Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262263/Gau-5968.inp" -scrdir="/scratch/webmo-1704971/262263/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5970. 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 3 (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 1.47793 B2 1.36695 B3 1.40793 B4 1.40857 B5 1.46888 B6 1.08402 B7 1.08214 B8 1.08524 B9 1.08278 B10 1.49709 B11 1.20536 B12 1.31727 B13 0.97152 B14 1.1051 B15 1.60342 B16 1.20178 B17 1.20626 A1 119.78285 A2 119.76053 A3 122.91246 A4 117.3531 A5 117.14405 A6 120.80467 A7 118.74928 A8 119.66812 A9 117.44683 A10 116.44939 A11 114.81801 A12 108.54358 A13 106.6718 A14 113.54146 A15 114.59642 A16 115.76539 D1 2.88359 D2 -0.77905 D3 -5.6134 D4 -173.73553 D5 178.22544 D6 -176.64586 D7 179.97207 D8 -174.01397 D9 45.74615 D10 -134.84849 D11 -177.89508 D12 115.44339 D13 -135.51934 D14 178.03913 D15 -5.37559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4779 estimate D2E/DX2 ! ! R2 R(1,6) 1.4689 estimate D2E/DX2 ! ! R3 R(1,15) 1.1051 estimate D2E/DX2 ! ! R4 R(1,16) 1.6034 estimate D2E/DX2 ! ! R5 R(2,3) 1.367 estimate D2E/DX2 ! ! R6 R(2,11) 1.4971 estimate D2E/DX2 ! ! R7 R(3,4) 1.4079 estimate D2E/DX2 ! ! R8 R(3,10) 1.0828 estimate D2E/DX2 ! ! R9 R(4,5) 1.4086 estimate D2E/DX2 ! ! R10 R(4,9) 1.0852 estimate D2E/DX2 ! ! R11 R(5,6) 1.3625 estimate D2E/DX2 ! ! R12 R(5,8) 1.0821 estimate D2E/DX2 ! ! R13 R(6,7) 1.084 estimate D2E/DX2 ! ! R14 R(11,12) 1.2054 estimate D2E/DX2 ! ! R15 R(11,13) 1.3173 estimate D2E/DX2 ! ! R16 R(13,14) 0.9715 estimate D2E/DX2 ! ! R17 R(16,17) 1.2018 estimate D2E/DX2 ! ! R18 R(16,18) 1.2063 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.3531 estimate D2E/DX2 ! ! A2 A(2,1,15) 106.6718 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.5415 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.8862 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.8073 estimate D2E/DX2 ! ! A6 A(15,1,16) 99.897 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.7828 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.4468 estimate D2E/DX2 ! ! A9 A(3,2,11) 121.7048 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7605 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.567 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.6681 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9125 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.3161 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.7493 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.123 estimate D2E/DX2 ! ! A17 A(4,5,8) 120.0139 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.8047 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.7623 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.144 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.0932 estimate D2E/DX2 ! ! A22 A(2,11,12) 116.4494 estimate D2E/DX2 ! ! A23 A(2,11,13) 114.818 estimate D2E/DX2 ! ! A24 A(12,11,13) 128.7294 estimate D2E/DX2 ! ! A25 A(11,13,14) 108.5436 estimate D2E/DX2 ! ! A26 A(1,16,17) 114.5964 estimate D2E/DX2 ! ! A27 A(1,16,18) 115.7654 estimate D2E/DX2 ! ! A28 A(17,16,18) 129.5301 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -5.6134 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -174.014 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 115.4434 estimate D2E/DX2 ! ! D4 D(15,1,2,11) -52.9572 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -135.5193 estimate D2E/DX2 ! ! D6 D(16,1,2,11) 56.0801 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 6.5079 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -173.7355 estimate D2E/DX2 ! ! D9 D(15,1,6,5) -113.9137 estimate D2E/DX2 ! ! D10 D(15,1,6,7) 65.8429 estimate D2E/DX2 ! ! D11 D(16,1,6,5) 138.1356 estimate D2E/DX2 ! ! D12 D(16,1,6,7) -42.1078 estimate D2E/DX2 ! ! D13 D(2,1,16,17) 178.0391 estimate D2E/DX2 ! ! D14 D(2,1,16,18) -5.3756 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 44.4394 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -138.9754 estimate D2E/DX2 ! ! D17 D(15,1,16,17) -68.7775 estimate D2E/DX2 ! ! D18 D(15,1,16,18) 107.8078 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 2.8836 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -177.8744 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 170.7768 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -9.9812 estimate D2E/DX2 ! ! D23 D(1,2,11,12) 45.7461 estimate D2E/DX2 ! ! D24 D(1,2,11,13) -134.8485 estimate D2E/DX2 ! ! D25 D(3,2,11,12) -122.4173 estimate D2E/DX2 ! ! D26 D(3,2,11,13) 56.9881 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.7791 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 177.4844 estimate D2E/DX2 ! ! D29 D(10,3,4,5) 179.9721 estimate D2E/DX2 ! ! D30 D(10,3,4,9) -1.7645 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 1.6105 estimate D2E/DX2 ! ! D32 D(3,4,5,8) 178.8531 estimate D2E/DX2 ! ! D33 D(9,4,5,6) -176.6459 estimate D2E/DX2 ! ! D34 D(9,4,5,8) 0.5968 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -4.5543 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 175.7013 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 178.2254 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -1.5189 estimate D2E/DX2 ! ! D39 D(2,11,13,14) -177.8951 estimate D2E/DX2 ! ! D40 D(12,11,13,14) 1.4224 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 1.477929 3 6 0 1.186396 0.000000 2.156912 4 6 0 2.399283 0.061487 1.444594 5 6 0 2.459310 0.108379 0.038089 6 6 0 1.298389 0.127615 -0.674909 7 1 0 1.286790 0.232240 -1.753804 8 1 0 3.417296 0.173685 -0.460941 9 1 0 3.325793 0.102013 2.008228 10 1 0 1.201534 -0.034580 3.239034 11 6 0 -1.301439 -0.267134 2.167974 12 8 0 -1.952768 -1.189920 1.747100 13 8 0 -1.571817 0.542699 3.171099 14 1 0 -2.413828 0.268853 3.570953 15 1 0 -0.454813 -0.955965 -0.317040 16 7 0 -1.048802 1.029959 -0.640425 17 8 0 -1.038573 1.072319 -1.841416 18 8 0 -1.771307 1.596843 0.141688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477929 0.000000 3 C 2.461667 1.366950 0.000000 4 C 2.801284 2.400303 1.407933 0.000000 5 C 2.461991 2.851857 2.474161 1.408567 0.000000 6 C 1.468878 2.517302 2.836907 2.389276 1.362525 7 H 2.187600 3.486239 3.918892 3.390656 2.144999 8 H 3.452614 3.932848 3.443870 2.163332 1.082143 9 H 3.886424 3.369351 2.146983 1.085240 2.152274 10 H 3.454883 2.132221 1.082779 2.159594 3.442163 11 C 2.542678 1.497086 2.502160 3.785051 4.338277 12 O 2.877772 2.302535 3.382042 4.538489 4.906397 13 O 3.580643 2.373175 2.988450 4.356836 5.123902 14 H 4.318629 3.206182 3.877294 5.265971 6.021159 15 H 1.105097 2.083900 3.118955 3.504916 3.122668 16 N 1.603417 2.578415 3.725858 4.144217 3.690059 17 O 2.370510 3.639582 4.699679 4.861945 4.086184 18 O 2.389040 2.733674 3.919061 4.631275 4.486020 6 7 8 9 10 6 C 0.000000 7 H 1.084018 0.000000 8 H 2.130182 2.492785 0.000000 9 H 3.363072 4.281049 2.471904 0.000000 10 H 3.918499 5.000689 4.317730 2.458865 0.000000 11 C 3.872585 4.725320 5.419592 4.644682 2.732421 12 O 4.262869 4.977309 5.964265 5.440633 3.675635 13 O 4.816862 5.702867 6.182163 5.053025 2.833609 14 H 5.641618 6.484517 7.089939 5.950899 3.643224 15 H 2.091873 2.551334 4.036093 4.562804 4.029652 16 N 2.514899 2.707574 4.550983 5.197454 4.609496 17 O 2.777516 2.474010 4.750582 5.899911 5.661649 18 O 3.499785 3.847985 5.413884 5.630179 4.592697 11 12 13 14 15 11 C 0.000000 12 O 1.205363 0.000000 13 O 1.317268 2.274833 0.000000 14 H 1.868969 2.380554 0.971523 0.000000 15 H 2.714140 2.561109 3.957374 4.522656 0.000000 16 N 3.103768 3.383089 3.877974 4.492025 2.097926 17 O 4.235380 4.339462 5.068546 5.641864 2.603543 18 O 2.793030 3.221230 3.213775 3.733129 2.908679 16 17 18 16 N 0.000000 17 O 1.201782 0.000000 18 O 1.206264 2.178240 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 -0.576574 0.419853 0.437689 2 6 0 0.280396 -0.720822 0.052025 3 6 0 -0.290120 -1.921531 -0.266350 4 6 0 -1.692410 -2.046251 -0.283723 5 6 0 -2.559423 -0.981757 0.031237 6 6 0 -2.030430 0.236082 0.337029 7 1 0 -2.652557 1.104804 0.519716 8 1 0 -3.631090 -1.124637 -0.015115 9 1 0 -2.120902 -2.998314 -0.579892 10 1 0 0.327011 -2.775073 -0.517403 11 6 0 1.753457 -0.586211 0.282756 12 8 0 2.091351 -0.149276 1.354117 13 8 0 2.508716 -0.978582 -0.722641 14 1 0 3.440502 -0.883923 -0.464432 15 1 0 -0.336297 0.655239 1.490352 16 7 0 -0.154213 1.801836 -0.257062 17 8 0 -0.861330 2.734842 0.014538 18 8 0 0.854194 1.769625 -0.918235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1694005 1.0133513 0.6260458 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 698.0092324974 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 -0.576574 0.419853 0.437689 2 C 2 1.9255 1.100 0.280396 -0.720822 0.052025 3 C 3 1.9255 1.100 -0.290120 -1.921531 -0.266350 4 C 4 1.9255 1.100 -1.692410 -2.046251 -0.283723 5 C 5 1.9255 1.100 -2.559423 -0.981757 0.031237 6 C 6 1.9255 1.100 -2.030430 0.236082 0.337029 7 H 7 1.4430 1.100 -2.652557 1.104804 0.519716 8 H 8 1.4430 1.100 -3.631090 -1.124637 -0.015115 9 H 9 1.4430 1.100 -2.120902 -2.998314 -0.579892 10 H 10 1.4430 1.100 0.327011 -2.775073 -0.517403 11 C 11 1.9255 1.100 1.753457 -0.586211 0.282756 12 O 12 1.7500 1.100 2.091351 -0.149276 1.354117 13 O 13 1.7500 1.100 2.508716 -0.978582 -0.722641 14 H 14 1.4430 1.100 3.440502 -0.883923 -0.464432 15 H 15 1.4430 1.100 -0.336297 0.655239 1.490352 16 N 16 1.8300 1.100 -0.154213 1.801836 -0.257062 17 O 17 1.7500 1.100 -0.861330 2.734842 0.014538 18 O 18 1.7500 1.100 0.854194 1.769625 -0.918235 ------------------------------------------------------------------------------ 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 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 2.89D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1463 1267. