -1.908634 0.361040 4 C 4 1.9255 1.100 1.274367 -2.274951 0.449903 5 C 5 1.9255 1.100 2.320080 -1.417011 0.072046 6 C 6 1.9255 1.100 2.021220 -0.158030 -0.340417 7 H 7 1.4430 1.100 2.791303 0.554848 -0.607072 8 H 8 1.4430 1.100 3.347740 -1.745154 0.139432 9 H 9 1.4430 1.100 1.516840 -3.259433 0.832166 10 H 10 1.4430 1.100 -0.845715 -2.635160 0.612703 11 C 11 1.9255 1.100 -1.933234 -0.380700 -0.183280 12 O 12 1.7500 1.100 -2.579636 -1.149241 -0.844055 13 O 13 1.7500 1.100 -2.475496 0.659762 0.427666 14 H 14 1.4430 1.100 -1.809291 1.195942 0.904204 15 H 15 1.4430 1.100 0.461991 0.404447 -1.573713 16 N 16 1.8300 1.100 0.542437 1.750376 0.035795 17 O 17 1.7500 1.100 1.246644 2.539746 -0.537822 18 O 18 1.7500 1.100 -0.175409 1.984496 0.996280 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999183 -0.000715 0.000116 -0.040400 Ang= -4.63 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 3.11D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 875 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1113 123. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -625.862210522 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000865170 0.002474839 -0.000262124 2 6 -0.001104746 -0.000471127 0.000360012 3 6 0.000003313 0.000747665 -0.000197087 4 6 0.000346289 0.000203141 -0.000318700 5 6 0.000406972 -0.000340080 0.000193093 6 6 0.000803631 -0.001379488 -0.000278405 7 1 -0.000328284 -0.000122873 0.000176488 8 1 -0.000028102 0.000407300 0.000270537 9 1 -0.000007337 -0.000299055 0.000162561 10 1 -0.000006262 0.000161288 -0.000226702 11 6 -0.000282879 0.002469579 -0.000426385 12 8 -0.000443627 -0.001874896 0.000909965 13 8 0.000206241 -0.000529850 0.000145166 14 1 0.001119405 -0.000787448 0.000586888 15 1 0.000079362 -0.000812988 -0.000145822 16 7 0.000083552 0.000433755 0.000202427 17 8 -0.000075584 0.000291856 -0.000801307 18 8 0.000093226 -0.000571619 -0.000350605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474839 RMS 0.000726298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257328 RMS 0.000593049 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 Update second derivatives using D2CorX and points 13 14 DE= -4.85D-04 DEPred=-5.41D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.3879D+00 5.2325D-01 Trust test= 8.96D-01 RLast= 1.74D-01 DXMaxT set to 1.42D+00 ITU= 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00466 0.01050 0.01570 0.01698 Eigenvalues --- 0.01916 0.01943 0.02109 0.02279 0.02338 Eigenvalues --- 0.03704 0.04131 0.05631 0.06430 0.07277 Eigenvalues --- 0.08075 0.15879 0.15968 0.15994 0.16001 Eigenvalues --- 0.17363 0.19963 0.21185 0.21949 0.22520 Eigenvalues --- 0.23229 0.24595 0.25626 0.26874 0.29051 Eigenvalues --- 0.32279 0.32759 0.32923 0.34849 0.35537 Eigenvalues --- 0.35677 0.35904 0.35919 0.41400 0.44067 Eigenvalues --- 0.49492 0.50792 0.52789 0.56882 0.68804 Eigenvalues --- 0.99147 0.99858 1.00883 RFO step: Lambda=-2.57381818D-04 EMin= 1.47068868D-03 Quartic linear search produced a step of -0.12148. Iteration 1 RMS(Cart)= 0.02620338 RMS(Int)= 0.00064573 Iteration 2 RMS(Cart)= 0.00071574 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81314 0.00146 0.00043 0.00249 0.00289 2.81603 R2 2.79681 0.00072 -0.00058 0.00309 0.00250 2.79931 R3 2.08962 0.00077 0.00051 0.00278 0.00329 2.09291 R4 2.94447 0.00049 -0.00001 0.00162 0.00161 2.94608 R5 2.57423 0.00017 0.00014 0.00081 0.00094 2.57517 R6 2.87476 0.00026 0.00081 -0.00100 -0.00019 2.87458 R7 2.66588 0.00007 -0.00018 0.00011 -0.00006 2.66582 R8 2.04385 -0.00024 -0.00002 -0.00058 -0.00060 2.04325 R9 2.65394 -0.00047 -0.00007 -0.00168 -0.00172 2.65222 R10 2.04765 0.00006 -0.00000 0.00018 0.00018 2.04783 R11 2.56646 0.00039 -0.00001 0.00118 0.00118 2.56765 R12 2.04257 -0.00010 -0.00001 -0.00019 -0.00021 2.04236 R13 2.04608 -0.00019 -0.00003 -0.00071 -0.00074 2.04535 R14 2.27170 0.00205 0.00049 0.00232 0.00281 2.27450 R15 2.49978 -0.00195 -0.00196 -0.00233 -0.00429 2.49548 R16 1.85001 -0.00080 0.00122 -0.00325 -0.00204 1.84797 R17 2.27400 0.00074 -0.00020 0.00075 0.00054 2.27454 R18 2.30875 -0.00064 0.00012 -0.00132 -0.00120 2.30755 A1 2.04720 -0.00042 0.00011 -0.00080 -0.00080 2.04639 A2 1.84926 -0.00015 -0.00134 -0.00241 -0.00378 1.84548 A3 2.04227 0.00098 0.00149 0.00458 0.00609 2.04836 A4 1.83522 -0.00033 0.00022 -0.01067 -0.01043 1.82479 A5 1.86833 -0.00015 0.00003 0.00433 0.00437 1.87270 A6 1.79256 -0.00001 -0.00086 0.00328 0.00242 1.79499 A7 2.07051 -0.00058 -0.00047 -0.00103 -0.00160 2.06890 A8 2.15606 0.00143 0.00045 0.00422 0.00474 2.16080 A9 2.04071 -0.00085 -0.00037 -0.00304 -0.00336 2.03735 A10 2.10817 0.00075 0.00057 0.00343 0.00395 2.11212 A11 2.09363 -0.00036 -0.00045 -0.00116 -0.00160 2.09204 A12 2.08132 -0.00039 -0.00012 -0.00220 -0.00230 2.07903 A13 2.14355 -0.00001 -0.00035 -0.00034 -0.00071 2.14284 A14 2.06437 -0.00015 0.00009 -0.00046 -0.00038 2.06400 A15 2.07525 0.00016 0.00026 0.00085 0.00110 2.07634 A16 2.07620 -0.00013 -0.00006 -0.00107 -0.00115 2.07505 A17 2.10099 -0.00016 0.00029 -0.00159 -0.00131 2.09968 A18 2.10549 0.00029 -0.00027 0.00239 0.00210 2.10760 A19 2.11230 0.00045 0.00026 0.00277 0.00296 2.11526 A20 2.04262 -0.00056 -0.00014 -0.00298 -0.00312 2.03950 A21 2.12778 0.00012 -0.00011 0.00059 0.00048 2.12825 A22 2.05990 0.00064 -0.00057 0.00311 0.00253 2.06244 A23 2.08605 -0.00074 -0.00034 -0.00292 -0.00326 2.08279 A24 2.13683 0.00011 0.00086 0.00003 0.00089 2.13773 A25 1.95696 -0.00226 -0.00079 -0.01214 -0.01293 1.94403 A26 2.01559 0.00043 -0.00070 0.00525 0.00454 2.02013 A27 2.06138 -0.00011 0.00036 -0.00249 -0.00214 2.05924 A28 2.20544 -0.00031 0.00024 -0.00239 -0.00216 2.20328 D1 -0.12835 0.00064 0.00245 0.02990 0.03231 -0.09603 D2 -3.07314 0.00074 0.00480 0.02932 0.03409 -3.03905 D3 1.91304 -0.00013 0.00183 0.01417 0.01597 1.92901 D4 -1.03175 -0.00003 0.00418 0.01358 0.01775 -1.01400 D5 -2.38506 0.00027 0.00063 0.01905 0.01966 -2.36540 D6 0.95333 0.00037 0.00298 0.01847 0.02144 0.97477 D7 0.11224 -0.00058 -0.00076 -0.02471 -0.02549 0.08675 D8 -3.06213 -0.00044 -0.00012 -0.01216 -0.01230 -3.07443 D9 -1.93676 0.00009 0.00070 -0.01351 -0.01284 -1.94960 D10 1.17205 0.00023 0.00134 -0.00096 0.00035 1.17241 D11 2.44845 0.00030 0.00155 -0.01442 -0.01288 2.43557 D12 -0.72592 0.00044 0.00219 -0.00187 0.00031 -0.72561 D13 -2.90741 -0.00022 0.00014 -0.06685 -0.06672 -2.97413 D14 0.27400 -0.00022 0.00237 -0.07595 -0.07359 0.20041 D15 1.03694 -0.00036 -0.00145 -0.07424 -0.07567 0.96127 D16 -2.06483 -0.00036 0.00078 -0.08334 -0.08254 -2.14737 D17 -0.89075 0.00006 -0.00136 -0.06534 -0.06670 -0.95745 D18 2.29067 0.00006 0.00088 -0.07444 -0.07357 2.21710 D19 0.11110 -0.00027 -0.00144 -0.01816 -0.01963 0.09147 D20 -3.04243 -0.00025 0.00009 -0.01078 -0.01069 -3.05313 D21 3.06886 -0.00011 -0.00353 -0.01680 -0.02038 3.04848 D22 -0.08468 -0.00008 -0.00200 -0.00943 -0.01144 -0.09612 D23 2.07429 -0.00069 -0.00560 -0.00612 -0.01173 2.06257 D24 -1.09673 -0.00041 -0.00709 0.00224 -0.00487 -1.10160 D25 -0.87361 -0.00062 -0.00327 -0.00689 -0.01014 -0.88375 D26 2.23856 -0.00034 -0.00477 0.00147 -0.00328 2.23527 D27 -0.07432 -0.00009 -0.00130 0.00028 -0.00101 -0.07533 D28 3.06087 0.00008 -0.00089 0.00993 0.00906 3.06993 D29 3.07913 -0.00011 -0.00282 -0.00705 -0.00988 3.06925 D30 -0.06886 0.00006 -0.00241 0.00261 0.00019 -0.06868 D31 0.05362 0.00004 0.00295 0.00521 0.00817 0.06180 D32 -3.12179 -0.00004 0.00167 -0.00375 -0.00207 -3.12386 D33 -3.08153 -0.00013 0.00254 -0.00450 -0.00196 -3.08349 D34 0.02624 -0.00021 0.00125 -0.01346 -0.01220 0.01404 D35 -0.07508 0.00025 -0.00183 0.00763 0.00581 -0.06927 D36 3.10091 0.00012 -0.00250 -0.00547 -0.00800 3.09291 D37 3.10042 0.00034 -0.00056 0.01669 0.01617 3.11659 D38 -0.00677 0.00021 -0.00123 0.00359 0.00236 -0.00441 D39 0.05542 -0.00045 0.01004 -0.00628 0.00376 0.05918 D40 -3.11696 -0.00015 0.00844 0.00251 0.01095 -3.10600 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.124214 0.001800 NO RMS Displacement 0.026194 0.001200 NO Predicted change in Energy=-1.478880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001125 -0.045814 -0.076342 2 6 0 -0.069394 -0.026494 1.412042 3 6 0 1.094651 0.030031 2.118305 4 6 0 2.335361 0.179911 1.463912 5 6 0 2.460677 0.190550 0.066065 6 6 0 1.336603 0.124205 -0.694349 7 1 0 1.372581 0.173521 -1.774977 8 1 0 3.433657 0.291597 -0.393467 9 1 0 3.226169 0.287634 2.071517 10 1 0 1.073635 -0.037688 3.197217 11 6 0 -1.336384 -0.314422 2.203094 12 8 0 -1.338367 -1.259369 2.948586 13 8 0 -2.377852 0.486619 2.070671 14 1 0 -2.211785 1.179650 1.401023 15 1 0 -0.318247 -1.062164 -0.379046 16 7 0 -0.989421 0.874337 -0.852622 17 8 0 -1.034405 0.706862 -2.043701 18 8 0 -1.613222 1.709827 -0.217071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490179 0.000000 3 C 2.453167 1.362719 0.000000 4 C 2.805707 2.414154 1.410693 0.000000 5 C 2.474984 2.874026 2.470523 1.403493 0.000000 6 C 1.481331 2.537011 2.824613 2.378805 1.358740 7 H 2.194165 3.503769 3.905827 3.378963 2.138616 8 H 3.463624 3.953784 3.442145 2.160690 1.080772 9 H 3.889138 3.375547 2.147538 1.083664 2.148777 10 H 3.444783 2.119785 1.081239 2.154913 3.432214 11 C 2.656484 1.521161 2.456781 3.777892 4.386293 12 O 3.523797 2.343340 2.876021 4.215692 4.984369 13 O 3.248489 2.454803 3.502716 4.761996 5.245710 14 H 2.929392 2.458606 3.573323 4.656175 4.959066 15 H 1.107518 2.083876 3.070169 3.461341 3.080557 16 N 1.558996 2.605120 3.725938 4.111293 3.635206 17 O 2.347200 3.662133 4.723693 4.892479 4.115008 18 O 2.389183 2.837644 3.950731 4.556057 4.357181 6 7 8 9 10 6 C 0.000000 7 H 1.082351 0.000000 8 H 2.125132 2.484058 0.000000 9 H 3.353682 4.271338 2.473704 0.000000 10 H 3.903799 4.985649 4.309425 2.450804 0.000000 11 C 3.966413 4.837524 5.464676 4.603985 2.621651 12 O 4.726597 5.631560 6.028850 4.898720 2.715156 13 O 4.644767 5.380780 6.315350 5.607553 3.668346 14 H 4.253893 4.893563 5.989979 5.551270 3.937284 15 H 2.060441 2.516831 3.988691 4.515539 3.971969 16 N 2.449109 2.630767 4.484866 5.163914 4.635642 17 O 2.789609 2.479969 4.781139 5.938288 5.697842 18 O 3.382818 3.701666 5.245329 5.538951 4.682987 11 12 13 14 15 11 C 0.000000 12 O 1.203615 0.000000 13 O 1.320552 2.213536 0.000000 14 H 1.908375 3.017719 0.977906 0.000000 15 H 2.874573 3.486069 3.555534 3.432181 0.000000 16 N 3.297109 4.373059 3.259403 2.581919 2.103517 17 O 4.378296 5.374141 4.333753 3.670950 2.532471 18 O 3.167242 4.348915 2.704563 1.804880 3.063843 16 17 18 16 N 0.000000 17 O 1.203637 0.000000 18 O 1.221105 2.162763 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 0.623595 0.262645 -0.481852 2 6 0 -0.476039 -0.627762 -0.014291 3 6 0 -0.163937 -1.892130 0.386920 4 6 0 1.178289 -2.318834 0.466975 5 6 0 2.256094 -1.516413 0.061697 6 6 0 2.008479 -0.249037 -0.360936 7 1 0 2.805725 0.426789 -0.642258 8 1 0 3.268256 -1.889965 0.125375 9 1 0 1.379149 -3.310293 0.855549 10 1 0 -0.952362 -2.582923 0.652004 11 6 0 -1.953604 -0.309446 -0.185773 12 8 0 -2.622681 -1.057713 -0.849942 13 8 0 -2.460403 0.752594 0.413464 14 1 0 -1.769016 1.261904 0.881318 15 1 0 0.466930 0.386864 -1.571174 16 7 0 0.625453 1.732459 0.037873 17 8 0 1.412902 2.473132 -0.491342 18 8 0 -0.131583 2.017770 0.952526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415400 1.0163046 0.5969547 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 695.5562157866 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 0.623595 0.262645 -0.481852 2 C 2 1.9255 1.100 -0.476039 -0.627762 -0.014291 3 C 3 1.9255 1.100 -0.163937 -1.892130 0.386920 4 C 4 1.9255 1.100 1.178289 -2.318834 0.466975 5 C 5 1.9255 1.100 2.256094 -1.516413 0.061697 6 C 6 1.9255 1.100 2.008479 -0.249037 -0.360936 7 H 7 1.4430 1.100 2.805725 0.426789 -0.642258 8 H 8 1.4430 1.100 3.268256 -1.889965 0.125375 9 H 9 1.4430 1.100 1.379149 -3.310293 0.855549 10 H 10 1.4430 1.100 -0.952362 -2.582923 0.652004 11 C 11 1.9255 1.100 -1.953604 -0.309446 -0.185773 12 O 12 1.7500 1.100 -2.622681 -1.057713 -0.849942 13 O 13 1.7500 1.100 -2.460403 0.752594 0.413464 14 H 14 1.4430 1.100 -1.769016 1.261904 0.881318 15 H 15 1.4430 1.100 0.466930 0.386864 -1.571174 16 N 16 1.8300 1.100 0.625453 1.732459 0.037873 17 O 17 1.7500 1.100 1.412902 2.473132 -0.491342 18 O 18 1.7500 1.100 -0.131583 2.017770 0.952526 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.53D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999773 0.001718 0.002251 0.021123 Ang= 2.44 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= 7498683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1089 400. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 597 306. Error on total polarization charges = 0.00864 SCF Done: E(RB3LYP) = -625.862307562 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 0.000487507 -0.000637777 -0.000823856 2 6 0.000179651 0.000167509 0.000414585 3 6 -0.000060615 0.000222024 -0.000280588 4 6 0.000077188 -0.000248839 0.000041249 5 6 -0.000014144 -0.000034345 -0.000130037 6 6 0.000529579 0.000591018 0.000254077 7 1 -0.000101123 -0.000024585 -0.000014513 8 1 -0.000045347 -0.000158449 -0.000047359 9 1 -0.000184904 0.000099769 0.000082437 10 1 -0.000043752 -0.000013019 0.000094443 11 6 -0.000363917 -0.000058659 -0.000049797 12 8 0.000314733 -0.000166632 -0.000228166 13 8 -0.000074729 -0.000111828 0.000758820 14 1 0.000128222 0.000513957 -0.000379686 15 1 -0.000350807 0.000091596 -0.000090845 16 7 -0.000649741 -0.000053600 0.000627244 17 8 0.000092720 -0.000225394 0.000244557 18 8 0.000079479 0.000047256 -0.000472562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823856 RMS 0.000310817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773529 RMS 0.000228795 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 12 13 14 15 DE= -9.70D-05 DEPred=-1.48D-04 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.3879D+00 5.9851D-01 Trust test= 6.56D-01 RLast= 2.00D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00380 0.01122 0.01572 0.01729 Eigenvalues --- 0.01914 0.01995 0.02087 0.02286 0.02345 Eigenvalues --- 0.03406 0.03876 0.06010 0.06486 0.07112 Eigenvalues --- 0.08181 0.15795 0.15949 0.16003 0.16034 Eigenvalues --- 0.16918 0.20075 0.21310 0.21975 0.23108 Eigenvalues --- 0.24383 0.24696 0.25810 0.27009 0.29318 Eigenvalues --- 0.31986 0.32601 0.32903 0.34792 0.35545 Eigenvalues --- 0.35673 0.35904 0.35937 0.41477 0.44128 Eigenvalues --- 0.49530 0.51487 0.52860 0.56961 0.68382 Eigenvalues --- 0.98940 0.99813 1.00881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-2.43190820D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57551 0.42449 Iteration 1 RMS(Cart)= 0.06648070 RMS(Int)= 0.00316071 Iteration 2 RMS(Cart)= 0.00415752 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00001600 RMS(Int)= 0.00002005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81603 0.00038 -0.00123 -0.00097 -0.00218 2.81386 R2 2.79931 0.00038 -0.00106 0.00721 0.00616 2.80547 R3 2.09291 0.00004 -0.00140 -0.00014 -0.00154 2.09137 R4 2.94608 -0.00003 -0.00068 -0.00133 -0.00201 2.94407 R5 2.57517 -0.00030 -0.00040 -0.00001 -0.00040 2.57477 R6 2.87458 0.00003 0.00008 -0.00844 -0.00836 2.86622 R7 2.66582 -0.00021 0.00002 -0.00072 -0.00071 2.66512 R8 2.04325 0.00010 0.00025 -0.00005 0.00020 2.04345 R9 2.65222 0.00006 0.00073 0.00109 0.00180 2.65402 R10 2.04783 -0.00009 -0.00008 -0.00002 -0.00009 2.04774 R11 2.56765 -0.00004 -0.00050 -0.00007 -0.00058 2.56706 R12 2.04236 -0.00004 0.00009 -0.00022 -0.00013 2.04223 R13 2.04535 0.00000 0.00031 -0.00037 -0.00006 2.04529 R14 2.27450 -0.00001 -0.00119 0.00048 -0.00071 2.27379 R15 2.49548 0.00017 0.00182 0.00160 0.00342 2.49890 R16 1.84797 0.00065 0.00086 -0.00556 -0.00469 1.84328 R17 2.27454 -0.00021 -0.00023 0.00173 0.00150 2.27604 R18 2.30755 -0.00026 0.00051 -0.00179 -0.00128 2.30627 A1 2.04639 -0.00032 0.00034 -0.00266 -0.00228 2.04412 A2 1.84548 0.00009 0.00161 0.00486 0.00649 1.85197 A3 2.04836 0.00005 -0.00259 -0.00804 -0.01065 2.03771 A4 1.82479 0.00021 0.00443 -0.00343 0.00097 1.82576 A5 1.87270 0.00033 -0.00185 0.00601 0.00412 1.87682 A6 1.79499 -0.00037 -0.00103 0.00456 0.00355 1.79854 A7 2.06890 0.00007 0.00068 0.00483 0.00555 2.07446 A8 2.16080 0.00029 -0.00201 -0.00861 -0.01068 2.15013 A9 2.03735 -0.00038 0.00143 0.00541 0.00680 2.04415 A10 2.11212 0.00018 -0.00168 -0.00260 -0.00425 2.10787 A11 2.09204 -0.00015 0.00068 0.00472 0.00538 2.09742 A12 2.07903 -0.00002 0.00097 -0.00212 -0.00116 2.07787 A13 2.14284 -0.00001 0.00030 0.00185 0.00215 2.14499 A14 2.06400 -0.00019 0.00016 -0.00184 -0.00167 2.06233 A15 2.07634 0.00020 -0.00047 -0.00002 -0.00048 2.07586 A16 2.07505 -0.00003 0.00049 0.00063 0.00111 2.07616 A17 2.09968 0.00005 0.00056 -0.00377 -0.00321 2.09647 A18 2.10760 -0.00002 -0.00089 0.00314 0.00226 2.10986 A19 2.11526 0.00010 -0.00126 -0.00035 -0.00158 2.11367 A20 2.03950 -0.00013 0.00133 -0.00232 -0.00099 2.03851 A21 2.12825 0.00003 -0.00020 0.00271 0.00251 2.13076 A22 2.06244 -0.00059 -0.00108 0.00090 -0.00018 2.06226 A23 2.08279 0.00030 0.00138 -0.00408 -0.00270 2.08010 A24 2.13773 0.00028 -0.00038 0.00309 0.00271 2.14043 A25 1.94403 0.00003 0.00549 -0.01063 -0.00514 1.93889 A26 2.02013 -0.00067 -0.00193 0.00243 0.00051 2.02063 A27 2.05924 0.00077 0.00091 -0.00163 -0.00072 2.05852 A28 2.20328 -0.00010 0.00092 -0.00080 0.00011 2.20340 D1 -0.09603 -0.00010 -0.01372 0.01500 0.00132 -0.09472 D2 -3.03905 0.00002 -0.01447 0.00442 -0.00999 -3.04904 D3 1.92901 0.00005 -0.00678 0.01263 0.00586 1.93488 D4 -1.01400 0.00017 -0.00753 0.00205 -0.00544 -1.01945 D5 -2.36540 -0.00032 -0.00835 0.01736 0.00899 -2.35641 D6 0.97477 -0.00021 -0.00910 0.00678 -0.00232 0.97245 D7 0.08675 0.00014 0.01082 -0.01812 -0.00728 0.07947 D8 -3.07443 0.00001 0.00522 -0.01619 -0.01096 -3.08539 D9 -1.94960 0.00005 0.00545 -0.02031 -0.01484 -1.96444 D10 1.17241 -0.00008 -0.00015 -0.01838 -0.01852 1.15389 D11 2.43557 0.00025 0.00547 -0.02625 -0.02078 2.41479 D12 -0.72561 0.00013 -0.00013 -0.02432 -0.02446 -0.75007 D13 -2.97413 0.00007 0.02832 0.02111 0.04944 -2.92469 D14 0.20041 0.00012 0.03124 0.02109 0.05234 0.25275 D15 0.96127 0.00015 0.03212 0.02641 0.05853 1.01980 D16 -2.14737 0.00020 0.03504 0.02640 0.06143 -2.08595 D17 -0.95745 -0.00004 0.02831 0.02618 0.05449 -0.90295 D18 2.21710 0.00001 0.03123 0.02617 0.05739 2.27449 D19 0.09147 0.00002 0.00833 -0.00920 -0.00087 0.09060 D20 -3.05313 0.00003 0.00454 -0.01045 -0.00595 -3.05907 D21 3.04848 -0.00001 0.00865 -0.00097 0.00776 3.05624 D22 -0.09612 -0.00000 0.00486 -0.00222 0.00269 -0.09343 D23 2.06257 -0.00032 0.00498 -0.15377 -0.14881 1.91376 D24 -1.10160 -0.00052 0.00207 -0.15795 -0.15589 -1.25749 D25 -0.88375 -0.00025 0.00430 -0.16415 -0.15984 -1.04359 D26 2.23527 -0.00045 0.00139 -0.16833 -0.16693 2.06835 D27 -0.07533 0.00006 0.00043 0.00563 0.00606 -0.06927 D28 3.06993 -0.00002 -0.00385 0.00894 0.00508 3.07501 D29 3.06925 0.00004 0.00419 0.00686 0.01107 3.08031 D30 -0.06868 -0.00004 -0.00008 0.01017 0.01009 -0.05859 D31 0.06180 -0.00003 -0.00347 -0.00780 -0.01129 0.05051 D32 -3.12386 0.00002 0.00088 -0.00769 -0.00683 -3.13069 D33 -3.08349 0.00005 0.00083 -0.01113 -0.01030 -3.09379 D34 0.01404 0.00010 0.00518 -0.01102 -0.00585 0.00819 D35 -0.06927 -0.00009 -0.00246 0.01433 0.01185 -0.05742 D36 3.09291 0.00005 0.00340 0.01236 0.01577 3.10868 D37 3.11659 -0.00013 -0.00686 0.01440 0.00751 3.12409 D38 -0.00441 0.00000 -0.00100 0.01243 0.01142 0.00701 D39 0.05918 0.00006 -0.00160 0.06718 0.06558 0.12476 D40 -3.10600 -0.00017 -0.00465 0.06278 0.05813 -3.04788 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.284256 0.001800 NO RMS Displacement 0.066352 0.001200 NO Predicted change in Energy=-1.374020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003910 -0.071351 -0.087101 2 6 0 -0.073887 -0.041335 1.399590 3 6 0 1.081607 0.039313 2.117053 4 6 0 2.323430 0.203048 1.468926 5 6 0 2.459186 0.210826 0.071078 6 6 0 1.343984 0.114040 -0.698527 7 1 0 1.387040 0.145079 -1.779544 8 1 0 3.434791 0.329631 -0.378367 9 1 0 3.208298 0.325328 2.082343 10 1 0 1.055827 -0.014376 3.196758 11 6 0 -1.347631 -0.330904 2.170445 12 8 0 -1.410969 -1.355474 2.798165 13 8 0 -2.325986 0.558629 2.156571 14 1 0 -2.134273 1.281498 1.530349 15 1 0 -0.302556 -1.090686 -0.390132 16 7 0 -0.994958 0.840672 -0.860168 17 8 0 -1.081827 0.636668 -2.044011 18 8 0 -1.580602 1.708188 -0.232571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489028 0.000000 3 C 2.456008 1.362507 0.000000 4 C 2.806544 2.410739 1.410320 0.000000 5 C 2.476494 2.871409 2.472479 1.404446 0.000000 6 C 1.484590 2.537044 2.828766 2.380145 1.358431 7 H 2.196418 3.503705 3.909980 3.381234 2.139771 8 H 3.466492 3.950895 3.442220 2.159546 1.080704 9 H 3.889980 3.372437 2.146118 1.083616 2.149294 10 H 3.448697 2.122921 1.081346 2.153948 3.433658 11 C 2.643964 1.516737 2.457867 3.775437 4.380943 12 O 3.460580 2.338966 2.936373 4.259297 4.986823 13 O 3.295354 2.450495 3.447164 4.713424 5.231454 14 H 3.003028 2.451975 3.497018 4.586714 4.937173 15 H 1.106703 2.087230 3.078763 3.467801 3.087696 16 N 1.557933 2.594766 3.717276 4.104015 3.632497 17 O 2.347256 3.651578 4.727762 4.911673 4.146530 18 O 2.387174 2.827538 3.923421 4.516858 4.319049 6 7 8 9 10 6 C 0.000000 7 H 1.082318 0.000000 8 H 2.126137 2.488100 0.000000 9 H 3.354631 4.273597 2.471115 0.000000 10 H 3.908039 4.989860 4.308054 2.447539 0.000000 11 C 3.959011 4.827773 5.459332 4.603791 2.632512 12 O 4.687867 5.570990 6.034180 4.967406 2.835932 13 O 4.670966 5.426839 6.298008 5.539697 3.584269 14 H 4.292915 4.964523 5.963533 5.455459 3.825304 15 H 2.063387 2.512432 3.998150 4.521539 3.983645 16 N 2.454540 2.646321 4.485083 5.156676 4.625524 17 O 2.822769 2.531186 4.823741 5.960612 5.697287 18 O 3.363276 3.693688 5.203446 5.495880 4.655994 11 12 13 14 15 11 C 0.000000 12 O 1.203240 0.000000 13 O 1.322362 2.216459 0.000000 14 H 1.904829 3.013992 0.975422 0.000000 15 H 2.868101 3.385842 3.646945 3.559592 0.000000 16 N 3.268269 4.287134 3.309365 2.684574 2.104875 17 O 4.332261 5.246297 4.381656 3.781468 2.515220 18 O 3.160168 4.312790 2.754102 1.896445 3.080897 16 17 18 16 N 0.000000 17 O 1.204429 0.000000 18 O 1.220427 2.162926 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 0.610892 0.293923 -0.493319 2 6 0 -0.438251 -0.653303 -0.025062 3 6 0 -0.064727 -1.897317 0.386442 4 6 0 1.298126 -2.249340 0.474263 5 6 0 2.335093 -1.390615 0.074560 6 6 0 2.023773 -0.143115 -0.363800 7 1 0 2.783837 0.570041 -0.655559 8 1 0 3.364433 -1.710534 0.152231 9 1 0 1.549373 -3.227917 0.866035 10 1 0 -0.814327 -2.627799 0.658113 11 6 0 -1.923479 -0.399317 -0.198490 12 8 0 -2.527366 -1.078309 -0.987209 13 8 0 -2.509529 0.528036 0.539889 14 1 0 -1.853255 1.032126 1.056265 15 1 0 0.453984 0.412047 -1.582455 16 7 0 0.521673 1.756609 0.035589 17 8 0 1.224379 2.559391 -0.523335 18 8 0 -0.210523 1.977166 0.986739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1372684 1.0113708 0.6058791 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 695.4765784991 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 0.610892 0.293923 -0.493319 2 C 2 1.9255 1.100 -0.438251 -0.653303 -0.025062 3 C 3 1.9255 1.100 -0.064727 -1.897317 0.386442 4 C 4 1.9255 1.100 1.298126 -2.249340 0.474263 5 C 5 1.9255 1.100 2.335093 -1.390615 0.074560 6 C 6 1.9255 1.100 2.023773 -0.143115 -0.363800 7 H 7 1.4430 1.100 2.783837 0.570041 -0.655559 8 H 8 1.4430 1.100 3.364433 -1.710534 0.152231 9 H 9 1.4430 1.100 1.549373 -3.227917 0.866035 10 H 10 1.4430 1.100 -0.814327 -2.627799 0.658113 11 C 11 1.9255 1.100 -1.923479 -0.399317 -0.198490 12 O 12 1.7500 1.100 -2.527366 -1.078309 -0.987209 13 O 13 1.7500 1.100 -2.509529 0.528036 0.539889 14 H 14 1.4430 1.100 -1.853255 1.032126 1.056265 15 H 15 1.4430 1.100 0.453984 0.412047 -1.582455 16 N 16 1.8300 1.100 0.521673 1.756609 0.035589 17 O 17 1.7500 1.100 1.224379 2.559391 -0.523335 18 O 18 1.7500 1.100 -0.210523 1.977166 0.986739 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.53D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999592 -0.006918 -0.000040 -0.027717 Ang= -3.27 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= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1184 7. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1099 358. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -625.862392746 A.U. after 14 cycles NFock= 14 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 0.002211384 -0.000898230 -0.000959997 2 6 0.000416370 0.000856942 0.000129059 3 6 0.000264758 0.000168045 -0.000469633 4 6 0.000103892 -0.000263402 0.000142215 5 6 -0.000388863 -0.000027715 0.000012619 6 6 -0.001064905 0.000434828 0.000795335 7 1 -0.000155885 0.000267071 -0.000110905 8 1 -0.000070186 -0.000416045 -0.000310937 9 1 0.000004354 0.000228229 0.000011203 10 1 -0.000077187 0.000028559 0.000055728 11 6 -0.001945365 -0.001129301 0.000290270 12 8 0.000287481 0.000495872 -0.000200694 13 8 0.000657814 -0.001021748 0.000329448 14 1 -0.000128457 0.001444649 -0.000763898 15 1 -0.000553374 0.000042407 0.000148674 16 7 -0.000717522 0.001208475 0.000202196 17 8 0.000668320 -0.000674399 -0.000167545 18 8 0.000487372 -0.000744236 0.000866862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211384 RMS 0.000682026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716914 RMS 0.000492197 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -8.52D-05 DEPred=-1.37D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.3879D+00 1.0823D+00 Trust test= 6.20D-01 RLast= 3.61D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00341 0.01092 0.01580 0.01724 Eigenvalues --- 0.01898 0.02012 0.02094 0.02295 0.02372 Eigenvalues --- 0.03334 0.04269 0.06015 0.06499 0.07071 Eigenvalues --- 0.08158 0.15834 0.15951 0.16026 0.16059 Eigenvalues --- 0.17606 0.20053 0.21485 0.21982 0.23349 Eigenvalues --- 0.24469 0.24703 0.25760 0.26976 0.29723 Eigenvalues --- 0.32386 0.32901 0.33204 0.35540 0.35655 Eigenvalues --- 0.35904 0.35937 0.37303 0.41447 0.44128 Eigenvalues --- 0.49582 0.51940 0.53303 0.57243 0.71605 Eigenvalues --- 0.98754 1.00007 1.00889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-6.46685520D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02432 0.14609 -0.17042 Iteration 1 RMS(Cart)= 0.00650142 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81386 -0.00064 0.00044 -0.00101 -0.00058 2.81328 R2 2.80547 -0.00172 0.00058 -0.00354 -0.00297 2.80250 R3 2.09137 0.00008 0.00052 -0.00047 0.00005 2.09142 R4 2.94407 -0.00087 0.00023 -0.00167 -0.00144 2.94262 R5 2.57477 0.00003 0.00015 -0.00021 -0.00006 2.57470 R6 2.86622 0.00082 -0.00024 0.00111 0.00087 2.86709 R7 2.66512 0.00012 -0.00003 0.00019 0.00017 2.66528 R8 2.04345 0.00006 -0.00010 0.00024 0.00015 2.04359 R9 2.65402 0.00020 -0.00025 0.00062 0.00037 2.65439 R10 2.04774 0.00004 0.00003 0.00005 0.00008 2.04782 R11 2.56706 -0.00047 0.00019 -0.00091 -0.00072 2.56634 R12 2.04223 0.00002 -0.00004 0.00008 0.00004 2.04227 R13 2.04529 0.00011 -0.00013 0.00033 0.00021 2.04549 R14 2.27379 -0.00053 0.00046 -0.00063 -0.00017 2.27363 R15 2.49890 -0.00012 -0.00065 0.00003 -0.00062 2.49828 R16 1.84328 0.00152 -0.00046 0.00225 0.00179 1.84507 R17 2.27604 0.00024 0.00013 0.00009 0.00022 2.27627 R18 2.30627 -0.00033 -0.00024 -0.00024 -0.00047 2.30580 A1 2.04412 0.00068 -0.00019 0.00132 0.00110 2.04522 A2 1.85197 0.00009 -0.00049 0.00157 0.00107 1.85304 A3 2.03771 -0.00117 0.00078 -0.00429 -0.00351 2.03420 A4 1.82576 0.00012 -0.00175 0.00566 0.00391 1.82967 A5 1.87682 0.00021 0.00084 -0.00343 -0.00258 1.87424 A6 1.79854 0.00014 0.00050 0.00064 0.00114 1.79968 A7 2.07446 -0.00028 -0.00014 -0.00012 -0.00028 2.07418 A8 2.15013 -0.00108 0.00055 -0.00389 -0.00333 2.14680 A9 2.04415 0.00136 -0.00041 0.00331 0.00291 2.04706 A10 2.10787 -0.00017 0.00057 -0.00088 -0.00032 2.10755 A11 2.09742 0.00002 -0.00014 0.00034 0.00020 2.09762 A12 2.07787 0.00015 -0.00042 0.00055 0.00013 2.07800 A13 2.14499 -0.00023 -0.00007 -0.00026 -0.00033 2.14465 A14 2.06233 0.00013 -0.00010 0.00032 0.00021 2.06254 A15 2.07586 0.00010 0.00018 -0.00005 0.00012 2.07599 A16 2.07616 0.00001 -0.00017 0.00027 0.00009 2.07626 A17 2.09647 0.00032 -0.00030 0.00139 0.00110 2.09757 A18 2.10986 -0.00033 0.00041 -0.00163 -0.00122 2.10864 A19 2.11367 -0.00003 0.00047 -0.00068 -0.00023 2.11344 A20 2.03851 -0.00012 -0.00056 0.00012 -0.00043 2.03808 A21 2.13076 0.00015 0.00014 0.00052 0.00066 2.13142 A22 2.06226 -0.00004 0.00043 -0.00147 -0.00104 2.06122 A23 2.08010 -0.00042 -0.00062 -0.00029 -0.00091 2.07919 A24 2.14043 0.00046 0.00022 0.00167 0.00189 2.14232 A25 1.93889 0.00103 -0.00233 0.00492 0.00259 1.94148 A26 2.02063 -0.00055 0.00079 -0.00260 -0.00182 2.01882 A27 2.05852 -0.00106 -0.00038 -0.00014 -0.00052 2.05800 A28 2.20340 0.00161 -0.00036 0.00281 0.00244 2.20584 D1 -0.09472 -0.00026 0.00554 -0.00337 0.00217 -0.09255 D2 -3.04904 -0.00041 0.00557 0.00071 0.00627 -3.04277 D3 1.93488 0.00034 0.00286 0.00565 0.00851 1.94338 D4 -1.01945 0.00020 0.00289 0.00973 0.01261 -1.00684 D5 -2.35641 -0.00006 0.00357 0.00518 0.00876 -2.34765 D6 0.97245 -0.00020 0.00360 0.00927 0.01286 0.98531 D7 0.07947 0.00047 -0.00452 0.00729 0.00278 0.08225 D8 -3.08539 0.00045 -0.00236 0.00536 0.00301 -3.08238 D9 -1.96444 -0.00010 -0.00255 0.00059 -0.00197 -1.96641 D10 1.15389 -0.00013 -0.00039 -0.00134 -0.00174 1.15215 D11 2.41479 -0.00039 -0.00270 -0.00121 -0.00390 2.41088 D12 -0.75007 -0.00042 -0.00054 -0.00314 -0.00368 -0.75375 D13 -2.92469 0.00011 -0.01017 -0.00042 -0.01059 -2.93528 D14 0.25275 -0.00003 -0.01127 -0.00230 -0.01357 0.23918 D15 1.01980 -0.00000 -0.01147 0.00508 -0.00639 1.01341 D16 -2.08595 -0.00015 -0.01257 0.00320 -0.00937 -2.09532 D17 -0.90295 -0.00027 -0.01004 -0.00023 -0.01027 -0.91322 D18 2.27449 -0.00042 -0.01114 -0.00211 -0.01325 2.26124 D19 0.09060 -0.00005 -0.00337 -0.00099 -0.00437 0.08623 D20 -3.05907 0.00001 -0.00197 0.00056 -0.00141 -3.06048 D21 3.05624 -0.00016 -0.00328 -0.00558 -0.00888 3.04736 D22 -0.09343 -0.00011 -0.00188 -0.00403 -0.00593 -0.09936 D23 1.91376 0.00009 -0.00562 -0.00190 -0.00752 1.90624 D24 -1.25749 -0.00006 -0.00462 -0.00483 -0.00945 -1.26694 D25 -1.04359 0.00011 -0.00562 0.00244 -0.00317 -1.04676 D26 2.06835 -0.00004 -0.00462 -0.00049 -0.00510 2.06324 D27 -0.06927 0.00013 -0.00002 0.00179 0.00176 -0.06751 D28 3.07501 -0.00003 0.00167 -0.00160 0.00006 3.07507 D29 3.08031 0.00008 -0.00141 0.00025 -0.00117 3.07915 D30 -0.05859 -0.00008 0.00028 -0.00314 -0.00286 -0.06145 D31 0.05051 0.00007 0.00112 0.00218 0.00330 0.05381 D32 -3.13069 -0.00002 -0.00052 0.00307 0.00256 -3.12813 D33 -3.09379 0.00023 -0.00058 0.00560 0.00501 -3.08878 D34 0.00819 0.00014 -0.00222 0.00649 0.00427 0.01246 D35 -0.05742 -0.00036 0.00128 -0.00665 -0.00536 -0.06278 D36 3.10868 -0.00033 -0.00098 -0.00461 -0.00559 3.10309 D37 3.12409 -0.00028 0.00294 -0.00762 -0.00468 3.11942 D38 0.00701 -0.00025 0.00068 -0.00558 -0.00490 0.00211 D39 0.12476 -0.00000 0.00224 -0.00235 -0.00011 0.12465 D40 -3.04788 -0.00017 0.00328 -0.00547 -0.00219 -3.05007 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.022405 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-3.206295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004398 -0.073387 -0.086311 2 6 0 -0.074001 -0.039014 1.399949 3 6 0 1.081207 0.046582 2.117236 4 6 0 2.323114 0.206021 1.468011 5 6 0 2.458196 0.206279 0.069877 6 6 0 1.342603 0.110155 -0.698571 7 1 0 1.384100 0.140664 -1.779773 8 1 0 3.433482 0.319544 -0.381733 9 1 0 3.208123 0.332518 2.080443 10 1 0 1.055540 -0.002520 3.197240 11 6 0 -1.348896 -0.335172 2.167298 12 8 0 -1.409509 -1.362544 2.790521 13 8 0 -2.327925 0.553166 2.155952 14 1 0 -2.137651 1.281286 1.533911 15 1 0 -0.307977 -1.091355 -0.387997 16 7 0 -0.989809 0.844263 -0.857186 17 8 0 -1.070481 0.646448 -2.042638 18 8 0 -1.579131 1.705857 -0.225373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488724 0.000000 3 C 2.455510 1.362473 0.000000 4 C 2.805429 2.410568 1.410407 0.000000 5 C 2.474618 2.870763 2.472505 1.404644 0.000000 6 C 1.483018 2.536297 2.828628 2.380056 1.358050 7 H 2.194814 3.502709 3.909895 3.381437 2.139905 8 H 3.464143 3.950366 3.442754 2.160407 1.080724 9 H 3.888886 3.372454 2.146366 1.083658 2.149582 10 H 3.448424 2.123075 1.081424 2.154174 3.433866 11 C 2.641721 1.517198 2.460415 3.776976 4.380216 12 O 3.455028 2.338590 2.939832 4.259332 4.982193 13 O 3.295458 2.449978 3.446782 4.714440 5.232494 14 H 3.008095 2.453526 3.496542 4.589005 4.941745 15 H 1.106729 2.087801 3.082357 3.471396 3.089533 16 N 1.557169 2.591050 3.711143 4.097482 3.627011 17 O 2.345365 3.648867 4.721668 4.902562 4.136185 18 O 2.385920 2.819870 3.913874 4.510497 4.316934 6 7 8 9 10 6 C 0.000000 7 H 1.082428 0.000000 8 H 2.125089 2.487264 0.000000 9 H 3.354479 4.273773 2.472503 0.000000 10 H 3.907997 4.989900 4.308988 2.448080 0.000000 11 C 3.956727 4.824423 5.458695 4.606492 2.636807 12 O 4.681530 5.563404 6.028863 4.969907 2.844566 13 O 4.670903 5.425792 6.299860 5.540958 3.583421 14 H 4.297405 4.968324 5.969268 5.456753 3.822472 15 H 2.065066 2.513570 3.998649 4.525878 3.987312 16 N 2.450351 2.642284 4.479609 5.149192 4.619400 17 O 2.813734 2.519897 4.811564 5.950193 5.691875 18 O 3.362546 3.694148 5.203135 5.488229 4.644817 11 12 13 14 15 11 C 0.000000 12 O 1.203151 0.000000 13 O 1.322034 2.217230 0.000000 14 H 1.906896 3.016471 0.976370 0.000000 15 H 2.860919 3.374891 3.640922 3.559615 0.000000 16 N 3.266116 4.283912 3.309726 2.688098 2.105148 17 O 4.331819 5.245037 4.383836 3.785970 2.517778 18 O 3.153361 4.305749 2.749563 1.894013 3.076796 16 17 18 16 N 0.000000 17 O 1.204548 0.000000 18 O 1.220177 2.164145 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 0.608556 0.293974 -0.495781 2 6 0 -0.437743 -0.652873 -0.021399 3 6 0 -0.060698 -1.893904 0.395748 4 6 0 1.303177 -2.243623 0.478149 5 6 0 2.336673 -1.384796 0.069091 6 6 0 2.021396 -0.138765 -0.369439 7 1 0 2.778620 0.576616 -0.663535 8 1 0 3.367211 -1.702461 0.140112 9 1 0 1.558142 -3.219439 0.874495 10 1 0 -0.808033 -2.624537 0.673493 11 6 0 -1.923046 -0.400849 -0.200984 12 8 0 -2.521757 -1.081565 -0.992023 13 8 0 -2.512543 0.524556 0.536506 14 1 0 -1.859895 1.030221 1.057707 15 1 0 0.445229 0.413991 -1.583793 16 7 0 0.519625 1.754087 0.038013 17 8 0 1.226556 2.556358 -0.516555 18 8 0 -0.218323 1.972153 0.984962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1402680 1.0110884 0.6068994 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 695.7765959917 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 0.608556 0.293974 -0.495781 2 C 2 1.9255 1.100 -0.437743 -0.652873 -0.021399 3 C 3 1.9255 1.100 -0.060698 -1.893904 0.395748 4 C 4 1.9255 1.100 1.303177 -2.243623 0.478149 5 C 5 1.9255 1.100 2.336673 -1.384796 0.069091 6 C 6 1.9255 1.100 2.021396 -0.138765 -0.369439 7 H 7 1.4430 1.100 2.778620 0.576616 -0.663535 8 H 8 1.4430 1.100 3.367211 -1.702461 0.140112 9 H 9 1.4430 1.100 1.558142 -3.219439 0.874495 10 H 10 1.4430 1.100 -0.808033 -2.624537 0.673493 11 C 11 1.9255 1.100 -1.923046 -0.400849 -0.200984 12 O 12 1.7500 1.100 -2.521757 -1.081565 -0.992023 13 O 13 1.7500 1.100 -2.512543 0.524556 0.536506 14 H 14 1.4430 1.100 -1.859895 1.030221 1.057707 15 H 15 1.4430 1.100 0.445229 0.413991 -1.583793 16 N 16 1.8300 1.100 0.519625 1.754087 0.038013 17 O 17 1.7500 1.100 1.226556 2.556358 -0.516555 18 O 18 1.7500 1.100 -0.218323 1.972153 0.984962 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.53D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000015 0.000264 -0.000818 Ang= 0.10 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 3.22D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1109 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1357 230. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -625.862432935 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603721 -0.000554787 -0.000627738 2 6 0.000491111 0.000287587 0.000140949 3 6 0.000133263 0.000074092 -0.000247474 4 6 0.000038241 -0.000102916 0.000038856 5 6 0.000004409 -0.000033613 0.000020914 6 6 -0.000514397 -0.000004050 0.000470043 7 1 -0.000043435 0.000254831 -0.000016357 8 1 -0.000024529 -0.000246936 -0.000133768 9 1 -0.000003930 0.000117329 -0.000011364 10 1 -0.000055187 0.000057310 0.000024393 11 6 -0.001104626 -0.000392633 0.000308245 12 8 -0.000036927 0.000421261 -0.000236075 13 8 0.000257228 -0.000572006 0.000205322 14 1 -0.000027625 0.000486684 -0.000242968 15 1 -0.000398210 0.000196834 0.000064128 16 7 -0.000869757 0.000369157 0.000106815 17 8 0.000218667 -0.000066595 -0.000079341 18 8 0.000331985 -0.000291549 0.000215420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603721 RMS 0.000389967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803203 RMS 0.000232353 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -4.02D-05 DEPred=-3.21D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.3879D+00 1.2997D-01 Trust test= 1.25D+00 RLast= 4.33D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00349 0.01054 0.01470 0.01745 Eigenvalues --- 0.01894 0.01935 0.02094 0.02249 0.02352 Eigenvalues --- 0.03453 0.04244 0.05957 0.06462 0.07120 Eigenvalues --- 0.08246 0.15837 0.15878 0.16003 0.16025 Eigenvalues --- 0.17958 0.19902 0.21471 0.22001 0.23064 Eigenvalues --- 0.24008 0.24769 0.26016 0.27546 0.30502 Eigenvalues --- 0.31245 0.32684 0.33081 0.35410 0.35565 Eigenvalues --- 0.35842 0.35906 0.35942 0.41445 0.44128 Eigenvalues --- 0.49626 0.51711 0.53121 0.57191 0.69372 Eigenvalues --- 0.98599 0.99656 1.01175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-4.25864451D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39321 -1.22292 -0.17214 0.00185 Iteration 1 RMS(Cart)= 0.01545430 RMS(Int)= 0.00013549 Iteration 2 RMS(Cart)= 0.00021097 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81328 -0.00005 -0.00118 0.00132 0.00015 2.81343 R2 2.80250 -0.00071 -0.00310 -0.00018 -0.00327 2.79923 R3 2.09142 -0.00008 -0.00020 -0.00048 -0.00068 2.09074 R4 2.94262 0.00007 -0.00236 0.00330 0.00094 2.94357 R5 2.57470 0.00002 -0.00016 0.00009 -0.00007 2.57463 R6 2.86709 0.00080 -0.00021 0.00315 0.00294 2.87003 R7 2.66528 0.00008 0.00011 0.00027 0.00037 2.66566 R8 2.04359 0.00002 0.00024 -0.00007 0.00017 2.04376 R9 2.65439 0.00006 0.00083 -0.00019 0.00063 2.65502 R10 2.04782 0.00001 0.00010 -0.00001 0.00009 2.04790 R11 2.56634 -0.00010 -0.00110 0.00043 -0.00068 2.56567 R12 2.04227 0.00001 0.00003 0.00000 0.00004 2.04231 R13 2.04549 0.00002 0.00028 -0.00018 0.00010 2.04559 R14 2.27363 -0.00047 -0.00036 -0.00029 -0.00065 2.27297 R15 2.49828 -0.00025 -0.00027 -0.00095 -0.00123 2.49706 R16 1.84507 0.00050 0.00170 -0.00066 0.00104 1.84611 R17 2.27627 0.00008 0.00057 -0.00008 0.00048 2.27675 R18 2.30580 -0.00027 -0.00087 -0.00017 -0.00104 2.30476 A1 2.04522 0.00020 0.00115 -0.00002 0.00109 2.04631 A2 1.85304 0.00010 0.00261 -0.00075 0.00183 1.85487 A3 2.03420 -0.00070 -0.00671 -0.00154 -0.00826 2.02594 A4 1.82967 0.00010 0.00563 0.00104 0.00665 1.83631 A5 1.87424 0.00040 -0.00289 0.00372 0.00079 1.87504 A6 1.79968 -0.00007 0.00219 -0.00281 -0.00061 1.79907 A7 2.07418 -0.00013 0.00056 -0.00047 0.00008 2.07426 A8 2.14680 -0.00054 -0.00646 0.00051 -0.00596 2.14084 A9 2.04706 0.00067 0.00522 0.00080 0.00601 2.05307 A10 2.10755 -0.00003 -0.00117 0.00049 -0.00070 2.10685 A11 2.09762 -0.00003 0.00120 -0.00052 0.00069 2.09831 A12 2.07800 0.00006 -0.00001 0.00002 0.00002 2.07802 A13 2.14465 -0.00007 -0.00010 0.00019 0.00008 2.14473 A14 2.06254 0.00005 0.00002 0.00013 0.00015 2.06269 A15 2.07599 0.00002 0.00009 -0.00032 -0.00023 2.07576 A16 2.07626 -0.00004 0.00032 -0.00052 -0.00021 2.07605 A17 2.09757 0.00016 0.00098 0.00022 0.00120 2.09877 A18 2.10864 -0.00012 -0.00131 0.00019 -0.00112 2.10752 A19 2.11344 0.00007 -0.00060 0.00057 -0.00003 2.11341 A20 2.03808 -0.00005 -0.00076 0.00024 -0.00052 2.03755 A21 2.13142 -0.00002 0.00135 -0.00069 0.00065 2.13208 A22 2.06122 0.00002 -0.00148 0.00058 -0.00091 2.06031 A23 2.07919 0.00007 -0.00172 0.00207 0.00035 2.07954 A24 2.14232 -0.00009 0.00309 -0.00255 0.00053 2.14286 A25 1.94148 0.00032 0.00275 -0.00192 0.00083 1.94231 A26 2.01882 -0.00000 -0.00245 0.00246 0.00001 2.01882 A27 2.05800 -0.00048 -0.00085 -0.00068 -0.00153 2.05646 A28 2.20584 0.00048 0.00342 -0.00192 0.00151 2.20734 D1 -0.09255 -0.00006 0.00318 0.00522 0.00841 -0.08414 D2 -3.04277 -0.00016 0.00697 -0.00013 0.00685 -3.03592 D3 1.94338 0.00025 0.01282 0.00598 0.01881 1.96219 D4 -1.00684 0.00015 0.01661 0.00063 0.01725 -0.98959 D5 -2.34765 -0.00015 0.01370 0.00114 0.01482 -2.33283 D6 0.98531 -0.00025 0.01748 -0.00421 0.01326 0.99858 D7 0.08225 0.00021 0.00268 -0.00197 0.00072 0.08296 D8 -3.08238 0.00025 0.00234 0.00369 0.00604 -3.07634 D9 -1.96641 -0.00009 -0.00525 -0.00175 -0.00700 -1.97341 D10 1.15215 -0.00005 -0.00558 0.00391 -0.00167 1.15048 D11 2.41088 -0.00022 -0.00896 -0.00049 -0.00946 2.40142 D12 -0.75375 -0.00018 -0.00929 0.00516 -0.00414 -0.75788 D13 -2.93528 0.00003 -0.00622 0.00103 -0.00517 -2.94045 D14 0.23918 0.00011 -0.00986 0.00530 -0.00455 0.23463 D15 1.01341 -0.00002 0.00120 -0.00121 -0.00003 1.01337 D16 -2.09532 0.00006 -0.00244 0.00305 0.00059 -2.09473 D17 -0.91322 -0.00025 -0.00491 -0.00254 -0.00744 -0.92067 D18 2.26124 -0.00017 -0.00855 0.00172 -0.00683 2.25441 D19 0.08623 -0.00007 -0.00620 -0.00411 -0.01031 0.07592 D20 -3.06048 -0.00005 -0.00296 -0.00599 -0.00895 -3.06943 D21 3.04736 -0.00010 -0.01102 0.00091 -0.01010 3.03725 D22 -0.09936 -0.00009 -0.00778 -0.00097 -0.00874 -0.10810 D23 1.90624 -0.00001 -0.03580 0.00057 -0.03524 1.87100 D24 -1.26694 -0.00000 -0.03971 0.00369 -0.03603 -1.30297 D25 -1.04676 -0.00002 -0.03162 -0.00457 -0.03619 -1.08295 D26 2.06324 -0.00002 -0.03553 -0.00145 -0.03698 2.02626 D27 -0.06751 0.00006 0.00348 -0.00037 0.00312 -0.06440 D28 3.07507 -0.00002 0.00093 -0.00104 -0.00011 3.07496 D29 3.07915 0.00004 0.00028 0.00149 0.00177 3.08091 D30 -0.06145 -0.00003 -0.00227 0.00081 -0.00146 -0.06291 D31 0.05381 0.00008 0.00266 0.00366 0.00632 0.06013 D32 -3.12813 -0.00001 0.00241 0.00041 0.00281 -3.12532 D33 -3.08878 0.00016 0.00523 0.00434 0.00957 -3.07921 D34 0.01246 0.00007 0.00498 0.00109 0.00606 0.01852 D35 -0.06278 -0.00021 -0.00546 -0.00230 -0.00778 -0.07056 D36 3.10309 -0.00025 -0.00509 -0.00828 -0.01338 3.08971 D37 3.11942 -0.00013 -0.00527 0.00097 -0.00430 3.11511 D38 0.00211 -0.00017 -0.00489 -0.00501 -0.00991 -0.00780 D39 0.12465 -0.00003 0.01100 -0.00247 0.00854 0.13319 D40 -3.05007 -0.00003 0.00682 0.00087 0.00769 -3.04239 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.070940 0.001800 NO RMS Displacement 0.015475 0.001200 NO Predicted change in Energy=-2.138755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007069 -0.080966 -0.088106 2 6 0 -0.074077 -0.040078 1.397924 3 6 0 1.079041 0.059435 2.116705 4 6 0 2.321660 0.214532 1.467359 5 6 0 2.458798 0.199830 0.069168 6 6 0 1.344066 0.100370 -0.699474 7 1 0 1.385075 0.131677 -1.780725 8 1 0 3.434285 0.307618 -0.383393 9 1 0 3.205256 0.352729 2.079382 10 1 0 1.051800 0.023730 3.197285 11 6 0 -1.353636 -0.343866 2.157570 12 8 0 -1.423874 -1.386599 2.752981 13 8 0 -2.323137 0.553889 2.170325 14 1 0 -2.129480 1.293655 1.562367 15 1 0 -0.314193 -1.096193 -0.388377 16 7 0 -0.985447 0.843703 -0.853763 17 8 0 -1.068006 0.651773 -2.040311 18 8 0 -1.569816 1.703553 -0.216061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488805 0.000000 3 C 2.455611 1.362435 0.000000 4 C 2.804304 2.410229 1.410605 0.000000 5 C 2.472763 2.870296 2.473024 1.404978 0.000000 6 C 1.481289 2.535732 2.828918 2.379893 1.357693 7 H 2.192961 3.501776 3.910094 3.381436 2.140007 8 H 3.461792 3.950011 3.443727 2.161454 1.080743 9 H 3.887736 3.372345 2.146673 1.083703 2.149776 10 H 3.449089 2.123528 1.081513 2.154436 3.434497 11 C 2.638881 1.518756 2.466219 3.781005 4.380831 12 O 3.438611 2.339070 2.959804 4.271471 4.979432 13 O 3.306571 2.451056 3.438339 4.709932 5.235181 14 H 3.029602 2.455722 3.482125 4.581068 4.947564 15 H 1.106371 2.088996 3.090633 3.479867 3.094915 16 N 1.557669 2.584909 3.701467 4.089061 3.623423 17 O 2.346018 3.645273 4.716085 4.897425 4.134308 18 O 2.384837 2.807567 3.893759 4.493848 4.309555 6 7 8 9 10 6 C 0.000000 7 H 1.082481 0.000000 8 H 2.124117 2.486515 0.000000 9 H 3.354065 4.273447 2.473812 0.000000 10 H 3.908456 4.990322 4.310230 2.448535 0.000000 11 C 3.954446 4.820461 5.459405 4.612467 2.646178 12 O 4.668192 5.545254 6.025688 4.990775 2.883642 13 O 4.678655 5.435062 6.303177 5.532800 3.567340 14 H 4.313396 4.987841 5.976097 5.441697 3.795551 15 H 2.068422 2.516706 4.002724 4.536048 3.997141 16 N 2.450099 2.643032 4.476904 5.138715 4.608006 17 O 2.814247 2.521010 4.809828 5.943237 5.685106 18 O 3.360743 3.694637 5.197851 5.467641 4.620130 11 12 13 14 15 11 C 0.000000 12 O 1.202805 0.000000 13 O 1.321385 2.216677 0.000000 14 H 1.907269 3.016489 0.976919 0.000000 15 H 2.851014 3.344227 3.647682 3.579392 0.000000 16 N 3.257914 4.263222 3.319415 2.710895 2.104843 17 O 4.323781 5.220847 4.394814 3.810253 2.520418 18 O 3.142098 4.287837 2.753917 1.908939 3.073249 16 17 18 16 N 0.000000 17 O 1.204803 0.000000 18 O 1.219628 2.164703 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 0.603316 0.302349 -0.501528 2 6 0 -0.425642 -0.659845 -0.019896 3 6 0 -0.025924 -1.889666 0.409051 4 6 0 1.344301 -2.216183 0.484402 5 6 0 2.360764 -1.344081 0.059899 6 6 0 2.022287 -0.105119 -0.380255 7 1 0 2.765531 0.624727 -0.674668 8 1 0 3.397116 -1.644038 0.123180 9 1 0 1.618547 -3.182824 0.890368 10 1 0 -0.759061 -2.629427 0.700484 11 6 0 -1.915066 -0.428628 -0.206372 12 8 0 -2.493804 -1.098506 -1.020661 13 8 0 -2.527321 0.465176 0.550145 14 1 0 -1.888139 0.973729 1.086047 15 1 0 0.428463 0.425789 -1.586998 16 7 0 0.487625 1.757568 0.041875 17 8 0 1.178788 2.576680 -0.508487 18 8 0 -0.252670 1.953663 0.991086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1426846 1.0090261 0.6093905 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 695.9690066132 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 0.603316 0.302349 -0.501528 2 C 2 1.9255 1.100 -0.425642 -0.659845 -0.019896 3 C 3 1.9255 1.100 -0.025924 -1.889666 0.409051 4 C 4 1.9255 1.100 1.344301 -2.216183 0.484402 5 C 5 1.9255 1.100 2.360764 -1.344081 0.059899 6 C 6 1.9255 1.100 2.022287 -0.105119 -0.380255 7 H 7 1.4430 1.100 2.765531 0.624727 -0.674668 8 H 8 1.4430 1.100 3.397116 -1.644038 0.123180 9 H 9 1.4430 1.100 1.618547 -3.182824 0.890368 10 H 10 1.4430 1.100 -0.759061 -2.629427 0.700484 11 C 11 1.9255 1.100 -1.915066 -0.428628 -0.206372 12 O 12 1.7500 1.100 -2.493804 -1.098506 -1.020661 13 O 13 1.7500 1.100 -2.527321 0.465176 0.550145 14 H 14 1.4430 1.100 -1.888139 0.973729 1.086047 15 H 15 1.4430 1.100 0.428463 0.425789 -1.586998 16 N 16 1.8300 1.100 0.487625 1.757568 0.041875 17 O 17 1.7500 1.100 1.178788 2.576680 -0.508487 18 O 18 1.7500 1.100 -0.252670 1.953663 0.991086 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999960 -0.001638 0.000239 -0.008767 Ang= -1.02 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= 7680000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1509 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 908 365. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862448735 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000339881 -0.000470298 0.000142405 2 6 0.000277224 0.000172705 0.000207934 3 6 -0.000178527 -0.000058288 0.000088993 4 6 -0.000108780 -0.000008005 -0.000097189 5 6 0.000251439 -0.000043018 0.000028604 6 6 -0.000308081 -0.000029791 -0.000031662 7 1 0.000082781 0.000039324 0.000007084 8 1 0.000025085 -0.000068601 0.000056862 9 1 -0.000021348 -0.000023591 -0.000008320 10 1 0.000003743 -0.000016816 0.000009010 11 6 0.000044894 -0.000075212 0.000088245 12 8 0.000065040 0.000052511 -0.000126523 13 8 -0.000031190 0.000366098 -0.000330977 14 1 -0.000078504 -0.000240111 0.000302372 15 1 -0.000030036 0.000123271 -0.000093996 16 7 -0.000367629 0.000161313 -0.000327310 17 8 0.000033139 0.000062799 0.000108746 18 8 0.000000869 0.000055712 -0.000024278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470298 RMS 0.000166925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486217 RMS 0.000094466 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -1.58D-05 DEPred=-2.14D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 2.3879D+00 2.6828D-01 Trust test= 7.39D-01 RLast= 8.94D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00128 0.00341 0.00983 0.01394 0.01786 Eigenvalues --- 0.01889 0.01932 0.02096 0.02252 0.02351 Eigenvalues --- 0.03460 0.04275 0.05939 0.06505 0.07164 Eigenvalues --- 0.08188 0.15868 0.15938 0.16023 0.16080 Eigenvalues --- 0.17834 0.19981 0.21392 0.21999 0.22914 Eigenvalues --- 0.23820 0.24848 0.26130 0.27364 0.30464 Eigenvalues --- 0.32043 0.32726 0.33178 0.35470 0.35602 Eigenvalues --- 0.35901 0.35921 0.36005 0.41456 0.44135 Eigenvalues --- 0.49660 0.52619 0.54079 0.57306 0.70858 Eigenvalues --- 0.98712 0.99747 1.01423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-6.03610258D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05265 0.36131 -0.34188 -0.06915 -0.00293 Iteration 1 RMS(Cart)= 0.00678865 RMS(Int)= 0.00003190 Iteration 2 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81343 0.00017 -0.00038 0.00052 0.00014 2.81358 R2 2.79923 -0.00004 -0.00095 0.00044 -0.00050 2.79873 R3 2.09074 -0.00007 -0.00012 -0.00023 -0.00035 2.09039 R4 2.94357 0.00049 -0.00069 0.00206 0.00137 2.94494 R5 2.57463 -0.00018 -0.00006 -0.00030 -0.00036 2.57427 R6 2.87003 -0.00005 -0.00009 -0.00029 -0.00037 2.86966 R7 2.66566 -0.00001 0.00004 0.00001 0.00004 2.66570 R8 2.04376 0.00001 0.00008 -0.00002 0.00006 2.04382 R9 2.65502 -0.00002 0.00031 -0.00011 0.00020 2.65522 R10 2.04790 -0.00002 0.00003 -0.00006 -0.00003 2.04787 R11 2.56567 0.00018 -0.00037 0.00051 0.00013 2.56580 R12 2.04231 -0.00001 0.00001 -0.00002 -0.00001 2.04229 R13 2.04559 0.00000 0.00008 -0.00005 0.00003 2.04562 R14 2.27297 -0.00010 -0.00015 -0.00005 -0.00019 2.27278 R15 2.49706 0.00014 -0.00009 0.00021 0.00012 2.49718 R16 1.84611 -0.00041 0.00045 -0.00121 -0.00075 1.84536 R17 2.27675 -0.00012 0.00023 -0.00008 0.00014 2.27689 R18 2.30476 0.00002 -0.00035 0.00001 -0.00034 2.30442 A1 2.04631 -0.00007 0.00035 -0.00034 -0.00002 2.04629 A2 1.85487 0.00008 0.00100 0.00060 0.00159 1.85646 A3 2.02594 0.00001 -0.00264 0.00016 -0.00248 2.02346 A4 1.83631 -0.00001 0.00201 -0.00092 0.00108 1.83739 A5 1.87504 0.00008 -0.00071 0.00124 0.00051 1.87554 A6 1.79907 -0.00009 0.00070 -0.00104 -0.00032 1.79874 A7 2.07426 0.00013 0.00028 0.00045 0.00073 2.07499 A8 2.14084 -0.00011 -0.00245 -0.00043 -0.00288 2.13796 A9 2.05307 -0.00003 0.00200 -0.00023 0.00177 2.05484 A10 2.10685 -0.00009 -0.00046 -0.00040 -0.00087 2.10598 A11 2.09831 0.00006 0.00050 0.00033 0.00083 2.09914 A12 2.07802 0.00003 -0.00003 0.00007 0.00004 2.07806 A13 2.14473 0.00011 0.00002 0.00052 0.00053 2.14526 A14 2.06269 -0.00005 -0.00002 -0.00021 -0.00023 2.06246 A15 2.07576 -0.00006 0.00001 -0.00031 -0.00030 2.07546 A16 2.07605 -0.00005 0.00010 -0.00025 -0.00015 2.07590 A17 2.09877 -0.00002 0.00028 -0.00044 -0.00015 2.09862 A18 2.10752 0.00008 -0.00039 0.00067 0.00027 2.10779 A19 2.11341 -0.00001 -0.00020 -0.00000 -0.00020 2.11321 A20 2.03755 0.00009 -0.00029 0.00056 0.00027 2.03782 A21 2.13208 -0.00008 0.00049 -0.00055 -0.00006 2.13202 A22 2.06031 -0.00019 -0.00048 -0.00014 -0.00063 2.05968 A23 2.07954 0.00013 -0.00056 0.00040 -0.00016 2.07937 A24 2.14286 0.00005 0.00101 -0.00019 0.00082 2.14367 A25 1.94231 0.00007 0.00071 -0.00066 0.00004 1.94235 A26 2.01882 -0.00002 -0.00070 0.00058 -0.00012 2.01870 A27 2.05646 0.00005 -0.00036 -0.00004 -0.00039 2.05607 A28 2.20734 -0.00004 0.00109 -0.00057 0.00052 2.20787 D1 -0.08414 -0.00001 0.00153 0.00016 0.00169 -0.08245 D2 -3.03592 0.00004 0.00233 0.00152 0.00385 -3.03207 D3 1.96219 -0.00001 0.00498 -0.00077 0.00422 1.96641 D4 -0.98959 0.00004 0.00579 0.00059 0.00638 -0.98321 D5 -2.33283 -0.00006 0.00511 -0.00156 0.00355 -2.32928 D6 0.99858 -0.00001 0.00592 -0.00020 0.00570 1.00428 D7 0.08296 0.00002 0.00059 -0.00008 0.00051 0.08347 D8 -3.07634 0.00002 0.00074 0.00019 0.00093 -3.07541 D9 -1.97341 -0.00003 -0.00229 0.00002 -0.00228 -1.97569 D10 1.15048 -0.00004 -0.00214 0.00029 -0.00186 1.14861 D11 2.40142 0.00005 -0.00365 0.00108 -0.00258 2.39884 D12 -0.75788 0.00004 -0.00350 0.00135 -0.00216 -0.76004 D13 -2.94045 -0.00004 -0.00129 0.00015 -0.00113 -2.94158 D14 0.23463 -0.00001 -0.00230 0.00092 -0.00137 0.23326 D15 1.01337 -0.00002 0.00135 -0.00072 0.00062 1.01399 D16 -2.09473 0.00001 0.00034 0.00005 0.00038 -2.09435 D17 -0.92067 0.00001 -0.00091 0.00029 -0.00063 -0.92129 D18 2.25441 0.00003 -0.00192 0.00106 -0.00087 2.25354 D19 0.07592 -0.00000 -0.00247 0.00015 -0.00232 0.07360 D20 -3.06943 0.00002 -0.00151 0.00018 -0.00133 -3.07076 D21 3.03725 -0.00006 -0.00371 -0.00116 -0.00488 3.03237 D22 -0.10810 -0.00004 -0.00275 -0.00113 -0.00389 -0.11199 D23 1.87100 -0.00008 -0.01573 -0.00215 -0.01788 1.85312 D24 -1.30297 -0.00002 -0.01706 -0.00008 -0.01714 -1.32011 D25 -1.08295 -0.00004 -0.01477 -0.00088 -0.01565 -1.09860 D26 2.02626 0.00001 -0.01610 0.00119 -0.01491 2.01136 D27 -0.06440 -0.00001 0.00133 -0.00060 0.00073 -0.06367 D28 3.07496 0.00001 0.00041 0.00032 0.00073 3.07569 D29 3.08091 -0.00002 0.00038 -0.00063 -0.00025 3.08066 D30 -0.06291 -0.00001 -0.00053 0.00029 -0.00025 -0.06316 D31 0.06013 0.00003 0.00091 0.00070 0.00161 0.06174 D32 -3.12532 0.00002 0.00071 0.00015 0.00086 -3.12446 D33 -3.07921 0.00001 0.00183 -0.00022 0.00160 -3.07761 D34 0.01852 0.00001 0.00163 -0.00077 0.00085 0.01938 D35 -0.07056 -0.00004 -0.00176 -0.00034 -0.00210 -0.07267 D36 3.08971 -0.00003 -0.00191 -0.00064 -0.00255 3.08716 D37 3.11511 -0.00003 -0.00157 0.00024 -0.00134 3.11377 D38 -0.00780 -0.00002 -0.00172 -0.00006 -0.00178 -0.00958 D39 0.13319 -0.00008 0.00514 -0.00311 0.00203 0.13522 D40 -3.04239 -0.00002 0.00372 -0.00094 0.00278 -3.03961 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.034664 0.001800 NO RMS Displacement 0.006793 0.001200 NO Predicted change in Energy=-2.869849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007613 -0.083216 -0.088749 2 6 0 -0.074187 -0.038893 1.397223 3 6 0 1.077767 0.064655 2.116941 4 6 0 2.320550 0.217916 1.467425 5 6 0 2.458918 0.198088 0.069313 6 6 0 1.344586 0.097094 -0.699833 7 1 0 1.386244 0.126827 -1.781120 8 1 0 3.434900 0.303913 -0.382625 9 1 0 3.203713 0.358852 2.079418 10 1 0 1.050157 0.032785 3.197663 11 6 0 -1.354618 -0.346755 2.153355 12 8 0 -1.428713 -1.397047 2.734638 13 8 0 -2.320195 0.555075 2.177707 14 1 0 -2.124412 1.300401 1.577916 15 1 0 -0.315429 -1.097801 -0.388602 16 7 0 -0.985016 0.842940 -0.853939 17 8 0 -1.068461 0.651167 -2.040528 18 8 0 -1.568034 1.702792 -0.215346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488881 0.000000 3 C 2.456046 1.362246 0.000000 4 C 2.803932 2.409490 1.410627 0.000000 5 C 2.472450 2.869864 2.473492 1.405082 0.000000 6 C 1.481023 2.535557 2.829568 2.379939 1.357763 7 H 2.192911 3.501739 3.910741 3.381460 2.140049 8 H 3.461579 3.949565 3.444002 2.161448 1.080735 9 H 3.887342 3.371679 2.146533 1.083686 2.149671 10 H 3.449762 2.123881 1.081544 2.154506 3.434895 11 C 2.636695 1.518559 2.467201 3.781033 4.379856 12 O 3.429388 2.338376 2.966574 4.274448 4.976151 13 O 3.311032 2.450818 3.433708 4.706877 5.235713 14 H 3.039359 2.455562 3.474417 4.576207 4.949535 15 H 1.106188 2.090132 3.093549 3.482001 3.096129 16 N 1.558395 2.583596 3.699586 4.087317 3.623384 17 O 2.346635 3.644571 4.715384 4.896820 4.135108 18 O 2.385060 2.804536 3.888871 4.489728 4.308306 6 7 8 9 10 6 C 0.000000 7 H 1.082497 0.000000 8 H 2.124338 2.486793 0.000000 9 H 3.353969 4.273263 2.473484 0.000000 10 H 3.909130 4.990999 4.310334 2.448386 0.000000 11 C 3.952642 4.818370 5.458393 4.613213 2.649070 12 O 4.660389 5.535182 6.022070 4.997185 2.898898 13 O 4.681944 5.439981 6.303928 5.528266 3.559827 14 H 4.320884 4.998510 5.978517 5.433870 3.782634 15 H 2.068885 2.516845 4.003724 4.538427 4.000543 16 N 2.450935 2.644874 4.477538 5.136573 4.605840 17 O 2.815539 2.523451 4.811392 5.942296 5.684152 18 O 3.361004 3.696359 5.197518 5.462754 4.614377 11 12 13 14 15 11 C 0.000000 12 O 1.202703 0.000000 13 O 1.321450 2.217137 0.000000 14 H 1.907049 3.016328 0.976520 0.000000 15 H 2.847021 3.329200 3.651989 3.590402 0.000000 16 N 3.255119 4.253504 3.325124 2.724227 2.105080 17 O 4.320462 5.208375 4.401088 3.824876 2.520874 18 O 3.139576 4.281451 2.758569 1.920225 3.072842 16 17 18 16 N 0.000000 17 O 1.204879 0.000000 18 O 1.219449 2.164897 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 0.601006 0.305521 -0.502672 2 6 0 -0.421266 -0.662373 -0.017999 3 6 0 -0.014100 -1.888548 0.413772 4 6 0 1.358301 -2.206544 0.486301 5 6 0 2.368909 -1.329752 0.057158 6 6 0 2.022385 -0.093092 -0.383426 7 1 0 2.760900 0.641033 -0.679156 8 1 0 3.406979 -1.624202 0.117985 9 1 0 1.639246 -3.170543 0.893917 10 1 0 -0.742012 -2.632116 0.708711 11 6 0 -1.911196 -0.439080 -0.208446 12 8 0 -2.480624 -1.102015 -1.034741 13 8 0 -2.533006 0.440612 0.556878 14 1 0 -1.899903 0.947537 1.100753 15 1 0 0.423177 0.429680 -1.587390 16 7 0 0.475782 1.759712 0.043441 17 8 0 1.160552 2.584466 -0.506655 18 8 0 -0.264809 1.948667 0.993639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1426898 1.0085409 0.6104022 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 695.9922208459 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 0.601006 0.305521 -0.502672 2 C 2 1.9255 1.100 -0.421266 -0.662373 -0.017999 3 C 3 1.9255 1.100 -0.014100 -1.888548 0.413772 4 C 4 1.9255 1.100 1.358301 -2.206544 0.486301 5 C 5 1.9255 1.100 2.368909 -1.329752 0.057158 6 C 6 1.9255 1.100 2.022385 -0.093092 -0.383426 7 H 7 1.4430 1.100 2.760900 0.641033 -0.679156 8 H 8 1.4430 1.100 3.406979 -1.624202 0.117985 9 H 9 1.4430 1.100 1.639246 -3.170543 0.893917 10 H 10 1.4430 1.100 -0.742012 -2.632116 0.708711 11 C 11 1.9255 1.100 -1.911196 -0.439080 -0.208446 12 O 12 1.7500 1.100 -2.480624 -1.102015 -1.034741 13 O 13 1.7500 1.100 -2.533006 0.440612 0.556878 14 H 14 1.4430 1.100 -1.899903 0.947537 1.100753 15 H 15 1.4430 1.100 0.423177 0.429680 -1.587390 16 N 16 1.8300 1.100 0.475782 1.759712 0.043441 17 O 17 1.7500 1.100 1.160552 2.584466 -0.506655 18 O 18 1.7500 1.100 -0.264809 1.948667 0.993639 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000735 0.000206 -0.003216 Ang= -0.38 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= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1197 1. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1193 21. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862445394 A.U. after 11 cycles NFock= 11 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 0.000161191 -0.000267162 0.000220474 2 6 0.000189988 -0.000063232 0.000082046 3 6 -0.000096978 -0.000017996 0.000061422 4 6 -0.000040771 -0.000019376 -0.000078370 5 6 0.000146075 -0.000018677 0.000028947 6 6 -0.000168330 -0.000030589 -0.000062634 7 1 0.000072514 0.000017088 0.000011636 8 1 0.000018422 -0.000034627 0.000049929 9 1 -0.000004355 -0.000034706 0.000008782 10 1 -0.000009382 -0.000011925 -0.000011250 11 6 0.000148054 0.000105522 0.000009976 12 8 -0.000031897 0.000057415 -0.000049729 13 8 -0.000103066 0.000167141 -0.000195023 14 1 -0.000079977 -0.000127363 0.000196610 15 1 -0.000001593 0.000079343 -0.000055572 16 7 -0.000211697 0.000104559 -0.000305477 17 8 0.000015916 0.000071465 0.000132844 18 8 -0.000004113 0.000023119 -0.000044611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305477 RMS 0.000109153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347294 RMS 0.000071079 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= 3.34D-06 DEPred=-2.87D-06 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.66D-02 DXMaxT set to 7.10D-01 ITU= -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00317 0.00931 0.01312 0.01791 Eigenvalues --- 0.01887 0.01935 0.02097 0.02252 0.02346 Eigenvalues --- 0.03399 0.04285 0.05857 0.06513 0.07086 Eigenvalues --- 0.08045 0.15780 0.15930 0.16021 0.16036 Eigenvalues --- 0.17625 0.19929 0.21027 0.21710 0.22257 Eigenvalues --- 0.23406 0.25112 0.25945 0.27610 0.30528 Eigenvalues --- 0.31957 0.32803 0.33200 0.35535 0.35605 Eigenvalues --- 0.35903 0.35943 0.36193 0.41463 0.44159 Eigenvalues --- 0.49523 0.52115 0.53543 0.57401 0.70110 Eigenvalues --- 0.98667 0.99931 1.00951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-2.40946704D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.11338 0.88662 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00228737 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81358 0.00007 -0.00013 0.00047 0.00034 2.81392 R2 2.79873 0.00003 0.00044 -0.00079 -0.00034 2.79839 R3 2.09039 -0.00005 0.00031 -0.00042 -0.00011 2.09028 R4 2.94494 0.00035 -0.00122 0.00293 0.00171 2.94665 R5 2.57427 -0.00009 0.00032 -0.00058 -0.00026 2.57401 R6 2.86966 0.00000 0.00033 0.00002 0.00035 2.87001 R7 2.66570 0.00002 -0.00004 0.00010 0.00006 2.66576 R8 2.04382 -0.00001 -0.00005 0.00002 -0.00003 2.04379 R9 2.65522 -0.00004 -0.00018 0.00007 -0.00010 2.65512 R10 2.04787 -0.00000 0.00003 -0.00005 -0.00002 2.04785 R11 2.56580 0.00011 -0.00012 0.00041 0.00029 2.56609 R12 2.04229 -0.00000 0.00001 -0.00003 -0.00002 2.04227 R13 2.04562 -0.00000 -0.00003 0.00003 -0.00000 2.04562 R14 2.27278 -0.00006 0.00017 -0.00022 -0.00005 2.27273 R15 2.49718 0.00013 -0.00011 0.00019 0.00008 2.49725 R16 1.84536 -0.00026 0.00067 -0.00103 -0.00036 1.84499 R17 2.27689 -0.00015 -0.00013 -0.00005 -0.00018 2.27672 R18 2.30442 -0.00001 0.00030 -0.00034 -0.00004 2.30438 A1 2.04629 -0.00004 0.00002 0.00000 0.00002 2.04631 A2 1.85646 0.00005 -0.00141 0.00194 0.00053 1.85699 A3 2.02346 0.00004 0.00220 -0.00213 0.00007 2.02353 A4 1.83739 -0.00001 -0.00096 0.00103 0.00008 1.83747 A5 1.87554 0.00001 -0.00045 0.00075 0.00030 1.87585 A6 1.79874 -0.00006 0.00029 -0.00145 -0.00116 1.79758 A7 2.07499 0.00005 -0.00065 0.00065 0.00000 2.07500 A8 2.13796 -0.00004 0.00255 -0.00292 -0.00037 2.13759 A9 2.05484 -0.00002 -0.00157 0.00162 0.00005 2.05490 A10 2.10598 -0.00003 0.00077 -0.00089 -0.00012 2.10586 A11 2.09914 0.00002 -0.00074 0.00071 -0.00002 2.09912 A12 2.07806 0.00001 -0.00004 0.00019 0.00015 2.07821 A13 2.14526 0.00006 -0.00047 0.00073 0.00026 2.14552 A14 2.06246 -0.00003 0.00021 -0.00039 -0.00019 2.06228 A15 2.07546 -0.00003 0.00026 -0.00034 -0.00008 2.07538 A16 2.07590 -0.00003 0.00013 -0.00038 -0.00024 2.07566 A17 2.09862 -0.00002 0.00014 -0.00017 -0.00003 2.09859 A18 2.10779 0.00006 -0.00024 0.00050 0.00026 2.10805 A19 2.11321 -0.00001 0.00018 -0.00019 -0.00001 2.11320 A20 2.03782 0.00007 -0.00024 0.00071 0.00047 2.03829 A21 2.13202 -0.00006 0.00006 -0.00052 -0.00046 2.13155 A22 2.05968 -0.00013 0.00056 -0.00117 -0.00062 2.05907 A23 2.07937 0.00027 0.00015 0.00083 0.00097 2.08034 A24 2.14367 -0.00014 -0.00072 0.00042 -0.00031 2.14336 A25 1.94235 0.00012 -0.00004 0.00074 0.00070 1.94305 A26 2.01870 0.00002 0.00011 -0.00032 -0.00021 2.01849 A27 2.05607 0.00004 0.00035 -0.00018 0.00017 2.05624 A28 2.20787 -0.00006 -0.00046 0.00051 0.00005 2.20791 D1 -0.08245 -0.00001 -0.00150 0.00101 -0.00050 -0.08295 D2 -3.03207 0.00000 -0.00341 0.00482 0.00140 -3.03067 D3 1.96641 -0.00001 -0.00374 0.00374 -0.00000 1.96641 D4 -0.98321 0.00000 -0.00565 0.00755 0.00190 -0.98132 D5 -2.32928 -0.00003 -0.00314 0.00209 -0.00105 -2.33034 D6 1.00428 -0.00002 -0.00506 0.00590 0.00085 1.00513 D7 0.08347 0.00001 -0.00045 0.00228 0.00183 0.08530 D8 -3.07541 0.00001 -0.00082 0.00232 0.00149 -3.07392 D9 -1.97569 -0.00002 0.00202 -0.00093 0.00109 -1.97459 D10 1.14861 -0.00002 0.00165 -0.00089 0.00076 1.14938 D11 2.39884 0.00004 0.00229 -0.00005 0.00224 2.40108 D12 -0.76004 0.00004 0.00192 -0.00001 0.00191 -0.75813 D13 -2.94158 -0.00003 0.00100 -0.00443 -0.00343 -2.94501 D14 0.23326 -0.00002 0.00122 -0.00488 -0.00366 0.22960 D15 1.01399 -0.00002 -0.00055 -0.00326 -0.00381 1.01018 D16 -2.09435 -0.00001 -0.00034 -0.00370 -0.00404 -2.09839 D17 -0.92129 0.00001 0.00056 -0.00407 -0.00351 -0.92481 D18 2.25354 0.00002 0.00077 -0.00451 -0.00374 2.24980 D19 0.07360 -0.00000 0.00206 -0.00267 -0.00061 0.07299 D20 -3.07076 0.00001 0.00118 -0.00072 0.00046 -3.07030 D21 3.03237 -0.00002 0.00432 -0.00680 -0.00247 3.02990 D22 -0.11199 -0.00001 0.00345 -0.00484 -0.00139 -0.11338 D23 1.85312 -0.00003 0.01585 -0.01405 0.00180 1.85492 D24 -1.32011 0.00003 0.01520 -0.01168 0.00351 -1.31660 D25 -1.09860 -0.00002 0.01387 -0.01019 0.00369 -1.09491 D26 2.01136 0.00003 0.01322 -0.00782 0.00540 2.01675 D27 -0.06367 0.00001 -0.00064 0.00114 0.00050 -0.06318 D28 3.07569 0.00001 -0.00065 0.00099 0.00035 3.07604 D29 3.08066 -0.00001 0.00022 -0.00079 -0.00057 3.08009 D30 -0.06316 -0.00000 0.00022 -0.00094 -0.00072 -0.06388 D31 0.06174 0.00000 -0.00143 0.00226 0.00083 0.06257 D32 -3.12446 0.00000 -0.00076 0.00111 0.00035 -3.12411 D33 -3.07761 -0.00000 -0.00142 0.00241 0.00098 -3.07663 D34 0.01938 -0.00000 -0.00076 0.00126 0.00050 0.01988 D35 -0.07267 -0.00001 0.00187 -0.00383 -0.00197 -0.07464 D36 3.08716 -0.00001 0.00226 -0.00389 -0.00163 3.08553 D37 3.11377 -0.00001 0.00119 -0.00266 -0.00148 3.11230 D38 -0.00958 -0.00001 0.00158 -0.00272 -0.00113 -0.01072 D39 0.13522 -0.00007 -0.00180 -0.00254 -0.00434 0.13088 D40 -3.03961 -0.00001 -0.00247 -0.00008 -0.00255 -3.04215 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007352 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-1.204869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007873 -0.082130 -0.088292 2 6 0 -0.073612 -0.037132 1.397859 3 6 0 1.078448 0.065738 2.117243 4 6 0 2.321260 0.216962 1.467238 5 6 0 2.459508 0.196296 0.069181 6 6 0 1.344604 0.097441 -0.699683 7 1 0 1.386352 0.128184 -1.780938 8 1 0 3.435649 0.300249 -0.382823 9 1 0 3.204671 0.357116 2.079032 10 1 0 1.051037 0.033897 3.197953 11 6 0 -1.353945 -0.346102 2.154077 12 8 0 -1.425552 -1.395562 2.737115 13 8 0 -2.322833 0.552309 2.175319 14 1 0 -2.128303 1.298588 1.576617 15 1 0 -0.315967 -1.096378 -0.388215 16 7 0 -0.985667 0.843958 -0.854225 17 8 0 -1.066361 0.653843 -2.041176 18 8 0 -1.571779 1.701516 -0.215424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489063 0.000000 3 C 2.456091 1.362108 0.000000 4 C 2.803727 2.409313 1.410659 0.000000 5 C 2.472414 2.869942 2.473647 1.405027 0.000000 6 C 1.480843 2.535573 2.829650 2.379851 1.357916 7 H 2.193054 3.501939 3.910821 3.381210 2.139917 8 H 3.461590 3.949628 3.444085 2.161371 1.080724 9 H 3.887125 3.371433 2.146435 1.083674 2.149565 10 H 3.449791 2.123728 1.081526 2.154613 3.435022 11 C 2.636750 1.518744 2.467287 3.780995 4.379887 12 O 3.429684 2.338094 2.964735 4.272169 4.974492 13 O 3.310383 2.451710 3.436398 4.709717 5.237685 14 H 3.039992 2.457205 3.477850 4.580446 4.953324 15 H 1.106130 2.090645 3.093902 3.481743 3.095719 16 N 1.559300 2.584578 3.700786 4.088775 3.625104 17 O 2.347209 3.645539 4.715774 4.896510 4.134574 18 O 2.385971 2.805366 3.891119 4.493440 4.312535 6 7 8 9 10 6 C 0.000000 7 H 1.082497 0.000000 8 H 2.124617 2.486755 0.000000 9 H 3.353884 4.272945 2.473321 0.000000 10 H 3.909193 4.991060 4.310368 2.448386 0.000000 11 C 3.952575 4.818560 5.458373 4.613147 2.649154 12 O 4.659872 5.535468 6.020055 4.994388 2.896415 13 O 4.682161 5.439660 6.306166 5.531787 3.563360 14 H 4.322659 4.999582 5.982779 5.438694 3.786340 15 H 2.068747 2.517364 4.003151 4.538154 4.000853 16 N 2.451803 2.645299 4.479495 5.138087 4.607006 17 O 2.814594 2.521872 4.810743 5.941874 5.684732 18 O 3.363459 3.698209 5.202490 5.466846 4.616412 11 12 13 14 15 11 C 0.000000 12 O 1.202675 0.000000 13 O 1.321490 2.216964 0.000000 14 H 1.907379 3.016464 0.976329 0.000000 15 H 2.846675 3.329921 3.649299 3.589009 0.000000 16 N 3.256033 4.255193 3.324335 2.724206 2.104891 17 O 4.322354 5.211635 4.400893 3.825160 2.521635 18 O 3.139223 4.281444 2.756884 1.919240 3.071665 16 17 18 16 N 0.000000 17 O 1.204786 0.000000 18 O 1.219426 2.164819 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 0.600675 0.305942 -0.501722 2 6 0 -0.420203 -0.663223 -0.016090 3 6 0 -0.011296 -1.888723 0.415513 4 6 0 1.361586 -2.205171 0.486314 5 6 0 2.370882 -1.327441 0.056184 6 6 0 2.022478 -0.090609 -0.382904 7 1 0 2.760257 0.644574 -0.677840 8 1 0 3.409246 -1.621115 0.115517 9 1 0 1.643938 -3.168889 0.893590 10 1 0 -0.738122 -2.633235 0.710683 11 6 0 -1.910518 -0.442402 -0.207879 12 8 0 -2.478118 -1.109024 -1.032422 13 8 0 -2.534498 0.440124 0.552472 14 1 0 -1.903668 0.948436 1.097348 15 1 0 0.422347 0.430097 -1.586300 16 7 0 0.473256 1.761285 0.043398 17 8 0 1.159546 2.585644 -0.505189 18 8 0 -0.270482 1.950869 0.990980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1422642 1.0088541 0.6099861 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 695.9404516190 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 0.600675 0.305942 -0.501722 2 C 2 1.9255 1.100 -0.420203 -0.663223 -0.016090 3 C 3 1.9255 1.100 -0.011296 -1.888723 0.415513 4 C 4 1.9255 1.100 1.361586 -2.205171 0.486314 5 C 5 1.9255 1.100 2.370882 -1.327441 0.056184 6 C 6 1.9255 1.100 2.022478 -0.090609 -0.382904 7 H 7 1.4430 1.100 2.760257 0.644574 -0.677840 8 H 8 1.4430 1.100 3.409246 -1.621115 0.115517 9 H 9 1.4430 1.100 1.643938 -3.168889 0.893590 10 H 10 1.4430 1.100 -0.738122 -2.633235 0.710683 11 C 11 1.9255 1.100 -1.910518 -0.442402 -0.207879 12 O 12 1.7500 1.100 -2.478118 -1.109024 -1.032422 13 O 13 1.7500 1.100 -2.534498 0.440124 0.552472 14 H 14 1.4430 1.100 -1.903668 0.948436 1.097348 15 H 15 1.4430 1.100 0.422347 0.430097 -1.586300 16 N 16 1.8300 1.100 0.473256 1.761285 0.043398 17 O 17 1.7500 1.100 1.159546 2.585644 -0.505189 18 O 18 1.7500 1.100 -0.270482 1.950869 0.990980 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000296 0.000177 -0.000682 Ang= 0.09 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= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1195 7. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1419 1133. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862444713 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 -0.000010539 -0.000028512 0.000203235 2 6 -0.000053889 -0.000151372 -0.000051423 3 6 -0.000023167 -0.000015701 0.000030706 4 6 0.000007299 -0.000000720 -0.000015707 5 6 0.000008717 -0.000007068 0.000025756 6 6 -0.000013575 -0.000050037 -0.000053289 7 1 0.000030913 -0.000013055 0.000009276 8 1 0.000008040 -0.000003030 0.000030105 9 1 0.000011282 -0.000047077 0.000013016 10 1 0.000002675 0.000007952 0.000000386 11 6 0.000112074 0.000179184 -0.000118741 12 8 -0.000042391 -0.000013486 0.000027178 13 8 -0.000050088 0.000055547 0.000005004 14 1 0.000006180 -0.000071933 0.000060033 15 1 0.000014966 0.000019345 -0.000019107 16 7 -0.000063806 0.000109733 -0.000141466 17 8 0.000006497 0.000038770 0.000085592 18 8 0.000048812 -0.000008541 -0.000090554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203235 RMS 0.000063296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154737 RMS 0.000043012 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= 6.81D-07 DEPred=-1.20D-06 R=-5.65D-01 Trust test=-5.65D-01 RLast= 1.48D-02 DXMaxT set to 3.55D-01 ITU= -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00363 0.00981 0.01413 0.01860 Eigenvalues --- 0.01892 0.02017 0.02131 0.02254 0.02409 Eigenvalues --- 0.03473 0.04344 0.05914 0.06533 0.06867 Eigenvalues --- 0.08078 0.15372 0.15914 0.16005 0.16028 Eigenvalues --- 0.17876 0.19971 0.20180 0.21642 0.22125 Eigenvalues --- 0.23331 0.25207 0.25797 0.27534 0.30613 Eigenvalues --- 0.31866 0.32860 0.33377 0.35541 0.35587 Eigenvalues --- 0.35903 0.35946 0.36105 0.41485 0.44239 Eigenvalues --- 0.49394 0.50776 0.53180 0.57322 0.68730 Eigenvalues --- 0.98840 0.99790 1.00932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-5.05242015D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.54663 0.05086 0.00137 0.40114 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00851063 RMS(Int)= 0.00004206 Iteration 2 RMS(Cart)= 0.00006522 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81392 -0.00001 -0.00028 0.00000 -0.00028 2.81365 R2 2.79839 0.00004 0.00167 0.00000 0.00167 2.80005 R3 2.09028 -0.00001 0.00046 0.00000 0.00046 2.09074 R4 2.94665 0.00015 -0.00171 0.00000 -0.00171 2.94494 R5 2.57401 0.00003 0.00029 0.00000 0.00029 2.57430 R6 2.87001 -0.00006 -0.00119 0.00000 -0.00119 2.86882 R7 2.66576 0.00000 -0.00019 0.00000 -0.00019 2.66557 R8 2.04379 -0.00000 -0.00008 0.00000 -0.00008 2.04371 R9 2.65512 -0.00004 -0.00029 0.00000 -0.00028 2.65483 R10 2.04785 0.00001 -0.00001 0.00000 -0.00001 2.04784 R11 2.56609 0.00002 0.00009 0.00000 0.00009 2.56618 R12 2.04227 -0.00000 0.00000 0.00000 0.00000 2.04227 R13 2.04562 -0.00000 -0.00005 0.00000 -0.00005 2.04557 R14 2.27273 0.00004 0.00036 0.00000 0.00036 2.27309 R15 2.49725 -0.00001 0.00041 0.00000 0.00041 2.49766 R16 1.84499 -0.00011 0.00005 0.00000 0.00005 1.84504 R17 2.27672 -0.00009 -0.00017 0.00000 -0.00017 2.27654 R18 2.30438 -0.00008 0.00057 0.00000 0.00057 2.30495 A1 2.04631 -0.00001 -0.00044 0.00000 -0.00043 2.04588 A2 1.85699 -0.00001 -0.00161 0.00000 -0.00161 1.85539 A3 2.02353 0.00012 0.00428 0.00000 0.00428 2.02781 A4 1.83747 0.00000 -0.00313 0.00000 -0.00313 1.83433 A5 1.87585 -0.00009 -0.00066 0.00000 -0.00066 1.87519 A6 1.79758 -0.00001 0.00090 0.00000 0.00090 1.79848 A7 2.07500 -0.00001 -0.00033 0.00000 -0.00033 2.07467 A8 2.13759 0.00010 0.00371 0.00000 0.00371 2.14131 A9 2.05490 -0.00009 -0.00315 0.00000 -0.00315 2.05175 A10 2.10586 0.00001 0.00069 0.00000 0.00069 2.10655 A11 2.09912 0.00001 -0.00060 0.00000 -0.00060 2.09852 A12 2.07821 -0.00002 -0.00009 0.00000 -0.00009 2.07812 A13 2.14552 -0.00000 -0.00036 0.00000 -0.00036 2.14517 A14 2.06228 0.00001 0.00012 0.00000 0.00012 2.06239 A15 2.07538 -0.00000 0.00025 0.00000 0.00024 2.07563 A16 2.07566 0.00001 0.00025 0.00000 0.00026 2.07591 A17 2.09859 -0.00002 -0.00041 0.00000 -0.00041 2.09818 A18 2.10805 0.00002 0.00022 0.00000 0.00022 2.10827 A19 2.11320 0.00000 0.00010 0.00000 0.00010 2.11330 A20 2.03829 0.00002 -0.00011 0.00000 -0.00011 2.03818 A21 2.13155 -0.00002 -0.00003 0.00000 -0.00003 2.13153 A22 2.05907 -0.00005 0.00090 0.00000 0.00090 2.05996 A23 2.08034 0.00014 -0.00051 0.00000 -0.00051 2.07983 A24 2.14336 -0.00010 -0.00040 0.00000 -0.00040 2.14296 A25 1.94305 -0.00004 -0.00067 0.00000 -0.00067 1.94238 A26 2.01849 -0.00001 0.00014 0.00000 0.00014 2.01863 A27 2.05624 0.00006 0.00070 0.00000 0.00070 2.05694 A28 2.20791 -0.00005 -0.00084 0.00000 -0.00084 2.20708 D1 -0.08295 0.00001 -0.00383 0.00000 -0.00383 -0.08678 D2 -3.03067 0.00001 -0.00493 0.00000 -0.00493 -3.03560 D3 1.96641 -0.00000 -0.00924 0.00000 -0.00924 1.95716 D4 -0.98132 -0.00001 -0.01034 0.00000 -0.01034 -0.99166 D5 -2.33034 0.00004 -0.00690 0.00000 -0.00689 -2.33723 D6 1.00513 0.00004 -0.00800 0.00000 -0.00800 0.99713 D7 0.08530 -0.00003 -0.00132 0.00000 -0.00132 0.08398 D8 -3.07392 -0.00002 -0.00348 0.00000 -0.00348 -3.07739 D9 -1.97459 -0.00001 0.00323 0.00000 0.00323 -1.97136 D10 1.14938 0.00000 0.00108 0.00000 0.00108 1.15045 D11 2.40108 0.00004 0.00382 0.00000 0.00382 2.40490 D12 -0.75813 0.00004 0.00166 0.00000 0.00167 -0.75647 D13 -2.94501 -0.00001 0.00408 0.00000 0.00408 -2.94092 D14 0.22960 0.00000 0.00404 0.00000 0.00404 0.23364 D15 1.01018 -0.00001 0.00149 0.00000 0.00149 1.01168 D16 -2.09839 0.00000 0.00144 0.00000 0.00145 -2.09695 D17 -0.92481 0.00003 0.00483 0.00000 0.00483 -0.91998 D18 2.24980 0.00004 0.00478 0.00000 0.00478 2.25458 D19 0.07299 0.00001 0.00535 0.00000 0.00535 0.07834 D20 -3.07030 -0.00001 0.00391 0.00000 0.00391 -3.06638 D21 3.02990 0.00003 0.00714 0.00000 0.00714 3.03704 D22 -0.11338 0.00001 0.00570 0.00000 0.00571 -0.10768 D23 1.85492 0.00000 0.02052 0.00000 0.02052 1.87544 D24 -1.31660 -0.00001 0.01976 0.00000 0.01976 -1.29684 D25 -1.09491 -0.00001 0.01914 0.00000 0.01914 -1.07577 D26 2.01675 -0.00002 0.01839 0.00000 0.01839 2.03514 D27 -0.06318 -0.00001 -0.00177 0.00000 -0.00177 -0.06494 D28 3.07604 -0.00000 -0.00041 0.00000 -0.00041 3.07563 D29 3.08009 0.00001 -0.00035 0.00000 -0.00035 3.07974 D30 -0.06388 0.00002 0.00101 0.00000 0.00101 -0.06287 D31 0.06257 -0.00001 -0.00356 0.00000 -0.00356 0.05901 D32 -3.12411 -0.00000 -0.00163 0.00000 -0.00163 -3.12574 D33 -3.07663 -0.00002 -0.00493 0.00000 -0.00493 -3.08156 D34 0.01988 -0.00001 -0.00300 0.00000 -0.00300 0.01688 D35 -0.07464 0.00003 0.00486 0.00000 0.00486 -0.06978 D36 3.08553 0.00002 0.00713 0.00000 0.00713 3.09267 D37 3.11230 0.00002 0.00293 0.00000 0.00294 3.11523 D38 -0.01072 0.00001 0.00521 0.00000 0.00521 -0.00551 D39 0.13088 0.00000 -0.00228 0.00000 -0.00228 0.12861 D40 -3.04215 -0.00001 -0.00305 0.00000 -0.00305 -3.04520 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.040502 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-4.324649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006473 -0.078693 -0.087515 2 6 0 -0.073780 -0.038021 1.398681 3 6 0 1.079556 0.057959 2.117265 4 6 0 2.321991 0.212624 1.467568 5 6 0 2.458958 0.200425 0.069437 6 6 0 1.343796 0.102543 -0.699258 7 1 0 1.385420 0.133156 -1.780494 8 1 0 3.434741 0.308241 -0.382436 9 1 0 3.206037 0.347348 2.079653 10 1 0 1.052856 0.019170 3.197725 11 6 0 -1.351973 -0.341789 2.159351 12 8 0 -1.419336 -1.382614 2.758547 13 8 0 -2.324741 0.552952 2.167559 14 1 0 -2.131813 1.291962 1.559354 15 1 0 -0.312718 -1.094468 -0.388150 16 7 0 -0.987329 0.843998 -0.855368 17 8 0 -1.068182 0.650713 -2.041705 18 8 0 -1.574573 1.703284 -0.219358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488917 0.000000 3 C 2.455857 1.362262 0.000000 4 C 2.804420 2.409831 1.410557 0.000000 5 C 2.473301 2.870279 2.473185 1.404877 0.000000 6 C 1.481724 2.535868 2.829242 2.379941 1.357961 7 H 2.193752 3.502244 3.910464 3.381329 2.139919 8 H 3.462616 3.949935 3.443550 2.160988 1.080725 9 H 3.887845 3.371859 2.146412 1.083668 2.149577 10 H 3.449245 2.123473 1.081486 2.154430 3.434554 11 C 2.638750 1.518114 2.464528 3.779410 4.380060 12 O 3.439944 2.338309 2.954819 4.267193 4.977799 13 O 3.304375 2.450969 3.440463 4.711467 5.235471 14 H 3.027068 2.455641 3.485243 4.583641 4.948382 15 H 1.106374 2.089483 3.089274 3.477624 3.093270 16 N 1.558397 2.587135 3.704918 4.092220 3.625789 17 O 2.346439 3.646840 4.718174 4.898999 4.135262 18 O 2.385903 2.811151 3.900166 4.500110 4.314088 6 7 8 9 10 6 C 0.000000 7 H 1.082469 0.000000 8 H 2.124791 2.486953 0.000000 9 H 3.354134 4.273319 2.472997 0.000000 10 H 3.908718 4.990616 4.309813 2.448260 0.000000 11 C 3.954269 4.820920 5.458557 4.610501 2.644184 12 O 4.668727 5.546810 6.023854 4.984751 2.875692 13 O 4.677571 5.434026 6.303490 5.535297 3.571320 14 H 4.312297 4.986817 5.977021 5.445701 3.800838 15 H 2.067283 2.515820 4.001383 4.533268 3.995432 16 N 2.451177 2.644067 4.479442 5.142503 4.611969 17 O 2.814301 2.521162 4.811109 5.945298 5.687642 18 O 3.362968 3.696485 5.202495 5.475239 4.627750 11 12 13 14 15 11 C 0.000000 12 O 1.202868 0.000000 13 O 1.321706 2.217079 0.000000 14 H 1.907168 3.016463 0.976356 0.000000 15 H 2.852427 3.348035 3.646077 3.577280 0.000000 16 N 3.259999 4.266710 3.318353 2.709502 2.105004 17 O 4.326023 5.224955 4.393905 3.809218 2.520045 18 O 3.144858 4.291245 2.753795 1.908800 3.073790 16 17 18 16 N 0.000000 17 O 1.204695 0.000000 18 O 1.219729 2.164553 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 0.603762 0.301370 -0.499408 2 6 0 -0.427036 -0.659290 -0.018305 3 6 0 -0.030420 -1.890996 0.407552 4 6 0 1.339080 -2.220285 0.483105 5 6 0 2.357842 -1.349652 0.061440 6 6 0 2.022244 -0.109198 -0.377544 7 1 0 2.767602 0.618367 -0.672215 8 1 0 3.393270 -1.652548 0.125546 9 1 0 1.610826 -3.188851 0.886058 10 1 0 -0.765259 -2.630295 0.695755 11 6 0 -1.915507 -0.426414 -0.205105 12 8 0 -2.495399 -1.099036 -1.016398 13 8 0 -2.526017 0.473214 0.546463 14 1 0 -1.886473 0.980830 1.081795 15 1 0 0.431450 0.423834 -1.585398 16 7 0 0.491223 1.758670 0.041157 17 8 0 1.185423 2.574547 -0.509952 18 8 0 -0.250229 1.959372 0.988631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414463 1.0097701 0.6087615 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 695.8770511581 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 0.603762 0.301370 -0.499408 2 C 2 1.9255 1.100 -0.427036 -0.659290 -0.018305 3 C 3 1.9255 1.100 -0.030420 -1.890996 0.407552 4 C 4 1.9255 1.100 1.339080 -2.220285 0.483105 5 C 5 1.9255 1.100 2.357842 -1.349652 0.061440 6 C 6 1.9255 1.100 2.022244 -0.109198 -0.377544 7 H 7 1.4430 1.100 2.767602 0.618367 -0.672215 8 H 8 1.4430 1.100 3.393270 -1.652548 0.125546 9 H 9 1.4430 1.100 1.610826 -3.188851 0.886058 10 H 10 1.4430 1.100 -0.765259 -2.630295 0.695755 11 C 11 1.9255 1.100 -1.915507 -0.426414 -0.205105 12 O 12 1.7500 1.100 -2.495399 -1.099036 -1.016398 13 O 13 1.7500 1.100 -2.526017 0.473214 0.546463 14 H 14 1.4430 1.100 -1.886473 0.980830 1.081795 15 H 15 1.4430 1.100 0.431450 0.423834 -1.585398 16 N 16 1.8300 1.100 0.491223 1.758670 0.041157 17 O 17 1.7500 1.100 1.185423 2.574547 -0.509952 18 O 18 1.7500 1.100 -0.250229 1.959372 0.988631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.000838 -0.000261 0.004905 Ang= 0.57 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= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1358 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1175 371. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862449445 A.U. after 11 cycles NFock= 11 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 0.000658806 -0.000249202 -0.000123535 2 6 0.000166008 0.000037735 0.000025543 3 6 0.000029105 0.000014447 -0.000069847 4 6 0.000015738 -0.000042166 0.000001073 5 6 0.000006912 -0.000017428 0.000027529 6 6 -0.000226992 -0.000036452 0.000157792 7 1 0.000000207 0.000094565 0.000000539 8 1 -0.000005145 -0.000102287 -0.000032747 9 1 0.000010031 0.000020738 -0.000006998 10 1 -0.000021922 0.000028517 0.000013146 11 6 -0.000401017 -0.000074828 0.000036469 12 8 -0.000032112 0.000162363 -0.000085461 13 8 0.000076726 -0.000177381 0.000099755 14 1 0.000003646 0.000136084 -0.000053970 15 1 -0.000145427 0.000092397 0.000011263 16 7 -0.000388255 0.000219944 -0.000047791 17 8 0.000093209 0.000002224 0.000021989 18 8 0.000160481 -0.000109270 0.000025251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658806 RMS 0.000149090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293641 RMS 0.000079347 Search for a local minimum. Step number 21 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 13 14 15 16 17 18 19 20 21 DE= -4.73D-06 DEPred=-4.32D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 5.9698D-01 1.4570D-01 Trust test= 1.09D+00 RLast= 4.86D-02 DXMaxT set to 3.55D-01 ITU= 1 -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00167 0.00353 0.00968 0.01369 0.01867 Eigenvalues --- 0.01887 0.01980 0.02121 0.02255 0.02390 Eigenvalues --- 0.03438 0.04291 0.05808 0.06557 0.06724 Eigenvalues --- 0.07946 0.14954 0.15858 0.16001 0.16069 Eigenvalues --- 0.17624 0.19607 0.20042 0.21712 0.22103 Eigenvalues --- 0.23368 0.25232 0.25456 0.27227 0.30488 Eigenvalues --- 0.30853 0.32899 0.33549 0.35527 0.35628 Eigenvalues --- 0.35902 0.35947 0.36351 0.41471 0.44231 Eigenvalues --- 0.49306 0.50423 0.52965 0.57228 0.64476 Eigenvalues --- 0.98706 0.99300 1.00718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.27113150D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -0.36067 1.11641 0.13060 -0.03568 0.02622 RFO-DIIS coefs: 0.10811 0.01502 0.00000 Iteration 1 RMS(Cart)= 0.00744656 RMS(Int)= 0.00003289 Iteration 2 RMS(Cart)= 0.00005027 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81365 -0.00002 0.00036 -0.00019 0.00016 2.81381 R2 2.80005 -0.00028 -0.00137 -0.00012 -0.00149 2.79857 R3 2.09074 -0.00004 -0.00044 -0.00004 -0.00048 2.09026 R4 2.94494 0.00014 0.00181 0.00049 0.00231 2.94725 R5 2.57430 0.00002 -0.00027 -0.00000 -0.00027 2.57403 R6 2.86882 0.00029 0.00115 -0.00023 0.00093 2.86975 R7 2.66557 0.00005 0.00018 0.00001 0.00019 2.66576 R8 2.04371 0.00001 0.00006 -0.00001 0.00005 2.04376 R9 2.65483 -0.00000 0.00022 -0.00004 0.00019 2.65502 R10 2.04784 0.00001 0.00000 0.00003 0.00003 2.04787 R11 2.56618 -0.00003 -0.00000 0.00004 0.00003 2.56621 R12 2.04227 0.00000 -0.00000 -0.00001 -0.00001 2.04226 R13 2.04557 0.00000 0.00003 0.00002 0.00004 2.04562 R14 2.27309 -0.00017 -0.00033 0.00001 -0.00032 2.27277 R15 2.49766 -0.00011 -0.00038 0.00008 -0.00030 2.49736 R16 1.84504 0.00012 -0.00020 -0.00012 -0.00032 1.84473 R17 2.27654 -0.00003 0.00014 -0.00009 0.00005 2.27659 R18 2.30495 -0.00015 -0.00050 -0.00009 -0.00059 2.30437 A1 2.04588 0.00008 0.00032 0.00007 0.00039 2.04627 A2 1.85539 0.00002 0.00137 0.00026 0.00164 1.85702 A3 2.02781 -0.00019 -0.00373 0.00018 -0.00355 2.02426 A4 1.83433 0.00004 0.00263 0.00005 0.00269 1.83702 A5 1.87519 0.00009 0.00090 -0.00047 0.00044 1.87563 A6 1.79848 -0.00003 -0.00101 -0.00009 -0.00110 1.79738 A7 2.07467 -0.00006 0.00030 0.00004 0.00034 2.07501 A8 2.14131 -0.00015 -0.00318 -0.00006 -0.00324 2.13807 A9 2.05175 0.00021 0.00271 0.00009 0.00280 2.05455 A10 2.10655 -0.00001 -0.00060 -0.00005 -0.00065 2.10589 A11 2.09852 -0.00000 0.00052 0.00011 0.00063 2.09915 A12 2.07812 0.00002 0.00008 -0.00006 0.00003 2.07814 A13 2.14517 -0.00003 0.00036 -0.00001 0.00036 2.14552 A14 2.06239 0.00004 -0.00011 -0.00001 -0.00012 2.06227 A15 2.07563 -0.00001 -0.00025 0.00002 -0.00024 2.07539 A16 2.07591 -0.00001 -0.00027 0.00002 -0.00025 2.07567 A17 2.09818 0.00005 0.00031 -0.00007 0.00024 2.09842 A18 2.10827 -0.00004 -0.00011 0.00004 -0.00007 2.10820 A19 2.11330 0.00003 -0.00005 -0.00006 -0.00011 2.11319 A20 2.03818 -0.00001 0.00015 0.00019 0.00034 2.03852 A21 2.13153 -0.00002 -0.00006 -0.00012 -0.00018 2.13134 A22 2.05996 -0.00003 -0.00073 -0.00025 -0.00098 2.05898 A23 2.07983 0.00011 0.00058 0.00040 0.00098 2.08081 A24 2.14296 -0.00008 0.00018 -0.00015 0.00003 2.14299 A25 1.94238 0.00008 0.00037 0.00029 0.00065 1.94304 A26 2.01863 -0.00001 0.00009 -0.00032 -0.00023 2.01840 A27 2.05694 -0.00014 -0.00064 0.00005 -0.00059 2.05635 A28 2.20708 0.00015 0.00054 0.00028 0.00082 2.20789 D1 -0.08678 -0.00001 0.00360 -0.00008 0.00352 -0.08326 D2 -3.03560 -0.00005 0.00429 -0.00049 0.00380 -3.03180 D3 1.95716 0.00010 0.00815 0.00022 0.00837 1.96553 D4 -0.99166 0.00006 0.00884 -0.00019 0.00865 -0.98301 D5 -2.33723 -0.00003 0.00581 0.00038 0.00619 -2.33104 D6 0.99713 -0.00006 0.00650 -0.00003 0.00647 1.00360 D7 0.08398 0.00006 0.00096 0.00007 0.00102 0.08500 D8 -3.07739 0.00008 0.00315 0.00022 0.00337 -3.07402 D9 -1.97136 -0.00004 -0.00289 -0.00034 -0.00323 -1.97459 D10 1.15045 -0.00002 -0.00070 -0.00019 -0.00088 1.14957 D11 2.40490 -0.00006 -0.00325 -0.00007 -0.00332 2.40159 D12 -0.75647 -0.00004 -0.00105 0.00008 -0.00097 -0.75743 D13 -2.94092 0.00001 -0.00325 -0.00008 -0.00333 -2.94426 D14 0.23364 0.00005 -0.00288 -0.00034 -0.00322 0.23042 D15 1.01168 -0.00002 -0.00126 0.00012 -0.00114 1.01054 D16 -2.09695 0.00002 -0.00088 -0.00014 -0.00102 -2.09797 D17 -0.91998 -0.00008 -0.00408 0.00027 -0.00381 -0.92379 D18 2.25458 -0.00004 -0.00370 0.00001 -0.00370 2.25088 D19 0.07834 -0.00002 -0.00477 -0.00010 -0.00487 0.07347 D20 -3.06638 -0.00003 -0.00369 -0.00018 -0.00387 -3.07026 D21 3.03704 -0.00002 -0.00607 0.00028 -0.00579 3.03125 D22 -0.10768 -0.00003 -0.00499 0.00019 -0.00479 -0.11247 D23 1.87544 -0.00001 -0.01790 0.00026 -0.01764 1.85780 D24 -1.29684 -0.00003 -0.01691 0.00003 -0.01688 -1.31372 D25 -1.07577 -0.00002 -0.01697 -0.00014 -0.01712 -1.09289 D26 2.03514 -0.00004 -0.01598 -0.00037 -0.01636 2.01878 D27 -0.06494 0.00001 0.00143 0.00029 0.00172 -0.06322 D28 3.07563 -0.00001 0.00032 0.00023 0.00055 3.07618 D29 3.07974 0.00002 0.00036 0.00038 0.00074 3.08048 D30 -0.06287 -0.00000 -0.00075 0.00031 -0.00044 -0.06331 D31 0.05901 0.00003 0.00328 -0.00030 0.00298 0.06199 D32 -3.12574 -0.00000 0.00140 -0.00027 0.00114 -3.12461 D33 -3.08156 0.00006 0.00440 -0.00023 0.00417 -3.07739 D34 0.01688 0.00003 0.00252 -0.00020 0.00232 0.01920 D35 -0.06978 -0.00006 -0.00425 0.00012 -0.00413 -0.07391 D36 3.09267 -0.00009 -0.00657 -0.00005 -0.00662 3.08605 D37 3.11523 -0.00004 -0.00238 0.00009 -0.00229 3.11295 D38 -0.00551 -0.00006 -0.00469 -0.00008 -0.00477 -0.01028 D39 0.12861 0.00000 0.00168 -0.00046 0.00122 0.12983 D40 -3.04520 -0.00002 0.00270 -0.00070 0.00201 -3.04319 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.035344 0.001800 NO RMS Displacement 0.007453 0.001200 NO Predicted change in Energy=-4.558680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007750 -0.081918 -0.088142 2 6 0 -0.073531 -0.037624 1.397981 3 6 0 1.078650 0.064549 2.117290 4 6 0 2.321394 0.216295 1.467279 5 6 0 2.459484 0.196826 0.069242 6 6 0 1.344504 0.097973 -0.699621 7 1 0 1.386399 0.129159 -1.780853 8 1 0 3.435592 0.301609 -0.382629 9 1 0 3.204904 0.355724 2.079116 10 1 0 1.051390 0.032151 3.197973 11 6 0 -1.353677 -0.345417 2.154720 12 8 0 -1.424895 -1.393770 2.739844 13 8 0 -2.323214 0.552412 2.174475 14 1 0 -2.128864 1.298072 1.575174 15 1 0 -0.315547 -1.096198 -0.388495 16 7 0 -0.986060 0.843933 -0.854661 17 8 0 -1.066732 0.653131 -2.041438 18 8 0 -1.572166 1.701887 -0.216400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489003 0.000000 3 C 2.456056 1.362118 0.000000 4 C 2.803786 2.409346 1.410658 0.000000 5 C 2.472543 2.869962 2.473601 1.404975 0.000000 6 C 1.480938 2.535576 2.829626 2.379868 1.357978 7 H 2.193284 3.502028 3.910806 3.381149 2.139847 8 H 3.461779 3.949633 3.443976 2.161221 1.080719 9 H 3.887201 3.371470 2.146439 1.083686 2.149533 10 H 3.449746 2.123744 1.081512 2.154559 3.434939 11 C 2.636919 1.518605 2.466918 3.780773 4.379890 12 O 3.430880 2.337929 2.963445 4.271583 4.974989 13 O 3.309865 2.451970 3.437143 4.710147 5.237618 14 H 3.039097 2.457615 3.479024 4.581122 4.953131 15 H 1.106118 2.090609 3.093554 3.481379 3.095519 16 N 1.559619 2.585391 3.701751 4.089571 3.625482 17 O 2.347376 3.645983 4.716366 4.897073 4.134899 18 O 2.386325 2.806783 3.892789 4.494615 4.312888 6 7 8 9 10 6 C 0.000000 7 H 1.082493 0.000000 8 H 2.124759 2.486758 0.000000 9 H 3.353938 4.272898 2.473122 0.000000 10 H 3.909154 4.991027 4.310190 2.448298 0.000000 11 C 3.952724 4.818918 5.458377 4.612806 2.648638 12 O 4.660986 5.537093 6.020672 4.993229 2.893981 13 O 4.681783 5.439209 6.305991 5.532438 3.564571 14 H 4.321945 4.998635 5.982399 5.439766 3.788145 15 H 2.068481 2.517297 4.003118 4.537704 4.000555 16 N 2.451943 2.645240 4.479725 5.139025 4.608040 17 O 2.814735 2.521964 4.811043 5.942583 5.685375 18 O 3.363481 3.697850 5.202504 5.468267 4.618333 11 12 13 14 15 11 C 0.000000 12 O 1.202700 0.000000 13 O 1.321548 2.216809 0.000000 14 H 1.907313 3.016296 0.976188 0.000000 15 H 2.847688 3.332523 3.649309 3.588404 0.000000 16 N 3.256696 4.256802 3.323948 2.723296 2.104996 17 O 4.322867 5.213324 4.400320 3.824129 2.521240 18 O 3.140287 4.283009 2.757109 1.919041 3.072131 16 17 18 16 N 0.000000 17 O 1.204721 0.000000 18 O 1.219419 2.164745 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 0.601064 0.305191 -0.501516 2 6 0 -0.421072 -0.662953 -0.016682 3 6 0 -0.013779 -1.889206 0.414342 4 6 0 1.358699 -2.207238 0.485856 5 6 0 2.369229 -1.330391 0.056994 6 6 0 2.022446 -0.093067 -0.382183 7 1 0 2.761382 0.641166 -0.676575 8 1 0 3.407196 -1.625243 0.117324 9 1 0 1.639685 -3.171620 0.892536 10 1 0 -0.741562 -2.633008 0.708892 11 6 0 -1.911113 -0.440339 -0.207423 12 8 0 -2.480373 -1.107624 -1.030321 13 8 0 -2.533660 0.444305 0.551741 14 1 0 -1.902081 0.952162 1.095920 15 1 0 0.423755 0.429488 -1.586232 16 7 0 0.475601 1.761227 0.043122 17 8 0 1.162865 2.584344 -0.505969 18 8 0 -0.267634 1.952287 0.990793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1420035 1.0089228 0.6097726 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 695.9075234402 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 0.601064 0.305191 -0.501516 2 C 2 1.9255 1.100 -0.421072 -0.662953 -0.016682 3 C 3 1.9255 1.100 -0.013779 -1.889206 0.414342 4 C 4 1.9255 1.100 1.358699 -2.207238 0.485856 5 C 5 1.9255 1.100 2.369229 -1.330391 0.056994 6 C 6 1.9255 1.100 2.022446 -0.093067 -0.382183 7 H 7 1.4430 1.100 2.761382 0.641166 -0.676575 8 H 8 1.4430 1.100 3.407196 -1.625243 0.117324 9 H 9 1.4430 1.100 1.639685 -3.171620 0.892536 10 H 10 1.4430 1.100 -0.741562 -2.633008 0.708892 11 C 11 1.9255 1.100 -1.911113 -0.440339 -0.207423 12 O 12 1.7500 1.100 -2.480373 -1.107624 -1.030321 13 O 13 1.7500 1.100 -2.533660 0.444305 0.551741 14 H 14 1.4430 1.100 -1.902081 0.952162 1.095920 15 H 15 1.4430 1.100 0.423755 0.429488 -1.586232 16 N 16 1.8300 1.100 0.475601 1.761227 0.043122 17 O 17 1.7500 1.100 1.162865 2.584344 -0.505969 18 O 18 1.7500 1.100 -0.267634 1.952287 0.990793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000731 0.000227 -0.004268 Ang= -0.50 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= 7641648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1113 345. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1191 21. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862446292 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000048402 -0.000025053 0.000076894 2 6 -0.000079164 -0.000018672 -0.000057531 3 6 -0.000000178 -0.000006402 0.000006461 4 6 0.000017168 -0.000023633 0.000008876 5 6 -0.000026275 -0.000010651 0.000016175 6 6 0.000008240 0.000004137 0.000002071 7 1 0.000005386 -0.000023991 0.000007477 8 1 0.000002584 -0.000023920 0.000006320 9 1 0.000002223 -0.000029170 0.000006275 10 1 -0.000009958 -0.000002351 0.000006670 11 6 0.000001495 0.000080444 -0.000056376 12 8 -0.000028161 -0.000029969 0.000022868 13 8 0.000009193 -0.000019236 0.000041942 14 1 0.000022179 0.000040395 -0.000032220 15 1 -0.000018703 0.000006954 -0.000006540 16 7 -0.000036053 0.000100050 -0.000032744 17 8 0.000019145 0.000015178 0.000029269 18 8 0.000062476 -0.000034111 -0.000045887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100050 RMS 0.000033882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079722 RMS 0.000018356 Search for a local minimum. Step number 22 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 13 14 15 16 17 18 19 20 21 22 DE= 3.15D-06 DEPred=-4.56D-06 R=-6.92D-01 Trust test=-6.92D-01 RLast= 4.22D-02 DXMaxT set to 1.77D-01 ITU= -1 1 -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00195 0.00356 0.00943 0.01410 0.01878 Eigenvalues --- 0.01894 0.01957 0.02109 0.02265 0.02368 Eigenvalues --- 0.03361 0.04376 0.05758 0.06544 0.06634 Eigenvalues --- 0.07996 0.15059 0.15895 0.16009 0.16065 Eigenvalues --- 0.17586 0.19470 0.20006 0.21668 0.22070 Eigenvalues --- 0.23300 0.24516 0.25446 0.27128 0.30276 Eigenvalues --- 0.30929 0.32917 0.33621 0.35518 0.35636 Eigenvalues --- 0.35904 0.35948 0.36170 0.41478 0.44118 Eigenvalues --- 0.49664 0.52697 0.53136 0.57319 0.64585 Eigenvalues --- 0.97985 0.98863 1.01941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.08699529D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16714 0.48226 0.00000 0.00000 0.35060 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00196115 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81381 -0.00003 -0.00021 -0.00004 -0.00025 2.81356 R2 2.79857 -0.00001 0.00095 -0.00099 -0.00004 2.79853 R3 2.09026 0.00000 0.00040 -0.00049 -0.00009 2.09017 R4 2.94725 0.00004 -0.00241 0.00288 0.00048 2.94773 R5 2.57403 0.00003 0.00034 -0.00032 0.00002 2.57405 R6 2.86975 -0.00002 -0.00035 -0.00002 -0.00037 2.86938 R7 2.66576 0.00001 -0.00013 0.00016 0.00004 2.66579 R8 2.04376 0.00000 -0.00002 0.00004 0.00002 2.04378 R9 2.65502 -0.00001 -0.00009 0.00011 0.00002 2.65504 R10 2.04787 0.00000 -0.00000 0.00001 0.00001 2.04788 R11 2.56621 -0.00002 -0.00020 0.00018 -0.00003 2.56618 R12 2.04226 0.00000 0.00002 -0.00002 -0.00000 2.04226 R13 2.04562 -0.00000 -0.00003 0.00002 -0.00001 2.04560 R14 2.27277 0.00005 0.00022 -0.00018 0.00004 2.27281 R15 2.49736 -0.00004 0.00004 -0.00001 0.00002 2.49739 R16 1.84473 0.00003 0.00064 -0.00078 -0.00014 1.84459 R17 2.27659 -0.00003 0.00003 -0.00005 -0.00002 2.27657 R18 2.30437 -0.00008 0.00042 -0.00062 -0.00020 2.30417 A1 2.04627 0.00001 -0.00018 0.00022 0.00004 2.04631 A2 1.85702 -0.00001 -0.00154 0.00199 0.00045 1.85747 A3 2.02426 0.00003 0.00230 -0.00278 -0.00048 2.02378 A4 1.83702 0.00001 -0.00155 0.00184 0.00030 1.83732 A5 1.87563 -0.00004 -0.00042 0.00020 -0.00021 1.87542 A6 1.79738 0.00000 0.00112 -0.00110 0.00002 1.79740 A7 2.07501 -0.00002 -0.00043 0.00059 0.00017 2.07518 A8 2.13807 0.00005 0.00253 -0.00297 -0.00043 2.13764 A9 2.05455 -0.00003 -0.00187 0.00217 0.00031 2.05485 A10 2.10589 0.00001 0.00065 -0.00082 -0.00017 2.10572 A11 2.09915 -0.00000 -0.00060 0.00082 0.00022 2.09936 A12 2.07814 -0.00001 -0.00006 0.00001 -0.00005 2.07809 A13 2.14552 -0.00001 -0.00045 0.00048 0.00003 2.14556 A14 2.06227 0.00001 0.00021 -0.00017 0.00003 2.06230 A15 2.07539 0.00000 0.00024 -0.00031 -0.00007 2.07532 A16 2.07567 0.00001 0.00025 -0.00021 0.00004 2.07571 A17 2.09842 0.00000 0.00000 -0.00007 -0.00006 2.09836 A18 2.10820 -0.00001 -0.00021 0.00023 0.00003 2.10823 A19 2.11319 0.00000 0.00013 -0.00019 -0.00006 2.11313 A20 2.03852 -0.00001 -0.00050 0.00056 0.00006 2.03857 A21 2.13134 0.00000 0.00035 -0.00034 0.00000 2.13135 A22 2.05898 -0.00000 0.00094 -0.00101 -0.00007 2.05891 A23 2.08081 0.00001 -0.00092 0.00093 0.00001 2.08082 A24 2.14299 -0.00001 -0.00006 0.00011 0.00005 2.14304 A25 1.94304 -0.00002 -0.00057 0.00050 -0.00007 1.94297 A26 2.01840 -0.00001 0.00026 -0.00027 -0.00001 2.01839 A27 2.05635 -0.00000 0.00032 -0.00048 -0.00016 2.05619 A28 2.20789 0.00001 -0.00059 0.00076 0.00018 2.20807 D1 -0.08326 0.00000 -0.00201 0.00255 0.00054 -0.08272 D2 -3.03180 0.00000 -0.00328 0.00354 0.00026 -3.03154 D3 1.96553 0.00001 -0.00521 0.00648 0.00127 1.96680 D4 -0.98301 0.00001 -0.00648 0.00747 0.00099 -0.98202 D5 -2.33104 0.00002 -0.00361 0.00494 0.00133 -2.32971 D6 1.00360 0.00003 -0.00488 0.00593 0.00105 1.00465 D7 0.08500 -0.00001 -0.00120 0.00068 -0.00052 0.08447 D8 -3.07402 -0.00001 -0.00244 0.00196 -0.00048 -3.07450 D9 -1.97459 -0.00000 0.00197 -0.00330 -0.00133 -1.97592 D10 1.14957 -0.00001 0.00074 -0.00202 -0.00128 1.14829 D11 2.40159 0.00001 0.00154 -0.00294 -0.00140 2.40019 D12 -0.75743 0.00000 0.00031 -0.00166 -0.00135 -0.75878 D13 -2.94426 0.00000 0.00294 -0.00258 0.00037 -2.94389 D14 0.23042 0.00000 0.00303 -0.00275 0.00028 0.23070 D15 1.01054 -0.00000 0.00154 -0.00059 0.00095 1.01149 D16 -2.09797 0.00000 0.00163 -0.00077 0.00086 -2.09711 D17 -0.92379 0.00000 0.00293 -0.00225 0.00069 -0.92310 D18 2.25088 0.00001 0.00302 -0.00242 0.00060 2.25148 D19 0.07347 0.00000 0.00321 -0.00362 -0.00041 0.07305 D20 -3.07026 -0.00000 0.00216 -0.00272 -0.00056 -3.07082 D21 3.03125 0.00001 0.00490 -0.00513 -0.00023 3.03102 D22 -0.11247 0.00000 0.00384 -0.00422 -0.00038 -0.11285 D23 1.85780 -0.00000 0.01314 -0.01771 -0.00457 1.85322 D24 -1.31372 -0.00002 0.01191 -0.01673 -0.00482 -1.31854 D25 -1.09289 0.00000 0.01174 -0.01658 -0.00484 -1.09773 D26 2.01878 -0.00002 0.01051 -0.01559 -0.00508 2.01370 D27 -0.06322 -0.00000 -0.00124 0.00148 0.00024 -0.06298 D28 3.07618 -0.00000 -0.00069 0.00087 0.00018 3.07636 D29 3.08048 0.00001 -0.00020 0.00059 0.00039 3.08086 D30 -0.06331 0.00000 0.00035 -0.00002 0.00033 -0.06298 D31 0.06199 -0.00000 -0.00209 0.00190 -0.00019 0.06180 D32 -3.12461 -0.00000 -0.00080 0.00072 -0.00008 -3.12468 D33 -3.07739 -0.00000 -0.00265 0.00252 -0.00013 -3.07752 D34 0.01920 0.00000 -0.00136 0.00133 -0.00002 0.01918 D35 -0.07391 0.00001 0.00317 -0.00282 0.00035 -0.07356 D36 3.08605 0.00001 0.00447 -0.00418 0.00030 3.08635 D37 3.11295 0.00000 0.00186 -0.00162 0.00024 3.11319 D38 -0.01028 0.00001 0.00317 -0.00298 0.00019 -0.01009 D39 0.12983 0.00001 0.00059 0.00086 0.00145 0.13128 D40 -3.04319 -0.00001 -0.00068 0.00188 0.00119 -3.04200 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009092 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-8.631430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007814 -0.082907 -0.088349 2 6 0 -0.073721 -0.038012 1.397611 3 6 0 1.078158 0.065364 2.117249 4 6 0 2.320955 0.217282 1.467334 5 6 0 2.459321 0.197049 0.069326 6 6 0 1.344590 0.097022 -0.699722 7 1 0 1.386736 0.127309 -1.780965 8 1 0 3.435488 0.302078 -0.382360 9 1 0 3.204322 0.357526 2.079197 10 1 0 1.050755 0.033966 3.197968 11 6 0 -1.353985 -0.346169 2.153609 12 8 0 -1.426787 -1.396494 2.735033 13 8 0 -2.321829 0.553412 2.177122 14 1 0 -2.126876 1.300228 1.579580 15 1 0 -0.315851 -1.096979 -0.388840 16 7 0 -0.985765 0.843611 -0.854875 17 8 0 -1.067021 0.652522 -2.041554 18 8 0 -1.570922 1.701986 -0.216508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488873 0.000000 3 C 2.456071 1.362128 0.000000 4 C 2.803727 2.409255 1.410678 0.000000 5 C 2.472473 2.869825 2.473649 1.404984 0.000000 6 C 1.480918 2.535478 2.829720 2.379892 1.357964 7 H 2.193300 3.501944 3.910899 3.381169 2.139831 8 H 3.461734 3.949494 3.443992 2.161190 1.080719 9 H 3.887145 3.371436 2.146481 1.083689 2.149502 10 H 3.449821 2.123891 1.081521 2.154554 3.434974 11 C 2.636320 1.518410 2.466983 3.780692 4.379569 12 O 3.428568 2.337725 2.965373 4.272809 4.974656 13 O 3.311268 2.451817 3.435358 4.708739 5.237288 14 H 3.041702 2.457528 3.476525 4.579145 4.952885 15 H 1.106072 2.090800 3.094315 3.482156 3.096127 16 N 1.559870 2.585106 3.701212 4.088929 3.625025 17 O 2.347580 3.645728 4.716163 4.896949 4.135016 18 O 2.386352 2.806169 3.891347 4.492925 4.311542 6 7 8 9 10 6 C 0.000000 7 H 1.082488 0.000000 8 H 2.124764 2.486770 0.000000 9 H 3.353932 4.272876 2.473009 0.000000 10 H 3.909258 4.991128 4.310171 2.448303 0.000000 11 C 3.952243 4.818362 5.458059 4.612905 2.649144 12 O 4.659255 5.534630 6.020382 4.995385 2.898057 13 O 4.682643 5.440723 6.305617 5.530489 3.561779 14 H 4.323656 5.001447 5.982090 5.436909 3.784170 15 H 2.068658 2.517080 4.003741 4.538547 4.001479 16 N 2.451942 2.645656 4.479286 5.138277 4.607436 17 O 2.815130 2.522832 4.811270 5.942388 5.685083 18 O 3.362977 3.697956 5.201094 5.466332 4.616722 11 12 13 14 15 11 C 0.000000 12 O 1.202721 0.000000 13 O 1.321560 2.216867 0.000000 14 H 1.907221 3.016207 0.976113 0.000000 15 H 2.847014 3.329035 3.651287 3.591809 0.000000 16 N 3.256092 4.254411 3.326001 2.727124 2.105199 17 O 4.321935 5.209960 4.402453 3.828241 2.521204 18 O 3.139977 4.281700 2.759085 1.922610 3.072313 16 17 18 16 N 0.000000 17 O 1.204709 0.000000 18 O 1.219315 2.164737 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 0.600731 0.305316 -0.502176 2 6 0 -0.420803 -0.663066 -0.016947 3 6 0 -0.013050 -1.888885 0.414907 4 6 0 1.359614 -2.206225 0.486329 5 6 0 2.369682 -1.329131 0.056855 6 6 0 2.022304 -0.092263 -0.383091 7 1 0 2.760867 0.642036 -0.678233 8 1 0 3.407778 -1.623519 0.117248 9 1 0 1.641177 -3.170243 0.893481 10 1 0 -0.740377 -2.632805 0.710316 11 6 0 -1.910650 -0.440741 -0.207987 12 8 0 -2.478696 -1.105089 -1.034123 13 8 0 -2.534523 0.440146 0.554471 14 1 0 -1.903687 0.946930 1.100377 15 1 0 0.423031 0.430195 -1.586715 16 7 0 0.474805 1.761188 0.043512 17 8 0 1.160992 2.585059 -0.505768 18 8 0 -0.267697 1.951017 0.991870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421018 1.0086568 0.6100746 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 695.9148773884 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 0.600731 0.305316 -0.502176 2 C 2 1.9255 1.100 -0.420803 -0.663066 -0.016947 3 C 3 1.9255 1.100 -0.013050 -1.888885 0.414907 4 C 4 1.9255 1.100 1.359614 -2.206225 0.486329 5 C 5 1.9255 1.100 2.369682 -1.329131 0.056855 6 C 6 1.9255 1.100 2.022304 -0.092263 -0.383091 7 H 7 1.4430 1.100 2.760867 0.642036 -0.678233 8 H 8 1.4430 1.100 3.407778 -1.623519 0.117248 9 H 9 1.4430 1.100 1.641177 -3.170243 0.893481 10 H 10 1.4430 1.100 -0.740377 -2.632805 0.710316 11 C 11 1.9255 1.100 -1.910650 -0.440741 -0.207987 12 O 12 1.7500 1.100 -2.478696 -1.105089 -1.034123 13 O 13 1.7500 1.100 -2.534523 0.440146 0.554471 14 H 14 1.4430 1.100 -1.903687 0.946930 1.100377 15 H 15 1.4430 1.100 0.423031 0.430195 -1.586715 16 N 16 1.8300 1.100 0.474805 1.761188 0.043512 17 O 17 1.7500 1.100 1.160992 2.585059 -0.505768 18 O 18 1.7500 1.100 -0.267697 1.951017 0.991870 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000237 0.000013 -0.000240 Ang= -0.04 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= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1111 350. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1109 362. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862446041 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000030215 -0.000009677 -0.000005242 2 6 -0.000013429 0.000003170 -0.000021618 3 6 0.000015261 0.000002481 -0.000002872 4 6 0.000005687 -0.000019956 0.000017865 5 6 -0.000013761 -0.000016330 0.000005585 6 6 0.000022673 -0.000002711 0.000013093 7 1 0.000000947 -0.000012029 0.000003874 8 1 0.000003286 -0.000029018 0.000004901 9 1 -0.000003886 -0.000027941 0.000011149 10 1 -0.000018886 -0.000012716 -0.000000856 11 6 -0.000026939 0.000023758 0.000003071 12 8 -0.000031319 0.000012993 0.000002793 13 8 -0.000001015 -0.000027535 0.000009419 14 1 0.000007550 0.000067109 -0.000037388 15 1 -0.000020800 0.000010759 -0.000000912 16 7 -0.000001105 0.000031506 -0.000000939 17 8 0.000020042 0.000008336 -0.000006929 18 8 0.000025481 -0.000002200 0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067109 RMS 0.000018435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052437 RMS 0.000010322 Search for a local minimum. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 DE= 2.50D-07 DEPred=-8.63D-08 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.08D-02 DXMaxT set to 8.87D-02 ITU= -1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00224 0.00369 0.00920 0.01324 0.01879 Eigenvalues --- 0.01897 0.02011 0.02118 0.02269 0.02399 Eigenvalues --- 0.03422 0.04290 0.05580 0.06557 0.06740 Eigenvalues --- 0.07930 0.14782 0.15980 0.16044 0.16090 Eigenvalues --- 0.17144 0.18680 0.20627 0.21584 0.21950 Eigenvalues --- 0.23166 0.23648 0.25467 0.27323 0.30492 Eigenvalues --- 0.31091 0.32946 0.33544 0.35521 0.35608 Eigenvalues --- 0.35906 0.35950 0.36064 0.41515 0.44114 Eigenvalues --- 0.49661 0.52602 0.54384 0.57313 0.66214 Eigenvalues --- 0.95196 0.98921 1.01503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.80717157D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20615 0.00000 0.47109 0.00000 0.00000 En-DIIS coefs: 0.32276 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00650764 RMS(Int)= 0.00002699 Iteration 2 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81356 -0.00002 -0.00000 0.00000 -0.00000 2.81356 R2 2.79853 -0.00001 0.00094 0.00000 0.00094 2.79947 R3 2.09017 -0.00000 0.00045 0.00000 0.00045 2.09062 R4 2.94773 -0.00001 -0.00265 0.00000 -0.00265 2.94507 R5 2.57405 0.00001 0.00031 0.00000 0.00031 2.57436 R6 2.86938 0.00002 -0.00005 0.00000 -0.00005 2.86933 R7 2.66579 0.00000 -0.00015 0.00000 -0.00015 2.66564 R8 2.04378 -0.00000 -0.00004 0.00000 -0.00004 2.04374 R9 2.65504 0.00001 -0.00010 0.00000 -0.00010 2.65494 R10 2.04788 -0.00000 -0.00001 0.00000 -0.00001 2.04787 R11 2.56618 -0.00001 -0.00017 0.00000 -0.00017 2.56601 R12 2.04226 0.00000 0.00002 0.00000 0.00002 2.04228 R13 2.04560 -0.00000 -0.00002 0.00000 -0.00002 2.04559 R14 2.27281 0.00001 0.00018 0.00000 0.00018 2.27300 R15 2.49739 -0.00001 0.00002 0.00000 0.00002 2.49741 R16 1.84459 0.00005 0.00071 0.00000 0.00071 1.84529 R17 2.27657 0.00000 0.00004 0.00000 0.00004 2.27662 R18 2.30417 -0.00001 0.00056 0.00000 0.00056 2.30473 A1 2.04631 0.00001 -0.00021 0.00000 -0.00020 2.04611 A2 1.85747 0.00000 -0.00182 0.00000 -0.00182 1.85565 A3 2.02378 -0.00003 0.00260 0.00000 0.00260 2.02638 A4 1.83732 0.00000 -0.00173 0.00000 -0.00173 1.83559 A5 1.87542 0.00001 -0.00023 0.00000 -0.00023 1.87519 A6 1.79740 0.00000 0.00105 0.00000 0.00105 1.79845 A7 2.07518 -0.00001 -0.00053 0.00000 -0.00053 2.07464 A8 2.13764 -0.00000 0.00276 0.00000 0.00276 2.14040 A9 2.05485 0.00001 -0.00204 0.00000 -0.00204 2.05282 A10 2.10572 0.00001 0.00075 0.00000 0.00075 2.10648 A11 2.09936 -0.00001 -0.00074 0.00000 -0.00074 2.09862 A12 2.07809 0.00001 -0.00001 0.00000 -0.00001 2.07808 A13 2.14556 -0.00001 -0.00045 0.00000 -0.00045 2.14511 A14 2.06230 0.00000 0.00017 0.00000 0.00017 2.06247 A15 2.07532 0.00000 0.00028 0.00000 0.00028 2.07561 A16 2.07571 0.00000 0.00021 0.00000 0.00021 2.07592 A17 2.09836 0.00001 0.00005 0.00000 0.00005 2.09841 A18 2.10823 -0.00001 -0.00021 0.00000 -0.00021 2.10802 A19 2.11313 0.00000 0.00017 0.00000 0.00017 2.11330 A20 2.03857 -0.00001 -0.00051 0.00000 -0.00051 2.03806 A21 2.13135 0.00001 0.00032 0.00000 0.00032 2.13167 A22 2.05891 0.00001 0.00095 0.00000 0.00095 2.05986 A23 2.08082 0.00000 -0.00088 0.00000 -0.00088 2.07994 A24 2.14304 -0.00001 -0.00009 0.00000 -0.00009 2.14294 A25 1.94297 0.00002 -0.00049 0.00000 -0.00049 1.94248 A26 2.01839 0.00000 0.00026 0.00000 0.00026 2.01864 A27 2.05619 -0.00002 0.00044 0.00000 0.00044 2.05663 A28 2.20807 0.00002 -0.00070 0.00000 -0.00070 2.20737 D1 -0.08272 -0.00000 -0.00237 0.00000 -0.00237 -0.08509 D2 -3.03154 -0.00001 -0.00333 0.00000 -0.00333 -3.03487 D3 1.96680 0.00001 -0.00603 0.00000 -0.00603 1.96077 D4 -0.98202 0.00000 -0.00698 0.00000 -0.00698 -0.98901 D5 -2.32971 -0.00000 -0.00455 0.00000 -0.00455 -2.33426 D6 1.00465 -0.00001 -0.00550 0.00000 -0.00550 0.99915 D7 0.08447 0.00001 -0.00072 0.00000 -0.00072 0.08375 D8 -3.07450 0.00001 -0.00196 0.00000 -0.00196 -3.07646 D9 -1.97592 -0.00001 0.00296 0.00000 0.00296 -1.97296 D10 1.14829 -0.00000 0.00172 0.00000 0.00172 1.15001 D11 2.40019 -0.00001 0.00262 0.00000 0.00262 2.40281 D12 -0.75878 -0.00001 0.00138 0.00000 0.00138 -0.75740 D13 -2.94389 0.00000 0.00251 0.00000 0.00251 -2.94138 D14 0.23070 -0.00000 0.00265 0.00000 0.00265 0.23335 D15 1.01149 0.00000 0.00070 0.00000 0.00070 1.01219 D16 -2.09711 -0.00000 0.00084 0.00000 0.00084 -2.09626 D17 -0.92310 -0.00001 0.00226 0.00000 0.00226 -0.92085 D18 2.25148 -0.00001 0.00240 0.00000 0.00240 2.25389 D19 0.07305 -0.00000 0.00342 0.00000 0.00341 0.07647 D20 -3.07082 0.00000 0.00254 0.00000 0.00254 -3.06828 D21 3.03102 0.00000 0.00485 0.00000 0.00485 3.03587 D22 -0.11285 0.00000 0.00397 0.00000 0.00397 -0.10888 D23 1.85322 0.00001 0.01620 0.00000 0.01620 1.86943 D24 -1.31854 0.00001 0.01525 0.00000 0.01525 -1.30329 D25 -1.09773 0.00000 0.01511 0.00000 0.01511 -1.08262 D26 2.01370 0.00001 0.01415 0.00000 0.01415 2.02786 D27 -0.06298 0.00000 -0.00138 0.00000 -0.00138 -0.06436 D28 3.07636 0.00000 -0.00079 0.00000 -0.00079 3.07557 D29 3.08086 0.00000 -0.00051 0.00000 -0.00051 3.08035 D30 -0.06298 -0.00000 0.00007 0.00000 0.00007 -0.06291 D31 0.06180 -0.00000 -0.00186 0.00000 -0.00186 0.05995 D32 -3.12468 -0.00000 -0.00071 0.00000 -0.00071 -3.12539 D33 -3.07752 0.00000 -0.00245 0.00000 -0.00245 -3.07997 D34 0.01918 -0.00000 -0.00129 0.00000 -0.00129 0.01788 D35 -0.07356 -0.00000 0.00275 0.00000 0.00275 -0.07081 D36 3.08635 -0.00000 0.00406 0.00000 0.00406 3.09041 D37 3.11319 -0.00000 0.00159 0.00000 0.00159 3.11477 D38 -0.01009 -0.00000 0.00290 0.00000 0.00290 -0.00719 D39 0.13128 -0.00000 -0.00064 0.00000 -0.00064 0.13064 D40 -3.04200 0.00000 -0.00163 0.00000 -0.00163 -3.04363 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.031904 0.001800 NO RMS Displacement 0.006505 0.001200 NO Predicted change in Energy=-2.231142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006943 -0.080297 -0.087877 2 6 0 -0.073862 -0.038688 1.398217 3 6 0 1.079105 0.059958 2.117085 4 6 0 2.321673 0.214201 1.467454 5 6 0 2.458981 0.199540 0.069325 6 6 0 1.344046 0.100705 -0.699425 7 1 0 1.385578 0.131477 -1.780667 8 1 0 3.434747 0.306776 -0.382734 9 1 0 3.205435 0.351185 2.079475 10 1 0 1.052088 0.023686 3.197641 11 6 0 -1.352926 -0.343368 2.157593 12 8 0 -1.422341 -1.386791 2.751916 13 8 0 -2.323624 0.553368 2.170413 14 1 0 -2.130039 1.294242 1.564477 15 1 0 -0.313838 -1.095546 -0.388367 16 7 0 -0.986403 0.843820 -0.854746 17 8 0 -1.067891 0.651426 -2.041222 18 8 0 -1.572289 1.703099 -0.217701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488872 0.000000 3 C 2.455822 1.362290 0.000000 4 C 2.804239 2.409841 1.410597 0.000000 5 C 2.472957 2.870192 2.473229 1.404931 0.000000 6 C 1.481418 2.535744 2.829237 2.379915 1.357875 7 H 2.193404 3.502032 3.910436 3.381332 2.139930 8 H 3.462168 3.949870 3.443699 2.161180 1.080729 9 H 3.887666 3.371929 2.146511 1.083684 2.149626 10 H 3.449314 2.123577 1.081502 2.154458 3.434622 11 C 2.638292 1.518382 2.465581 3.780192 4.380211 12 O 3.437179 2.338434 2.958601 4.269737 4.977690 13 O 3.306501 2.451172 3.438729 4.710410 5.235750 14 H 3.030895 2.456055 3.482447 4.581882 4.949036 15 H 1.106311 2.089598 3.090755 3.479285 3.094391 16 N 1.558466 2.586000 3.703044 4.090525 3.624869 17 O 2.346538 3.646107 4.717090 4.898072 4.134905 18 O 2.385651 2.808968 3.896284 4.496610 4.312101 6 7 8 9 10 6 C 0.000000 7 H 1.082477 0.000000 8 H 2.124568 2.486773 0.000000 9 H 3.354071 4.273271 2.473262 0.000000 10 H 3.908745 4.990629 4.310022 2.448358 0.000000 11 C 3.953911 4.820246 5.458733 4.611633 2.645850 12 O 4.666615 5.543812 6.023745 4.988892 2.882865 13 O 4.678961 5.435734 6.303824 5.533502 3.568079 14 H 4.314980 4.990148 5.977756 5.442597 3.795717 15 H 2.067935 2.516366 4.002303 4.535257 3.997234 16 N 2.450987 2.644061 4.478591 5.140413 4.609761 17 O 2.814455 2.521458 4.810730 5.944039 5.686304 18 O 3.362252 3.696192 5.200709 5.470954 4.623023 11 12 13 14 15 11 C 0.000000 12 O 1.202817 0.000000 13 O 1.321572 2.216906 0.000000 14 H 1.907212 3.016419 0.976487 0.000000 15 H 2.850857 3.342899 3.647672 3.580960 0.000000 16 N 3.258518 4.263059 3.320257 2.713563 2.104992 17 O 4.324454 5.220549 4.395947 3.813454 2.520404 18 O 3.142955 4.288185 2.754900 1.911650 3.073311 16 17 18 16 N 0.000000 17 O 1.204733 0.000000 18 O 1.219611 2.164639 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 0.602985 0.302520 -0.500666 2 6 0 -0.425279 -0.660269 -0.018537 3 6 0 -0.025317 -1.890147 0.409561 4 6 0 1.345090 -2.216028 0.484198 5 6 0 2.361290 -1.343545 0.060002 6 6 0 2.022286 -0.104319 -0.379565 7 1 0 2.765538 0.625402 -0.674254 8 1 0 3.397584 -1.643701 0.123076 9 1 0 1.619705 -3.183032 0.888995 10 1 0 -0.758035 -2.630582 0.700297 11 6 0 -1.914356 -0.430155 -0.206104 12 8 0 -2.491409 -1.100237 -1.021439 13 8 0 -2.528225 0.463739 0.549324 14 1 0 -1.890606 0.971528 1.087023 15 1 0 0.428740 0.425792 -1.586192 16 7 0 0.486613 1.758862 0.041864 17 8 0 1.178156 2.577461 -0.508633 18 8 0 -0.254699 1.955813 0.990082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419773 1.0093032 0.6092345 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 695.9144238366 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 0.602985 0.302520 -0.500666 2 C 2 1.9255 1.100 -0.425279 -0.660269 -0.018537 3 C 3 1.9255 1.100 -0.025317 -1.890147 0.409561 4 C 4 1.9255 1.100 1.345090 -2.216028 0.484198 5 C 5 1.9255 1.100 2.361290 -1.343545 0.060002 6 C 6 1.9255 1.100 2.022286 -0.104319 -0.379565 7 H 7 1.4430 1.100 2.765538 0.625402 -0.674254 8 H 8 1.4430 1.100 3.397584 -1.643701 0.123076 9 H 9 1.4430 1.100 1.619705 -3.183032 0.888995 10 H 10 1.4430 1.100 -0.758035 -2.630582 0.700297 11 C 11 1.9255 1.100 -1.914356 -0.430155 -0.206104 12 O 12 1.7500 1.100 -2.491409 -1.100237 -1.021439 13 O 13 1.7500 1.100 -2.528225 0.463739 0.549324 14 H 14 1.4430 1.100 -1.890606 0.971528 1.087023 15 H 15 1.4430 1.100 0.428740 0.425792 -1.586192 16 N 16 1.8300 1.100 0.486613 1.758862 0.041864 17 O 17 1.7500 1.100 1.178156 2.577461 -0.508633 18 O 18 1.7500 1.100 -0.254699 1.955813 0.990082 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.000642 -0.000231 0.003236 Ang= 0.38 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= 7670403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1363 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1190 21. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862449905 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000426896 -0.000270402 -0.000013179 2 6 0.000164118 0.000075212 0.000074262 3 6 -0.000041401 -0.000012069 -0.000003881 4 6 -0.000026641 -0.000026487 -0.000027511 5 6 0.000081008 -0.000025454 0.000023403 6 6 -0.000201997 -0.000027679 0.000066866 7 1 0.000026849 0.000054632 0.000003480 8 1 0.000006219 -0.000076328 0.000004184 9 1 -0.000002867 -0.000003604 -0.000004296 10 1 -0.000013206 0.000005673 0.000009318 11 6 -0.000182393 -0.000055694 0.000044847 12 8 0.000000224 0.000095879 -0.000080977 13 8 0.000026319 0.000030583 -0.000056351 14 1 -0.000020465 -0.000002084 0.000064888 15 1 -0.000081747 0.000085329 -0.000025382 16 7 -0.000300194 0.000162318 -0.000126971 17 8 0.000058677 0.000023349 0.000043846 18 8 0.000080601 -0.000033173 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426896 RMS 0.000104145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220368 RMS 0.000049346 Search for a local minimum. Step number 24 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.86D-06 DEPred=-2.23D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 1.4925D-01 1.0719D-01 Trust test= 1.73D+00 RLast= 3.57D-02 DXMaxT set to 1.07D-01 ITU= 1 -1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00203 0.00353 0.00910 0.01266 0.01877 Eigenvalues --- 0.01915 0.02051 0.02122 0.02284 0.02403 Eigenvalues --- 0.03403 0.04072 0.05590 0.06498 0.06630 Eigenvalues --- 0.07946 0.15062 0.15872 0.16027 0.16136 Eigenvalues --- 0.17093 0.18797 0.20495 0.21675 0.21742 Eigenvalues --- 0.22981 0.23466 0.25640 0.27597 0.30185 Eigenvalues --- 0.31052 0.32875 0.33640 0.35539 0.35607 Eigenvalues --- 0.35900 0.35957 0.36214 0.41542 0.44119 Eigenvalues --- 0.49401 0.51116 0.52785 0.57279 0.63979 Eigenvalues --- 0.94583 0.98829 1.01518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.67418957D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11822 0.58221 0.47628 -0.10974 -0.06697 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00591250 RMS(Int)= 0.00002166 Iteration 2 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81356 0.00004 0.00009 -0.00008 0.00000 2.81356 R2 2.79947 -0.00015 -0.00097 -0.00000 -0.00098 2.79850 R3 2.09062 -0.00004 -0.00043 -0.00001 -0.00043 2.09019 R4 2.94507 0.00022 0.00249 0.00015 0.00265 2.94772 R5 2.57436 -0.00005 -0.00030 0.00003 -0.00027 2.57408 R6 2.86933 0.00013 0.00024 -0.00006 0.00018 2.86951 R7 2.66564 0.00002 0.00014 0.00001 0.00016 2.66580 R8 2.04374 0.00001 0.00003 -0.00000 0.00003 2.04377 R9 2.65494 -0.00001 0.00010 -0.00001 0.00009 2.65503 R10 2.04787 -0.00000 0.00001 -0.00000 0.00001 2.04788 R11 2.56601 0.00004 0.00017 -0.00002 0.00015 2.56616 R12 2.04228 -0.00000 -0.00002 0.00000 -0.00002 2.04227 R13 2.04559 0.00000 0.00003 -0.00001 0.00002 2.04560 R14 2.27300 -0.00011 -0.00020 0.00004 -0.00016 2.27283 R15 2.49741 -0.00001 -0.00005 -0.00002 -0.00007 2.49734 R16 1.84529 -0.00007 -0.00063 0.00006 -0.00058 1.84472 R17 2.27662 -0.00005 -0.00003 -0.00003 -0.00006 2.27655 R18 2.30473 -0.00007 -0.00050 -0.00005 -0.00055 2.30418 A1 2.04611 0.00002 0.00021 0.00002 0.00023 2.04634 A2 1.85565 0.00004 0.00165 0.00007 0.00173 1.85738 A3 2.02638 -0.00009 -0.00249 -0.00002 -0.00251 2.02387 A4 1.83559 0.00001 0.00170 0.00010 0.00180 1.83739 A5 1.87519 0.00007 0.00030 -0.00010 0.00019 1.87538 A6 1.79845 -0.00004 -0.00106 -0.00006 -0.00112 1.79733 A7 2.07464 0.00001 0.00046 -0.00002 0.00044 2.07508 A8 2.14040 -0.00010 -0.00263 0.00010 -0.00253 2.13787 A9 2.05282 0.00009 0.00199 -0.00007 0.00192 2.05473 A10 2.10648 -0.00004 -0.00068 0.00002 -0.00066 2.10581 A11 2.09862 0.00002 0.00066 -0.00004 0.00062 2.09925 A12 2.07808 0.00002 0.00002 0.00002 0.00004 2.07812 A13 2.14511 0.00002 0.00043 -0.00004 0.00039 2.14550 A14 2.06247 0.00000 -0.00017 0.00003 -0.00014 2.06233 A15 2.07561 -0.00002 -0.00025 0.00000 -0.00025 2.07535 A16 2.07592 -0.00002 -0.00022 0.00002 -0.00020 2.07571 A17 2.09841 0.00002 -0.00001 0.00002 0.00001 2.09842 A18 2.10802 0.00001 0.00018 -0.00003 0.00015 2.10817 A19 2.11330 0.00001 -0.00015 0.00000 -0.00014 2.11316 A20 2.03806 0.00002 0.00049 -0.00002 0.00047 2.03853 A21 2.13167 -0.00003 -0.00032 0.00001 -0.00031 2.13136 A22 2.05986 -0.00007 -0.00093 0.00001 -0.00092 2.05894 A23 2.07994 0.00009 0.00091 0.00002 0.00093 2.08087 A24 2.14294 -0.00002 0.00004 -0.00003 0.00002 2.14296 A25 1.94248 0.00006 0.00052 0.00002 0.00054 1.94302 A26 2.01864 -0.00001 -0.00025 -0.00001 -0.00026 2.01838 A27 2.05663 -0.00005 -0.00040 -0.00003 -0.00043 2.05620 A28 2.20737 0.00006 0.00065 0.00004 0.00069 2.20806 D1 -0.08509 -0.00001 0.00230 0.00004 0.00233 -0.08275 D2 -3.03487 -0.00001 0.00320 -0.00001 0.00319 -3.03168 D3 1.96077 0.00004 0.00580 0.00023 0.00603 1.96680 D4 -0.98901 0.00004 0.00670 0.00018 0.00688 -0.98212 D5 -2.33426 -0.00003 0.00424 0.00020 0.00444 -2.32982 D6 0.99915 -0.00003 0.00514 0.00015 0.00530 1.00444 D7 0.08375 0.00004 0.00088 -0.00017 0.00072 0.08447 D8 -3.07646 0.00004 0.00223 -0.00024 0.00199 -3.07447 D9 -1.97296 -0.00003 -0.00257 -0.00034 -0.00291 -1.97587 D10 1.15001 -0.00002 -0.00122 -0.00042 -0.00164 1.14838 D11 2.40281 -0.00002 -0.00222 -0.00028 -0.00250 2.40031 D12 -0.75740 -0.00001 -0.00087 -0.00035 -0.00123 -0.75863 D13 -2.94138 -0.00001 -0.00264 -0.00022 -0.00286 -2.94424 D14 0.23335 0.00002 -0.00272 -0.00030 -0.00302 0.23033 D15 1.01219 -0.00001 -0.00100 -0.00013 -0.00113 1.01105 D16 -2.09626 0.00001 -0.00108 -0.00021 -0.00129 -2.09756 D17 -0.92085 -0.00004 -0.00255 -0.00018 -0.00273 -0.92357 D18 2.25389 -0.00001 -0.00263 -0.00025 -0.00289 2.25100 D19 0.07647 -0.00001 -0.00339 0.00004 -0.00335 0.07312 D20 -3.06828 -0.00001 -0.00249 0.00004 -0.00245 -3.07073 D21 3.03587 -0.00003 -0.00475 0.00010 -0.00465 3.03122 D22 -0.10888 -0.00003 -0.00385 0.00010 -0.00375 -0.11263 D23 1.86943 -0.00003 -0.01466 0.00014 -0.01452 1.85490 D24 -1.30329 -0.00002 -0.01366 0.00009 -0.01357 -1.31686 D25 -1.08262 -0.00002 -0.01362 0.00009 -0.01353 -1.09615 D26 2.02786 -0.00002 -0.01262 0.00004 -0.01257 2.01528 D27 -0.06436 0.00000 0.00133 -0.00000 0.00133 -0.06303 D28 3.07557 -0.00000 0.00072 0.00003 0.00074 3.07631 D29 3.08035 0.00000 0.00044 -0.00000 0.00044 3.08079 D30 -0.06291 -0.00001 -0.00017 0.00003 -0.00015 -0.06305 D31 0.05995 0.00002 0.00198 -0.00013 0.00185 0.06180 D32 -3.12539 0.00001 0.00074 -0.00001 0.00073 -3.12466 D33 -3.07997 0.00003 0.00260 -0.00016 0.00245 -3.07752 D34 0.01788 0.00001 0.00136 -0.00004 0.00132 0.01920 D35 -0.07081 -0.00004 -0.00293 0.00021 -0.00273 -0.07354 D36 3.09041 -0.00005 -0.00436 0.00029 -0.00407 3.08633 D37 3.11477 -0.00003 -0.00168 0.00009 -0.00159 3.11318 D38 -0.00719 -0.00003 -0.00311 0.00017 -0.00294 -0.01013 D39 0.13064 -0.00002 0.00020 0.00001 0.00021 0.13084 D40 -3.04363 -0.00002 0.00123 -0.00004 0.00119 -3.04244 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.028505 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-2.333611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007812 -0.082727 -0.088279 2 6 0 -0.073684 -0.038034 1.397691 3 6 0 1.078306 0.065102 2.117221 4 6 0 2.321099 0.217037 1.467298 5 6 0 2.459347 0.197005 0.069281 6 6 0 1.344557 0.097170 -0.699688 7 1 0 1.386600 0.127626 -1.780929 8 1 0 3.435462 0.302009 -0.382527 9 1 0 3.204509 0.357125 2.079135 10 1 0 1.050904 0.033465 3.197929 11 6 0 -1.353894 -0.345979 2.154006 12 8 0 -1.426145 -1.395576 2.736832 13 8 0 -2.322301 0.552988 2.176265 14 1 0 -2.127636 1.299416 1.578032 15 1 0 -0.315996 -1.096751 -0.388810 16 7 0 -0.985719 0.843859 -0.854773 17 8 0 -1.066644 0.653108 -2.041519 18 8 0 -1.571194 1.701950 -0.216307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488874 0.000000 3 C 2.456021 1.362145 0.000000 4 C 2.803743 2.409334 1.410680 0.000000 5 C 2.472468 2.869871 2.473607 1.404979 0.000000 6 C 1.480902 2.535485 2.829646 2.379881 1.357954 7 H 2.193255 3.501927 3.910822 3.381163 2.139831 8 H 3.461703 3.949545 3.443988 2.161222 1.080721 9 H 3.887161 3.371507 2.146501 1.083689 2.149516 10 H 3.449739 2.123833 1.081518 2.154571 3.434952 11 C 2.636549 1.518480 2.466969 3.780757 4.379694 12 O 3.429440 2.337813 2.964755 4.272479 4.974856 13 O 3.310850 2.451891 3.435935 4.709211 5.237392 14 H 3.040896 2.457644 3.477401 4.579853 4.952984 15 H 1.106081 2.090737 3.094215 3.482161 3.096155 16 N 1.559865 2.585177 3.701271 4.089006 3.625021 17 O 2.347564 3.645794 4.716108 4.896811 4.134745 18 O 2.386361 2.806255 3.891589 4.493265 4.311807 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.124720 2.486719 0.000000 9 H 3.353932 4.272886 2.473087 0.000000 10 H 3.909183 4.991050 4.310209 2.448360 0.000000 11 C 3.952415 4.818540 5.458188 4.612916 2.648925 12 O 4.659909 5.535508 6.020583 4.994745 2.896643 13 O 4.682385 5.440246 6.305732 5.531132 3.562613 14 H 4.323139 5.000557 5.982196 5.437902 3.785473 15 H 2.068702 2.517127 4.003749 4.538553 4.001312 16 N 2.451893 2.645497 4.479225 5.138359 4.607490 17 O 2.814865 2.522389 4.810871 5.942234 5.685048 18 O 3.363120 3.697983 5.201352 5.466712 4.616951 11 12 13 14 15 11 C 0.000000 12 O 1.202730 0.000000 13 O 1.321534 2.216808 0.000000 14 H 1.907288 3.016271 0.976182 0.000000 15 H 2.847245 3.330370 3.650550 3.590560 0.000000 16 N 3.256382 4.255429 3.325395 2.725811 2.105141 17 O 4.322398 5.211428 4.401864 3.826822 2.521294 18 O 3.140002 4.282141 2.758383 1.921279 3.072133 16 17 18 16 N 0.000000 17 O 1.204699 0.000000 18 O 1.219319 2.164726 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 0.600921 0.305023 -0.502144 2 6 0 -0.421150 -0.662835 -0.017000 3 6 0 -0.013949 -1.888881 0.414785 4 6 0 1.358547 -2.206937 0.486308 5 6 0 2.369044 -1.330301 0.056922 6 6 0 2.022273 -0.093267 -0.383003 7 1 0 2.761183 0.640710 -0.678072 8 1 0 3.407016 -1.625128 0.117322 9 1 0 1.639607 -3.171106 0.893450 10 1 0 -0.741708 -2.632433 0.710044 11 6 0 -1.911011 -0.439930 -0.207814 12 8 0 -2.479794 -1.105209 -1.032708 13 8 0 -2.534120 0.442459 0.553485 14 1 0 -1.902844 0.949534 1.098735 15 1 0 0.423248 0.429985 -1.586686 16 7 0 0.475785 1.761003 0.043420 17 8 0 1.162767 2.584359 -0.505617 18 8 0 -0.266985 1.951416 0.991458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421526 1.0086927 0.6099733 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 695.9145926435 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 0.600921 0.305023 -0.502144 2 C 2 1.9255 1.100 -0.421150 -0.662835 -0.017000 3 C 3 1.9255 1.100 -0.013949 -1.888881 0.414785 4 C 4 1.9255 1.100 1.358547 -2.206937 0.486308 5 C 5 1.9255 1.100 2.369044 -1.330301 0.056922 6 C 6 1.9255 1.100 2.022273 -0.093267 -0.383003 7 H 7 1.4430 1.100 2.761183 0.640710 -0.678072 8 H 8 1.4430 1.100 3.407016 -1.625128 0.117322 9 H 9 1.4430 1.100 1.639607 -3.171106 0.893450 10 H 10 1.4430 1.100 -0.741708 -2.632433 0.710044 11 C 11 1.9255 1.100 -1.911011 -0.439930 -0.207814 12 O 12 1.7500 1.100 -2.479794 -1.105209 -1.032708 13 O 13 1.7500 1.100 -2.534120 0.442459 0.553485 14 H 14 1.4430 1.100 -1.902844 0.949534 1.098735 15 H 15 1.4430 1.100 0.423248 0.429985 -1.586686 16 N 16 1.8300 1.100 0.475785 1.761003 0.043420 17 O 17 1.7500 1.100 1.162767 2.584359 -0.505617 18 O 18 1.7500 1.100 -0.266985 1.951416 0.991458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000556 0.000223 -0.002976 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1319 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1284 689. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862446562 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000007458 -0.000011427 0.000001647 2 6 -0.000012592 0.000011031 -0.000007721 3 6 -0.000000285 -0.000005298 0.000004856 4 6 -0.000003398 -0.000020531 0.000013283 5 6 -0.000001228 -0.000018306 0.000004548 6 6 0.000015132 -0.000006363 0.000005068 7 1 0.000005718 -0.000013129 0.000003604 8 1 0.000004677 -0.000027110 0.000010823 9 1 -0.000004632 -0.000028101 0.000010585 10 1 -0.000012356 -0.000010886 0.000002181 11 6 -0.000013248 0.000013303 -0.000001350 12 8 -0.000021243 0.000009481 -0.000004430 13 8 0.000001001 0.000019878 -0.000007978 14 1 0.000009258 0.000025960 -0.000012657 15 1 -0.000012467 0.000011053 -0.000005917 16 7 0.000004578 0.000023511 -0.000005884 17 8 0.000014882 0.000012389 -0.000005066 18 8 0.000018747 0.000014545 -0.000005594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028101 RMS 0.000012431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009369 RMS 0.000002530 Search for a local minimum. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 3.34D-06 DEPred=-2.33D-06 R=-1.43D+00 Trust test=-1.43D+00 RLast= 3.29D-02 DXMaxT set to 5.36D-02 ITU= -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00369 0.00874 0.01202 0.01868 Eigenvalues --- 0.01909 0.02086 0.02136 0.02290 0.02440 Eigenvalues --- 0.03457 0.03952 0.05695 0.06565 0.06671 Eigenvalues --- 0.07961 0.15197 0.15857 0.16008 0.16153 Eigenvalues --- 0.17221 0.18684 0.20464 0.21590 0.21812 Eigenvalues --- 0.23006 0.23571 0.25650 0.28198 0.30425 Eigenvalues --- 0.31275 0.33033 0.34786 0.35553 0.35680 Eigenvalues --- 0.35903 0.35986 0.36295 0.41592 0.44332 Eigenvalues --- 0.49053 0.51052 0.52950 0.57461 0.66172 Eigenvalues --- 0.94327 0.98830 1.01261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.39656458D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14043 0.85957 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008686 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81356 0.00000 -0.00000 -0.00001 -0.00001 2.81355 R2 2.79850 0.00000 0.00084 -0.00083 0.00001 2.79850 R3 2.09019 -0.00000 0.00037 -0.00039 -0.00001 2.09018 R4 2.94772 0.00001 -0.00227 0.00235 0.00008 2.94780 R5 2.57408 0.00000 0.00024 -0.00022 0.00001 2.57409 R6 2.86951 0.00000 -0.00016 0.00016 -0.00000 2.86951 R7 2.66580 -0.00000 -0.00013 0.00013 -0.00000 2.66580 R8 2.04377 -0.00000 -0.00003 0.00002 -0.00000 2.04377 R9 2.65503 0.00000 -0.00008 0.00009 0.00001 2.65503 R10 2.04788 -0.00000 -0.00001 0.00001 -0.00000 2.04787 R11 2.56616 -0.00000 -0.00013 0.00012 -0.00001 2.56615 R12 2.04227 0.00000 0.00001 -0.00001 0.00000 2.04227 R13 2.04560 0.00000 -0.00002 0.00002 -0.00000 2.04560 R14 2.27283 0.00001 0.00014 -0.00013 0.00001 2.27284 R15 2.49734 -0.00000 0.00006 -0.00007 -0.00001 2.49733 R16 1.84472 0.00001 0.00050 -0.00048 0.00002 1.84474 R17 2.27655 0.00000 0.00005 -0.00006 -0.00001 2.27655 R18 2.30418 -0.00000 0.00047 -0.00049 -0.00002 2.30416 A1 2.04634 -0.00000 -0.00020 0.00020 0.00000 2.04634 A2 1.85738 0.00000 -0.00148 0.00154 0.00005 1.85743 A3 2.02387 -0.00000 0.00215 -0.00219 -0.00004 2.02383 A4 1.83739 0.00000 -0.00155 0.00162 0.00007 1.83746 A5 1.87538 0.00000 -0.00017 0.00014 -0.00003 1.87536 A6 1.79733 -0.00000 0.00096 -0.00102 -0.00005 1.79727 A7 2.07508 0.00000 -0.00038 0.00038 -0.00000 2.07508 A8 2.13787 0.00001 0.00218 -0.00214 0.00003 2.13790 A9 2.05473 -0.00001 -0.00165 0.00162 -0.00003 2.05471 A10 2.10581 0.00000 0.00057 -0.00056 0.00001 2.10582 A11 2.09925 -0.00000 -0.00053 0.00052 -0.00002 2.09923 A12 2.07812 0.00000 -0.00004 0.00005 0.00001 2.07814 A13 2.14550 -0.00000 -0.00034 0.00032 -0.00001 2.14549 A14 2.06233 -0.00000 0.00012 -0.00011 0.00001 2.06234 A15 2.07535 0.00000 0.00022 -0.00021 0.00001 2.07536 A16 2.07571 0.00000 0.00018 -0.00017 0.00001 2.07572 A17 2.09842 0.00000 -0.00001 0.00002 0.00001 2.09842 A18 2.10817 -0.00000 -0.00013 0.00012 -0.00001 2.10816 A19 2.11316 0.00000 0.00012 -0.00012 0.00000 2.11316 A20 2.03853 -0.00000 -0.00040 0.00038 -0.00002 2.03851 A21 2.13136 0.00000 0.00026 -0.00025 0.00002 2.13138 A22 2.05894 0.00000 0.00079 -0.00079 0.00001 2.05894 A23 2.08087 -0.00001 -0.00080 0.00078 -0.00002 2.08085 A24 2.14296 0.00001 -0.00002 0.00002 0.00001 2.14297 A25 1.94302 -0.00000 -0.00047 0.00046 -0.00001 1.94302 A26 2.01838 -0.00000 0.00022 -0.00024 -0.00001 2.01837 A27 2.05620 -0.00000 0.00037 -0.00037 -0.00001 2.05620 A28 2.20806 0.00000 -0.00060 0.00062 0.00002 2.20808 D1 -0.08275 -0.00000 -0.00201 0.00207 0.00006 -0.08270 D2 -3.03168 0.00000 -0.00274 0.00277 0.00003 -3.03165 D3 1.96680 0.00000 -0.00518 0.00537 0.00019 1.96699 D4 -0.98212 0.00000 -0.00592 0.00608 0.00016 -0.98196 D5 -2.32982 -0.00000 -0.00382 0.00395 0.00014 -2.32968 D6 1.00444 0.00000 -0.00455 0.00466 0.00011 1.00455 D7 0.08447 -0.00000 -0.00062 0.00050 -0.00012 0.08435 D8 -3.07447 -0.00000 -0.00171 0.00161 -0.00010 -3.07457 D9 -1.97587 -0.00000 0.00250 -0.00274 -0.00024 -1.97611 D10 1.14838 -0.00000 0.00141 -0.00163 -0.00022 1.14816 D11 2.40031 -0.00000 0.00215 -0.00234 -0.00019 2.40011 D12 -0.75863 -0.00000 0.00106 -0.00123 -0.00018 -0.75881 D13 -2.94424 -0.00000 0.00246 -0.00255 -0.00009 -2.94433 D14 0.23033 -0.00000 0.00260 -0.00273 -0.00014 0.23020 D15 1.01105 0.00000 0.00097 -0.00101 -0.00004 1.01102 D16 -2.09756 0.00000 0.00111 -0.00119 -0.00008 -2.09764 D17 -0.92357 0.00000 0.00234 -0.00242 -0.00008 -0.92365 D18 2.25100 -0.00000 0.00248 -0.00261 -0.00012 2.25088 D19 0.07312 0.00000 0.00288 -0.00288 0.00000 0.07312 D20 -3.07073 0.00000 0.00211 -0.00209 0.00002 -3.07071 D21 3.03122 0.00000 0.00400 -0.00396 0.00004 3.03126 D22 -0.11263 0.00000 0.00322 -0.00317 0.00005 -0.11258 D23 1.85490 0.00000 0.01249 -0.01242 0.00007 1.85497 D24 -1.31686 0.00000 0.01166 -0.01161 0.00006 -1.31680 D25 -1.09615 0.00000 0.01163 -0.01159 0.00004 -1.09611 D26 2.01528 0.00000 0.01081 -0.01078 0.00003 2.01531 D27 -0.06303 0.00000 -0.00114 0.00113 -0.00001 -0.06304 D28 3.07631 -0.00000 -0.00064 0.00063 -0.00001 3.07630 D29 3.08079 -0.00000 -0.00038 0.00035 -0.00003 3.08076 D30 -0.06305 -0.00000 0.00012 -0.00015 -0.00002 -0.06308 D31 0.06180 -0.00000 -0.00159 0.00155 -0.00004 0.06176 D32 -3.12466 -0.00000 -0.00062 0.00062 -0.00001 -3.12467 D33 -3.07752 -0.00000 -0.00210 0.00205 -0.00005 -3.07757 D34 0.01920 -0.00000 -0.00113 0.00112 -0.00001 0.01919 D35 -0.07354 0.00000 0.00234 -0.00224 0.00011 -0.07343 D36 3.08633 0.00000 0.00350 -0.00341 0.00009 3.08642 D37 3.11318 0.00000 0.00137 -0.00130 0.00007 3.11325 D38 -0.01013 0.00000 0.00252 -0.00247 0.00005 -0.01008 D39 0.13084 0.00000 -0.00018 0.00012 -0.00005 0.13079 D40 -3.04244 0.00000 -0.00103 0.00096 -0.00007 -3.04251 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.096242D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4809 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5599 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3621 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5185 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0815 -DE/DX = 0.0 ! ! R9 R(4,5) 1.405 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.358 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2027 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3215 -DE/DX = 0.0 ! ! R16 R(13,14) 0.9762 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2047 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2193 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2465 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.4198 -DE/DX = 0.0 ! ! A3 A(2,1,16) 115.9592 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.2745 -DE/DX = 0.0 ! ! A5 A(6,1,16) 107.4515 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.9794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8935 -DE/DX = 0.0 ! ! A8 A(1,2,11) 122.4907 -DE/DX = 0.0 ! ! A9 A(3,2,11) 117.7276 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6543 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.2779 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.0677 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.928 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.1629 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.909 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9296 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.2305 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7892 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.075 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.7992 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1181 -DE/DX = 0.0 ! ! A22 A(2,11,12) 117.9683 -DE/DX = 0.0 ! ! A23 A(2,11,13) 119.2251 -DE/DX = 0.0 ! ! A24 A(12,11,13) 122.7826 -DE/DX = 0.0 ! ! A25 A(11,13,14) 111.327 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.6448 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.8118 -DE/DX = 0.0 ! ! A28 A(17,16,18) 126.5125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.7415 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.7023 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 112.6892 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -56.2716 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -133.4888 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 57.5504 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 4.8397 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.1541 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -113.2092 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 65.7971 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 137.5275 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -43.4662 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -168.6926 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 13.1971 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 57.9291 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.1813 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -52.9168 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 128.9729 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 4.1894 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -175.94 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 173.6762 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -6.4532 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) 106.278 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) -75.4503 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) -62.8047 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) 115.4671 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -3.6114 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 176.2595 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 176.5165 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -3.6126 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 3.5409 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -179.0299 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.3291 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 1.1001 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -4.2133 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 176.834 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 178.3723 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.5804 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) 7.4967 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) -174.3189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007812 -0.082727 -0.088279 2 6 0 -0.073684 -0.038034 1.397691 3 6 0 1.078306 0.065102 2.117221 4 6 0 2.321099 0.217037 1.467298 5 6 0 2.459347 0.197005 0.069281 6 6 0 1.344557 0.097170 -0.699688 7 1 0 1.386600 0.127626 -1.780929 8 1 0 3.435462 0.302009 -0.382527 9 1 0 3.204509 0.357125 2.079135 10 1 0 1.050904 0.033465 3.197929 11 6 0 -1.353894 -0.345979 2.154006 12 8 0 -1.426145 -1.395576 2.736832 13 8 0 -2.322301 0.552988 2.176265 14 1 0 -2.127636 1.299416 1.578032 15 1 0 -0.315996 -1.096751 -0.388810 16 7 0 -0.985719 0.843859 -0.854773 17 8 0 -1.066644 0.653108 -2.041519 18 8 0 -1.571194 1.701950 -0.216307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488874 0.000000 3 C 2.456021 1.362145 0.000000 4 C 2.803743 2.409334 1.410680 0.000000 5 C 2.472468 2.869871 2.473607 1.404979 0.000000 6 C 1.480902 2.535485 2.829646 2.379881 1.357954 7 H 2.193255 3.501927 3.910822 3.381163 2.139831 8 H 3.461703 3.949545 3.443988 2.161222 1.080721 9 H 3.887161 3.371507 2.146501 1.083689 2.149516 10 H 3.449739 2.123833 1.081518 2.154571 3.434952 11 C 2.636549 1.518480 2.466969 3.780757 4.379694 12 O 3.429440 2.337813 2.964755 4.272479 4.974856 13 O 3.310850 2.451891 3.435935 4.709211 5.237392 14 H 3.040896 2.457644 3.477401 4.579853 4.952984 15 H 1.106081 2.090737 3.094215 3.482161 3.096155 16 N 1.559865 2.585177 3.701271 4.089006 3.625021 17 O 2.347564 3.645794 4.716108 4.896811 4.134745 18 O 2.386361 2.806255 3.891589 4.493265 4.311807 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.124720 2.486719 0.000000 9 H 3.353932 4.272886 2.473087 0.000000 10 H 3.909183 4.991050 4.310209 2.448360 0.000000 11 C 3.952415 4.818540 5.458188 4.612916 2.648925 12 O 4.659909 5.535508 6.020583 4.994745 2.896643 13 O 4.682385 5.440246 6.305732 5.531132 3.562613 14 H 4.323139 5.000557 5.982196 5.437902 3.785473 15 H 2.068702 2.517127 4.003749 4.538553 4.001312 16 N 2.451893 2.645497 4.479225 5.138359 4.607490 17 O 2.814865 2.522389 4.810871 5.942234 5.685048 18 O 3.363120 3.697983 5.201352 5.466712 4.616951 11 12 13 14 15 11 C 0.000000 12 O 1.202730 0.000000 13 O 1.321534 2.216808 0.000000 14 H 1.907288 3.016271 0.976182 0.000000 15 H 2.847245 3.330370 3.650550 3.590560 0.000000 16 N 3.256382 4.255429 3.325395 2.725811 2.105141 17 O 4.322398 5.211428 4.401864 3.826822 2.521294 18 O 3.140002 4.282141 2.758383 1.921279 3.072133 16 17 18 16 N 0.000000 17 O 1.204699 0.000000 18 O 1.219319 2.164726 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 0.600921 0.305023 -0.502144 2 6 0 -0.421150 -0.662835 -0.017000 3 6 0 -0.013949 -1.888881 0.414785 4 6 0 1.358547 -2.206937 0.486308 5 6 0 2.369044 -1.330301 0.056922 6 6 0 2.022273 -0.093267 -0.383003 7 1 0 2.761183 0.640710 -0.678072 8 1 0 3.407016 -1.625128 0.117322 9 1 0 1.639607 -3.171106 0.893450 10 1 0 -0.741708 -2.632433 0.710044 11 6 0 -1.911011 -0.439930 -0.207814 12 8 0 -2.479794 -1.105209 -1.032708 13 8 0 -2.534120 0.442459 0.553485 14 1 0 -1.902844 0.949534 1.098735 15 1 0 0.423248 0.429985 -1.586686 16 7 0 0.475785 1.761003 0.043420 17 8 0 1.162767 2.584359 -0.505617 18 8 0 -0.266985 1.951416 0.991458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421526 1.0086927 0.6099733 ********************************************************************** 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 -- -19.22972 -19.22944 -19.21476 -19.16700 -14.62189 Alpha occ. eigenvalues -- -10.36576 -10.32139 -10.30296 -10.29439 -10.28921 Alpha occ. eigenvalues -- -10.26007 -10.25340 -1.30724 -1.16136 -1.13757 Alpha occ. eigenvalues -- -1.07977 -0.96210 -0.87462 -0.85570 -0.76567 Alpha occ. eigenvalues -- -0.71169 -0.68855 -0.66554 -0.64008 -0.61286 Alpha occ. eigenvalues -- -0.60567 -0.58621 -0.56354 -0.55042 -0.53125 Alpha occ. eigenvalues -- -0.51284 -0.50160 -0.48805 -0.46377 -0.44334 Alpha occ. eigenvalues -- -0.43048 -0.41847 -0.38591 -0.37459 -0.37314 Alpha occ. eigenvalues -- -0.36813 -0.35774 -0.32701 Alpha virt. eigenvalues -- -0.20108 -0.13452 -0.09003 -0.04954 -0.01326 Alpha virt. eigenvalues -- -0.00506 0.01331 0.01670 0.02864 0.03696 Alpha virt. eigenvalues -- 0.04197 0.04468 0.05984 0.06481 0.06885 Alpha virt. eigenvalues -- 0.07881 0.08057 0.08645 0.10297 0.10437 Alpha virt. eigenvalues -- 0.10617 0.11983 0.12214 0.13066 0.13283 Alpha virt. eigenvalues -- 0.13424 0.14547 0.15322 0.15534 0.15961 Alpha virt. eigenvalues -- 0.16716 0.17024 0.17274 0.18088 0.18282 Alpha virt. eigenvalues -- 0.18971 0.19593 0.20102 0.20984 0.21277 Alpha virt. eigenvalues -- 0.21673 0.22420 0.22735 0.23437 0.23754 Alpha virt. eigenvalues -- 0.24512 0.25492 0.25899 0.26211 0.26998 Alpha virt. eigenvalues -- 0.27257 0.27895 0.28465 0.29093 0.30144 Alpha virt. eigenvalues -- 0.30686 0.30831 0.31582 0.32604 0.32992 Alpha virt. eigenvalues -- 0.34281 0.34832 0.35342 0.36640 0.38165 Alpha virt. eigenvalues -- 0.38830 0.40992 0.41396 0.42733 0.43792 Alpha virt. eigenvalues -- 0.44581 0.45181 0.46633 0.47166 0.48241 Alpha virt. eigenvalues -- 0.48827 0.49644 0.51690 0.51842 0.52477 Alpha virt. eigenvalues -- 0.53803 0.55274 0.56291 0.57903 0.59376 Alpha virt. eigenvalues -- 0.59696 0.60362 0.61207 0.61731 0.62793 Alpha virt. eigenvalues -- 0.63492 0.64685 0.65258 0.66424 0.67588 Alpha virt. eigenvalues -- 0.69032 0.70738 0.71718 0.72058 0.73136 Alpha virt. eigenvalues -- 0.74871 0.76418 0.77560 0.79395 0.80340 Alpha virt. eigenvalues -- 0.81667 0.81883 0.83842 0.84633 0.87066 Alpha virt. eigenvalues -- 0.89894 0.90624 0.93456 0.95507 0.96433 Alpha virt. eigenvalues -- 0.97272 0.99281 1.01173 1.02235 1.03471 Alpha virt. eigenvalues -- 1.03850 1.05086 1.07425 1.08118 1.09661 Alpha virt. eigenvalues -- 1.10140 1.11173 1.12102 1.13718 1.13908 Alpha virt. eigenvalues -- 1.15669 1.16017 1.16066 1.19473 1.19756 Alpha virt. eigenvalues -- 1.21190 1.22475 1.22999 1.24010 1.26491 Alpha virt. eigenvalues -- 1.27223 1.28119 1.30122 1.31158 1.32613 Alpha virt. eigenvalues -- 1.34515 1.36531 1.38221 1.41120 1.41761 Alpha virt. eigenvalues -- 1.43768 1.46419 1.47500 1.49815 1.50187 Alpha virt. eigenvalues -- 1.53321 1.54891 1.55929 1.57318 1.59357 Alpha virt. eigenvalues -- 1.59938 1.62401 1.62987 1.65288 1.65871 Alpha virt. eigenvalues -- 1.68647 1.70310 1.72189 1.72844 1.75599 Alpha virt. eigenvalues -- 1.78903 1.80171 1.85460 1.85795 1.89480 Alpha virt. eigenvalues -- 1.90041 1.92504 1.98689 2.01827 2.05109 Alpha virt. eigenvalues -- 2.06884 2.08877 2.13706 2.16949 2.17242 Alpha virt. eigenvalues -- 2.20855 2.25938 2.28016 2.31487 2.33748 Alpha virt. eigenvalues -- 2.36440 2.41797 2.48381 2.49277 2.50492 Alpha virt. eigenvalues -- 2.55097 2.56152 2.58226 2.60416 2.61967 Alpha virt. eigenvalues -- 2.62219 2.66571 2.67857 2.71028 2.71334 Alpha virt. eigenvalues -- 2.73730 2.77479 2.79407 2.79991 2.84617 Alpha virt. eigenvalues -- 2.90894 2.92782 2.95066 2.96696 3.00040 Alpha virt. eigenvalues -- 3.03953 3.08982 3.10354 3.11927 3.13050 Alpha virt. eigenvalues -- 3.14264 3.16256 3.19824 3.23647 3.23921 Alpha virt. eigenvalues -- 3.25643 3.30165 3.33747 3.34598 3.38833 Alpha virt. eigenvalues -- 3.41438 3.41592 3.42383 3.46099 3.46759 Alpha virt. eigenvalues -- 3.50233 3.51130 3.52310 3.53865 3.55005 Alpha virt. eigenvalues -- 3.57881 3.59004 3.60470 3.61583 3.64011 Alpha virt. eigenvalues -- 3.65710 3.68776 3.72652 3.75024 3.76425 Alpha virt. eigenvalues -- 3.77070 3.78564 3.80919 3.84747 3.87409 Alpha virt. eigenvalues -- 3.90191 3.91822 3.98968 4.00587 4.08375 Alpha virt. eigenvalues -- 4.26900 4.35033 4.42843 4.45285 4.54119 Alpha virt. eigenvalues -- 4.62699 4.71418 4.78715 4.81257 4.90838 Alpha virt. eigenvalues -- 4.94506 4.96265 5.00483 5.03007 5.03888 Alpha virt. eigenvalues -- 5.08491 5.11570 5.18085 5.28744 5.38002 Alpha virt. eigenvalues -- 5.42311 5.77920 5.89771 6.10563 6.28352 Alpha virt. eigenvalues -- 6.69740 6.71853 6.73852 6.75680 6.77538 Alpha virt. eigenvalues -- 6.79465 6.81999 6.88464 6.91816 6.95814 Alpha virt. eigenvalues -- 6.97598 6.99192 7.04468 7.08208 7.11173 Alpha virt. eigenvalues -- 7.18107 7.20501 7.22301 7.27766 7.37233 Alpha virt. eigenvalues -- 23.57819 23.82855 23.85216 23.93550 23.97043 Alpha virt. eigenvalues -- 24.10785 24.19878 35.47748 49.87198 49.89366 Alpha virt. eigenvalues -- 49.95620 49.97850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.852951 -2.716887 0.177714 -1.042902 0.503703 -3.238464 2 C -2.716887 11.586772 -4.303855 0.566520 -1.751142 1.724297 3 C 0.177714 -4.303855 11.170517 -0.548821 1.261638 -1.629282 4 C -1.042902 0.566520 -0.548821 6.200194 -0.136262 0.714218 5 C 0.503703 -1.751142 1.261638 -0.136262 6.926220 -1.112504 6 C -3.238464 1.724297 -1.629282 0.714218 -1.112504 8.876686 7 H -0.020839 -0.006244 -0.005981 0.013391 -0.029317 0.408427 8 H -0.003274 0.011943 0.004501 -0.045637 0.424874 -0.037904 9 H 0.001834 0.004197 -0.040681 0.411772 -0.036896 0.008518 10 H 0.011259 -0.053337 0.429460 -0.048284 0.014860 -0.002508 11 C -0.588482 -0.073761 -0.161036 -0.303189 -0.015761 0.062816 12 O -0.130722 -0.022276 0.065391 0.021732 -0.000267 0.004654 13 O -0.042603 0.073125 -0.073888 -0.013174 0.002661 -0.011767 14 H -0.015358 0.081678 -0.021016 0.002440 -0.004610 -0.004127 15 H 0.505596 -0.086337 0.046729 -0.009439 0.015197 -0.110102 16 N -0.514274 0.154810 -0.050464 0.007173 0.003187 0.116517 17 O -0.100676 -0.008832 -0.002911 -0.001050 0.112910 -0.000198 18 O -0.050063 0.079603 -0.015906 0.019243 -0.031627 0.021253 7 8 9 10 11 12 1 C -0.020839 -0.003274 0.001834 0.011259 -0.588482 -0.130722 2 C -0.006244 0.011943 0.004197 -0.053337 -0.073761 -0.022276 3 C -0.005981 0.004501 -0.040681 0.429460 -0.161036 0.065391 4 C 0.013391 -0.045637 0.411772 -0.048284 -0.303189 0.021732 5 C -0.029317 0.424874 -0.036896 0.014860 -0.015761 -0.000267 6 C 0.408427 -0.037904 0.008518 -0.002508 0.062816 0.004654 7 H 0.446482 -0.004062 -0.000139 0.000034 0.000401 0.000039 8 H -0.004062 0.483971 -0.003780 -0.000149 0.000787 -0.000005 9 H -0.000139 -0.003780 0.467063 -0.003810 0.001023 0.000005 10 H 0.000034 -0.000149 -0.003810 0.477665 -0.005091 0.002230 11 C 0.000401 0.000787 0.001023 -0.005091 5.870171 0.463612 12 O 0.000039 -0.000005 0.000005 0.002230 0.463612 8.036130 13 O 0.000075 -0.000008 0.000032 0.001917 0.360796 -0.055591 14 H -0.000027 0.000001 -0.000001 0.000013 -0.020735 -0.000408 15 H -0.000923 -0.000141 0.000009 -0.000169 -0.020526 0.001195 16 N -0.009824 -0.000273 0.000109 -0.000235 0.148826 0.002334 17 O 0.007969 0.000042 -0.000015 0.000014 -0.006787 0.000091 18 O -0.000182 0.000078 -0.000040 0.000239 0.018334 0.001032 13 14 15 16 17 18 1 C -0.042603 -0.015358 0.505596 -0.514274 -0.100676 -0.050063 2 C 0.073125 0.081678 -0.086337 0.154810 -0.008832 0.079603 3 C -0.073888 -0.021016 0.046729 -0.050464 -0.002911 -0.015906 4 C -0.013174 0.002440 -0.009439 0.007173 -0.001050 0.019243 5 C 0.002661 -0.004610 0.015197 0.003187 0.112910 -0.031627 6 C -0.011767 -0.004127 -0.110102 0.116517 -0.000198 0.021253 7 H 0.000075 -0.000027 -0.000923 -0.009824 0.007969 -0.000182 8 H -0.000008 0.000001 -0.000141 -0.000273 0.000042 0.000078 9 H 0.000032 -0.000001 0.000009 0.000109 -0.000015 -0.000040 10 H 0.001917 0.000013 -0.000169 -0.000235 0.000014 0.000239 11 C 0.360796 -0.020735 -0.020526 0.148826 -0.006787 0.018334 12 O -0.055591 -0.000408 0.001195 0.002334 0.000091 0.001032 13 O 7.781486 0.286692 -0.000617 0.014006 0.000795 -0.024912 14 H 0.286692 0.343920 0.000017 -0.006507 -0.001419 0.034996 15 H -0.000617 0.000017 0.393284 -0.008508 -0.012067 0.001393 16 N 0.014006 -0.006507 -0.008508 5.993487 0.452760 0.351753 17 O 0.000795 -0.001419 -0.012067 0.452760 7.738047 -0.046796 18 O -0.024912 0.034996 0.001393 0.351753 -0.046796 7.885335 Mulliken charges: 1 1 C -0.588512 2 C 0.739725 3 C -0.302111 4 C 0.192072 5 C -0.146866 6 C 0.209470 7 H 0.200721 8 H 0.169038 9 H 0.190800 10 H 0.175890 11 C 0.268602 12 O -0.389176 13 O -0.299025 14 H 0.324451 15 H 0.285409 16 N 0.345122 17 O -0.131876 18 O -0.243735 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.303102 2 C 0.739725 3 C -0.126221 4 C 0.382872 5 C 0.022172 6 C 0.410191 11 C 0.268602 12 O -0.389176 13 O 0.025426 16 N 0.345122 17 O -0.131876 18 O -0.243735 Electronic spatial extent (au): = 1806.5101 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7109 Y= -5.6511 Z= 1.2685 Tot= 10.4606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3207 YY= -54.3977 ZZ= -63.0335 XY= -12.3241 XZ= -4.9628 YZ= -7.4977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9299 YY= 3.8530 ZZ= -4.7829 XY= -12.3241 XZ= -4.9628 YZ= -7.4977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.9172 YYY= -48.7878 ZZZ= 0.6305 XYY= 14.8788 XXY= -6.6091 XXZ= 12.6262 XZZ= 1.1577 YZZ= 6.4603 YYZ= 16.8766 XYZ= 0.9185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.8990 YYYY= -861.7332 ZZZZ= -182.4611 XXXY= -64.6528 XXXZ= -33.8909 YYYX= -67.0053 YYYZ= -42.3659 ZZZX= -13.9585 ZZZY= -3.3386 XXYY= -299.8224 XXZZ= -220.1428 YYZZ= -185.7621 XXYZ= -20.6378 YYXZ= 6.8861 ZZXY= -9.1359 N-N= 6.959145926435D+02 E-N=-2.840279534978D+03 KE= 6.235353387310D+02 B after Tr= -0.016932 0.068396 0.100674 Rot= 0.999806 0.015518 -0.007093 0.009878 Ang= 2.26 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=1.48887373 B2=1.36214538 B3=1.41068039 B4=1.40497905 B5=1.48090158 B6=1.08248635 B7=1.08072051 B8=1.08368888 B9=1.08151821 B10=1.51847969 B11=1.20273022 B12=1.32153407 B13=0.97618193 B14=1.10608094 B15=1.55986529 B16=1.20469931 B17=1.21931914 A1=118.89353531 A2=120.65429057 A3=122.92802861 A4=117.24649287 A5=116.79916847 A6=120.78918764 A7=118.90899515 A8=119.06767698 A9=122.49072472 A10=117.96834877 A11=119.22514125 A12=111.32704993 A13=106.41979148 A14=115.95924856 A15=115.64482706 A16=117.81177439 D1=4.18942569 D2=-3.61138322 D3=-4.74149125 D4=-176.15406416 D5=178.37230473 D6=-176.32905237 D7=176.51646088 D8=-173.7022775 D9=106.27796184 D10=-75.45028969 D11=7.4967216 D12=112.68919223 D13=-133.488796 D14=-168.69255442 D15=13.19708593 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 2 (H2O)\\1,1\C,0 .0078123321,-0.0827267775,-0.0882791188\C,-0.0736837412,-0.0380344016, 1.3976905831\C,1.0783056434,0.0651020361,2.117220547\C,2.321099135,0.2 170369175,1.4672980256\C,2.4593469928,0.1970047011,0.0692807222\C,1.34 45566068,0.0971703961,-0.6996883515\H,1.3866002222,0.1276264394,-1.780 9290572\H,3.4354618945,0.3020087585,-0.3825274939\H,3.204508526,0.3571 251464,2.0791351906\H,1.0509036064,0.0334652683,3.1979285911\C,-1.3538 935156,-0.3459794108,2.1540062485\O,-1.4261447171,-1.3955764831,2.7368 318916\O,-2.3223014628,0.5529882631,2.1762653002\H,-2.1276361305,1.299 4155371,1.5780321575\H,-0.3159957871,-1.0967507246,-0.3888099692\N,-0. 9857191066,0.8438592745,-0.8547732723\O,-1.0666439605,0.6531080156,-2. 0415190515\O,-1.5711935321,1.7019496502,-0.2163065414\\Version=ES64L-G 16RevC.01\State=1-A\HF=-625.8624466\RMSD=9.672e-09\RMSF=1.243e-05\Dipo le=4.0725346,0.2650781,-0.5307987\Quadrupole=10.7540758,-7.6199104,-3. 1341654,-1.4149642,2.6282387,6.215156\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 5 hours 26 minutes 52.2 seconds. Elapsed time: 0 days 0 hours 20 minutes 43.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:27:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.chk" ----------------------------------------------------------- C7H6O4N(+1) ortho arenium nitration of benzoic acid 2 (H2O) ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0078123321,-0.0827267775,-0.0882791188 C,0,-0.0736837412,-0.0380344016,1.3976905831 C,0,1.0783056434,0.0651020361,2.117220547 C,0,2.321099135,0.2170369175,1.4672980256 C,0,2.4593469928,0.1970047011,0.0692807222 C,0,1.3445566068,0.0971703961,-0.6996883515 H,0,1.3866002222,0.1276264394,-1.7809290572 H,0,3.4354618945,0.3020087585,-0.3825274939 H,0,3.204508526,0.3571251464,2.0791351906 H,0,1.0509036064,0.0334652683,3.1979285911 C,0,-1.3538935156,-0.3459794108,2.1540062485 O,0,-1.4261447171,-1.3955764831,2.7368318916 O,0,-2.3223014628,0.5529882631,2.1762653002 H,0,-2.1276361305,1.2994155371,1.5780321575 H,0,-0.3159957871,-1.0967507246,-0.3888099692 N,0,-0.9857191066,0.8438592745,-0.8547732723 O,0,-1.0666439605,0.6531080156,-2.0415190515 O,0,-1.5711935321,1.7019496502,-0.2163065414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4809 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1061 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5599 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3621 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5185 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4107 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0815 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.405 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.358 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.2027 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3215 calculate D2E/DX2 analytically ! ! R16 R(13,14) 0.9762 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2047 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2193 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2465 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.4198 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 115.9592 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 105.2745 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 107.4515 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 102.9794 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8935 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 122.4907 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 117.7276 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6543 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.2779 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.0677 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.928 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.1629 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.909 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.9296 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.2305 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.7892 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.075 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.7992 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.1181 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 117.9683 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 119.2251 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 122.7826 calculate D2E/DX2 analytically ! ! A25 A(11,13,14) 111.327 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 115.6448 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 117.8118 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 126.5125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.7415 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.7023 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 112.6892 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,11) -56.2716 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -133.4888 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 57.5504 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 4.8397 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -176.1541 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -113.2092 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 65.7971 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 137.5275 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -43.4662 