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 840 592. Error on total polarization charges = 0.00838 SCF Done: E(RB3LYP) = -625.868918164 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22413 -19.22396 -19.22063 -19.16687 -14.61507 Alpha occ. eigenvalues -- -10.36370 -10.30846 -10.29458 -10.29059 -10.28390 Alpha occ. eigenvalues -- -10.25681 -10.25035 -1.30305 -1.16627 -1.13895 Alpha occ. eigenvalues -- -1.08163 -0.95549 -0.86377 -0.85198 -0.76027 Alpha occ. eigenvalues -- -0.71764 -0.68231 -0.66062 -0.61665 -0.60843 Alpha occ. eigenvalues -- -0.59175 -0.57947 -0.55634 -0.54096 -0.53715 Alpha occ. eigenvalues -- -0.52577 -0.50007 -0.49180 -0.46073 -0.44181 Alpha occ. eigenvalues -- -0.42769 -0.41359 -0.38192 -0.37603 -0.36937 Alpha occ. eigenvalues -- -0.36146 -0.35092 -0.32811 Alpha virt. eigenvalues -- -0.19900 -0.12029 -0.08989 -0.03218 -0.01356 Alpha virt. eigenvalues -- -0.00713 0.00667 0.01738 0.02892 0.03707 Alpha virt. eigenvalues -- 0.04245 0.04531 0.06115 0.06626 0.06692 Alpha virt. eigenvalues -- 0.07481 0.07882 0.09179 0.10403 0.11308 Alpha virt. eigenvalues -- 0.11874 0.12086 0.12519 0.12785 0.13487 Alpha virt. eigenvalues -- 0.14210 0.15104 0.15338 0.15669 0.16028 Alpha virt. eigenvalues -- 0.16496 0.16977 0.17505 0.17558 0.18712 Alpha virt. eigenvalues -- 0.19014 0.19430 0.20357 0.20796 0.20941 Alpha virt. eigenvalues -- 0.22215 0.22476 0.22661 0.23519 0.24217 Alpha virt. eigenvalues -- 0.25116 0.25459 0.25836 0.26380 0.26853 Alpha virt. eigenvalues -- 0.27523 0.28050 0.28392 0.29569 0.30127 Alpha virt. eigenvalues -- 0.30904 0.31353 0.32497 0.33233 0.33841 Alpha virt. eigenvalues -- 0.34453 0.34940 0.35956 0.36998 0.37842 Alpha virt. eigenvalues -- 0.39735 0.41198 0.42731 0.43242 0.43833 Alpha virt. eigenvalues -- 0.45018 0.45830 0.47377 0.47853 0.48465 Alpha virt. eigenvalues -- 0.49162 0.50099 0.51699 0.52518 0.53460 Alpha virt. eigenvalues -- 0.54223 0.54952 0.55747 0.57111 0.59108 Alpha virt. eigenvalues -- 0.59703 0.60503 0.61492 0.62195 0.62390 Alpha virt. eigenvalues -- 0.63653 0.64837 0.66064 0.66899 0.67550 Alpha virt. eigenvalues -- 0.68662 0.70670 0.71969 0.73340 0.73772 Alpha virt. eigenvalues -- 0.75622 0.76505 0.77066 0.77957 0.80222 Alpha virt. eigenvalues -- 0.81706 0.82542 0.84630 0.85341 0.85994 Alpha virt. eigenvalues -- 0.88217 0.92206 0.95140 0.96037 0.97010 Alpha virt. eigenvalues -- 0.99621 1.00732 1.01443 1.03486 1.04419 Alpha virt. eigenvalues -- 1.06044 1.07601 1.08214 1.08826 1.10182 Alpha virt. eigenvalues -- 1.10305 1.12216 1.13331 1.14067 1.15211 Alpha virt. eigenvalues -- 1.15905 1.17382 1.18230 1.19392 1.20214 Alpha virt. eigenvalues -- 1.21212 1.22715 1.24185 1.25651 1.26511 Alpha virt. eigenvalues -- 1.26979 1.28697 1.29193 1.29940 1.32508 Alpha virt. eigenvalues -- 1.34253 1.37679 1.39894 1.40895 1.43515 Alpha virt. eigenvalues -- 1.45514 1.46693 1.46779 1.48992 1.50478 Alpha virt. eigenvalues -- 1.52096 1.54259 1.55269 1.58184 1.59897 Alpha virt. eigenvalues -- 1.60452 1.62391 1.64694 1.66163 1.67914 Alpha virt. eigenvalues -- 1.69450 1.71554 1.72212 1.74825 1.76820 Alpha virt. eigenvalues -- 1.77613 1.81774 1.83196 1.86412 1.89857 Alpha virt. eigenvalues -- 1.92995 1.93775 1.97788 2.01550 2.04576 Alpha virt. eigenvalues -- 2.07645 2.09550 2.10185 2.16336 2.20315 Alpha virt. eigenvalues -- 2.21076 2.25016 2.26024 2.28443 2.34699 Alpha virt. eigenvalues -- 2.35885 2.40220 2.48079 2.49576 2.50989 Alpha virt. eigenvalues -- 2.54172 2.56712 2.58838 2.59622 2.62077 Alpha virt. eigenvalues -- 2.62626 2.66914 2.69130 2.70411 2.71964 Alpha virt. eigenvalues -- 2.74160 2.78304 2.79013 2.81454 2.85344 Alpha virt. eigenvalues -- 2.89251 2.90686 2.94825 2.97460 2.99410 Alpha virt. eigenvalues -- 3.04525 3.06802 3.11810 3.12774 3.13899 Alpha virt. eigenvalues -- 3.15876 3.18747 3.21127 3.24435 3.27308 Alpha virt. eigenvalues -- 3.28000 3.33250 3.33842 3.35644 3.36486 Alpha virt. eigenvalues -- 3.38095 3.41727 3.43172 3.45104 3.46949 Alpha virt. eigenvalues -- 3.49678 3.51076 3.53087 3.53923 3.56370 Alpha virt. eigenvalues -- 3.58441 3.59755 3.61762 3.63313 3.64691 Alpha virt. eigenvalues -- 3.67255 3.68726 3.71904 3.74359 3.74673 Alpha virt. eigenvalues -- 3.76338 3.79997 3.84688 3.86173 3.89072 Alpha virt. eigenvalues -- 3.89902 3.92875 3.99220 4.03017 4.07285 Alpha virt. eigenvalues -- 4.25381 4.38003 4.43488 4.45092 4.54036 Alpha virt. eigenvalues -- 4.64544 4.72059 4.78739 4.79437 4.91374 Alpha virt. eigenvalues -- 4.95129 4.96924 5.01639 5.02294 5.05883 Alpha virt. eigenvalues -- 5.07898 5.11448 5.20735 5.27520 5.36541 Alpha virt. eigenvalues -- 5.48277 5.80097 5.93077 6.09327 6.29475 Alpha virt. eigenvalues -- 6.69558 6.72242 6.73468 6.75209 6.76627 Alpha virt. eigenvalues -- 6.82491 6.83484 6.89716 6.92579 6.94476 Alpha virt. eigenvalues -- 6.95674 6.97834 7.06979 7.12340 7.13546 Alpha virt. eigenvalues -- 7.19077 7.22368 7.23089 7.26774 7.31336 Alpha virt. eigenvalues -- 23.59281 23.83550 23.85277 23.94538 23.96826 Alpha virt. eigenvalues -- 24.12073 24.18250 35.49716 49.88504 49.91215 Alpha virt. eigenvalues -- 49.96244 49.98825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.550015 -2.487925 -0.043955 -1.021663 0.610184 -2.481279 2 C -2.487925 11.209648 -3.613461 0.708605 -1.339585 0.984976 3 C -0.043955 -3.613461 10.865592 -0.371688 0.989069 -1.270131 4 C -1.021663 0.708605 -0.371688 5.680735 0.041584 0.634102 5 C 0.610184 -1.339585 0.989069 0.041584 6.184506 -0.661589 6 C -2.481279 0.984976 -1.270131 0.634102 -0.661589 8.098883 7 H -0.020320 -0.000507 -0.009562 0.016135 -0.030626 0.407255 8 H 0.007399 0.005518 0.006675 -0.047950 0.430157 -0.046910 9 H -0.000526 -0.007500 -0.028571 0.405123 -0.033521 0.009980 10 H 0.001088 -0.038607 0.418662 -0.040153 0.013324 -0.001128 11 C -0.544368 -0.574610 -0.332580 -0.182794 -0.044463 0.150615 12 O -0.114040 0.119166 -0.003278 0.001176 -0.008013 0.063042 13 O 0.043254 0.092637 -0.110595 0.014571 -0.004664 -0.006623 14 H 0.022913 -0.059315 0.001883 -0.007101 0.000760 0.000876 15 H 0.449322 -0.060297 0.060996 -0.013795 0.018191 -0.094493 16 N -0.386148 0.212976 -0.136015 0.056821 -0.090203 0.129273 17 O -0.162647 0.015500 -0.017327 0.003524 0.108942 0.044190 18 O -0.028404 0.027002 0.065345 -0.005147 -0.000989 -0.047760 7 8 9 10 11 12 1 C -0.020320 0.007399 -0.000526 0.001088 -0.544368 -0.114040 2 C -0.000507 0.005518 -0.007500 -0.038607 -0.574610 0.119166 3 C -0.009562 0.006675 -0.028571 0.418662 -0.332580 -0.003278 4 C 0.016135 -0.047950 0.405123 -0.040153 -0.182794 0.001176 5 C -0.030626 0.430157 -0.033521 0.013324 -0.044463 -0.008013 6 C 0.407255 -0.046910 0.009980 -0.001128 0.150615 0.063042 7 H 0.452335 -0.004262 -0.000152 0.000038 -0.001191 0.000040 8 H -0.004262 0.487077 -0.003842 -0.000151 0.000532 -0.000009 9 H -0.000152 -0.003842 0.470703 -0.003792 0.003543 0.000031 10 H 0.000038 -0.000151 -0.003792 0.475965 -0.005055 0.001191 11 C -0.001191 0.000532 0.003543 -0.005055 6.322214 0.359742 12 O 0.000040 -0.000009 0.000031 0.001191 0.359742 8.057475 13 O 0.000015 -0.000005 0.000053 0.004497 0.277817 -0.083517 14 H -0.000000 0.000000 0.000001 -0.000486 0.033690 0.019592 15 H -0.000577 -0.000183 0.000023 -0.000142 -0.023876 0.001341 16 N -0.013931 -0.000218 0.000019 0.000488 0.095013 -0.005205 17 O 0.007913 0.000031 -0.000012 0.000032 -0.016752 0.001377 18 O -0.000304 0.000054 0.000001 0.000014 0.030581 -0.007912 13 14 15 16 17 18 1 C 0.043254 0.022913 0.449322 -0.386148 -0.162647 -0.028404 2 C 0.092637 -0.059315 -0.060297 0.212976 0.015500 0.027002 3 C -0.110595 0.001883 0.060996 -0.136015 -0.017327 0.065345 4 C 0.014571 -0.007101 -0.013795 0.056821 0.003524 -0.005147 5 C -0.004664 0.000760 0.018191 -0.090203 0.108942 -0.000989 6 C -0.006623 0.000876 -0.094493 0.129273 0.044190 -0.047760 7 H 0.000015 -0.000000 -0.000577 -0.013931 0.007913 -0.000304 8 H -0.000005 0.000000 -0.000183 -0.000218 0.000031 0.000054 9 H 0.000053 0.000001 0.000023 0.000019 -0.000012 0.000001 10 H 0.004497 -0.000486 -0.000142 0.000488 0.000032 0.000014 11 C 0.277817 0.033690 -0.023876 0.095013 -0.016752 0.030581 12 O -0.083517 0.019592 0.001341 -0.005205 0.001377 -0.007912 13 O 7.852216 0.266790 0.000506 -0.004971 0.000096 0.006369 14 H 0.266790 0.378659 -0.000016 -0.001986 0.000062 -0.001239 15 H 0.000506 -0.000016 0.398095 -0.000570 -0.007913 -0.003490 16 N -0.004971 -0.001986 -0.000570 5.976116 0.459130 0.398862 17 O 0.000096 0.000062 -0.007913 0.459130 7.753369 -0.049976 18 O 0.006369 -0.001239 -0.003490 0.398862 -0.049976 7.810924 Mulliken charges: 1 1 C -0.392901 2 C 0.805780 3 C -0.471059 4 C 0.127912 5 C -0.183063 6 C 0.086720 7 H 0.197700 8 H 0.166088 9 H 0.188439 10 H 0.174213 11 C 0.451943 12 O -0.402199 13 O -0.348446 14 H 0.344919 15 H 0.276876 16 N 0.310550 17 O -0.139539 18 O -0.193930 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116026 2 C 0.805780 3 C -0.296846 4 C 0.316351 5 C -0.016976 6 C 0.284420 11 C 0.451943 12 O -0.402199 13 O -0.003527 16 N 0.310550 17 O -0.139539 18 O -0.193930 Electronic spatial extent (au): = 1777.4762 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8686 Y= -7.2863 Z= -0.0864 Tot= 9.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3409 YY= -54.0817 ZZ= -67.9183 XY= 3.3850 XZ= -3.5437 YZ= 4.7356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4394 YY= -1.3014 ZZ= -15.1380 XY= 3.3850 XZ= -3.5437 YZ= 4.7356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8124 YYY= -50.4461 ZZZ= -2.4907 XYY= -12.1284 XXY= -29.4001 XXZ= -13.1243 XZZ= -6.8090 YZZ= 5.9097 YYZ= -3.8588 XYZ= -3.3446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.1492 YYYY= -844.4088 ZZZZ= -201.1054 XXXY= -16.6545 XXXZ= -48.5566 YYYX= 47.7985 YYYZ= 30.2776 ZZZX= -12.0513 ZZZY= 2.7468 XXYY= -271.6220 XXZZ= -236.3476 YYZZ= -182.0965 XXYZ= 14.1893 YYXZ= 14.8282 ZZXY= -4.4790 N-N= 6.980092324974D+02 E-N=-2.845489665369D+03 KE= 6.235671706024D+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 -0.002211844 0.003698415 -0.002220474 2 6 0.007682214 0.002558677 0.005522740 3 6 -0.007093916 0.001682800 -0.000868843 4 6 0.003622974 0.001475039 -0.003674252 5 6 -0.000072955 -0.001296835 0.001462107 6 6 0.000463307 0.000440067 -0.000712235 7 1 0.000558696 0.000440798 0.001217397 8 1 -0.001001037 -0.000177975 0.000482726 9 1 -0.000824633 -0.000241018 -0.000666365 10 1 0.000046442 -0.000747341 -0.000932804 11 6 0.006095734 0.000159791 -0.013121028 12 8 -0.008871169 -0.001683774 0.006708931 13 8 0.000162434 -0.002517099 0.001622060 14 1 -0.002588983 0.000748741 0.002910397 15 1 0.001488424 -0.000371523 0.000328713 16 7 0.008132279 -0.015012821 0.009041286 17 8 -0.002598551 0.005613657 -0.004692971 18 8 -0.002989415 0.005230400 -0.002407383 ------------------------------------------------------------------- Cartesian Forces: Max 0.015012821 RMS 0.004412952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014312741 RMS 0.002761633 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 0.00252 0.00804 0.01222 0.01513 Eigenvalues --- 0.01592 0.01744 0.01981 0.02008 0.02131 Eigenvalues --- 0.02278 0.02329 0.02786 0.04082 0.06513 Eigenvalues --- 0.07116 0.15980 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.18443 0.20811 0.21993 0.22876 Eigenvalues --- 0.23566 0.24406 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.32685 0.33125 0.33541 0.34965 Eigenvalues --- 0.35369 0.35513 0.35661 0.35737 0.42367 Eigenvalues --- 0.43442 0.49057 0.52058 0.53067 0.62617 Eigenvalues --- 1.01738 1.02174 1.03933 RFO step: Lambda=-4.96291558D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06762316 RMS(Int)= 0.00854872 Iteration 2 RMS(Cart)= 0.00833096 RMS(Int)= 0.00494277 Iteration 3 RMS(Cart)= 0.00014568 RMS(Int)= 0.00494110 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00494110 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00494110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79288 0.00077 0.00000 0.00206 0.00208 2.79496 R2 2.77578 0.00019 0.00000 0.00062 0.00061 2.77639 R3 2.08833 -0.00039 0.00000 -0.00115 -0.00115 2.08718 R4 3.03002 -0.00512 0.00000 -0.02127 -0.02127 3.00875 R5 2.58316 -0.00495 0.00000 -0.00964 -0.00961 2.57355 R6 2.82908 0.00425 0.00000 0.01281 0.01281 2.84189 R7 2.66061 0.00313 0.00000 0.00692 0.00693 2.66753 R8 2.04616 -0.00091 0.00000 -0.00251 -0.00251 2.04364 R9 2.66181 -0.00329 0.00000 -0.00727 -0.00729 2.65452 R10 2.05081 -0.00106 0.00000 -0.00295 -0.00295 2.04786 R11 2.57480 -0.00176 0.00000 -0.00319 -0.00321 2.57158 R12 2.04495 -0.00112 0.00000 -0.00308 -0.00308 2.04187 R13 2.04850 -0.00117 0.00000 -0.00326 -0.00326 2.04524 R14 2.27781 0.00376 0.00000 0.00366 0.00366 2.28146 R15 2.48928 0.00282 0.00000 0.00447 0.00447 2.49375 R16 1.83591 0.00324 0.00000 0.00605 0.00605 1.84197 R17 2.27104 0.00486 0.00000 0.00466 0.00466 2.27569 R18 2.27951 0.00269 0.00000 0.00263 0.00263 2.28214 A1 2.04820 0.00067 0.00000 0.00188 0.00188 2.05008 A2 1.86177 -0.00002 0.00000 0.00067 0.00066 1.86243 A3 1.98167 -0.00032 0.00000 -0.00040 -0.00040 1.98127 A4 1.88297 -0.00067 0.00000 -0.00769 -0.00767 1.87530 A5 1.91650 -0.00037 0.00000 -0.00163 -0.00165 1.91485 A6 1.74353 0.00070 0.00000 0.00766 0.00765 1.75118 A7 2.09061 -0.00142 0.00000 -0.00502 -0.00509 2.08552 A8 2.04983 0.00243 0.00000 0.01131 0.01122 2.06105 A9 2.12415 -0.00091 0.00000 -0.00171 -0.00184 2.12231 A10 2.09022 0.00102 0.00000 0.00362 0.00365 2.09387 A11 2.10429 -0.00046 0.00000 -0.00149 -0.00152 2.10277 A12 2.08860 -0.00055 0.00000 -0.00203 -0.00206 2.08654 A13 2.14523 0.00009 0.00000 0.00002 0.00002 2.14524 A14 2.06501 0.00009 0.00000 0.00091 0.00090 2.06590 A15 2.07257 -0.00018 0.00000 -0.00073 -0.00074 2.07182 A16 2.07909 -0.00036 0.00000 -0.00168 -0.00173 2.07736 A17 2.09464 0.00020 0.00000 0.00078 0.00079 2.09542 A18 2.10844 0.00015 0.00000 0.00049 0.00050 2.10893 A19 2.10770 -0.00002 0.00000 -0.00007 -0.00010 2.10760 A20 2.04455 0.00059 0.00000 0.00358 0.00359 2.04814 A21 2.13093 -0.00058 0.00000 -0.00353 -0.00352 2.12741 A22 2.03243 0.01431 0.00000 0.05574 0.05272 2.08514 A23 2.00395 -0.00466 0.00000 -0.01869 -0.02148 1.98247 A24 2.24675 -0.00968 0.00000 -0.03842 -0.04094 2.20582 A25 1.89444 0.00417 0.00000 0.02528 0.02528 1.91972 A26 2.00008 0.00436 0.00000 0.02511 -0.00013 1.99996 A27 2.02049 0.00439 0.00000 0.02522 0.00002 2.02050 A28 2.26073 -0.00855 0.00000 -0.02550 -0.05253 2.20819 D1 -0.09797 -0.00002 0.00000 -0.00490 -0.00490 -0.10288 D2 -3.03712 -0.00045 0.00000 -0.02932 -0.02937 -3.06649 D3 2.01487 -0.00047 0.00000 -0.01317 -0.01316 2.00171 D4 -0.92428 -0.00089 0.00000 -0.03759 -0.03763 -0.96190 D5 -2.36526 0.00020 0.00000 -0.00390 -0.00389 -2.36914 D6 0.97878 -0.00023 0.00000 -0.02832 -0.02835 0.95043 D7 0.11358 0.00037 0.00000 0.01564 0.01564 0.12923 D8 -3.03226 0.00025 0.00000 0.01000 0.01000 -3.02225 D9 -1.98817 0.00046 0.00000 0.01956 0.01955 -1.96862 D10 1.14918 0.00034 0.00000 0.01392 0.01391 1.16309 D11 2.41092 0.00015 0.00000 0.01516 0.01516 2.42608 D12 -0.73492 0.00003 0.00000 0.00952 0.00952 -0.72540 D13 3.10737 -0.00161 0.00000 -0.22035 -0.21742 2.88994 D14 -0.09382 0.00131 0.00000 0.17029 0.16735 0.07353 D15 0.77561 -0.00192 0.00000 -0.22111 -0.21818 0.55744 D16 -2.42558 0.00100 0.00000 0.16953 0.16660 -2.25898 D17 -1.20039 -0.00137 0.00000 -0.21553 -0.21260 -1.41299 D18 1.88160 0.00155 0.00000 0.17511 0.17218 2.05378 D19 0.05033 -0.00014 0.00000 -0.00277 -0.00274 0.04758 D20 -3.10449 0.00012 0.00000 0.00593 0.00597 -3.09852 D21 2.98062 0.00070 0.00000 0.02424 0.02414 3.00475 D22 -0.17421 0.00096 0.00000 0.03294 0.03285 -0.14135 D23 0.79842 0.00058 0.00000 0.00142 0.00277 0.80119 D24 -2.35355 -0.00213 0.00000 -0.12579 -0.12704 -2.48059 D25 -2.13658 0.00019 0.00000 -0.02313 -0.02188 -2.15847 D26 0.99463 -0.00252 0.00000 -0.15034 -0.15169 0.84294 D27 -0.01360 -0.00002 0.00000 0.00060 0.00058 -0.01302 D28 3.09769 0.00021 0.00000 0.00830 0.00830 3.10599 D29 3.14111 -0.00028 0.00000 -0.00802 -0.00805 3.13305 D30 -0.03080 -0.00004 0.00000 -0.00033 -0.00034 -0.03113 D31 0.02811 0.00028 0.00000 0.00975 0.00976 0.03787 D32 3.12158 0.00005 0.00000 0.00020 0.00021 3.12179 D33 -3.08305 0.00003 0.00000 0.00200 0.00199 -3.08106 D34 0.01042 -0.00019 0.00000 -0.00755 -0.00756 0.00286 D35 -0.07949 -0.00042 0.00000 -0.01763 -0.01761 -0.09709 D36 3.06657 -0.00030 0.00000 -0.01173 -0.01172 3.05484 D37 3.11062 -0.00019 0.00000 -0.00801 -0.00799 3.10263 D38 -0.02651 -0.00007 0.00000 -0.00210 -0.00211 -0.02862 D39 -3.10485 0.00156 0.00000 0.07536 0.07260 -3.03225 D40 0.02483 -0.00138 0.00000 -0.06994 -0.06718 -0.04235 Item Value Threshold Converged? Maximum Force 0.014313 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.268135 0.001800 NO RMS Displacement 0.069925 0.001200 NO Predicted change in Energy=-3.110648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013734 -0.033209 -0.020709 2 6 0 -0.030621 -0.010678 1.458050 3 6 0 1.146857 0.021280 2.141567 4 6 0 2.368803 0.090812 1.438274 5 6 0 2.441919 0.114631 0.035668 6 6 0 1.288039 0.114098 -0.685722 7 1 0 1.287553 0.211428 -1.763629 8 1 0 3.401830 0.186904 -0.455096 9 1 0 3.288495 0.148824 2.008504 10 1 0 1.154324 -0.002026 3.222741 11 6 0 -1.339909 -0.258665 2.155101 12 8 0 -2.040281 -1.173901 1.795390 13 8 0 -1.513088 0.482868 3.232865 14 1 0 -2.326533 0.211985 3.696571 15 1 0 -0.434403 -1.007026 -0.328297 16 7 0 -1.070342 0.956495 -0.683317 17 8 0 -0.896682 1.162177 -1.857091 18 8 0 -1.690783 1.652496 0.084192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479027 0.000000 3 C 2.454665 1.361863 0.000000 4 C 2.796515 2.401651 1.411598 0.000000 5 C 2.460745 2.855228 2.474007 1.404712 0.000000 6 C 1.469202 2.519958 2.832333 2.383264 1.360824 7 H 2.188827 3.487998 3.912353 3.381690 2.139953 8 H 3.450105 3.934576 3.443109 2.158988 1.080510 9 H 3.880150 3.368230 2.149555 1.083680 2.147077 10 H 3.447507 2.125630 1.081450 2.160532 3.439322 11 C 2.558070 1.503866 2.502510 3.793484 4.351272 12 O 2.950641 2.346405 3.421424 4.600766 4.984681 13 O 3.619412 2.364586 2.911924 4.294572 5.098994 14 H 4.384898 3.214306 3.810359 5.211599 6.012471 15 H 1.104487 2.084894 3.107736 3.490556 3.108668 16 N 1.592163 2.569415 3.710871 4.132587 3.682614 17 O 2.362380 3.621575 4.633245 4.761370 3.978209 18 O 2.380147 2.722089 3.865987 4.555506 4.409831 6 7 8 9 10 6 C 0.000000 7 H 1.082293 0.000000 8 H 2.127581 2.486569 0.000000 9 H 3.355873 4.270442 2.466499 0.000000 10 H 3.912473 4.992714 4.314332 2.460043 0.000000 11 C 3.887845 4.741412 5.430999 4.648619 2.725237 12 O 4.346558 5.065592 6.044257 5.494622 3.690003 13 O 4.830903 5.734302 6.151835 4.966472 2.711146 14 H 5.681479 6.547931 7.074681 5.863624 3.519472 15 H 2.086020 2.551459 4.019731 4.544953 4.017953 16 N 2.504316 2.698494 4.543641 5.186298 4.596215 17 O 2.691391 2.384019 4.625360 5.786658 5.600597 18 O 3.439887 3.789672 5.326679 5.545919 4.547809 11 12 13 14 15 11 C 0.000000 12 O 1.207298 0.000000 13 O 1.319636 2.255915 0.000000 14 H 1.889727 2.370044 0.974727 0.000000 15 H 2.747225 2.667720 4.008144 4.611475 0.000000 16 N 3.099338 3.409304 3.969487 4.616896 2.094247 17 O 4.279360 4.483937 5.171950 5.812959 2.693762 18 O 2.839774 3.322478 3.363591 3.940625 2.970134 16 17 18 16 N 0.000000 17 O 1.204246 0.000000 18 O 1.207657 2.153971 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 -0.623766 0.336030 0.487773 2 6 0 0.406611 -0.638162 0.067303 3 6 0 0.033402 -1.901255 -0.279081 4 6 0 -1.333199 -2.254642 -0.290444 5 6 0 -2.356415 -1.357842 0.058832 6 6 0 -2.029761 -0.077150 0.382817 7 1 0 -2.784519 0.672542 0.581961 8 1 0 -3.389349 -1.672076 0.016300 9 1 0 -1.603331 -3.256661 -0.602450 10 1 0 0.777075 -2.637957 -0.550663 11 6 0 1.851451 -0.268492 0.260676 12 8 0 2.206884 0.209179 1.310945 13 8 0 2.635585 -0.671449 -0.721260 14 1 0 3.567574 -0.493896 -0.497733 15 1 0 -0.425626 0.569727 1.548913 16 7 0 -0.437754 1.777715 -0.161786 17 8 0 -1.395366 2.500721 -0.059571 18 8 0 0.456962 1.879473 -0.966499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1873658 0.9920117 0.6234262 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 697.4014763590 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 -0.623766 0.336030 0.487773 2 C 2 1.9255 1.100 0.406611 -0.638162 0.067303 3 C 3 1.9255 1.100 0.033402 -1.901255 -0.279081 4 C 4 1.9255 1.100 -1.333199 -2.254642 -0.290444 5 C 5 1.9255 1.100 -2.356415 -1.357842 0.058832 6 C 6 1.9255 1.100 -2.029761 -0.077150 0.382817 7 H 7 1.4430 1.100 -2.784519 0.672542 0.581961 8 H 8 1.4430 1.100 -3.389349 -1.672076 0.016300 9 H 9 1.4430 1.100 -1.603331 -3.256661 -0.602450 10 H 10 1.4430 1.100 0.777075 -2.637957 -0.550663 11 C 11 1.9255 1.100 1.851451 -0.268492 0.260676 12 O 12 1.7500 1.100 2.206884 0.209179 1.310945 13 O 13 1.7500 1.100 2.635585 -0.671449 -0.721260 14 H 14 1.4430 1.100 3.567574 -0.493896 -0.497733 15 H 15 1.4430 1.100 -0.425626 0.569727 1.548913 16 N 16 1.8300 1.100 -0.437754 1.777715 -0.161786 17 O 17 1.7500 1.100 -1.395366 2.500721 -0.059571 18 O 18 1.7500 1.100 0.456962 1.879473 -0.966499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.36D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996584 0.003043 -0.008032 -0.082143 Ang= 9.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7708827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1209 7. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1314 878. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -625.863355243 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.010684292 -0.006661357 -0.001543258 2 6 -0.002183587 0.003103916 -0.001308562 3 6 -0.002827598 0.000624216 0.000678671 4 6 0.001235148 0.000202653 -0.001640046 5 6 0.000064460 -0.000922323 0.002161741 6 6 -0.000464060 -0.000135204 -0.001968192 7 1 0.000158188 0.000150802 0.000514332 8 1 -0.000037705 -0.000165246 -0.000259757 9 1 -0.000139674 0.000171578 0.000311149 10 1 0.000059387 -0.000226001 -0.000151726 11 6 0.005504904 -0.012542677 0.003292408 12 8 -0.003014984 0.004645239 -0.003255789 13 8 -0.000441874 0.005441939 0.001349829 14 1 0.000704549 -0.000179667 -0.001195854 15 1 0.003214666 -0.003319243 0.000973218 16 7 0.041064475 0.029334914 0.009557261 17 8 -0.013754915 -0.011701506 -0.012700296 18 8 -0.018457089 -0.007822033 0.005184871 ------------------------------------------------------------------- Cartesian Forces: Max 0.041064475 RMS 0.008660612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014292367 RMS 0.004134022 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 5.56D-03 DEPred=-3.11D-03 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.40D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00654 0.01165 0.01348 0.01505 Eigenvalues --- 0.01740 0.01980 0.02005 0.02116 0.02269 Eigenvalues --- 0.02326 0.02786 0.04079 0.06322 0.06898 Eigenvalues --- 0.07465 0.12563 0.15974 0.15998 0.16000 Eigenvalues --- 0.16005 0.16805 0.18645 0.20857 0.21990 Eigenvalues --- 0.22928 0.23652 0.24540 0.24981 0.25000 Eigenvalues --- 0.25290 0.32594 0.33141 0.33552 0.34966 Eigenvalues --- 0.35355 0.35496 0.35651 0.35727 0.42363 Eigenvalues --- 0.43212 0.48773 0.51767 0.52979 0.62477 Eigenvalues --- 1.01402 1.02160 1.03647 RFO step: Lambda=-6.15275131D-03 EMin= 2.30738497D-03 Quartic linear search produced a step of -0.76317. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.05767617 RMS(Int)= 0.00641704 Iteration 2 RMS(Cart)= 0.00676371 RMS(Int)= 0.00132909 Iteration 3 RMS(Cart)= 0.00007363 RMS(Int)= 0.00132762 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00132762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79496 -0.00136 -0.00158 0.00260 0.00101 2.79597 R2 2.77639 -0.00000 -0.00047 0.00099 0.00053 2.77692 R3 2.08718 0.00142 0.00088 -0.00105 -0.00017 2.08701 R4 3.00875 -0.00060 0.01623 -0.03323 -0.01700 2.99175 R5 2.57355 -0.00181 0.00734 -0.01559 -0.00826 2.56529 R6 2.84189 -0.00187 -0.00978 0.01888 0.00910 2.85100 R7 2.66753 0.00108 -0.00529 0.01116 0.00587 2.67340 R8 2.04364 -0.00015 0.00192 -0.00397 -0.00205 2.04159 R9 2.65452 -0.00059 0.00556 -0.01160 -0.00604 2.64848 R10 2.04786 0.00005 0.00225 -0.00455 -0.00230 2.04556 R11 2.57158 0.00097 0.00245 -0.00468 -0.00222 2.56937 R12 2.04187 0.00007 0.00235 -0.00475 -0.00240 2.03947 R13 2.04524 -0.00050 0.00249 -0.00530 -0.00281 2.04242 R14 2.28146 -0.00079 -0.00279 0.00559 0.00280 2.28426 R15 2.49375 0.00302 -0.00341 0.00782 0.00440 2.49815 R16 1.84197 -0.00110 -0.00462 0.00908 0.00446 1.84642 R17 2.27569 0.00839 -0.00355 0.00869 0.00514 2.28083 R18 2.28214 0.00829 -0.00201 0.00554 0.00353 2.28567 A1 2.05008 0.00093 -0.00143 0.00355 0.00211 2.05219 A2 1.86243 -0.00056 -0.00050 -0.00094 -0.00144 1.86099 A3 1.98127 -0.00308 0.00031 -0.00326 -0.00295 1.97832 A4 1.87530 -0.00155 0.00586 -0.01407 -0.00822 1.86707 A5 1.91485 0.00212 0.00126 -0.00028 0.00099 1.91584 A6 1.75118 0.00228 -0.00584 0.01606 0.01023 1.76141 A7 2.08552 0.00046 0.00388 -0.00777 -0.00386 2.08166 A8 2.06105 -0.00000 -0.00856 0.01672 0.00820 2.06926 A9 2.12231 -0.00044 0.00140 -0.00371 -0.00225 2.12006 A10 2.09387 -0.00033 -0.00279 0.00546 0.00266 2.09653 A11 2.10277 0.00021 0.00116 -0.00224 -0.00107 2.10170 A12 2.08654 0.00011 0.00157 -0.00317 -0.00158 2.08495 A13 2.14524 -0.00006 -0.00001 -0.00002 -0.00003 2.14522 A14 2.06590 -0.00031 -0.00068 0.00100 0.00032 2.06623 A15 2.07182 0.00037 0.00057 -0.00078 -0.00021 2.07161 A16 2.07736 0.00033 0.00132 -0.00229 -0.00095 2.07641 A17 2.09542 0.00008 -0.00060 0.00132 0.00072 2.09614 A18 2.10893 -0.00042 -0.00038 0.00033 -0.00004 2.10889 A19 2.10760 -0.00133 0.00008 -0.00100 -0.00091 2.10669 A20 2.04814 0.00084 -0.00274 0.00608 0.00334 2.05148 A21 2.12741 0.00049 0.00269 -0.00516 -0.00248 2.12493 A22 2.08514 0.00273 -0.04023 0.08291 0.04495 2.13009 A23 1.98247 -0.00335 0.01639 -0.03581 -0.01733 1.96514 A24 2.20582 0.00150 0.03124 -0.06252 -0.02939 2.17643 A25 1.91972 -0.00159 -0.01929 0.03697 0.01768 1.93740 A26 1.99996 0.00794 0.00010 0.04014 0.03370 2.03366 A27 2.02050 0.00289 -0.00001 0.03684 0.03029 2.05080 A28 2.20819 -0.00132 0.04009 -0.04436 -0.01082 2.19738 D1 -0.10288 0.00010 0.00374 -0.00697 -0.00323 -0.10611 D2 -3.06649 0.00009 0.02241 -0.03891 -0.01648 -3.08297 D3 2.00171 -0.00175 0.01004 -0.02373 -0.01369 1.98802 D4 -0.96190 -0.00176 0.02872 -0.05566 -0.02694 -0.98884 D5 -2.36914 -0.00081 0.00297 -0.00671 -0.00375 -2.37290 D6 0.95043 -0.00082 0.02164 -0.03865 -0.01700 0.93343 D7 0.12923 0.00016 -0.01194 0.02152 0.00958 0.13881 D8 -3.02225 0.00008 -0.00763 0.01257 0.00493 -3.01732 D9 -1.96862 0.00149 -0.01492 0.03142 0.01650 -1.95212 D10 1.16309 0.00141 -0.01062 0.02247 0.01184 1.17493 D11 2.42608 -0.00135 -0.01157 0.01979 0.00823 2.43431 D12 -0.72540 -0.00143 -0.00726 0.01084 0.00358 -0.72182 D13 2.88994 0.01429 0.16593 0.03201 0.19783 3.08778 D14 0.07353 -0.01272 -0.12772 -0.05235 -0.17995 -0.10642 D15 0.55744 0.01378 0.16651 0.03020 0.19659 0.75403 D16 -2.25898 -0.01323 -0.12714 -0.05416 -0.18119 -2.44016 D17 -1.41299 0.01371 0.16225 0.03854 0.20067 -1.21232 D18 2.05378 -0.01330 -0.13140 -0.04581 -0.17711 1.87667 D19 0.04758 -0.00031 0.00209 -0.00328 -0.00120 0.04638 D20 -3.09852 0.00001 -0.00456 0.00890 0.00433 -3.09419 D21 3.00475 -0.00025 -0.01842 0.03193 0.01354 3.01829 D22 -0.14135 0.00007 -0.02507 0.04411 0.01907 -0.12228 D23 0.80119 -0.00432 -0.00212 -0.02049 -0.02346 0.77773 D24 -2.48059 0.00205 0.09695 -0.13655 -0.03878 -2.51937 D25 -2.15847 -0.00443 0.01670 -0.05276 -0.03687 -2.19534 D26 0.84294 0.00194 0.11577 -0.16882 -0.05220 0.79074 D27 -0.01302 0.00009 -0.00044 0.00017 -0.00027 -0.01328 D28 3.10599 0.00016 -0.00633 0.01077 0.00444 3.11042 D29 3.13305 -0.00023 0.00615 -0.01191 -0.00575 3.12730 D30 -0.03113 -0.00016 0.00026 -0.00130 -0.00104 -0.03218 D31 0.03787 0.00031 -0.00745 0.01383 0.00639 0.04425 D32 3.12179 0.00008 -0.00016 0.00134 0.00117 3.12296 D33 -3.08106 0.00025 -0.00152 0.00317 0.00166 -3.07940 D34 0.00286 0.00003 0.00577 -0.00933 -0.00356 -0.00070 D35 -0.09709 -0.00034 0.01344 -0.02422 -0.01079 -0.10788 D36 3.05484 -0.00026 0.00895 -0.01491 -0.00597 3.04887 D37 3.10263 -0.00013 0.00610 -0.01165 -0.00556 3.09707 D38 -0.02862 -0.00005 0.00161 -0.00235 -0.00074 -0.02936 D39 -3.03225 -0.00360 -0.05541 0.05887 0.00538 -3.02687 D40 -0.04235 0.00337 0.05127 -0.05265 -0.00330 -0.04565 Item Value Threshold Converged? Maximum Force 0.014292 0.000450 NO RMS Force 0.004134 0.000300 NO Maximum Displacement 0.217475 0.001800 NO RMS Displacement 0.057767 0.001200 NO Predicted change in Energy=-3.806952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008903 -0.006188 -0.030756 2 6 0 -0.024716 -0.005040 1.448425 3 6 0 1.144018 0.005987 2.138875 4 6 0 2.376453 0.072969 1.447499 5 6 0 2.463973 0.114684 0.049339 6 6 0 1.317908 0.142718 -0.681686 7 1 0 1.331331 0.260187 -1.756004 8 1 0 3.428109 0.182840 -0.430826 9 1 0 3.290136 0.109765 2.026770 10 1 0 1.142040 -0.037121 3.218377 11 6 0 -1.345958 -0.233375 2.140020 12 8 0 -2.112601 -1.099347 1.788599 13 8 0 -1.466492 0.473002 3.250920 14 1 0 -2.281505 0.231603 3.732764 15 1 0 -0.404034 -0.977647 -0.355479 16 7 0 -1.030289 0.994488 -0.682781 17 8 0 -1.011765 1.082075 -1.886422 18 8 0 -1.804069 1.556894 0.057433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479564 0.000000 3 C 2.448659 1.357491 0.000000 4 C 2.792275 2.402436 1.414703 0.000000 5 C 2.459348 2.857507 2.473915 1.401517 0.000000 6 C 1.469482 2.522270 2.829222 2.378825 1.359650 7 H 2.190035 3.489639 3.907657 3.374872 2.136191 8 H 3.447717 3.935592 3.442631 2.155494 1.079242 9 H 3.874706 3.366884 2.151548 1.082463 2.143083 10 H 3.441194 2.120159 1.080364 2.161459 3.437056 11 C 2.568955 1.508682 2.501455 3.798655 4.359778 12 O 3.000971 2.381698 3.456880 4.652126 5.044197 13 O 3.629850 2.357165 2.875675 4.263869 5.082033 14 H 4.412097 3.219829 3.784917 5.190779 6.008398 15 H 1.104398 2.084207 3.096095 3.476440 3.095566 16 N 1.583165 2.559741 3.696821 4.122279 3.676945 17 O 2.381087 3.643802 4.691309 4.859357 4.094358 18 O 2.395386 2.746015 3.927968 4.648773 4.505133 6 7 8 9 10 6 C 0.000000 7 H 1.080804 0.000000 8 H 2.125438 2.481644 0.000000 9 H 3.350598 4.262502 2.462551 0.000000 10 H 3.908166 4.986851 4.311749 2.460857 0.000000 11 C 3.898673 4.752945 5.438217 4.650155 2.718732 12 O 4.406067 5.125740 6.104860 5.541501 3.710158 13 O 4.829840 5.739546 6.131604 4.925037 2.658142 14 H 5.696582 6.571147 7.066651 5.828245 3.472386 15 H 2.080075 2.550528 4.004713 4.528186 4.005918 16 N 2.497908 2.695970 4.538675 5.175952 4.582822 17 O 2.785885 2.486485 4.758137 5.896169 5.652472 18 O 3.506128 3.847173 5.431585 5.650080 4.605649 11 12 13 14 15 11 C 0.000000 12 O 1.208778 0.000000 13 O 1.321966 2.242346 0.000000 14 H 1.904806 2.362146 0.977085 0.000000 15 H 2.769238 2.744282 4.029803 4.658425 0.000000 16 N 3.094430 3.415152 3.992020 4.652373 2.094908 17 O 4.249038 4.413187 5.193267 5.823297 2.637343 18 O 2.784259 3.185552 3.389268 3.936038 2.924807 16 17 18 16 N 0.000000 17 O 1.206966 0.000000 18 O 1.209526 2.152155 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 -0.635173 0.377495 0.445430 2 6 0 0.341363 -0.669784 0.073014 3 6 0 -0.104947 -1.914615 -0.233558 4 6 0 -1.493079 -2.186991 -0.250418 5 6 0 -2.462282 -1.221682 0.054661 6 6 0 -2.062727 0.048086 0.331597 7 1 0 -2.773959 0.846444 0.489433 8 1 0 -3.510571 -1.474547 0.010937 9 1 0 -1.819059 -3.181404 -0.527196 10 1 0 0.594407 -2.704763 -0.465414 11 6 0 1.811320 -0.382529 0.254207 12 8 0 2.244441 0.137947 1.255533 13 8 0 2.555515 -0.925034 -0.694190 14 1 0 3.506570 -0.813839 -0.499706 15 1 0 -0.444791 0.624742 1.504826 16 7 0 -0.351213 1.773979 -0.244213 17 8 0 -1.146862 2.654790 -0.025396 18 8 0 0.664286 1.880503 -0.892570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689950 1.0038628 0.6130233 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 696.1982798394 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 -0.635173 0.377495 0.445430 2 C 2 1.9255 1.100 0.341363 -0.669784 0.073014 3 C 3 1.9255 1.100 -0.104947 -1.914615 -0.233558 4 C 4 1.9255 1.100 -1.493079 -2.186991 -0.250418 5 C 5 1.9255 1.100 -2.462282 -1.221682 0.054661 6 C 6 1.9255 1.100 -2.062727 0.048086 0.331597 7 H 7 1.4430 1.100 -2.773959 0.846444 0.489433 8 H 8 1.4430 1.100 -3.510571 -1.474547 0.010937 9 H 9 1.4430 1.100 -1.819059 -3.181404 -0.527196 10 H 10 1.4430 1.100 0.594407 -2.704763 -0.465414 11 C 11 1.9255 1.100 1.811320 -0.382529 0.254207 12 O 12 1.7500 1.100 2.244441 0.137947 1.255533 13 O 13 1.7500 1.100 2.555515 -0.925034 -0.694190 14 H 14 1.4430 1.100 3.506570 -0.813839 -0.499706 15 H 15 1.4430 1.100 -0.444791 0.624742 1.504826 16 N 16 1.8300 1.100 -0.351213 1.773979 -0.244213 17 O 17 1.7500 1.100 -1.146862 2.654790 -0.025396 18 O 18 1.7500 1.100 0.664286 1.880503 -0.892570 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998921 0.007943 -0.006817 -0.045243 Ang= 5.32 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999304 0.004985 0.001637 0.036941 Ang= 4.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7660812. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1093 940. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1218 1200. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -625.869881259 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004539769 0.005492668 -0.001770994 2 6 -0.005975372 0.002278028 -0.002839208 3 6 0.000322804 0.000159569 0.002012134 4 6 -0.000460784 -0.000747046 -0.000028656 5 6 0.001178756 -0.000116380 0.001027660 6 6 -0.000975134 -0.000636138 -0.000870196 7 1 -0.000519587 0.000469197 -0.001103239 8 1 0.000886645 -0.000018041 -0.000522978 9 1 0.000497340 0.000285796 0.000951559 10 1 0.000232445 -0.000045467 0.000553112 11 6 -0.001030758 -0.014973242 0.009141780 12 8 0.003633227 0.006022522 -0.007812690 13 8 0.001327844 0.008785107 0.003411052 14 1 0.002656459 -0.000845972 -0.004341149 15 1 0.000508155 -0.001470488 -0.000312770 16 7 -0.006346915 -0.001769485 -0.002152627 17 8 0.006478571 -0.002720015 -0.002902857 18 8 0.002126074 -0.000150614 0.007560067 ------------------------------------------------------------------- Cartesian Forces: Max 0.014973242 RMS 0.003904777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010399663 RMS 0.002570396 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 2 1 3 DE= -9.63D-04 DEPred=-3.81D-03 R= 2.53D-01 Trust test= 2.53D-01 RLast= 3.64D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00709 0.01187 0.01456 0.01738 Eigenvalues --- 0.01975 0.01993 0.02073 0.02227 0.02312 Eigenvalues --- 0.02381 0.02788 0.04082 0.06341 0.06776 Eigenvalues --- 0.07335 0.15900 0.15972 0.15998 0.16000 Eigenvalues --- 0.16358 0.16933 0.18969 0.20867 0.21986 Eigenvalues --- 0.22941 0.24255 0.24613 0.24980 0.25224 Eigenvalues --- 0.29572 0.33075 0.33526 0.33839 0.35004 Eigenvalues --- 0.35389 0.35554 0.35660 0.35776 0.42412 Eigenvalues --- 0.43211 0.48671 0.52029 0.53394 0.62522 Eigenvalues --- 1.00748 1.02552 1.03345 RFO step: Lambda=-1.81862841D-03 EMin= 2.30011609D-03 Quartic linear search produced a step of -0.38993. Iteration 1 RMS(Cart)= 0.04338980 RMS(Int)= 0.00328636 Iteration 2 RMS(Cart)= 0.00360325 RMS(Int)= 0.00100162 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00100160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79597 -0.00049 -0.00120 0.00060 -0.00062 2.79535 R2 2.77692 0.00059 -0.00045 0.00143 0.00099 2.77791 R3 2.08701 0.00120 0.00051 0.00141 0.00193 2.08894 R4 2.99175 -0.00546 0.01492 -0.03322 -0.01829 2.97345 R5 2.56529 0.00137 0.00697 -0.00861 -0.00166 2.56362 R6 2.85100 -0.00543 -0.00854 0.00296 -0.00558 2.84541 R7 2.67340 0.00017 -0.00499 0.00735 0.00235 2.67575 R8 2.04159 0.00056 0.00178 -0.00170 0.00008 2.04167 R9 2.64848 0.00151 0.00519 -0.00544 -0.00023 2.64825 R10 2.04556 0.00094 0.00205 -0.00146 0.00058 2.04614 R11 2.56937 0.00298 0.00212 0.00020 0.00234 2.57170 R12 2.03947 0.00102 0.00214 -0.00148 0.00066 2.04013 R13 2.04242 0.00114 0.00237 -0.00171 0.00065 2.04308 R14 2.28426 -0.00434 -0.00252 0.00123 -0.00128 2.28298 R15 2.49815 0.00308 -0.00346 0.00769 0.00423 2.50239 R16 1.84642 -0.00414 -0.00410 0.00152 -0.00258 1.84384 R17 2.28083 0.00280 -0.00382 0.00720 0.00338 2.28421 R18 2.28567 0.00319 -0.00240 0.00546 0.00306 2.28873 A1 2.05219 -0.00043 -0.00156 0.00091 -0.00067 2.05152 A2 1.86099 0.00025 0.00031 -0.00122 -0.00091 1.86008 A3 1.97832 -0.00055 0.00131 -0.00305 -0.00174 1.97658 A4 1.86707 -0.00043 0.00620 -0.01349 -0.00731 1.85976 A5 1.91584 0.00109 0.00026 0.00456 0.00484 1.92068 A6 1.76141 0.00010 -0.00697 0.01298 0.00601 1.76743 A7 2.08166 0.00165 0.00349 -0.00187 0.00165 2.08332 A8 2.06926 -0.00126 -0.00757 0.00785 0.00037 2.06962 A9 2.12006 -0.00041 0.00159 -0.00310 -0.00139 2.11867 A10 2.09653 -0.00084 -0.00246 0.00119 -0.00130 2.09522 A11 2.10170 0.00066 0.00101 0.00047 0.00152 2.10322 A12 2.08495 0.00019 0.00142 -0.00167 -0.00021 2.08474 A13 2.14522 -0.00003 0.00000 0.00009 0.00010 2.14531 A14 2.06623 -0.00053 -0.00048 -0.00133 -0.00180 2.06443 A15 2.07161 0.00056 0.00037 0.00124 0.00162 2.07323 A16 2.07641 0.00009 0.00104 -0.00087 0.00021 2.07662 A17 2.09614 0.00002 -0.00059 0.00079 0.00020 2.09634 A18 2.10889 -0.00011 -0.00018 -0.00037 -0.00054 2.10835 A19 2.10669 -0.00043 0.00039 -0.00202 -0.00161 2.10508 A20 2.05148 -0.00030 -0.00270 0.00289 0.00018 2.05166 A21 2.12493 0.00074 0.00234 -0.00097 0.00137 2.12629 A22 2.13009 -0.00589 -0.03808 0.04958 0.00641 2.13650 A23 1.96514 -0.00246 0.01514 -0.01878 -0.00868 1.95645 A24 2.17643 0.00937 0.02742 -0.00953 0.01290 2.18933 A25 1.93740 -0.00567 -0.01675 0.00465 -0.01210 1.92530 A26 2.03366 -0.00501 -0.01309 0.00927 -0.00394 2.02971 A27 2.05080 -0.00528 -0.01182 0.00578 -0.00616 2.04464 A28 2.19738 0.01040 0.02470 -0.01340 0.01118 2.20855 D1 -0.10611 -0.00011 0.00317 -0.01635 -0.01318 -0.11929 D2 -3.08297 0.00012 0.01788 -0.03528 -0.01734 -3.10031 D3 1.98802 -0.00075 0.01047 -0.03425 -0.02379 1.96422 D4 -0.98884 -0.00052 0.02518 -0.05317 -0.02796 -1.01681 D5 -2.37290 -0.00075 0.00298 -0.02096 -0.01800 -2.39089 D6 0.93343 -0.00052 0.01769 -0.03988 -0.02216 0.91126 D7 0.13881 0.00001 -0.00984 0.02444 0.01460 0.15340 D8 -3.01732 0.00011 -0.00582 0.01631 0.01048 -3.00685 D9 -1.95212 0.00030 -0.01406 0.03591 0.02185 -1.93027 D10 1.17493 0.00039 -0.01004 0.02778 0.01774 1.19267 D11 2.43431 -0.00010 -0.00912 0.02545 0.01633 2.45064 D12 -0.72182 -0.00001 -0.00511 0.01731 0.01222 -0.70961 D13 3.08778 -0.00135 0.00764 -0.02951 -0.02187 3.06590 D14 -0.10642 0.00117 0.00491 0.00206 0.00698 -0.09944 D15 0.75403 -0.00126 0.00842 -0.03232 -0.02390 0.73013 D16 -2.44016 0.00125 0.00569 -0.00074 0.00495 -2.43521 D17 -1.21232 -0.00122 0.00465 -0.02493 -0.02029 -1.23261 D18 1.87667 0.00129 0.00192 0.00664 0.00856 1.88523 D19 0.04638 0.00001 0.00154 0.00324 0.00475 0.05114 D20 -3.09419 0.00009 -0.00402 0.00965 0.00560 -3.08859 D21 3.01829 -0.00030 -0.01469 0.02380 0.00922 3.02751 D22 -0.12228 -0.00022 -0.02025 0.03021 0.01007 -0.11222 D23 0.77773 -0.00474 0.00807 -0.18721 -0.18005 0.59768 D24 -2.51937 0.00306 0.06466 -0.04639 0.01907 -2.50030 D25 -2.19534 -0.00471 0.02291 -0.20672 -0.18461 -2.37995 D26 0.79074 0.00310 0.07950 -0.06590 0.01452 0.80525 D27 -0.01328 0.00010 -0.00012 0.00297 0.00287 -0.01041 D28 3.11042 -0.00010 -0.00497 0.00285 -0.00210 3.10832 D29 3.12730 0.00002 0.00538 -0.00338 0.00204 3.12934 D30 -0.03218 -0.00018 0.00054 -0.00349 -0.00294 -0.03511 D31 0.04425 -0.00006 -0.00630 0.00492 -0.00138 0.04287 D32 3.12296 -0.00008 -0.00054 -0.00312 -0.00367 3.11928 D33 -3.07940 0.00015 -0.00142 0.00506 0.00366 -3.07575 D34 -0.00070 0.00013 0.00433 -0.00298 0.00136 0.00066 D35 -0.10788 -0.00001 0.01107 -0.01861 -0.00757 -0.11546 D36 3.04887 -0.00010 0.00690 -0.01016 -0.00327 3.04560 D37 3.09707 0.00001 0.00528 -0.01056 -0.00529 3.09178 D38 -0.02936 -0.00008 0.00111 -0.00210 -0.00098 -0.03034 D39 -3.02687 -0.00341 -0.03041 -0.07741 -0.10596 -3.13283 D40 -0.04565 0.00299 0.02748 0.07398 0.09961 0.05395 Item Value Threshold Converged? Maximum Force 0.010400 0.000450 NO RMS Force 0.002570 0.000300 NO Maximum Displacement 0.206775 0.001800 NO RMS Displacement 0.043716 0.001200 NO Predicted change in Energy=-1.719654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012216 -0.019644 -0.022536 2 6 0 -0.013848 -0.025323 1.456461 3 6 0 1.156434 -0.011413 2.142494 4 6 0 2.386058 0.070956 1.445252 5 6 0 2.466489 0.128684 0.047358 6 6 0 1.315830 0.156077 -0.678759 7 1 0 1.321767 0.288381 -1.751767 8 1 0 3.427818 0.211594 -0.436878 9 1 0 3.301333 0.111679 2.022317 10 1 0 1.160247 -0.064552 3.221586 11 6 0 -1.328489 -0.257637 2.152854 12 8 0 -2.178295 -0.989926 1.704428 13 8 0 -1.442934 0.466699 3.255469 14 1 0 -2.299019 0.290457 3.689156 15 1 0 -0.374595 -1.002532 -0.348511 16 7 0 -1.047487 0.954106 -0.658689 17 8 0 -1.019673 1.063374 -1.862173 18 8 0 -1.822409 1.497513 0.097004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479237 0.000000 3 C 2.448807 1.356611 0.000000 4 C 2.792443 2.401862 1.415947 0.000000 5 C 2.459744 2.856809 2.474967 1.401395 0.000000 6 C 1.470006 2.521927 2.830712 2.379928 1.360887 7 H 2.190901 3.489270 3.909281 3.376524 2.138397 8 H 3.448404 3.935215 3.444136 2.155795 1.079589 9 H 3.875173 3.365916 2.151787 1.082771 2.144229 10 H 3.441557 2.120308 1.080407 2.162484 3.437925 11 C 2.566408 1.505727 2.497113 3.795594 4.357087 12 O 2.953335 2.382599 3.502828 4.693183 5.056796 13 O 3.619296 2.349639 2.867755 4.253784 5.068512 14 H 4.383449 3.210397 3.797821 5.199349 5.999910 15 H 1.105419 2.083987 3.087308 3.462826 3.083524 16 N 1.573484 2.549814 3.692711 4.122591 3.678023 17 O 2.371073 3.634594 4.682730 4.850047 4.083293 18 O 2.383674 2.727278 3.915914 4.643708 4.502310 6 7 8 9 10 6 C 0.000000 7 H 1.081150 0.000000 8 H 2.126518 2.484004 0.000000 9 H 3.352612 4.265398 2.464472 0.000000 10 H 3.909677 4.988476 4.313060 2.460397 0.000000 11 C 3.896359 4.750585 5.435930 4.646363 2.715378 12 O 4.381988 5.082302 6.120240 5.598296 3.782056 13 O 4.815124 5.722568 6.117412 4.914751 2.657053 14 H 5.671320 6.535575 7.058826 5.845875 3.508729 15 H 2.075807 2.552103 3.992524 4.513839 3.997642 16 N 2.494498 2.692838 4.541903 5.177810 4.579114 17 O 2.770962 2.468835 4.747333 5.887791 5.645252 18 O 3.499971 3.842629 5.431712 5.646246 4.593397 11 12 13 14 15 11 C 0.000000 12 O 1.208099 0.000000 13 O 1.324205 2.251275 0.000000 14 H 1.898041 2.364973 0.975719 0.000000 15 H 2.778779 2.732774 4.035921 4.655962 0.000000 16 N 3.074419 3.262255 3.964161 4.572802 2.092230 17 O 4.238028 4.275405 5.169664 5.749033 2.641073 18 O 2.747913 2.982921 3.344021 3.819384 2.923161 16 17 18 16 N 0.000000 17 O 1.208754 0.000000 18 O 1.211142 2.161304 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 -0.603085 0.427426 0.443451 2 6 0 0.273893 -0.712779 0.098510 3 6 0 -0.282192 -1.915355 -0.192990 4 6 0 -1.690769 -2.055739 -0.226300 5 6 0 -2.568221 -0.996922 0.043684 6 6 0 -2.053787 0.236027 0.302926 7 1 0 -2.687249 1.102809 0.430599 8 1 0 -3.635371 -1.149520 -0.014773 9 1 0 -2.104055 -3.020401 -0.492787 10 1 0 0.342058 -2.772631 -0.399554 11 6 0 1.760229 -0.560578 0.285202 12 8 0 2.236574 0.092857 1.182767 13 8 0 2.447167 -1.173528 -0.666600 14 1 0 3.405120 -1.065227 -0.516186 15 1 0 -0.417379 0.657098 1.508681 16 7 0 -0.167968 1.775263 -0.242012 17 8 0 -0.893296 2.725510 -0.063081 18 8 0 0.866584 1.766230 -0.871684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1851470 1.0174839 0.6158203 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 698.4443986875 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 -0.603085 0.427426 0.443451 2 C 2 1.9255 1.100 0.273893 -0.712779 0.098510 3 C 3 1.9255 1.100 -0.282192 -1.915355 -0.192990 4 C 4 1.9255 1.100 -1.690769 -2.055739 -0.226300 5 C 5 1.9255 1.100 -2.568221 -0.996922 0.043684 6 C 6 1.9255 1.100 -2.053787 0.236027 0.302926 7 H 7 1.4430 1.100 -2.687249 1.102809 0.430599 8 H 8 1.4430 1.100 -3.635371 -1.149520 -0.014773 9 H 9 1.4430 1.100 -2.104055 -3.020401 -0.492787 10 H 10 1.4430 1.100 0.342058 -2.772631 -0.399554 11 C 11 1.9255 1.100 1.760229 -0.560578 0.285202 12 O 12 1.7500 1.100 2.236574 0.092857 1.182767 13 O 13 1.7500 1.100 2.447167 -1.173528 -0.666600 14 H 14 1.4430 1.100 3.405120 -1.065227 -0.516186 15 H 15 1.4430 1.100 -0.417379 0.657098 1.508681 16 N 16 1.8300 1.100 -0.167968 1.775263 -0.242012 17 O 17 1.7500 1.100 -0.893296 2.725510 -0.063081 18 O 18 1.7500 1.100 0.866584 1.766230 -0.871684 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998996 0.008791 0.001737 0.043889 Ang= 5.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7584300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 951 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1331 1148. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -625.870669655 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004147874 0.003856017 -0.001403956 2 6 -0.001821301 -0.004196075 0.002294733 3 6 0.001898989 0.000491280 0.000637914 4 6 -0.000061597 -0.000002193 0.000517196 5 6 0.001034248 0.000000316 0.000973563 6 6 -0.000840678 -0.001041398 -0.000043095 7 1 -0.000534936 0.000464926 -0.000757470 8 1 0.000587032 0.000013089 -0.000422673 9 1 0.000407743 -0.000038231 0.000486283 10 1 0.000225934 -0.000079183 0.000521251 11 6 -0.011298114 0.004567715 -0.007131731 12 8 0.007475805 -0.001711827 0.001002518 13 8 0.003320370 0.000377364 0.005862658 14 1 0.001829243 -0.000781472 -0.002390319 15 1 0.000310392 -0.001360257 -0.000005471 16 7 -0.003947300 0.001608740 -0.000909896 17 8 0.003115066 -0.002132546 -0.000949035 18 8 0.002446977 -0.000036265 0.001717531 ------------------------------------------------------------------- Cartesian Forces: Max 0.011298114 RMS 0.002822998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364910 RMS 0.001682005 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 2 1 3 4 DE= -7.88D-04 DEPred=-1.72D-03 R= 4.58D-01 Trust test= 4.58D-01 RLast= 3.09D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00580 0.01209 0.01496 0.01737 Eigenvalues --- 0.01981 0.02004 0.02117 0.02272 0.02325 Eigenvalues --- 0.02785 0.04045 0.05395 0.06166 0.07031 Eigenvalues --- 0.07166 0.15832 0.15971 0.15997 0.16003 Eigenvalues --- 0.16202 0.17246 0.19517 0.20921 0.22005 Eigenvalues --- 0.22947 0.24265 0.24638 0.25213 0.25310 Eigenvalues --- 0.30065 0.33074 0.33582 0.34156 0.34983 Eigenvalues --- 0.35398 0.35588 0.35679 0.35894 0.42400 Eigenvalues --- 0.43195 0.48600 0.52338 0.53681 0.62207 Eigenvalues --- 1.00163 1.02799 1.03239 RFO step: Lambda=-8.85017179D-04 EMin= 2.30016626D-03 Quartic linear search produced a step of -0.33731. Iteration 1 RMS(Cart)= 0.03653934 RMS(Int)= 0.00099695 Iteration 2 RMS(Cart)= 0.00125052 RMS(Int)= 0.00021643 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00021643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79535 0.00110 0.00021 0.00085 0.00107 2.79642 R2 2.77791 0.00024 -0.00033 0.00093 0.00060 2.77851 R3 2.08894 0.00111 -0.00065 0.00266 0.00201 2.09095 R4 2.97345 -0.00141 0.00617 -0.01144 -0.00527 2.96818 R5 2.56362 0.00261 0.00056 0.00211 0.00267 2.56629 R6 2.84541 -0.00276 0.00188 -0.00815 -0.00627 2.83914 R7 2.67575 -0.00013 -0.00079 0.00052 -0.00028 2.67548 R8 2.04167 0.00053 -0.00003 0.00091 0.00088 2.04255 R9 2.64825 0.00067 0.00008 0.00110 0.00118 2.64943 R10 2.04614 0.00061 -0.00020 0.00135 0.00116 2.04730 R11 2.57170 0.00231 -0.00079 0.00349 0.00270 2.57441 R12 2.04013 0.00072 -0.00022 0.00153 0.00131 2.04144 R13 2.04308 0.00081 -0.00022 0.00166 0.00144 2.04451 R14 2.28298 -0.00459 0.00043 -0.00300 -0.00257 2.28041 R15 2.50239 0.00221 -0.00143 0.00355 0.00212 2.50451 R16 1.84384 -0.00252 0.00087 -0.00414 -0.00327 1.84057 R17 2.28421 0.00083 -0.00114 0.00189 0.00075 2.28496 R18 2.28873 -0.00052 -0.00103 0.00136 0.00033 2.28906 A1 2.05152 -0.00094 0.00023 -0.00224 -0.00201 2.04951 A2 1.86008 -0.00072 0.00031 -0.00407 -0.00378 1.85630 A3 1.97658 0.00301 0.00059 0.00643 0.00702 1.98360 A4 1.85976 0.00028 0.00247 -0.00568 -0.00322 1.85654 A5 1.92068 -0.00192 -0.00163 -0.00070 -0.00234 1.91834 A6 1.76743 0.00038 -0.00203 0.00648 0.00445 1.77188 A7 2.08332 0.00053 -0.00056 0.00261 0.00205 2.08537 A8 2.06962 -0.00066 -0.00012 -0.00241 -0.00255 2.06707 A9 2.11867 0.00010 0.00047 -0.00119 -0.00073 2.11794 A10 2.09522 0.00009 0.00044 -0.00071 -0.00027 2.09495 A11 2.10322 0.00018 -0.00051 0.00144 0.00092 2.10414 A12 2.08474 -0.00028 0.00007 -0.00073 -0.00067 2.08408 A13 2.14531 -0.00040 -0.00003 -0.00076 -0.00080 2.14452 A14 2.06443 -0.00000 0.00061 -0.00125 -0.00065 2.06378 A15 2.07323 0.00041 -0.00055 0.00202 0.00148 2.07470 A16 2.07662 0.00021 -0.00007 0.00056 0.00049 2.07712 A17 2.09634 0.00002 -0.00007 0.00018 0.00011 2.09645 A18 2.10835 -0.00022 0.00018 -0.00084 -0.00065 2.10769 A19 2.10508 0.00060 0.00054 0.00065 0.00119 2.10627 A20 2.05166 -0.00082 -0.00006 -0.00233 -0.00240 2.04926 A21 2.12629 0.00022 -0.00046 0.00178 0.00131 2.12760 A22 2.13650 -0.00387 -0.00216 -0.00973 -0.01089 2.12560 A23 1.95645 -0.00124 0.00293 -0.00750 -0.00358 1.95287 A24 2.18933 0.00536 -0.00435 0.01796 0.01457 2.20390 A25 1.92530 -0.00336 0.00408 -0.01841 -0.01432 1.91098 A26 2.02971 -0.00397 0.00133 -0.01067 -0.00930 2.02041 A27 2.04464 -0.00074 0.00208 -0.00675 -0.00462 2.04001 A28 2.20855 0.00474 -0.00377 0.01761 0.01389 2.22244 D1 -0.11929 0.00059 0.00445 0.00142 0.00586 -0.11343 D2 -3.10031 0.00078 0.00585 0.00833 0.01418 -3.08614 D3 1.96422 -0.00018 0.00803 -0.01047 -0.00244 1.96179 D4 -1.01681 0.00001 0.00943 -0.00356 0.00589 -1.01092 D5 -2.39089 0.00129 0.00607 -0.00201 0.00406 -2.38684 D6 0.91126 0.00148 0.00748 0.00491 0.01238 0.92364 D7 0.15340 -0.00084 -0.00492 -0.00121 -0.00613 0.14728 D8 -3.00685 -0.00063 -0.00353 0.00414 0.00061 -3.00624 D9 -1.93027 0.00047 -0.00737 0.00982 0.00246 -1.92781 D10 1.19267 0.00067 -0.00598 0.01518 0.00920 1.20186 D11 2.45064 0.00074 -0.00551 0.00544 -0.00007 2.45057 D12 -0.70961 0.00095 -0.00412 0.01079 0.00666 -0.70294 D13 3.06590 -0.00048 0.00738 0.05258 0.05995 3.12586 D14 -0.09944 0.00077 -0.00235 0.06100 0.05864 -0.04080 D15 0.73013 -0.00009 0.00806 0.05052 0.05857 0.78871 D16 -2.43521 0.00116 -0.00167 0.05894 0.05726 -2.37795 D17 -1.23261 0.00012 0.00684 0.05408 0.06094 -1.17167 D18 1.88523 0.00136 -0.00289 0.06250 0.05963 1.94486 D19 0.05114 -0.00002 -0.00160 -0.00021 -0.00181 0.04933 D20 -3.08859 -0.00002 -0.00189 0.00379 0.00190 -3.08669 D21 3.02751 -0.00029 -0.00311 -0.00743 -0.01054 3.01697 D22 -0.11222 -0.00029 -0.00340 -0.00343 -0.00683 -0.11905 D23 0.59768 0.00291 0.06073 -0.05716 0.00328 0.60096 D24 -2.50030 -0.00335 -0.00643 -0.07509 -0.08121 -2.58151 D25 -2.37995 0.00306 0.06227 -0.05046 0.01150 -2.36845 D26 0.80525 -0.00320 -0.00490 -0.06839 -0.07299 0.73226 D27 -0.01041 -0.00029 -0.00097 -0.00124 -0.00221 -0.01262 D28 3.10832 -0.00008 0.00071 -0.00110 -0.00039 3.10793 D29 3.12934 -0.00029 -0.00069 -0.00519 -0.00588 3.12346 D30 -0.03511 -0.00008 0.00099 -0.00505 -0.00406 -0.03917 D31 0.04287 0.00004 0.00046 0.00158 0.00204 0.04491 D32 3.11928 0.00024 0.00124 -0.00012 0.00112 3.12041 D33 -3.07575 -0.00017 -0.00123 0.00148 0.00024 -3.07551 D34 0.00066 0.00003 -0.00046 -0.00022 -0.00068 -0.00002 D35 -0.11546 0.00044 0.00255 -0.00047 0.00209 -0.11337 D36 3.04560 0.00024 0.00110 -0.00601 -0.00491 3.04069 D37 3.09178 0.00022 0.00178 0.00120 0.00299 3.09477 D38 -0.03034 0.00002 0.00033 -0.00434 -0.00401 -0.03436 D39 -3.13283 0.00318 0.03574 0.00777 0.04412 -3.08871 D40 0.05395 -0.00303 -0.03360 -0.00996 -0.04417 0.00978 Item Value Threshold Converged? Maximum Force 0.005365 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.151359 0.001800 NO RMS Displacement 0.036561 0.001200 NO Predicted change in Energy=-7.360651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003991 -0.007806 -0.027142 2 6 0 -0.025622 -0.003259 1.452356 3 6 0 1.142880 0.009513 2.144213 4 6 0 2.375738 0.078805 1.451571 5 6 0 2.461364 0.121728 0.052830 6 6 0 1.312556 0.149576 -0.678862 7 1 0 1.321967 0.275366 -1.753394 8 1 0 3.425397 0.194053 -0.429269 9 1 0 3.288948 0.119354 2.033055 10 1 0 1.142712 -0.038053 3.224039 11 6 0 -1.339989 -0.234928 2.142287 12 8 0 -2.175010 -0.977365 1.686493 13 8 0 -1.418035 0.422505 3.290409 14 1 0 -2.261040 0.210361 3.729720 15 1 0 -0.385451 -0.993957 -0.343598 16 7 0 -1.040067 0.966420 -0.681288 17 8 0 -1.036991 1.005530 -1.889801 18 8 0 -1.771904 1.570650 0.071446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479801 0.000000 3 C 2.451969 1.358024 0.000000 4 C 2.796297 2.402763 1.415801 0.000000 5 C 2.462083 2.856465 2.474848 1.402017 0.000000 6 C 1.470323 2.521145 2.831636 2.382039 1.362317 7 H 2.190249 3.488618 3.910766 3.379478 2.141092 8 H 3.450865 3.935604 3.444814 2.156995 1.080283 9 H 3.879629 3.367288 2.151750 1.083384 2.146204 10 H 3.444964 2.122517 1.080873 2.162325 3.438159 11 C 2.562087 1.502410 2.494874 3.792380 4.352392 12 O 2.936773 2.371407 3.491681 4.677606 5.037144 13 O 3.635034 2.344894 2.835951 4.229914 5.061830 14 H 4.392264 3.198299 3.760432 5.167880 5.985690 15 H 1.106483 2.082405 3.087387 3.463759 3.083223 16 N 1.570695 2.553784 3.696537 4.123673 3.675929 17 O 2.362201 3.634630 4.692244 4.865214 4.097976 18 O 2.378034 2.726463 3.902496 4.618797 4.474402 6 7 8 9 10 6 C 0.000000 7 H 1.081910 0.000000 8 H 2.127997 2.486833 0.000000 9 H 3.355821 4.269725 2.467233 0.000000 10 H 3.911098 4.990511 4.314068 2.459583 0.000000 11 C 3.891365 4.745812 5.431927 4.643761 2.715282 12 O 4.362112 5.062707 6.100265 5.583703 3.775399 13 O 4.825529 5.741882 6.111222 4.881448 2.602681 14 H 5.675376 6.550321 7.045071 5.804251 3.450066 15 H 2.074440 2.552250 3.992652 4.515436 3.997134 16 N 2.490397 2.684431 4.538770 5.179339 4.585311 17 O 2.778381 2.473141 4.764930 5.906595 5.656106 18 O 3.477975 3.818355 5.399784 5.618398 4.584949 11 12 13 14 15 11 C 0.000000 12 O 1.206740 0.000000 13 O 1.325328 2.259468 0.000000 14 H 1.888535 2.364926 0.973990 0.000000 15 H 2.768916 2.706301 4.034675 4.643290 0.000000 16 N 3.083142 3.266922 4.026547 4.638901 2.094190 17 O 4.229453 4.244624 5.226824 5.805998 2.610210 18 O 2.781194 3.043559 3.435867 3.933524 2.944779 16 17 18 16 N 0.000000 17 O 1.209149 0.000000 18 O 1.211317 2.169320 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 -0.621110 0.400345 0.433761 2 6 0 0.325996 -0.682057 0.085612 3 6 0 -0.150835 -1.920980 -0.200624 4 6 0 -1.546960 -2.155093 -0.223369 5 6 0 -2.490673 -1.156192 0.054577 6 6 0 -2.057063 0.109975 0.308963 7 1 0 -2.745134 0.934848 0.438083 8 1 0 -3.546539 -1.379193 0.005300 9 1 0 -1.896407 -3.146319 -0.486195 10 1 0 0.527539 -2.736626 -0.407548 11 6 0 1.795862 -0.434504 0.273883 12 8 0 2.215313 0.244728 1.178828 13 8 0 2.524967 -1.082076 -0.623642 14 1 0 3.470440 -0.936294 -0.440653 15 1 0 -0.442766 0.639740 1.499212 16 7 0 -0.290894 1.772494 -0.255620 17 8 0 -1.051305 2.680131 -0.010649 18 8 0 0.703253 1.813145 -0.946495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1738138 1.0212970 0.6155529 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 698.0584059613 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 -0.621110 0.400345 0.433761 2 C 2 1.9255 1.100 0.325996 -0.682057 0.085612 3 C 3 1.9255 1.100 -0.150835 -1.920980 -0.200624 4 C 4 1.9255 1.100 -1.546960 -2.155093 -0.223369 5 C 5 1.9255 1.100 -2.490673 -1.156192 0.054577 6 C 6 1.9255 1.100 -2.057063 0.109975 0.308963 7 H 7 1.4430 1.100 -2.745134 0.934848 0.438083 8 H 8 1.4430 1.100 -3.546539 -1.379193 0.005300 9 H 9 1.4430 1.100 -1.896407 -3.146319 -0.486195 10 H 10 1.4430 1.100 0.527539 -2.736626 -0.407548 11 C 11 1.9255 1.100 1.795862 -0.434504 0.273883 12 O 12 1.7500 1.100 2.215313 0.244728 1.178828 13 O 13 1.7500 1.100 2.524967 -1.082076 -0.623642 14 H 14 1.4430 1.100 3.470440 -0.936294 -0.440653 15 H 15 1.4430 1.100 -0.442766 0.639740 1.499212 16 N 16 1.8300 1.100 -0.290894 1.772494 -0.255620 17 O 17 1.7500 1.100 -1.051305 2.680131 -0.010649 18 O 18 1.7500 1.100 0.703253 1.813145 -0.946495 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999515 0.002417 -0.001062 -0.031022 Ang= 3.57 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= 7498683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1292 448. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1498 1186. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -625.871569729 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.002362123 0.002399190 -0.000775069 2 6 -0.000890598 -0.001275692 0.000113904 3 6 0.001218014 0.000311434 0.000136740 4 6 -0.000285877 -0.000184798 -0.000109697 5 6 0.000577413 -0.000022597 0.000609713 6 6 -0.000145064 -0.000323279 0.000026319 7 1 -0.000131065 0.000188333 -0.000334889 8 1 0.000241535 -0.000067267 -0.000175443 9 1 0.000224779 0.000006307 0.000160650 10 1 -0.000076630 0.000007451 0.000052581 11 6 -0.001843390 -0.001595633 -0.002018576 12 8 0.002450500 0.001439735 0.000137694 13 8 -0.000409708 0.000548814 0.002052322 14 1 0.000415219 0.000029865 -0.000409258 15 1 0.000408600 -0.000537219 0.000228592 16 7 -0.001690592 -0.001690115 0.000505915 17 8 0.000861007 0.000082297 0.000319399 18 8 0.001437980 0.000683174 -0.000520897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450500 RMS 0.000967474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630558 RMS 0.000601655 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -9.00D-04 DEPred=-7.36D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.5227D-01 5.9222D-01 Trust test= 1.22D+00 RLast= 1.97D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00601 0.01220 0.01494 0.01736 Eigenvalues --- 0.01980 0.02002 0.02122 0.02276 0.02325 Eigenvalues --- 0.02785 0.04005 0.05813 0.06636 0.06939 Eigenvalues --- 0.07779 0.15930 0.15971 0.15996 0.16004 Eigenvalues --- 0.16452 0.17335 0.18966 0.20901 0.21996 Eigenvalues --- 0.22945 0.23861 0.24576 0.25157 0.25366 Eigenvalues --- 0.30864 0.33083 0.33571 0.34138 0.35059 Eigenvalues --- 0.35371 0.35521 0.35696 0.35762 0.42435 Eigenvalues --- 0.43214 0.48669 0.51912 0.53404 0.61350 Eigenvalues --- 1.01336 1.01626 1.03041 RFO step: Lambda=-2.98275056D-04 EMin= 1.80271408D-03 Quartic linear search produced a step of 0.18213. Iteration 1 RMS(Cart)= 0.04433229 RMS(Int)= 0.00204184 Iteration 2 RMS(Cart)= 0.00215032 RMS(Int)= 0.00005176 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00005161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79642 