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) -168.6926 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) 13.1971 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 57.9291 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -120.1813 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -52.9168 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 128.9729 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 4.1894 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -175.94 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 173.6762 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -6.4532 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,12) 106.278 calculate D2E/DX2 analytically ! ! D24 D(1,2,11,13) -75.4503 calculate D2E/DX2 analytically ! ! D25 D(3,2,11,12) -62.8047 calculate D2E/DX2 analytically ! ! D26 D(3,2,11,13) 115.4671 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -3.6114 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) 176.2595 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) 176.5165 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,9) -3.6126 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 3.5409 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) -179.0299 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -176.3291 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) 1.1001 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -4.2133 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 176.834 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 178.3723 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -0.5804 calculate D2E/DX2 analytically ! ! D39 D(2,11,13,14) 7.4967 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,14) -174.3189 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 0.007812 -0.082727 -0.088279 2 6 0 -0.073684 -0.038034 1.397691 3 6 0 1.078306 0.065102 2.117221 4 6 0 2.321099 0.217037 1.467298 5 6 0 2.459347 0.197005 0.069281 6 6 0 1.344557 0.097170 -0.699688 7 1 0 1.386600 0.127626 -1.780929 8 1 0 3.435462 0.302009 -0.382527 9 1 0 3.204509 0.357125 2.079135 10 1 0 1.050904 0.033465 3.197929 11 6 0 -1.353894 -0.345979 2.154006 12 8 0 -1.426145 -1.395576 2.736832 13 8 0 -2.322301 0.552988 2.176265 14 1 0 -2.127636 1.299416 1.578032 15 1 0 -0.315996 -1.096751 -0.388810 16 7 0 -0.985719 0.843859 -0.854773 17 8 0 -1.066644 0.653108 -2.041519 18 8 0 -1.571194 1.701950 -0.216307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488874 0.000000 3 C 2.456021 1.362145 0.000000 4 C 2.803743 2.409334 1.410680 0.000000 5 C 2.472468 2.869871 2.473607 1.404979 0.000000 6 C 1.480902 2.535485 2.829646 2.379881 1.357954 7 H 2.193255 3.501927 3.910822 3.381163 2.139831 8 H 3.461703 3.949545 3.443988 2.161222 1.080721 9 H 3.887161 3.371507 2.146501 1.083689 2.149516 10 H 3.449739 2.123833 1.081518 2.154571 3.434952 11 C 2.636549 1.518480 2.466969 3.780757 4.379694 12 O 3.429440 2.337813 2.964755 4.272479 4.974856 13 O 3.310850 2.451891 3.435935 4.709211 5.237392 14 H 3.040896 2.457644 3.477401 4.579853 4.952984 15 H 1.106081 2.090737 3.094215 3.482161 3.096155 16 N 1.559865 2.585177 3.701271 4.089006 3.625021 17 O 2.347564 3.645794 4.716108 4.896811 4.134745 18 O 2.386361 2.806255 3.891589 4.493265 4.311807 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.124720 2.486719 0.000000 9 H 3.353932 4.272886 2.473087 0.000000 10 H 3.909183 4.991050 4.310209 2.448360 0.000000 11 C 3.952415 4.818540 5.458188 4.612916 2.648925 12 O 4.659909 5.535508 6.020583 4.994745 2.896643 13 O 4.682385 5.440246 6.305732 5.531132 3.562613 14 H 4.323139 5.000557 5.982196 5.437902 3.785473 15 H 2.068702 2.517127 4.003749 4.538553 4.001312 16 N 2.451893 2.645497 4.479225 5.138359 4.607490 17 O 2.814865 2.522389 4.810871 5.942234 5.685048 18 O 3.363120 3.697983 5.201352 5.466712 4.616951 11 12 13 14 15 11 C 0.000000 12 O 1.202730 0.000000 13 O 1.321534 2.216808 0.000000 14 H 1.907288 3.016271 0.976182 0.000000 15 H 2.847245 3.330370 3.650550 3.590560 0.000000 16 N 3.256382 4.255429 3.325395 2.725811 2.105141 17 O 4.322398 5.211428 4.401864 3.826822 2.521294 18 O 3.140002 4.282141 2.758383 1.921279 3.072133 16 17 18 16 N 0.000000 17 O 1.204699 0.000000 18 O 1.219319 2.164726 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 0.600921 0.305023 -0.502144 2 6 0 -0.421150 -0.662835 -0.017000 3 6 0 -0.013949 -1.888881 0.414785 4 6 0 1.358547 -2.206937 0.486308 5 6 0 2.369044 -1.330301 0.056922 6 6 0 2.022273 -0.093267 -0.383003 7 1 0 2.761183 0.640710 -0.678072 8 1 0 3.407016 -1.625128 0.117322 9 1 0 1.639607 -3.171106 0.893450 10 1 0 -0.741708 -2.632433 0.710044 11 6 0 -1.911011 -0.439930 -0.207814 12 8 0 -2.479794 -1.105209 -1.032708 13 8 0 -2.534120 0.442459 0.553485 14 1 0 -1.902844 0.949534 1.098735 15 1 0 0.423248 0.429985 -1.586686 16 7 0 0.475785 1.761003 0.043420 17 8 0 1.162767 2.584359 -0.505617 18 8 0 -0.266985 1.951416 0.991458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1421526 1.0086927 0.6099733 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 695.9145926435 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 0.600921 0.305023 -0.502144 2 C 2 1.9255 1.100 -0.421150 -0.662835 -0.017000 3 C 3 1.9255 1.100 -0.013949 -1.888881 0.414785 4 C 4 1.9255 1.100 1.358547 -2.206937 0.486308 5 C 5 1.9255 1.100 2.369044 -1.330301 0.056922 6 C 6 1.9255 1.100 2.022273 -0.093267 -0.383003 7 H 7 1.4430 1.100 2.761183 0.640710 -0.678072 8 H 8 1.4430 1.100 3.407016 -1.625128 0.117322 9 H 9 1.4430 1.100 1.639607 -3.171106 0.893450 10 H 10 1.4430 1.100 -0.741708 -2.632433 0.710044 11 C 11 1.9255 1.100 -1.911011 -0.439930 -0.207814 12 O 12 1.7500 1.100 -2.479794 -1.105209 -1.032708 13 O 13 1.7500 1.100 -2.534120 0.442459 0.553485 14 H 14 1.4430 1.100 -1.902844 0.949534 1.098735 15 H 15 1.4430 1.100 0.423248 0.429985 -1.586686 16 N 16 1.8300 1.100 0.475785 1.761003 0.043420 17 O 17 1.7500 1.100 1.162767 2.584359 -0.505617 18 O 18 1.7500 1.100 -0.266985 1.951416 0.991458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.52D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262265/Gau-160261.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= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1392 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1269 45. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.862446562 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 0.15831779D+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= 2.11D+02 1.07D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.39D-14 1.75D-09 XBig12= 6.71D+01 2.48D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 8.64D-01 1.25D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 4.46D-03 9.14D-03. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 1.31D-05 3.47D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 3.08D-08 1.74D-05. 20 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 4.94D-11 7.02D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 6.38D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 57 vectors. Isotropic polarizability for W= 0.000000 140.61 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 -- -19.22972 -19.22944 -19.21476 -19.16700 -14.62189 Alpha occ. eigenvalues -- -10.36576 -10.32139 -10.30296 -10.29439 -10.28921 Alpha occ. eigenvalues -- -10.26007 -10.25340 -1.30724 -1.16136 -1.13757 Alpha occ. eigenvalues -- -1.07977 -0.96210 -0.87462 -0.85570 -0.76567 Alpha occ. eigenvalues -- -0.71169 -0.68855 -0.66554 -0.64008 -0.61286 Alpha occ. eigenvalues -- -0.60567 -0.58621 -0.56354 -0.55042 -0.53125 Alpha occ. eigenvalues -- -0.51284 -0.50160 -0.48805 -0.46377 -0.44334 Alpha occ. eigenvalues -- -0.43048 -0.41847 -0.38591 -0.37459 -0.37314 Alpha occ. eigenvalues -- -0.36813 -0.35774 -0.32701 Alpha virt. eigenvalues -- -0.20108 -0.13452 -0.09003 -0.04954 -0.01326 Alpha virt. eigenvalues -- -0.00506 0.01331 0.01670 0.02864 0.03696 Alpha virt. eigenvalues -- 0.04197 0.04468 0.05984 0.06481 0.06885 Alpha virt. eigenvalues -- 0.07881 0.08057 0.08645 0.10297 0.10437 Alpha virt. eigenvalues -- 0.10617 0.11983 0.12214 0.13066 0.13283 Alpha virt. eigenvalues -- 0.13424 0.14547 0.15322 0.15534 0.15961 Alpha virt. eigenvalues -- 0.16716 0.17024 0.17274 0.18088 0.18282 Alpha virt. eigenvalues -- 0.18971 0.19593 0.20102 0.20984 0.21277 Alpha virt. eigenvalues -- 0.21673 0.22420 0.22735 0.23437 0.23754 Alpha virt. eigenvalues -- 0.24512 0.25492 0.25899 0.26211 0.26998 Alpha virt. eigenvalues -- 0.27257 0.27895 0.28465 0.29093 0.30144 Alpha virt. eigenvalues -- 0.30686 0.30831 0.31582 0.32604 0.32992 Alpha virt. eigenvalues -- 0.34281 0.34832 0.35342 0.36640 0.38165 Alpha virt. eigenvalues -- 0.38830 0.40992 0.41396 0.42733 0.43792 Alpha virt. eigenvalues -- 0.44581 0.45181 0.46633 0.47166 0.48241 Alpha virt. eigenvalues -- 0.48827 0.49644 0.51690 0.51842 0.52477 Alpha virt. eigenvalues -- 0.53803 0.55274 0.56291 0.57903 0.59376 Alpha virt. eigenvalues -- 0.59696 0.60362 0.61207 0.61731 0.62793 Alpha virt. eigenvalues -- 0.63492 0.64685 0.65258 0.66424 0.67588 Alpha virt. eigenvalues -- 0.69032 0.70738 0.71718 0.72058 0.73136 Alpha virt. eigenvalues -- 0.74871 0.76418 0.77560 0.79395 0.80340 Alpha virt. eigenvalues -- 0.81667 0.81883 0.83842 0.84633 0.87066 Alpha virt. eigenvalues -- 0.89894 0.90624 0.93456 0.95507 0.96433 Alpha virt. eigenvalues -- 0.97272 0.99281 1.01173 1.02235 1.03471 Alpha virt. eigenvalues -- 1.03850 1.05086 1.07425 1.08118 1.09661 Alpha virt. eigenvalues -- 1.10140 1.11173 1.12102 1.13718 1.13908 Alpha virt. eigenvalues -- 1.15669 1.16017 1.16066 1.19473 1.19756 Alpha virt. eigenvalues -- 1.21190 1.22475 1.22999 1.24010 1.26491 Alpha virt. eigenvalues -- 1.27223 1.28119 1.30122 1.31158 1.32613 Alpha virt. eigenvalues -- 1.34515 1.36531 1.38221 1.41120 1.41761 Alpha virt. eigenvalues -- 1.43768 1.46419 1.47500 1.49815 1.50187 Alpha virt. eigenvalues -- 1.53321 1.54891 1.55929 1.57318 1.59357 Alpha virt. eigenvalues -- 1.59938 1.62401 1.62987 1.65288 1.65871 Alpha virt. eigenvalues -- 1.68647 1.70310 1.72189 1.72844 1.75599 Alpha virt. eigenvalues -- 1.78903 1.80171 1.85460 1.85795 1.89480 Alpha virt. eigenvalues -- 1.90041 1.92504 1.98689 2.01827 2.05109 Alpha virt. eigenvalues -- 2.06884 2.08877 2.13706 2.16949 2.17242 Alpha virt. eigenvalues -- 2.20855 2.25938 2.28016 2.31487 2.33748 Alpha virt. eigenvalues -- 2.36440 2.41797 2.48381 2.49277 2.50492 Alpha virt. eigenvalues -- 2.55097 2.56152 2.58226 2.60416 2.61967 Alpha virt. eigenvalues -- 2.62219 2.66571 2.67857 2.71028 2.71334 Alpha virt. eigenvalues -- 2.73730 2.77479 2.79407 2.79991 2.84617 Alpha virt. eigenvalues -- 2.90894 2.92782 2.95066 2.96696 3.00040 Alpha virt. eigenvalues -- 3.03953 3.08982 3.10354 3.11927 3.13050 Alpha virt. eigenvalues -- 3.14264 3.16256 3.19824 3.23647 3.23921 Alpha virt. eigenvalues -- 3.25643 3.30165 3.33747 3.34598 3.38833 Alpha virt. eigenvalues -- 3.41438 3.41592 3.42383 3.46099 3.46759 Alpha virt. eigenvalues -- 3.50233 3.51130 3.52310 3.53865 3.55005 Alpha virt. eigenvalues -- 3.57881 3.59004 3.60470 3.61583 3.64011 Alpha virt. eigenvalues -- 3.65710 3.68776 3.72652 3.75024 3.76425 Alpha virt. eigenvalues -- 3.77070 3.78564 3.80919 3.84747 3.87409 Alpha virt. eigenvalues -- 3.90191 3.91822 3.98968 4.00587 4.08375 Alpha virt. eigenvalues -- 4.26900 4.35033 4.42843 4.45285 4.54119 Alpha virt. eigenvalues -- 4.62699 4.71418 4.78715 4.81257 4.90838 Alpha virt. eigenvalues -- 4.94506 4.96265 5.00483 5.03007 5.03888 Alpha virt. eigenvalues -- 5.08491 5.11570 5.18085 5.28744 5.38002 Alpha virt. eigenvalues -- 5.42311 5.77920 5.89771 6.10563 6.28352 Alpha virt. eigenvalues -- 6.69740 6.71853 6.73852 6.75680 6.77538 Alpha virt. eigenvalues -- 6.79465 6.81999 6.88464 6.91816 6.95814 Alpha virt. eigenvalues -- 6.97598 6.99192 7.04468 7.08208 7.11173 Alpha virt. eigenvalues -- 7.18107 7.20501 7.22301 7.27766 7.37233 Alpha virt. eigenvalues -- 23.57819 23.82855 23.85216 23.93550 23.97043 Alpha virt. eigenvalues -- 24.10785 24.19878 35.47748 49.87198 49.89366 Alpha virt. eigenvalues -- 49.95620 49.97850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.852950 -2.716887 0.177714 -1.042902 0.503702 -3.238464 2 C -2.716887 11.586772 -4.303856 0.566520 -1.751142 1.724297 3 C 0.177714 -4.303856 11.170518 -0.548821 1.261639 -1.629282 4 C -1.042902 0.566520 -0.548821 6.200195 -0.136262 0.714218 5 C 0.503702 -1.751142 1.261639 -0.136262 6.926220 -1.112504 6 C -3.238464 1.724297 -1.629282 0.714218 -1.112504 8.876685 7 H -0.020839 -0.006244 -0.005981 0.013391 -0.029317 0.408427 8 H -0.003274 0.011943 0.004501 -0.045637 0.424874 -0.037904 9 H 0.001834 0.004197 -0.040681 0.411772 -0.036896 0.008518 10 H 0.011259 -0.053337 0.429460 -0.048284 0.014860 -0.002508 11 C -0.588482 -0.073761 -0.161036 -0.303189 -0.015761 0.062816 12 O -0.130722 -0.022276 0.065391 0.021732 -0.000267 0.004654 13 O -0.042603 0.073125 -0.073888 -0.013174 0.002661 -0.011767 14 H -0.015358 0.081678 -0.021016 0.002440 -0.004610 -0.004127 15 H 0.505596 -0.086337 0.046729 -0.009439 0.015197 -0.110102 16 N -0.514274 0.154810 -0.050464 0.007173 0.003187 0.116517 17 O -0.100676 -0.008832 -0.002911 -0.001050 0.112910 -0.000198 18 O -0.050063 0.079603 -0.015906 0.019243 -0.031627 0.021253 7 8 9 10 11 12 1 C -0.020839 -0.003274 0.001834 0.011259 -0.588482 -0.130722 2 C -0.006244 0.011943 0.004197 -0.053337 -0.073761 -0.022276 3 C -0.005981 0.004501 -0.040681 0.429460 -0.161036 0.065391 4 C 0.013391 -0.045637 0.411772 -0.048284 -0.303189 0.021732 5 C -0.029317 0.424874 -0.036896 0.014860 -0.015761 -0.000267 6 C 0.408427 -0.037904 0.008518 -0.002508 0.062816 0.004654 7 H 0.446482 -0.004062 -0.000139 0.000034 0.000401 0.000039 8 H -0.004062 0.483971 -0.003780 -0.000149 0.000787 -0.000005 9 H -0.000139 -0.003780 0.467063 -0.003810 0.001023 0.000005 10 H 0.000034 -0.000149 -0.003810 0.477665 -0.005091 0.002230 11 C 0.000401 0.000787 0.001023 -0.005091 5.870171 0.463612 12 O 0.000039 -0.000005 0.000005 0.002230 0.463612 8.036130 13 O 0.000075 -0.000008 0.000032 0.001917 0.360796 -0.055591 14 H -0.000027 0.000001 -0.000001 0.000013 -0.020735 -0.000408 15 H -0.000923 -0.000141 0.000009 -0.000169 -0.020526 0.001195 16 N -0.009824 -0.000273 0.000109 -0.000235 0.148825 0.002334 17 O 0.007969 0.000042 -0.000015 0.000014 -0.006787 0.000091 18 O -0.000182 0.000078 -0.000040 0.000239 0.018334 0.001032 13 14 15 16 17 18 1 C -0.042603 -0.015358 0.505596 -0.514274 -0.100676 -0.050063 2 C 0.073125 0.081678 -0.086337 0.154810 -0.008832 0.079603 3 C -0.073888 -0.021016 0.046729 -0.050464 -0.002911 -0.015906 4 C -0.013174 0.002440 -0.009439 0.007173 -0.001050 0.019243 5 C 0.002661 -0.004610 0.015197 0.003187 0.112910 -0.031627 6 C -0.011767 -0.004127 -0.110102 0.116517 -0.000198 0.021253 7 H 0.000075 -0.000027 -0.000923 -0.009824 0.007969 -0.000182 8 H -0.000008 0.000001 -0.000141 -0.000273 0.000042 0.000078 9 H 0.000032 -0.000001 0.000009 0.000109 -0.000015 -0.000040 10 H 0.001917 0.000013 -0.000169 -0.000235 0.000014 0.000239 11 C 0.360796 -0.020735 -0.020526 0.148825 -0.006787 0.018334 12 O -0.055591 -0.000408 0.001195 0.002334 0.000091 0.001032 13 O 7.781486 0.286692 -0.000617 0.014006 0.000795 -0.024912 14 H 0.286692 0.343920 0.000017 -0.006507 -0.001419 0.034996 15 H -0.000617 0.000017 0.393284 -0.008508 -0.012067 0.001393 16 N 0.014006 -0.006507 -0.008508 5.993488 0.452760 0.351753 17 O 0.000795 -0.001419 -0.012067 0.452760 7.738047 -0.046796 18 O -0.024912 0.034996 0.001393 0.351753 -0.046796 7.885335 Mulliken charges: 1 1 C -0.588512 2 C 0.739725 3 C -0.302111 4 C 0.192072 5 C -0.146866 6 C 0.209470 7 H 0.200721 8 H 0.169038 9 H 0.190800 10 H 0.175890 11 C 0.268601 12 O -0.389176 13 O -0.299025 14 H 0.324451 15 H 0.285409 16 N 0.345122 17 O -0.131876 18 O -0.243734 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.303102 2 C 0.739725 3 C -0.126221 4 C 0.382872 5 C 0.022172 6 C 0.410192 11 C 0.268601 12 O -0.389176 13 O 0.025426 16 N 0.345122 17 O -0.131876 18 O -0.243734 APT charges: 1 1 C -0.212986 2 C 0.221226 3 C -0.462068 4 C 0.787745 5 C -0.391693 6 C 0.180066 7 H 0.150012 8 H 0.127339 9 H 0.124743 10 H 0.127521 11 C 1.531339 12 O -1.001670 13 O -0.935423 14 H 0.511499 15 H 0.227002 16 N 1.725509 17 O -0.835320 18 O -0.874840 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014016 2 C 0.221226 3 C -0.334547 4 C 0.912488 5 C -0.264354 6 C 0.330078 11 C 1.531339 12 O -1.001670 13 O -0.423924 16 N 1.725509 17 O -0.835320 18 O -0.874840 Electronic spatial extent (au): = 1806.5101 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7109 Y= -5.6511 Z= 1.2685 Tot= 10.4606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3207 YY= -54.3977 ZZ= -63.0335 XY= -12.3241 XZ= -4.9628 YZ= -7.4977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9299 YY= 3.8529 ZZ= -4.7829 XY= -12.3241 XZ= -4.9628 YZ= -7.4977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.9172 YYY= -48.7878 ZZZ= 0.6305 XYY= 14.8788 XXY= -6.6091 XXZ= 12.6262 XZZ= 1.1577 YZZ= 6.4603 YYZ= 16.8766 XYZ= 0.9185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.8989 YYYY= -861.7333 ZZZZ= -182.4611 XXXY= -64.6528 XXXZ= -33.8909 YYYX= -67.0053 YYYZ= -42.3659 ZZZX= -13.9585 ZZZY= -3.3386 XXYY= -299.8224 XXZZ= -220.1428 YYZZ= -185.7621 XXYZ= -20.6378 YYXZ= 6.8861 ZZXY= -9.1359 N-N= 6.959145926435D+02 E-N=-2.840279529785D+03 KE= 6.235353367354D+02 Exact polarizability: 169.308 -2.919 157.397 -3.588 -9.723 95.126 Approx polarizability: 208.499 1.855 194.010 -10.071 -17.615 131.670 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 --- -12.8298 0.0004 0.0006 0.0012 20.7130 31.1104 Low frequencies --- 45.1610 68.2815 89.0631 Diagonal vibrational polarizability: 138.0944996 132.6582738 168.3399689 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 -- 43.3193 67.8653 88.9573 Red. masses -- 8.4678 13.6136 4.7505 Frc consts -- 0.0094 0.0369 0.0221 IR Inten -- 19.7656 0.5811 7.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.01 0.03 0.07 0.06 0.00 0.12 2 6 0.01 -0.00 0.05 0.00 0.04 0.07 0.02 -0.02 -0.03 3 6 -0.00 0.02 0.13 0.01 0.01 -0.00 -0.01 -0.11 -0.23 4 6 -0.00 0.02 0.11 0.00 -0.05 -0.12 -0.02 -0.12 -0.16 5 6 -0.00 -0.01 0.04 -0.00 -0.05 -0.13 0.02 -0.03 0.15 6 6 0.00 -0.04 -0.03 -0.00 -0.00 -0.01 0.05 0.03 0.28 7 1 0.00 -0.05 -0.08 0.00 0.01 0.04 0.07 0.08 0.44 8 1 -0.00 -0.02 0.04 -0.01 -0.07 -0.22 0.02 -0.01 0.24 9 1 0.00 0.04 0.16 -0.00 -0.08 -0.20 -0.06 -0.21 -0.33 10 1 0.00 0.05 0.22 0.01 0.01 -0.01 -0.04 -0.15 -0.42 11 6 0.03 0.06 0.00 -0.02 -0.04 0.09 0.02 0.01 0.03 12 8 0.12 0.38 -0.32 0.04 -0.02 0.03 -0.05 0.05 0.05 13 8 -0.05 -0.26 0.30 -0.11 -0.20 0.19 0.08 -0.00 0.10 14 1 -0.11 -0.39 0.48 -0.14 -0.08 0.11 0.12 -0.00 0.06 15 1 -0.02 -0.09 -0.03 -0.02 0.00 0.06 0.20 -0.10 0.07 16 7 -0.02 -0.03 -0.07 0.03 0.08 -0.03 -0.04 0.04 -0.06 17 8 -0.10 -0.02 -0.14 0.45 -0.08 0.25 -0.10 0.02 -0.17 18 8 0.02 -0.05 -0.04 -0.40 0.29 -0.42 -0.03 0.10 -0.06 4 5 6 A A A Frequencies -- 146.3295 201.9364 235.8832 Red. masses -- 6.0206 9.5303 6.6621 Frc consts -- 0.0760 0.2290 0.2184 IR Inten -- 9.5960 21.4349 7.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.19 -0.01 0.11 0.04 -0.20 -0.06 0.10 2 6 0.02 0.01 0.25 -0.05 0.12 -0.00 -0.08 -0.19 0.08 3 6 0.02 -0.02 0.18 -0.10 0.09 -0.04 0.09 -0.17 -0.00 4 6 0.01 -0.13 -0.15 -0.13 0.00 -0.05 0.15 0.03 0.02 5 6 -0.01 -0.14 -0.23 -0.09 -0.02 0.01 0.03 0.15 -0.00 6 6 -0.00 -0.04 0.05 -0.04 0.02 0.06 -0.16 0.09 -0.03 7 1 -0.00 -0.02 0.09 0.01 -0.01 0.11 -0.27 0.18 -0.06 8 1 -0.02 -0.22 -0.46 -0.11 -0.06 0.01 0.07 0.30 -0.03 9 1 0.03 -0.21 -0.36 -0.19 -0.05 -0.12 0.28 0.07 0.03 10 1 0.02 0.00 0.23 -0.15 0.10 -0.12 0.19 -0.30 -0.06 11 6 0.06 0.04 0.05 -0.07 -0.11 -0.04 -0.05 -0.10 -0.03 12 8 0.24 0.02 -0.05 0.07 -0.25 -0.03 -0.11 0.09 -0.14 13 8 -0.08 0.11 -0.15 -0.28 -0.29 0.02 0.08 0.03 -0.07 14 1 -0.19 0.08 -0.00 -0.43 -0.22 0.12 0.11 -0.11 0.02 15 1 -0.05 -0.12 0.18 0.01 0.13 0.04 -0.31 -0.02 0.13 16 7 -0.05 0.02 0.04 0.16 0.15 0.02 -0.02 0.01 0.08 17 8 -0.13 0.01 -0.09 0.13 0.08 -0.14 0.12 -0.21 -0.07 18 8 -0.05 0.09 0.03 0.35 0.18 0.15 0.09 0.26 0.11 7 8 9 A A A Frequencies -- 280.2017 316.1937 357.2243 Red. masses -- 6.0373 4.2512 4.6909 Frc consts -- 0.2793 0.2504 0.3527 IR Inten -- 14.9876 33.3339 16.2224 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.05 0.00 -0.01 -0.11 0.02 -0.14 2 6 0.04 -0.06 -0.13 0.03 -0.01 0.04 -0.01 0.01 -0.02 3 6 -0.04 -0.01 0.07 -0.05 -0.14 -0.23 -0.10 0.05 0.16 4 6 -0.07 -0.05 0.16 -0.07 -0.02 0.09 -0.13 -0.04 -0.16 5 6 -0.08 -0.18 -0.13 -0.08 0.03 0.12 -0.16 0.12 0.07 6 6 -0.01 -0.11 -0.04 -0.07 -0.08 -0.21 -0.13 0.11 0.07 7 1 0.07 -0.18 -0.03 -0.05 -0.22 -0.51 -0.11 0.15 0.22 8 1 -0.10 -0.26 -0.27 -0.08 0.07 0.23 -0.16 0.16 0.14 9 1 -0.08 0.04 0.39 -0.04 0.04 0.23 -0.09 -0.17 -0.50 10 1 -0.10 0.07 0.12 -0.10 -0.17 -0.44 -0.13 0.14 0.29 11 6 0.07 -0.09 -0.13 0.09 0.04 0.10 0.11 -0.02 -0.01 12 8 -0.09 -0.05 -0.05 0.25 -0.01 0.03 0.16 -0.07 -0.01 13 8 0.28 -0.09 0.03 0.01 0.04 0.01 0.22 -0.02 0.04 14 1 0.43 -0.10 -0.12 -0.05 0.04 0.08 0.32 0.01 -0.09 15 1 0.06 0.16 0.04 -0.23 0.05 0.02 -0.10 0.02 -0.13 16 7 -0.03 0.15 0.08 -0.02 0.04 0.03 -0.06 -0.02 -0.06 17 8 -0.09 0.16 0.02 -0.03 0.03 0.01 0.06 -0.06 0.03 18 8 -0.05 0.21 0.04 -0.03 0.07 0.01 0.03 -0.04 0.01 10 11 12 A A A Frequencies -- 402.5486 475.0958 523.7483 Red. masses -- 5.2794 4.3357 3.9408 Frc consts -- 0.5040 0.5766 0.6369 IR Inten -- 2.2845 5.1398 26.3963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.13 0.07 -0.03 -0.09 0.06 0.05 0.24 2 6 -0.01 -0.10 0.10 0.04 0.06 -0.10 -0.03 0.09 0.22 3 6 0.07 -0.09 0.14 0.02 0.13 0.08 -0.08 0.03 0.01 4 6 0.08 -0.18 -0.11 -0.00 -0.03 -0.13 -0.07 0.09 -0.04 5 6 0.04 0.01 0.20 0.10 0.01 0.17 -0.02 0.09 0.07 6 6 -0.05 -0.10 -0.07 0.12 -0.09 -0.13 0.06 0.02 -0.13 7 1 -0.04 -0.15 -0.21 0.12 -0.20 -0.41 0.02 -0.09 -0.51 8 1 0.06 0.12 0.29 0.08 -0.05 0.24 -0.05 -0.06 -0.05 9 1 0.09 -0.35 -0.50 -0.11 -0.22 -0.49 -0.07 -0.05 -0.37 10 1 0.09 -0.10 0.19 0.00 0.18 0.19 -0.08 -0.11 -0.33 11 6 -0.05 -0.07 0.04 0.00 0.05 -0.06 -0.03 -0.06 -0.08 12 8 -0.10 0.05 -0.03 -0.03 -0.01 0.02 -0.09 -0.04 -0.06 13 8 -0.04 0.02 -0.05 -0.03 -0.02 0.01 0.12 -0.05 0.00 14 1 -0.08 -0.09 0.08 -0.06 0.06 -0.05 0.26 -0.00 -0.20 15 1 -0.16 -0.03 -0.10 0.02 0.25 -0.03 -0.14 -0.13 0.24 16 7 0.06 0.15 -0.06 -0.05 -0.04 0.15 0.11 -0.04 0.02 17 8 0.01 0.29 0.09 -0.08 -0.17 -0.04 -0.01 0.02 -0.04 18 8 0.05 -0.01 -0.06 -0.08 0.18 0.09 -0.02 -0.09 -0.06 13 14 15 A A A Frequencies -- 593.0747 610.4895 660.1875 Red. masses -- 1.3485 4.6021 4.9310 Frc consts -- 0.2795 1.0106 1.2663 IR Inten -- 203.4143 13.0352 38.7957 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.15 0.11 0.02 0.02 0.20 0.02 2 6 0.04 -0.02 -0.02 -0.03 0.20 0.05 0.21 0.03 0.00 3 6 -0.03 -0.02 0.02 0.17 0.25 -0.10 0.10 -0.05 0.03 4 6 -0.04 0.01 -0.00 0.11 -0.08 0.03 0.04 -0.20 0.09 5 6 -0.04 0.03 -0.00 0.07 -0.12 0.06 -0.20 0.04 0.02 6 6 0.03 0.04 -0.01 -0.22 -0.17 0.04 -0.09 0.07 -0.03 7 1 0.06 0.02 -0.01 -0.23 -0.17 0.03 0.06 -0.11 -0.10 8 1 -0.06 -0.02 0.01 0.14 0.09 -0.03 -0.16 0.14 -0.16 9 1 0.01 0.02 -0.02 -0.13 -0.17 0.00 0.16 -0.22 -0.04 10 1 -0.05 0.01 0.04 0.12 0.22 -0.30 -0.07 0.06 -0.11 11 6 0.04 -0.03 0.02 -0.01 -0.03 -0.01 0.18 0.05 -0.05 12 8 -0.03 0.01 0.04 -0.01 -0.03 -0.02 -0.11 0.12 0.11 13 8 0.02 0.02 -0.07 0.08 0.02 -0.02 -0.07 -0.14 -0.09 14 1 -0.17 -0.64 0.72 0.07 -0.44 0.40 -0.27 0.45 -0.41 15 1 0.02 0.08 0.01 -0.09 0.06 0.00 -0.04 0.18 0.03 16 7 0.01 -0.00 0.03 -0.03 0.00 -0.02 -0.01 0.02 0.01 17 8 0.01 -0.01 -0.02 0.02 -0.04 -0.02 0.03 -0.06 -0.06 18 8 -0.02 -0.01 -0.02 -0.02 -0.06 0.00 -0.03 -0.07 0.02 16 17 18 A A A Frequencies -- 682.6147 731.3174 750.3668 Red. masses -- 4.1070 2.5433 4.5353 Frc consts -- 1.1275 0.8014 1.5045 IR Inten -- 41.3673 32.0661 10.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.02 0.02 -0.13 -0.04 -0.22 0.01 2 6 -0.04 -0.04 -0.08 0.04 0.08 0.18 0.02 0.04 0.11 3 6 0.01 -0.00 0.02 -0.01 0.03 -0.05 -0.06 0.00 0.00 4 6 0.03 -0.02 -0.04 -0.05 0.01 -0.03 -0.00 0.08 -0.05 5 6 -0.02 0.02 -0.02 -0.00 -0.04 -0.04 0.08 -0.01 -0.04 6 6 -0.13 -0.02 -0.01 0.08 -0.01 -0.05 -0.10 -0.06 -0.03 7 1 -0.14 0.17 0.44 0.17 0.16 0.55 -0.23 0.23 0.37 8 1 0.02 0.25 0.28 0.00 0.08 0.52 0.10 0.15 0.32 9 1 0.06 0.08 0.15 -0.07 0.15 0.31 -0.02 0.13 0.08 10 1 0.04 0.05 0.23 -0.04 0.07 -0.03 -0.03 -0.09 -0.15 11 6 -0.01 0.02 0.01 0.00 -0.15 0.11 0.19 0.24 -0.24 12 8 0.04 -0.01 -0.01 -0.05 0.06 -0.02 -0.04 0.01 0.14 13 8 -0.01 0.03 0.03 0.03 -0.04 -0.07 0.01 -0.13 -0.05 14 1 0.04 0.12 -0.11 0.03 0.08 -0.17 -0.24 -0.09 0.18 15 1 -0.16 0.48 0.09 -0.22 0.05 -0.08 -0.22 -0.33 0.02 16 7 0.32 -0.05 0.24 -0.01 -0.02 0.01 0.00 -0.02 -0.01 17 8 -0.07 0.04 -0.11 -0.02 -0.03 0.01 -0.03 0.04 0.06 18 8 -0.08 -0.04 -0.10 -0.01 0.04 0.02 0.03 0.05 -0.02 19 20 21 A A A Frequencies -- 788.0800 833.3813 860.8409 Red. masses -- 4.3784 4.4750 2.6156 Frc consts -- 1.6022 1.8312 1.1420 IR Inten -- 6.3202 171.7154 16.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.04 -0.02 0.04 0.15 0.03 0.03 0.21 2 6 -0.05 -0.04 -0.12 -0.04 -0.06 -0.07 0.02 -0.01 -0.10 3 6 -0.04 0.09 -0.03 -0.05 -0.03 0.02 0.05 0.04 -0.03 4 6 -0.06 0.18 -0.04 -0.02 0.04 -0.11 -0.01 -0.06 -0.08 5 6 0.08 -0.01 0.03 0.10 -0.04 0.00 -0.06 0.02 0.01 6 6 -0.08 -0.06 0.10 0.02 -0.07 -0.08 -0.03 -0.02 -0.09 7 1 -0.24 -0.10 -0.38 -0.00 0.04 0.13 -0.05 0.01 -0.02 8 1 0.04 -0.22 -0.37 0.11 0.10 0.57 -0.02 0.26 0.45 9 1 -0.21 0.07 -0.22 -0.05 0.19 0.24 0.01 0.11 0.29 10 1 0.02 0.06 0.03 0.02 0.07 0.47 0.03 0.30 0.57 11 6 0.15 -0.17 0.21 0.03 0.02 -0.00 -0.01 -0.03 0.03 12 8 0.00 0.16 0.08 0.01 0.01 0.02 0.00 0.01 -0.01 13 8 0.03 -0.11 -0.15 0.01 -0.01 -0.00 -0.00 0.00 -0.01 14 1 -0.23 0.27 -0.23 -0.02 0.07 -0.06 -0.01 -0.00 0.01 15 1 0.21 -0.03 0.01 -0.07 0.09 0.17 0.14 -0.20 0.14 16 7 0.04 -0.01 0.02 -0.11 0.25 -0.01 -0.03 -0.11 -0.08 17 8 -0.01 0.03 0.01 0.17 -0.00 -0.15 -0.06 0.01 0.10 18 8 0.01 0.00 -0.03 -0.11 -0.17 0.12 0.09 0.06 -0.06 22 23 24 A A A Frequencies -- 933.7054 942.4867 1021.9830 Red. masses -- 2.1700 2.7643 1.3544 Frc consts -- 1.1146 1.4467 0.8334 IR Inten -- 19.1407 38.1616 10.