0.00013 0.00019 0.00056 0.00076 2.79718 R2 2.77851 0.00042 0.00011 0.00183 0.00195 2.78046 R3 2.09095 0.00028 0.00037 0.00150 0.00187 2.09282 R4 2.96818 -0.00113 -0.00096 -0.01156 -0.01252 2.95566 R5 2.56629 0.00107 0.00049 0.00099 0.00148 2.56778 R6 2.83914 -0.00071 -0.00114 -0.00226 -0.00340 2.83574 R7 2.67548 -0.00009 -0.00005 0.00105 0.00099 2.67647 R8 2.04255 0.00005 0.00016 -0.00016 -0.00000 2.04255 R9 2.64943 -0.00002 0.00021 -0.00129 -0.00108 2.64835 R10 2.04730 0.00028 0.00021 0.00072 0.00093 2.04822 R11 2.57441 0.00092 0.00049 0.00224 0.00273 2.57713 R12 2.04144 0.00029 0.00024 0.00075 0.00099 2.04242 R13 2.04451 0.00035 0.00026 0.00084 0.00110 2.04562 R14 2.28041 -0.00263 -0.00047 -0.00309 -0.00356 2.27685 R15 2.50451 0.00170 0.00039 0.00503 0.00541 2.50992 R16 1.84057 -0.00055 -0.00059 -0.00103 -0.00162 1.83895 R17 2.28496 -0.00031 0.00014 0.00127 0.00140 2.28637 R18 2.28906 -0.00086 0.00006 0.00025 0.00031 2.28936 A1 2.04951 -0.00039 -0.00037 -0.00152 -0.00192 2.04760 A2 1.85630 -0.00043 -0.00069 -0.00887 -0.00965 1.84665 A3 1.98360 0.00117 0.00128 0.00901 0.01028 1.99388 A4 1.85654 0.00007 -0.00059 -0.00723 -0.00786 1.84868 A5 1.91834 -0.00062 -0.00043 -0.00084 -0.00128 1.91706 A6 1.77188 0.00022 0.00081 0.00933 0.01017 1.78205 A7 2.08537 0.00018 0.00037 0.00058 0.00095 2.08632 A8 2.06707 -0.00105 -0.00046 -0.00467 -0.00515 2.06192 A9 2.11794 0.00086 -0.00013 0.00308 0.00292 2.12086 A10 2.09495 0.00007 -0.00005 0.00085 0.00079 2.09575 A11 2.10414 -0.00011 0.00017 -0.00087 -0.00071 2.10344 A12 2.08408 0.00004 -0.00012 -0.00001 -0.00014 2.08393 A13 2.14452 -0.00005 -0.00015 -0.00043 -0.00058 2.14393 A14 2.06378 0.00001 -0.00012 -0.00012 -0.00024 2.06354 A15 2.07470 0.00004 0.00027 0.00060 0.00087 2.07557 A16 2.07712 -0.00001 0.00009 -0.00032 -0.00023 2.07689 A17 2.09645 0.00006 0.00002 0.00071 0.00073 2.09718 A18 2.10769 -0.00005 -0.00012 -0.00046 -0.00058 2.10712 A19 2.10627 0.00024 0.00022 0.00120 0.00142 2.10769 A20 2.04926 -0.00025 -0.00044 -0.00116 -0.00160 2.04765 A21 2.12760 0.00001 0.00024 -0.00002 0.00021 2.12781 A22 2.12560 -0.00180 -0.00198 -0.00048 -0.00267 2.12293 A23 1.95287 0.00112 -0.00065 0.00103 0.00016 1.95303 A24 2.20390 0.00066 0.00265 0.00024 0.00267 2.20657 A25 1.91098 -0.00037 -0.00261 -0.00180 -0.00441 1.90657 A26 2.02041 -0.00095 -0.00169 -0.00161 -0.00343 2.01699 A27 2.04001 0.00058 -0.00084 0.00459 0.00362 2.04364 A28 2.22244 0.00040 0.00253 -0.00228 0.00012 2.22256 D1 -0.11343 0.00030 0.00107 0.00639 0.00744 -0.10599 D2 -3.08614 0.00031 0.00258 0.01269 0.01524 -3.07089 D3 1.96179 -0.00017 -0.00044 -0.01056 -0.01096 1.95082 D4 -1.01092 -0.00016 0.00107 -0.00426 -0.00316 -1.01408 D5 -2.38684 0.00041 0.00074 -0.00026 0.00046 -2.38637 D6 0.92364 0.00042 0.00225 0.00605 0.00827 0.93191 D7 0.14728 -0.00037 -0.00112 -0.00301 -0.00411 0.14317 D8 -3.00624 -0.00033 0.00011 -0.00078 -0.00066 -3.00690 D9 -1.92781 0.00037 0.00045 0.01481 0.01525 -1.91255 D10 1.20186 0.00041 0.00167 0.01704 0.01870 1.22057 D11 2.45057 0.00035 -0.00001 0.00797 0.00795 2.45852 D12 -0.70294 0.00039 0.00121 0.01020 0.01140 -0.69154 D13 3.12586 -0.00048 0.01092 0.08555 0.09645 -3.06087 D14 -0.04080 0.00089 0.01068 0.11294 0.12361 0.08280 D15 0.78871 -0.00041 0.01067 0.08021 0.09086 0.87956 D16 -2.37795 0.00096 0.01043 0.10760 0.11801 -2.25994 D17 -1.17167 -0.00037 0.01110 0.08423 0.09536 -1.07631 D18 1.94486 0.00100 0.01086 0.11162 0.12251 2.06737 D19 0.04933 -0.00005 -0.00033 -0.00449 -0.00482 0.04451 D20 -3.08669 -0.00002 0.00035 0.00201 0.00236 -3.08433 D21 3.01697 -0.00026 -0.00192 -0.01176 -0.01370 3.00327 D22 -0.11905 -0.00023 -0.00124 -0.00526 -0.00652 -0.12557 D23 0.60096 -0.00014 0.00060 -0.07048 -0.06993 0.53103 D24 -2.58151 -0.00037 -0.01479 -0.05075 -0.06549 -2.64700 D25 -2.36845 -0.00005 0.00209 -0.06378 -0.06174 -2.43019 D26 0.73226 -0.00028 -0.01329 -0.04405 -0.05730 0.67496 D27 -0.01262 -0.00010 -0.00040 -0.00070 -0.00110 -0.01372 D28 3.10793 -0.00002 -0.00007 0.00173 0.00165 3.10958 D29 3.12346 -0.00013 -0.00107 -0.00713 -0.00821 3.11526 D30 -0.03917 -0.00005 -0.00074 -0.00470 -0.00545 -0.04462 D31 0.04491 0.00002 0.00037 0.00407 0.00444 0.04936 D32 3.12041 0.00014 0.00020 0.00288 0.00308 3.12348 D33 -3.07551 -0.00006 0.00004 0.00164 0.00168 -3.07383 D34 -0.00002 0.00006 -0.00012 0.00045 0.00032 0.00030 D35 -0.11337 0.00019 0.00038 -0.00210 -0.00172 -0.11509 D36 3.04069 0.00015 -0.00089 -0.00442 -0.00533 3.03537 D37 3.09477 0.00007 0.00054 -0.00094 -0.00040 3.09437 D38 -0.03436 0.00003 -0.00073 -0.00326 -0.00400 -0.03836 D39 -3.08871 0.00014 0.00804 -0.01160 -0.00348 -3.09219 D40 0.00978 -0.00018 -0.00805 0.00919 0.00106 0.01084 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.195873 0.001800 NO RMS Displacement 0.044420 0.001200 NO Predicted change in Energy=-2.506905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001819 0.001320 -0.025546 2 6 0 -0.030542 0.009579 1.454358 3 6 0 1.138380 0.025648 2.146977 4 6 0 2.372592 0.088929 1.455102 5 6 0 2.459119 0.121119 0.056700 6 6 0 1.309457 0.149402 -0.676322 7 1 0 1.319357 0.272151 -1.751787 8 1 0 3.423794 0.186333 -0.426299 9 1 0 3.285511 0.130716 2.037867 10 1 0 1.137225 -0.021420 3.226824 11 6 0 -1.344198 -0.232634 2.138076 12 8 0 -2.195532 -0.927021 1.643372 13 8 0 -1.402651 0.362640 3.323963 14 1 0 -2.249316 0.144126 3.751039 15 1 0 -0.380935 -0.993994 -0.329052 16 7 0 -1.037613 0.964398 -0.693321 17 8 0 -1.095469 0.912902 -1.900732 18 8 0 -1.685919 1.674301 0.043847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480206 0.000000 3 C 2.453671 1.358808 0.000000 4 C 2.799611 2.404444 1.416325 0.000000 5 C 2.465224 2.857324 2.474414 1.401446 0.000000 6 C 1.471353 2.520901 2.831184 2.382620 1.363761 7 H 2.190608 3.488630 3.910740 3.380386 2.143011 8 H 3.453933 3.937074 3.445387 2.157356 1.080805 9 H 3.883420 3.369179 2.152468 1.083874 2.146634 10 H 3.446135 2.122800 1.080872 2.162708 3.437645 11 C 2.556947 1.500609 2.495993 3.792675 4.349998 12 O 2.908518 2.366458 3.503735 4.683519 5.028111 13 O 3.648574 2.345796 2.820584 4.221376 5.064248 14 H 4.397071 3.196217 3.750137 5.161047 5.984816 15 H 1.107472 2.076170 3.078751 3.455118 3.075416 16 N 1.564069 2.557029 3.699121 4.124520 3.674342 17 O 2.354437 3.634101 4.707574 4.895712 4.134436 18 O 2.374842 2.738816 3.888171 4.580017 4.426497 6 7 8 9 10 6 C 0.000000 7 H 1.082494 0.000000 8 H 2.129388 2.488561 0.000000 9 H 3.357374 4.271679 2.468670 0.000000 10 H 3.910676 4.990584 4.314727 2.460060 0.000000 11 C 3.886987 4.741347 5.430037 4.645026 2.717985 12 O 4.338733 5.031855 6.090970 5.596094 3.799303 13 O 4.837693 5.760274 6.114746 4.866898 2.570585 14 H 5.680353 6.559948 7.045290 5.793914 3.430869 15 H 2.070115 2.553095 3.984795 4.506673 3.986849 16 N 2.484602 2.674858 4.536611 5.181102 4.590130 17 O 2.804600 2.502825 4.808907 5.942841 5.670071 18 O 3.437476 3.771209 5.342682 5.574395 4.580060 11 12 13 14 15 11 C 0.000000 12 O 1.204855 0.000000 13 O 1.328193 2.261918 0.000000 14 H 1.887548 2.364849 0.973131 0.000000 15 H 2.755769 2.680989 4.028508 4.629612 0.000000 16 N 3.089286 3.221548 4.078473 4.679039 2.097430 17 O 4.205483 4.141995 5.262565 5.819355 2.572350 18 O 2.852888 3.095975 3.543988 4.049953 2.993632 16 17 18 16 N 0.000000 17 O 1.209892 0.000000 18 O 1.211479 2.170196 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 -0.625353 0.386406 0.423389 2 6 0 0.353200 -0.669977 0.080613 3 6 0 -0.086315 -1.924843 -0.199563 4 6 0 -1.474864 -2.203489 -0.215824 5 6 0 -2.447784 -1.234345 0.063886 6 6 0 -2.052592 0.047771 0.308521 7 1 0 -2.765798 0.852402 0.433814 8 1 0 -3.496981 -1.490527 0.022733 9 1 0 -1.793418 -3.207189 -0.472519 10 1 0 0.616981 -2.720756 -0.400018 11 6 0 1.811159 -0.375607 0.279436 12 8 0 2.192694 0.372911 1.143049 13 8 0 2.574628 -1.062721 -0.562635 14 1 0 3.510547 -0.877582 -0.370899 15 1 0 -0.453868 0.621164 1.492022 16 7 0 -0.349783 1.764331 -0.263413 17 8 0 -1.082904 2.668302 0.067055 18 8 0 0.561371 1.811094 -1.060466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1620467 1.0264611 0.6157838 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 697.7077409839 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 -0.625353 0.386406 0.423389 2 C 2 1.9255 1.100 0.353200 -0.669977 0.080613 3 C 3 1.9255 1.100 -0.086315 -1.924843 -0.199563 4 C 4 1.9255 1.100 -1.474864 -2.203489 -0.215824 5 C 5 1.9255 1.100 -2.447784 -1.234345 0.063886 6 C 6 1.9255 1.100 -2.052592 0.047771 0.308521 7 H 7 1.4430 1.100 -2.765798 0.852402 0.433814 8 H 8 1.4430 1.100 -3.496981 -1.490527 0.022733 9 H 9 1.4430 1.100 -1.793418 -3.207189 -0.472519 10 H 10 1.4430 1.100 0.616981 -2.720756 -0.400018 11 C 11 1.9255 1.100 1.811159 -0.375607 0.279436 12 O 12 1.7500 1.100 2.192694 0.372911 1.143049 13 O 13 1.7500 1.100 2.574628 -1.062721 -0.562635 14 H 14 1.4430 1.100 3.510547 -0.877582 -0.370899 15 H 15 1.4430 1.100 -0.453868 0.621164 1.492022 16 N 16 1.8300 1.100 -0.349783 1.764331 -0.263413 17 O 17 1.7500 1.100 -1.082904 2.668302 0.067055 18 O 18 1.7500 1.100 0.561371 1.811094 -1.060466 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999867 0.004614 -0.002051 -0.015480 Ang= 1.87 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 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1311 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1215 1197. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -625.871858110 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.001267662 -0.000319861 -0.000127542 2 6 0.000440747 -0.000674307 0.000337764 3 6 0.000477176 0.000134148 -0.000411318 4 6 -0.000167318 -0.000006086 -0.000050828 5 6 0.000016166 0.000096453 0.000033445 6 6 -0.000014309 0.000582366 0.000047470 7 1 0.000012481 -0.000033234 -0.000109833 8 1 -0.000077110 -0.000103025 -0.000063042 9 1 -0.000023061 -0.000089040 -0.000049833 10 1 -0.000109340 -0.000032377 0.000011081 11 6 0.000509579 0.001505295 0.000047145 12 8 -0.000248494 0.000092021 -0.000326738 13 8 -0.000554380 -0.000640717 -0.000055617 14 1 -0.000185721 0.000030173 0.000286991 15 1 0.000365402 0.000105281 -0.000005606 16 7 0.000155569 0.000073764 -0.000084740 17 8 0.000203252 -0.000321564 0.000378852 18 8 0.000467022 -0.000399290 0.000142351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505295 RMS 0.000378968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433817 RMS 0.000350583 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.88D-04 DEPred=-2.51D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.2426D-01 8.9790D-01 Trust test= 1.15D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 0 Eigenvalues --- 0.00149 0.00546 0.01259 0.01616 0.01778 Eigenvalues --- 0.01982 0.02046 0.02122 0.02282 0.02324 Eigenvalues --- 0.02787 0.04115 0.05805 0.06489 0.06983 Eigenvalues --- 0.07877 0.15724 0.15952 0.15994 0.16004 Eigenvalues --- 0.16462 0.16611 0.18653 0.21008 0.21894 Eigenvalues --- 0.22168 0.22966 0.24580 0.25254 0.26264 Eigenvalues --- 0.31472 0.33096 0.33645 0.34977 0.35306 Eigenvalues --- 0.35469 0.35613 0.35712 0.37759 0.42549 Eigenvalues --- 0.43274 0.48682 0.52190 0.54306 0.61585 Eigenvalues --- 1.01569 1.02517 1.03161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.72385721D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13560 -1.13560 Iteration 1 RMS(Cart)= 0.05810532 RMS(Int)= 0.00294280 