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.16 -0.06 -0.11 0.21 -0.06 -0.02 -0.04 0.04 2 6 0.06 0.07 0.10 -0.08 -0.01 0.10 -0.00 -0.00 -0.02 3 6 0.04 0.00 -0.13 -0.09 -0.12 -0.07 0.03 0.01 -0.06 4 6 -0.00 -0.02 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 0.04 5 6 -0.08 0.04 0.02 0.14 -0.02 0.04 -0.00 0.02 0.09 6 6 -0.04 0.04 0.07 0.04 -0.01 0.07 0.04 0.00 -0.10 7 1 -0.09 -0.10 -0.38 0.08 -0.16 -0.23 0.03 0.26 0.53 8 1 -0.08 -0.00 -0.23 0.13 -0.15 -0.23 -0.06 -0.31 -0.51 9 1 0.03 0.11 0.26 -0.00 0.09 0.21 -0.09 -0.11 -0.15 10 1 0.03 0.32 0.62 -0.01 0.08 0.68 0.03 0.15 0.26 11 6 -0.03 0.00 -0.02 0.03 0.07 -0.05 0.00 -0.00 0.00 12 8 -0.02 -0.02 -0.02 -0.00 0.00 0.03 0.00 0.00 0.00 13 8 0.01 -0.00 0.00 0.03 -0.05 -0.02 -0.00 0.00 -0.00 14 1 0.07 -0.06 -0.02 -0.02 -0.03 0.01 -0.02 0.01 0.01 15 1 0.17 -0.25 -0.09 -0.11 0.35 -0.02 -0.35 -0.02 0.09 16 7 0.03 0.05 0.05 0.01 -0.07 -0.02 -0.01 0.01 -0.01 17 8 0.02 -0.00 -0.03 -0.03 -0.00 0.02 0.00 0.01 0.00 18 8 -0.05 -0.01 0.04 0.03 0.01 -0.04 0.00 -0.01 -0.00 25 26 27 A A A Frequencies -- 1036.8775 1057.7442 1067.1626 Red. masses -- 2.5324 2.9619 1.6132 Frc consts -- 1.6041 1.9524 1.0824 IR Inten -- 4.9592 37.7491 7.2446 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.02 0.13 0.06 -0.01 -0.04 -0.02 0.00 2 6 0.03 -0.06 0.04 0.18 0.02 0.03 -0.03 -0.02 -0.02 3 6 0.15 -0.03 -0.02 -0.13 -0.07 0.06 0.06 0.06 0.08 4 6 -0.02 0.23 -0.06 -0.00 0.05 -0.10 -0.01 -0.06 -0.15 5 6 -0.16 -0.04 0.03 0.09 0.06 0.08 -0.03 0.02 0.08 6 6 -0.03 -0.12 0.03 -0.17 -0.13 -0.04 0.05 0.03 0.01 7 1 0.26 -0.36 0.19 -0.21 0.05 0.34 0.09 -0.05 -0.08 8 1 -0.25 -0.28 0.13 0.13 0.08 -0.52 -0.09 -0.25 -0.25 9 1 0.08 0.19 -0.26 0.15 0.24 0.24 0.00 0.31 0.71 10 1 0.50 -0.28 0.17 -0.24 -0.04 -0.12 0.10 -0.15 -0.35 11 6 0.01 0.02 -0.04 0.00 -0.06 -0.00 -0.00 0.02 -0.00 12 8 -0.01 -0.01 -0.00 -0.03 -0.02 -0.04 0.01 0.00 0.01 13 8 -0.01 0.02 0.02 -0.04 0.06 0.04 0.01 -0.01 -0.01 14 1 -0.02 0.02 0.02 0.04 0.01 -0.00 -0.01 -0.00 0.00 15 1 0.03 0.07 -0.02 0.38 0.10 -0.06 -0.17 0.02 0.03 16 7 -0.01 -0.01 -0.01 -0.03 -0.00 -0.02 0.01 0.00 0.00 17 8 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 -0.00 18 8 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 28 29 30 A A A Frequencies -- 1111.5956 1167.1507 1183.8392 Red. masses -- 2.2343 1.4415 1.1997 Frc consts -- 1.6266 1.1570 0.9906 IR Inten -- 1.9718 111.2661 6.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.06 -0.11 0.03 -0.02 0.01 -0.01 2 6 -0.22 0.03 0.03 -0.03 0.02 0.03 0.01 -0.01 0.04 3 6 -0.02 0.00 -0.00 -0.01 0.02 -0.02 0.05 -0.01 -0.00 4 6 0.07 -0.05 0.01 0.03 -0.00 0.01 -0.04 -0.01 0.01 5 6 -0.06 0.04 0.03 -0.03 0.01 -0.01 0.01 -0.04 0.02 6 6 0.00 -0.04 -0.09 -0.01 -0.00 0.02 -0.00 0.05 -0.05 7 1 0.13 -0.00 0.32 0.03 -0.06 -0.03 -0.42 0.46 -0.10 8 1 -0.02 0.17 -0.20 -0.01 0.09 -0.02 -0.09 -0.39 0.17 9 1 0.23 -0.01 0.00 0.10 0.01 -0.02 -0.24 -0.05 0.04 10 1 0.13 -0.16 -0.01 -0.01 0.02 -0.02 0.15 -0.09 0.01 11 6 -0.04 0.06 0.03 -0.01 0.01 0.01 0.03 -0.01 -0.02 12 8 0.03 0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 8 0.05 -0.08 -0.06 0.01 -0.01 -0.01 -0.01 0.02 0.02 14 1 0.04 -0.08 -0.04 0.00 0.01 -0.02 -0.05 0.05 0.03 15 1 0.76 -0.06 -0.15 -0.09 0.94 0.20 0.50 0.23 -0.07 16 7 0.00 -0.01 -0.00 -0.06 0.04 -0.03 -0.01 0.00 0.00 17 8 0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.00 -0.00 0.00 18 8 -0.03 0.01 0.04 0.05 -0.02 -0.05 0.01 -0.00 -0.01 31 32 33 A A A Frequencies -- 1202.0399 1236.7889 1300.2774 Red. masses -- 1.2117 1.9674 1.5763 Frc consts -- 1.0315 1.7731 1.5702 IR Inten -- 75.9736 85.0732 189.5572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 -0.04 -0.02 0.00 0.16 0.04 -0.03 2 6 0.00 0.03 -0.01 -0.09 -0.03 0.04 -0.07 0.08 -0.04 3 6 -0.05 0.01 -0.01 -0.03 0.05 -0.03 -0.03 -0.02 0.01 4 6 0.08 0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.03 0.01 5 6 -0.03 -0.03 0.02 -0.02 0.01 0.00 -0.00 -0.02 0.00 6 6 0.02 -0.00 -0.00 0.04 0.01 -0.02 -0.04 -0.00 0.03 7 1 -0.06 0.07 -0.02 0.27 -0.19 0.07 -0.33 0.22 -0.14 8 1 -0.16 -0.44 0.18 0.05 0.23 -0.10 -0.03 -0.12 0.05 9 1 0.74 0.16 -0.11 -0.06 -0.02 0.05 0.21 0.03 -0.00 10 1 -0.30 0.23 -0.05 -0.04 0.08 0.01 0.30 -0.31 0.11 11 6 0.01 -0.02 0.00 0.17 -0.10 -0.06 -0.02 0.00 0.03 12 8 -0.00 -0.00 -0.00 -0.04 -0.04 -0.06 -0.01 -0.02 -0.02 13 8 -0.00 0.01 0.01 0.00 0.08 0.08 0.06 -0.01 -0.00 14 1 -0.02 0.02 0.01 -0.58 0.49 0.32 -0.39 0.30 0.20 15 1 0.06 -0.03 -0.01 0.21 -0.03 -0.04 -0.45 -0.17 0.04 16 7 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 18 8 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1346.8822 1363.4863 1389.2853 Red. masses -- 2.3064 5.7202 2.2414 Frc consts -- 2.4651 6.2656 2.5489 IR Inten -- 770.6464 329.6144 24.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 -0.10 0.01 0.01 -0.17 -0.07 0.04 2 6 -0.10 0.02 -0.01 0.05 0.09 -0.03 0.11 0.18 -0.06 3 6 -0.07 0.04 -0.02 -0.04 -0.05 0.02 -0.05 -0.04 0.01 4 6 0.05 -0.03 0.00 0.01 -0.01 0.01 -0.06 -0.03 0.01 5 6 -0.02 -0.04 0.02 0.04 -0.00 0.00 -0.02 -0.00 0.00 6 6 -0.01 0.03 -0.00 -0.02 0.06 -0.04 0.10 -0.05 0.01 7 1 -0.07 0.07 -0.07 0.35 -0.23 0.15 -0.03 0.09 0.01 8 1 -0.00 0.02 -0.01 0.00 -0.15 0.05 0.09 0.34 -0.15 9 1 0.08 -0.01 0.03 -0.08 -0.04 0.02 0.30 0.05 -0.04 10 1 0.29 -0.27 0.12 0.18 -0.24 0.08 0.52 -0.53 0.19 11 6 0.19 -0.12 -0.07 -0.07 0.03 0.03 0.00 -0.03 0.01 12 8 0.00 0.03 0.03 0.01 0.00 0.00 -0.01 -0.00 -0.01 13 8 -0.12 0.07 0.04 0.03 -0.02 -0.02 0.00 0.01 0.00 14 1 0.61 -0.44 -0.30 -0.01 0.02 -0.04 -0.01 0.01 0.01 15 1 -0.19 -0.11 0.02 0.30 -0.47 -0.12 0.16 0.14 0.01 16 7 0.00 0.03 0.00 -0.03 0.33 0.18 0.01 -0.04 -0.01 17 8 -0.02 -0.03 0.01 -0.14 -0.21 0.10 0.02 0.04 -0.02 18 8 0.01 -0.00 -0.01 0.17 -0.08 -0.23 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1439.0358 1507.5746 1560.3696 Red. masses -- 1.7167 6.0401 2.8018 Frc consts -- 2.0946 8.0882 4.0192 IR Inten -- 62.0732 230.7825 12.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.02 0.02 -0.01 0.00 -0.03 0.00 0.00 2 6 -0.03 -0.07 0.03 -0.16 0.17 -0.04 -0.03 0.14 -0.05 3 6 0.08 0.01 -0.01 0.25 -0.17 0.05 -0.01 -0.15 0.06 4 6 -0.09 0.03 -0.01 -0.29 -0.10 0.06 0.23 0.07 -0.04 5 6 -0.06 -0.06 0.03 0.14 0.33 -0.14 -0.13 0.06 -0.01 6 6 0.12 -0.08 0.03 0.00 -0.18 0.06 0.11 -0.13 0.04 7 1 -0.40 0.38 -0.12 -0.00 -0.21 0.11 -0.27 0.20 -0.05 8 1 0.13 0.58 -0.25 -0.11 -0.46 0.19 -0.18 -0.01 0.01 9 1 0.28 0.13 -0.07 0.30 0.03 -0.02 -0.73 -0.13 0.11 10 1 -0.17 0.24 -0.09 -0.23 0.24 -0.09 -0.34 0.10 -0.03 11 6 0.00 0.01 -0.01 0.11 -0.06 -0.04 0.02 -0.02 0.01 12 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 13 8 -0.01 -0.00 0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 14 1 0.03 -0.02 -0.02 0.11 -0.09 -0.02 0.02 -0.01 -0.00 15 1 -0.04 -0.07 -0.03 0.03 0.04 0.01 -0.08 -0.01 0.01 16 7 -0.01 0.05 0.03 0.02 0.04 -0.03 -0.00 0.01 0.00 17 8 -0.02 -0.03 0.01 -0.02 -0.03 0.02 -0.00 -0.01 0.00 18 8 0.03 -0.01 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 1609.9923 1633.7839 1786.1288 Red. masses -- 10.9318 5.9621 9.5561 Frc consts -- 16.6951 9.3765 17.9621 IR Inten -- 765.0394 99.3409 418.3317 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.03 -0.04 0.06 -0.01 0.00 -0.00 0.00 2 6 0.03 -0.07 0.04 0.11 -0.24 0.07 -0.02 -0.02 -0.01 3 6 -0.07 0.10 -0.04 -0.19 0.26 -0.09 0.00 0.02 -0.00 4 6 0.02 -0.06 0.02 0.07 -0.11 0.04 -0.01 -0.01 0.01 5 6 -0.00 0.19 -0.07 -0.04 0.29 -0.11 0.00 0.00 -0.00 6 6 0.04 -0.15 0.04 0.12 -0.25 0.08 -0.00 0.00 -0.00 7 1 -0.14 -0.02 0.02 -0.33 0.13 -0.01 0.01 -0.01 0.02 8 1 -0.14 -0.23 0.11 -0.24 -0.29 0.13 0.00 -0.01 0.00 9 1 -0.02 -0.08 0.04 -0.03 -0.15 0.08 0.04 -0.00 -0.01 10 1 0.17 -0.09 0.03 0.42 -0.23 0.09 0.03 -0.01 -0.02 11 6 -0.04 -0.02 -0.04 -0.03 0.04 0.00 0.34 0.40 0.47 12 8 0.02 0.02 0.03 0.00 -0.01 -0.00 -0.23 -0.24 -0.30 13 8 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.04 -0.03 -0.03 14 1 0.12 -0.03 -0.16 -0.06 0.03 0.05 0.41 -0.28 -0.21 15 1 -0.02 -0.23 -0.04 0.01 -0.01 0.01 -0.01 -0.03 0.01 16 7 -0.45 -0.22 0.45 0.11 0.10 -0.10 -0.03 -0.01 0.03 17 8 0.20 0.23 -0.16 -0.06 -0.07 0.05 0.01 0.01 -0.01 18 8 0.17 -0.04 -0.21 -0.03 0.00 0.04 0.02 -0.00 -0.02 43 44 45 A A A Frequencies -- 2954.0244 3200.7454 3210.7676 Red. masses -- 1.0766 1.0914 1.0908 Frc consts -- 5.5351 6.5876 6.6251 IR Inten -- 100.3518 0.7748 12.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -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 0.02 0.02 -0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.05 0.02 7 1 0.00 0.01 0.00 -0.07 -0.07 0.03 0.62 0.61 -0.25 8 1 0.00 -0.00 -0.00 0.18 -0.05 0.01 -0.32 0.09 -0.02 9 1 0.00 -0.00 0.00 -0.24 0.81 -0.34 -0.02 0.08 -0.03 10 1 -0.00 -0.00 -0.00 -0.22 -0.23 0.09 -0.15 -0.16 0.06 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 0.17 -0.14 0.97 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 -- 3213.1909 3226.1747 3628.3705 Red. masses -- 1.0943 1.0976 1.0664 Frc consts -- 6.6566 6.7309 8.2716 IR Inten -- 10.8670 7.2415 368.2123 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 -0.05 -0.06 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.01 -0.03 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.08 0.02 -0.01 -0.00 -0.00 0.00 6 6 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.00 0.00 -0.00 7 1 0.15 0.15 -0.06 0.23 0.23 -0.09 0.00 0.00 -0.00 8 1 0.06 -0.02 0.00 0.88 -0.25 0.05 -0.00 -0.00 0.00 9 1 -0.09 0.31 -0.13 0.04 -0.16 0.07 -0.00 0.00 0.00 10 1 0.61 0.62 -0.25 -0.05 -0.05 0.02 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 -0.04 -0.03 -0.04 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.62 0.53 0.58 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 -- 1580.122630 1789.188355 2958.721466 X 0.988398 -0.151666 -0.008115 Y 0.151536 0.988341 -0.014793 Z 0.010264 0.013392 0.999858 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05481 0.04841 0.02927 Rotational constants (GHZ): 1.14215 1.00869 0.60997 Zero-point vibrational energy 334841.5 (Joules/Mol) 80.02903 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.33 97.64 127.99 210.54 290.54 (Kelvin) 339.38 403.15 454.93 513.97 579.18 683.56 753.56 853.30 878.36 949.86 982.13 1052.20 1079.61 1133.87 1199.05 1238.56 1343.39 1356.03 1470.41 1491.84 1521.86 1535.41 1599.34 1679.27 1703.28 1729.47 1779.46 1870.81 1937.86 1961.75 1998.87 2070.45 2169.06 2245.02 2316.42 2350.65 2569.84 4250.18 4605.16 4619.58 4623.07 4641.75 5220.42 Zero-point correction= 0.127534 (Hartree/Particle) Thermal correction to Energy= 0.137784 Thermal correction to Enthalpy= 0.138729 Thermal correction to Gibbs Free Energy= 0.090600 Sum of electronic and zero-point Energies= -625.734912 Sum of electronic and thermal Energies= -625.724662 Sum of electronic and thermal Enthalpies= -625.723718 Sum of electronic and thermal Free Energies= -625.771846 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.461 37.608 101.295 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.504 Vibrational 84.684 31.647 29.526 Vibration 1 0.595 1.980 5.101 Vibration 2 0.598 1.970 4.214 Vibration 3 0.602 1.957 3.683 Vibration 4 0.617 1.907 2.719 Vibration 5 0.639 1.837 2.115 Vibration 6 0.655 1.786 1.834 Vibration 7 0.680 1.710 1.532 Vibration 8 0.703 1.643 1.330 Vibration 9 0.732 1.560 1.134 Vibration 10 0.768 1.465 0.953 Vibration 11 0.832 1.305 0.723 Vibration 12 0.879 1.197 0.601 Vibration 13 0.951 1.047 0.462 Vibration 14 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.212257D-41 -41.673137 -95.955944 Total V=0 0.973982D+17 16.988551 39.117584 Vib (Bot) 0.239474D-55 -55.620741 -128.071489 Vib (Bot) 1 0.477496D+01 0.678970 1.563386 Vib (Bot) 2 0.303987D+01 0.482854 1.111813 Vib (Bot) 3 0.231169D+01 0.363930 0.837980 Vib (Bot) 4 0.138715D+01 0.142124 0.327252 Vib (Bot) 5 0.986681D+00 -0.005823 -0.013408 Vib (Bot) 6 0.832809D+00 -0.079455 -0.182951 Vib (Bot) 7 0.686081D+00 -0.163625 -0.376759 Vib (Bot) 8 0.595863D+00 -0.224854 -0.517745 Vib (Bot) 9 0.514042D+00 -0.289001 -0.665451 Vib (Bot) 10 0.441942D+00 -0.354635 -0.816577 Vib (Bot) 11 0.353504D+00 -0.451606 -1.039861 Vib (Bot) 12 0.307129D+00 -0.512680 -1.180488 Vib (Bot) 13 0.253563D+00 -0.595913 -1.372141 Vib (Bot) 14 0.241947D+00 -0.616279 -1.419035 Vib (V=0) 0.109887D+04 3.040947 7.002039 Vib (V=0) 1 0.530107D+01 0.724363 1.667908 Vib (V=0) 2 0.358071D+01 0.553969 1.275561 Vib (V=0) 3 0.286515D+01 0.457147 1.052620 Vib (V=0) 4 0.197451D+01 0.295460 0.680321 Vib (V=0) 5 0.160614D+01 0.205783 0.473832 Vib (V=0) 6 0.147138D+01 0.167724 0.386198 Vib (V=0) 7 0.134894D+01 0.129994 0.299323 Vib (V=0) 8 0.127785D+01 0.106480 0.245180 Vib (V=0) 9 0.121710D+01 0.085328 0.196475 Vib (V=0) 10 0.116732D+01 0.067189 0.154708 Vib (V=0) 11 0.111234D+01 0.046239 0.106469 Vib (V=0) 12 0.108679D+01 0.036148 0.083233 Vib (V=0) 13 0.106062D+01 0.025560 0.058853 Vib (V=0) 14 0.105546D+01 0.023443 0.053979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.103531D+07 6.015071 13.850213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007511 -0.000011488 0.000001629 2 6 -0.000012671 0.000011036 -0.000007752 3 6 -0.000000327 -0.000005305 0.000004870 4 6 -0.000003360 -0.000020533 0.000013292 5 6 -0.000001244 -0.000018308 0.000004494 6 6 0.000015029 -0.000006372 0.000004999 7 1 0.000005721 -0.000013127 0.000003657 8 1 0.000004723 -0.000027103 0.000010813 9 1 -0.000004584 -0.000028096 0.000010617 10 1 -0.000012348 -0.000010883 0.000002223 11 6 -0.000013251 0.000013255 -0.000001308 12 8 -0.000021221 0.000009545 -0.000004469 13 8 0.000001012 0.000019893 -0.000007982 14 1 0.000009256 0.000025946 -0.000012648 15 1 -0.000012453 0.000011090 -0.000005905 16 7 0.000004542 0.000023562 -0.000005819 17 8 0.000014883 0.000012382 -0.000005097 18 8 0.000018781 0.000014505 -0.000005615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028096 RMS 0.000012432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009364 RMS 0.000002529 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 --- 0.00192 0.00343 0.00549 0.01119 0.01158 Eigenvalues --- 0.01809 0.02071 0.02215 0.02316 0.02591 Eigenvalues --- 0.03219 0.03515 0.04858 0.05395 0.06413 Eigenvalues --- 0.07546 0.11081 0.11668 0.12439 0.12902 Eigenvalues --- 0.13730 0.15289 0.15800 0.17408 0.18122 Eigenvalues --- 0.19019 0.19160 0.20728 0.21528 0.26197 Eigenvalues --- 0.28480 0.30289 0.31818 0.33302 0.36058 Eigenvalues --- 0.36112 0.36352 0.36484 0.36576 0.41096 Eigenvalues --- 0.44047 0.46422 0.49000 0.53007 0.54027 Eigenvalues --- 0.58671 0.80890 0.87093 Angle between quadratic step and forces= 66.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018460 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81356 0.00000 0.00000 0.00000 0.00000 2.81357 R2 2.79850 0.00000 0.00000 0.00002 0.00002 2.79852 R3 2.09019 -0.00000 0.00000 -0.00003 -0.00003 2.09016 R4 2.94772 0.00001 0.00000 0.00014 0.00014 2.94785 R5 2.57408 0.00000 0.00000 0.00001 0.00001 2.57409 R6 2.86951 0.00000 0.00000 0.00001 0.00001 2.86952 R7 2.66580 -0.00000 0.00000 -0.00001 -0.00001 2.66579 R8 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R9 2.65503 0.00000 0.00000 0.00002 0.00002 2.65504 R10 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R11 2.56616 -0.00000 0.00000 -0.00001 -0.00001 2.56615 R12 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R13 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R14 2.27283 0.00001 0.00000 0.00001 0.00001 2.27284 R15 2.49734 -0.00000 0.00000 -0.00001 -0.00001 2.49733 R16 1.84472 0.00001 0.00000 0.00002 0.00002 1.84474 R17 2.27655 0.00000 0.00000 -0.00001 -0.00001 2.27654 R18 2.30418 -0.00000 0.00000 -0.00001 -0.00001 2.30417 A1 2.04634 -0.00000 0.00000 -0.00001 -0.00001 2.04633 A2 1.85738 0.00000 0.00000 0.00012 0.00011 1.85749 A3 2.02387 -0.00000 0.00000 -0.00006 -0.00006 2.02381 A4 1.83739 0.00000 0.00000 0.00012 0.00012 1.83750 A5 1.87538 0.00000 0.00000 -0.00006 -0.00006 1.87532 A6 1.79733 -0.00000 0.00000 -0.00008 -0.00008 1.79724 A7 2.07508 0.00000 0.00000 0.00001 0.00001 2.07509 A8 2.13787 0.00001 0.00000 0.00004 0.00004 2.13790 A9 2.05473 -0.00001 0.00000 -0.00004 -0.00004 2.05469 A10 2.10581 0.00000 0.00000 0.00000 0.00000 2.10582 A11 2.09925 -0.00000 0.00000 -0.00002 -0.00002 2.09923 A12 2.07812 0.00000 0.00000 0.00002 0.00002 2.07814 A13 2.14550 -0.00000 0.00000 -0.00001 -0.00001 2.14549 A14 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 A15 2.07535 0.00000 0.00000 0.00000 0.00000 2.07536 A16 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A17 2.09842 0.00000 0.00000 -0.00000 -0.00000 2.09842 A18 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10817 A19 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A20 2.03853 -0.00000 0.00000 -0.00003 -0.00003 2.03850 A21 2.13136 0.00000 0.00000 0.00002 0.00002 2.13138 A22 2.05894 0.00000 0.00000 0.00002 0.00002 2.05896 A23 2.08087 -0.00001 0.00000 -0.00005 -0.00005 2.08083 A24 2.14296 0.00001 0.00000 0.00003 0.00003 2.14299 A25 1.94302 -0.00000 0.00000 -0.00002 -0.00002 1.94300 A26 2.01838 -0.00000 0.00000 -0.00001 -0.00001 2.01837 A27 2.05620 -0.00000 0.00000 0.00000 0.00000 2.05620 A28 2.20806 0.00000 0.00000 0.00002 0.00002 2.20807 D1 -0.08275 -0.00000 0.00000 0.00011 0.00011 -0.08265 D2 -3.03168 0.00000 0.00000 0.00007 0.00007 -3.03161 D3 1.96680 0.00000 0.00000 0.00033 0.00033 1.96713 D4 -0.98212 0.00000 0.00000 0.00030 0.00030 -0.98183 D5 -2.32982 -0.00000 0.00000 0.00027 0.00027 -2.32955 D6 1.00444 0.00000 0.00000 0.00023 0.00023 1.00468 D7 0.08447 0.00000 0.00000 -0.00020 -0.00020 0.08427 D8 -3.07447 -0.00000 0.00000 -0.00018 -0.00018 -3.07465 D9 -1.97587 -0.00000 0.00000 -0.00042 -0.00042 -1.97630 D10 1.14838 -0.00000 0.00000 -0.00041 -0.00041 1.14797 D11 2.40031 -0.00000 0.00000 -0.00036 -0.00036 2.39995 D12 -0.75863 -0.00000 0.00000 -0.00034 -0.00034 -0.75897 D13 -2.94424 -0.00000 0.00000 -0.00013 -0.00013 -2.94437 D14 0.23033 -0.00000 0.00000 -0.00017 -0.00017 0.23016 D15 1.01105 0.00000 0.00000 -0.00000 -0.00000 1.01105 D16 -2.09756 0.00000 0.00000 -0.00004 -0.00004 -2.09760 D17 -0.92357 0.00000 0.00000 -0.00008 -0.00008 -0.92365 D18 2.25100 -0.00000 0.00000 -0.00011 -0.00011 2.25089 D19 0.07312 0.00000 0.00000 0.00002 0.00002 0.07314 D20 -3.07073 0.00000 0.00000 0.00004 0.00004 -3.07069 D21 3.03122 0.00000 0.00000 0.00006 0.00006 3.03129 D22 -0.11263 0.00000 0.00000 0.00008 0.00008 -0.11255 D23 1.85490 0.00000 0.00000 0.00020 0.00020 1.85510 D24 -1.31686 0.00000 0.00000 0.00020 0.00020 -1.31666 D25 -1.09615 0.00000 0.00000 0.00016 0.00016 -1.09599 D26 2.01528 0.00000 0.00000 0.00016 0.00016 2.01544 D27 -0.06303 0.00000 0.00000 -0.00007 -0.00007 -0.06310 D28 3.07631 -0.00000 0.00000 -0.00004 -0.00004 3.07626 D29 3.08079 -0.00000 0.00000 -0.00008 -0.00008 3.08071 D30 -0.06305 -0.00000 0.00000 -0.00006 -0.00006 -0.06312 D31 0.06180 -0.00000 0.00000 -0.00003 -0.00003 0.06177 D32 -3.12466 -0.00000 0.00000 0.00003 0.00003 -3.12463 D33 -3.07752 -0.00000 0.00000 -0.00005 -0.00005 -3.07757 D34 0.01920 -0.00000 0.00000 0.00001 0.00001 0.01921 D35 -0.07354 0.00000 0.00000 0.00016 0.00016 -0.07338 D36 3.08633 0.00000 0.00000 0.00014 0.00014 3.08648 D37 3.11318 0.00000 0.00000 0.00010 0.00010 3.11329 D38 -0.01013 0.00000 0.00000 0.00008 0.00008 -0.01005 D39 0.13084 0.00000 0.00000 -0.00009 -0.00009 0.13076 D40 -3.04244 0.00000 0.00000 -0.00009 -0.00009 -3.04252 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-5.392522D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4809 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5599 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3621 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5185 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0815 -DE/DX = 0.0 ! ! R9 R(4,5) 1.405 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,6) 1.358 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0807 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2027 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3215 -DE/DX = 0.0 ! ! R16 R(13,14) 0.9762 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2047 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2193 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2465 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.4198 -DE/DX = 0.0 ! ! A3 A(2,1,16) 115.9592 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.2745 -DE/DX = 0.0 ! ! A5 A(6,1,16) 107.4515 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.9794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8935 -DE/DX = 0.0 ! ! A8 A(1,2,11) 122.4907 -DE/DX = 0.0 ! ! A9 A(3,2,11) 117.7276 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6543 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.2779 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.0677 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.928 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.1629 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.909 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9296 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.2305 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7892 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.075 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.7992 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.1181 -DE/DX = 0.0 ! ! A22 A(2,11,12) 117.9683 -DE/DX = 0.0 ! ! A23 A(2,11,13) 119.2251 -DE/DX = 0.0 ! ! A24 A(12,11,13) 122.7826 -DE/DX = 0.0 ! ! A25 A(11,13,14) 111.327 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.6448 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.8118 -DE/DX = 0.0 ! ! A28 A(17,16,18) 126.5125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.7415 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.7023 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 112.6892 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -56.2716 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -133.4888 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 57.5504 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 4.8397 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.1541 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -113.2092 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 65.7971 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 137.5275 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -43.4662 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -168.6926 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 13.1971 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 57.9291 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.1813 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -52.9168 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 128.9729 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 4.1894 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -175.94 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 173.6762 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -6.4532 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) 106.278 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) -75.4503 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) -62.8047 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) 115.4671 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -3.6114 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 176.2595 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 176.5165 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -3.6126 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 3.5409 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -179.0299 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.3291 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 1.1001 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -4.2133 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 176.834 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 178.3723 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.5804 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) 7.4967 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) -174.3189 -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 0.411552D+01 0.104606D+02 0.348929D+02 x 0.407253D+01 0.103513D+02 0.345284D+02 y 0.265077D+00 0.673759D+00 0.224742D+01 z -0.530800D+00 -0.134916D+01 -0.450031D+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 0.140610D+03 0.208363D+02 0.231835D+02 aniso 0.714774D+02 0.105919D+02 0.117850D+02 xx 0.167045D+03 0.247534D+02 0.275419D+02 yx -0.200187D+01 -0.296647D+00 -0.330064D+00 yy 0.952016D+02 0.141074D+02 0.156966D+02 zx -0.538803D+01 -0.798423D+00 -0.888366D+00 zy -0.104684D+02 -0.155126D+01 -0.172601D+01 zz 0.159585D+03 0.236480D+02 0.263120D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15429670 0.16733491 0.02605588 6 2.59924879 -0.10637127 -0.48307294 6 4.22252776 -0.26523331 1.50831475 6 3.30250601 -0.33960097 4.00921795 6 0.72502546 -0.11697514 4.60603688 6 -0.98173148 0.04565577 2.69666240 1 -2.99634629 0.12440302 3.04251873 1 0.11363265 -0.15554638 6.55425673 1 4.65313336 -0.58358061 5.52911019 1 6.23994270 -0.34013065 1.18982408 6 3.72548888 0.24478801 -3.09886390 8 4.90922902 2.14230351 -3.50377582 8 3.42845449 -1.55379570 -4.80577970 1 2.27893185 -2.86557350 -4.20510037 1 -0.68927398 2.07855506 -0.62963560 7 -1.93553258 -1.58992486 -1.53223785 8 -4.15466570 -1.09496967 -1.41754070 8 -0.97991576 -3.34569456 -2.67823574 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.411552D+01 0.104606D+02 0.348929D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.411552D+01 0.104606D+02 0.348929D+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 0.140610D+03 0.208363D+02 0.231835D+02 aniso 0.714774D+02 0.105919D+02 0.117850D+02 xx 0.159296D+03 0.236052D+02 0.262644D+02 yx 0.673337D+01 0.997782D+00 0.111018D+01 yy 0.946185D+02 0.140210D+02 0.156005D+02 zx -0.461928D+01 -0.684506D+00 -0.761616D+00 zy 0.559564D+01 0.829189D+00 0.922597D+00 zz 0.167916D+03 0.248827D+02 0.276857D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 2 (H2O)\\1,1\C,0.0078123321,-0.0827267775,-0.0882791188\C,-0.07368374 12,-0.0380344016,1.3976905831\C,1.0783056434,0.0651020361,2.117220547\ C,2.321099135,0.2170369175,1.4672980256\C,2.4593469928,0.1970047011,0. 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Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 1 hours 19 minutes 38.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 0.8 seconds. File lengths (MBytes): RWF= 258 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 08:32:03 2025.