Iteration 2 RMS(Cart)= 0.00355246 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00004425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79718 -0.00018 0.00087 -0.00073 0.00014 2.79732 R2 2.78046 -0.00005 0.00221 -0.00075 0.00146 2.78192 R3 2.09282 -0.00021 0.00212 -0.00097 0.00115 2.09397 R4 2.95566 -0.00115 -0.01422 -0.00772 -0.02194 2.93372 R5 2.56778 0.00001 0.00168 -0.00112 0.00056 2.56834 R6 2.83574 0.00024 -0.00386 0.00113 -0.00274 2.83300 R7 2.67647 -0.00004 0.00112 0.00045 0.00157 2.67803 R8 2.04255 0.00001 -0.00000 0.00008 0.00008 2.04263 R9 2.64835 -0.00002 -0.00123 0.00009 -0.00114 2.64721 R10 2.04822 -0.00005 0.00105 -0.00047 0.00058 2.04880 R11 2.57713 -0.00017 0.00310 -0.00081 0.00228 2.57942 R12 2.04242 -0.00005 0.00112 -0.00045 0.00067 2.04310 R13 2.04562 0.00010 0.00125 0.00011 0.00137 2.04698 R14 2.27685 0.00026 -0.00405 0.00141 -0.00264 2.27421 R15 2.50992 -0.00005 0.00615 -0.00085 0.00529 2.51521 R16 1.83895 0.00029 -0.00184 0.00073 -0.00111 1.83784 R17 2.28637 -0.00037 0.00160 0.00010 0.00169 2.28806 R18 2.28936 -0.00041 0.00035 0.00015 0.00050 2.28986 A1 2.04760 0.00020 -0.00217 0.00064 -0.00159 2.04601 A2 1.84665 0.00003 -0.01096 0.00531 -0.00581 1.84084 A3 1.99388 -0.00009 0.01168 -0.00430 0.00738 2.00126 A4 1.84868 -0.00002 -0.00893 0.00049 -0.00850 1.84017 A5 1.91706 -0.00020 -0.00146 -0.00121 -0.00266 1.91440 A6 1.78205 0.00009 0.01154 -0.00018 0.01139 1.79344 A7 2.08632 -0.00014 0.00108 -0.00080 0.00027 2.08659 A8 2.06192 -0.00123 -0.00585 -0.00378 -0.00964 2.05228 A9 2.12086 0.00138 0.00332 0.00679 0.01010 2.13096 A10 2.09575 -0.00003 0.00090 -0.00077 0.00011 2.09586 A11 2.10344 -0.00010 -0.00080 -0.00005 -0.00086 2.10258 A12 2.08393 0.00013 -0.00016 0.00091 0.00075 2.08468 A13 2.14393 0.00009 -0.00066 0.00053 -0.00014 2.14379 A14 2.06354 -0.00002 -0.00027 -0.00033 -0.00060 2.06294 A15 2.07557 -0.00007 0.00099 -0.00028 0.00071 2.07629 A16 2.07689 -0.00003 -0.00026 -0.00007 -0.00035 2.07654 A17 2.09718 0.00011 0.00083 0.00082 0.00165 2.09883 A18 2.10712 -0.00007 -0.00066 -0.00047 -0.00112 2.10599 A19 2.10769 -0.00009 0.00162 -0.00154 0.00006 2.10775 A20 2.04765 0.00006 -0.00182 0.00096 -0.00087 2.04678 A21 2.12781 0.00004 0.00024 0.00050 0.00074 2.12855 A22 2.12293 -0.00084 -0.00304 -0.00090 -0.00395 2.11898 A23 1.95303 0.00143 0.00019 0.00307 0.00325 1.95628 A24 2.20657 -0.00060 0.00304 -0.00264 0.00038 2.20695 A25 1.90657 0.00034 -0.00501 0.00135 -0.00366 1.90291 A26 2.01699 -0.00022 -0.00389 -0.00131 -0.00539 2.01159 A27 2.04364 -0.00044 0.00411 -0.00484 -0.00091 2.04272 A28 2.22256 0.00066 0.00014 0.00618 0.00613 2.22869 D1 -0.10599 -0.00023 0.00845 -0.02278 -0.01436 -0.12035 D2 -3.07089 -0.00046 0.01731 -0.03721 -0.01992 -3.09081 D3 1.95082 -0.00012 -0.01245 -0.01788 -0.03027 1.92055 D4 -1.01408 -0.00035 -0.00359 -0.03231 -0.03583 -1.04991 D5 -2.38637 -0.00003 0.00053 -0.01701 -0.01652 -2.40290 D6 0.93191 -0.00026 0.00939 -0.03144 -0.02208 0.90983 D7 0.14317 0.00018 -0.00467 0.01923 0.01458 0.15774 D8 -3.00690 0.00009 -0.00075 0.00837 0.00764 -2.99926 D9 -1.91255 0.00004 0.01732 0.01173 0.02904 -1.88352 D10 1.22057 -0.00005 0.02124 0.00087 0.02209 1.24266 D11 2.45852 0.00003 0.00902 0.01222 0.02123 2.47975 D12 -0.69154 -0.00006 0.01294 0.00136 0.01429 -0.67725 D13 -3.06087 0.00008 0.10953 -0.01144 0.09806 -2.96281 D14 0.08280 -0.00001 0.14037 -0.02565 0.11468 0.19748 D15 0.87956 0.00007 0.10318 -0.00714 0.09601 0.97558 D16 -2.25994 -0.00002 0.13401 -0.02135 0.11263 -2.14732 D17 -1.07631 0.00013 0.10829 -0.00714 0.10121 -0.97510 D18 2.06737 0.00004 0.13912 -0.02136 0.11783 2.18519 D19 0.04451 0.00014 -0.00547 0.01151 0.00604 0.05056 D20 -3.08433 0.00008 0.00268 0.00319 0.00588 -3.07845 D21 3.00327 0.00009 -0.01556 0.02530 0.00976 3.01303 D22 -0.12557 0.00004 -0.00740 0.01699 0.00959 -0.11598 D23 0.53103 -0.00027 -0.07941 -0.03846 -0.11786 0.41317 D24 -2.64700 -0.00033 -0.07437 -0.05165 -0.12602 -2.77302 D25 -2.43019 -0.00033 -0.07011 -0.05235 -0.12246 -2.55265 D26 0.67496 -0.00040 -0.06507 -0.06554 -0.13061 0.54434 D27 -0.01372 0.00001 -0.00125 0.00427 0.00302 -0.01070 D28 3.10958 -0.00000 0.00188 -0.00093 0.00094 3.11052 D29 3.11526 0.00006 -0.00932 0.01249 0.00318 3.11843 D30 -0.04462 0.00005 -0.00619 0.00728 0.00109 -0.04353 D31 0.04936 -0.00007 0.00504 -0.00802 -0.00298 0.04637 D32 3.12348 0.00000 0.00349 -0.00346 0.00003 3.12351 D33 -3.07383 -0.00006 0.00191 -0.00278 -0.00087 -3.07470 D34 0.00030 0.00002 0.00036 0.00178 0.00214 0.00244 D35 -0.11509 -0.00001 -0.00196 -0.00426 -0.00623 -0.12131 D36 3.03537 0.00008 -0.00605 0.00711 0.00105 3.03642 D37 3.09437 -0.00010 -0.00045 -0.00890 -0.00936 3.08501 D38 -0.03836 -0.00001 -0.00454 0.00246 -0.00208 -0.04044 D39 -3.09219 0.00006 -0.00395 0.00851 0.00456 -3.08763 D40 0.01084 -0.00001 0.00120 -0.00540 -0.00420 0.00665 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.268642 0.001800 NO RMS Displacement 0.058246 0.001200 NO Predicted change in Energy=-1.526921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004100 0.005158 -0.023466 2 6 0 -0.033666 0.023975 1.456399 3 6 0 1.134987 0.037471 2.150111 4 6 0 2.370772 0.095487 1.458881 5 6 0 2.458347 0.128400 0.061166 6 6 0 1.308004 0.159212 -0.672932 7 1 0 1.317791 0.281719 -1.749153 8 1 0 3.423164 0.189407 -0.422893 9 1 0 3.283222 0.134429 2.043143 10 1 0 1.131858 -0.007517 3.230083 11 6 0 -1.355676 -0.198965 2.127272 12 8 0 -2.249140 -0.784861 1.573415 13 8 0 -1.370212 0.270008 3.372824 14 1 0 -2.227408 0.059236 3.781023 15 1 0 -0.360091 -1.003317 -0.313448 16 7 0 -1.037793 0.942398 -0.704046 17 8 0 -1.159134 0.795962 -1.899804 18 8 0 -1.609482 1.740291 0.006491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480279 0.000000 3 C 2.454179 1.359106 0.000000 4 C 2.800986 2.405502 1.417155 0.000000 5 C 2.466981 2.857920 2.474518 1.400842 0.000000 6 C 1.472126 2.520400 2.830958 2.382889 1.364968 7 H 2.191319 3.488328 3.911181 3.381558 2.145141 8 H 3.455376 3.938119 3.446619 2.158106 1.081160 9 H 3.885109 3.370196 2.153081 1.084180 2.146786 10 H 3.446178 2.122592 1.080914 2.163949 3.438035 11 C 2.548352 1.499160 2.501964 3.797349 4.350027 12 O 2.866071 2.361405 3.530032 4.704436 5.028059 13 O 3.670312 2.349377 2.797342 4.205781 5.064089 14 H 4.406830 3.196502 3.737117 5.151399 5.983178 15 H 1.108080 2.072255 3.063922 3.436005 3.060182 16 N 1.552459 2.553290 3.699469 4.124781 3.670305 17 O 2.340966 3.623084 4.715942 4.922567 4.168599 18 O 2.364072 2.744298 3.876444 4.545023 4.375891 6 7 8 9 10 6 C 0.000000 7 H 1.083216 0.000000 8 H 2.130102 2.489997 0.000000 9 H 3.358447 4.273889 2.470615 0.000000 10 H 3.910544 4.991095 4.316607 2.461168 0.000000 11 C 3.881317 4.733409 5.430606 4.651624 2.727759 12 O 4.311685 4.989995 6.091755 5.627857 3.844472 13 O 4.853169 5.784475 6.114770 4.841578 2.521457 14 H 5.687428 6.572730 7.044062 5.778661 3.404799 15 H 2.064762 2.554966 3.968323 4.485724 3.971668 16 N 2.473280 2.660362 4.532789 5.183728 4.592069 17 O 2.827974 2.534226 4.852487 5.976537 5.675383 18 O 3.387204 3.711960 5.283667 5.537626 4.578355 11 12 13 14 15 11 C 0.000000 12 O 1.203459 0.000000 13 O 1.330994 2.263435 0.000000 14 H 1.887187 2.363579 0.972541 0.000000 15 H 2.755955 2.678896 4.028685 4.623914 0.000000 16 N 3.069221 3.104450 4.145295 4.723452 2.097058 17 O 4.152813 3.968673 5.302998 5.827158 2.528320 18 O 2.884935 3.039870 3.681193 4.177903 3.031621 16 17 18 16 N 0.000000 17 O 1.210787 0.000000 18 O 1.211744 2.174518 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 -0.622873 0.387306 0.412874 2 6 0 0.357865 -0.670367 0.080148 3 6 0 -0.078246 -1.930909 -0.180639 4 6 0 -1.466840 -2.213681 -0.193847 5 6 0 -2.442198 -1.242342 0.066029 6 6 0 -2.049546 0.045464 0.290795 7 1 0 -2.764363 0.851812 0.401232 8 1 0 -3.491460 -1.500314 0.028519 9 1 0 -1.781874 -3.222847 -0.434232 10 1 0 0.628012 -2.727475 -0.367877 11 6 0 1.811210 -0.352707 0.265515 12 8 0 2.173564 0.503175 1.030028 13 8 0 2.594050 -1.151210 -0.456357 14 1 0 3.524107 -0.940044 -0.265989 15 1 0 -0.463964 0.610631 1.486519 16 7 0 -0.353414 1.757330 -0.265768 17 8 0 -1.025818 2.677498 0.143097 18 8 0 0.479106 1.781831 -1.145900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1572919 1.0407819 0.6149548 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 698.5203439130 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 -0.622873 0.387306 0.412874 2 C 2 1.9255 1.100 0.357865 -0.670367 0.080148 3 C 3 1.9255 1.100 -0.078246 -1.930909 -0.180639 4 C 4 1.9255 1.100 -1.466840 -2.213681 -0.193847 5 C 5 1.9255 1.100 -2.442198 -1.242342 0.066029 6 C 6 1.9255 1.100 -2.049546 0.045464 0.290795 7 H 7 1.4430 1.100 -2.764363 0.851812 0.401232 8 H 8 1.4430 1.100 -3.491460 -1.500314 0.028519 9 H 9 1.4430 1.100 -1.781874 -3.222847 -0.434232 10 H 10 1.4430 1.100 0.628012 -2.727475 -0.367877 11 C 11 1.9255 1.100 1.811210 -0.352707 0.265515 12 O 12 1.7500 1.100 2.173564 0.503175 1.030028 13 O 13 1.7500 1.100 2.594050 -1.151210 -0.456357 14 H 14 1.4430 1.100 3.524107 -0.940044 -0.265989 15 H 15 1.4430 1.100 -0.463964 0.610631 1.486519 16 N 16 1.8300 1.100 -0.353414 1.757330 -0.265768 17 O 17 1.7500 1.100 -1.025818 2.677498 0.143097 18 O 18 1.7500 1.100 0.479106 1.781831 -1.145900 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007979 -0.001914 -0.001348 Ang= 0.95 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= 7489200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 664 44. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 627 292. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -625.871960915 A.U. after 13 cycles NFock= 13 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 0.000792505 -0.001509772 0.000952465 2 6 0.001077735 0.000130856 0.000572021 3 6 -0.000143073 0.000045230 -0.000618383 4 6 -0.000127109 0.000176332 0.000155932 5 6 -0.000377460 0.000153819 -0.000500092 6 6 0.000276540 0.000195223 -0.000140508 7 1 0.000123712 -0.000366626 0.000245994 8 1 -0.000248881 0.000084761 0.000145052 9 1 -0.000171498 -0.000229243 -0.000223926 10 1 -0.000045919 -0.000039036 -0.000114253 11 6 0.003387038 0.000976052 0.002870324 12 8 -0.003033784 -0.000727159 -0.000598785 13 8 -0.000872405 -0.000635563 -0.002279486 14 1 -0.000522549 0.000105588 0.000637933 15 1 0.000362571 0.000371873 -0.000224767 16 7 0.001139842 0.000009302 0.000089382 17 8 -0.001074695 0.001075231 0.000213021 18 8 -0.000542569 0.000183133 -0.001181923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387038 RMS 0.000965253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884270 RMS 0.000612748 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.03D-04 DEPred=-1.53D-04 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 7.1352D-01 1.1147D+00 Trust test= 6.73D-01 RLast= 3.72D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 0 Eigenvalues --- 0.00145 0.00596 0.01337 0.01610 0.01773 Eigenvalues --- 0.01983 0.02024 0.02122 0.02282 0.02327 Eigenvalues --- 0.02788 0.04077 0.05986 0.06646 0.07040 Eigenvalues --- 0.07881 0.15789 0.15961 0.15995 0.16003 Eigenvalues --- 0.16527 0.16622 0.18689 0.21138 0.21990 Eigenvalues --- 0.22936 0.23437 0.24579 0.25284 0.26514 Eigenvalues --- 0.31670 0.33104 0.33799 0.35052 0.35317 Eigenvalues --- 0.35463 0.35632 0.35717 0.38979 0.42618 Eigenvalues --- 0.43270 0.48686 0.52301 0.54426 0.62395 Eigenvalues --- 1.01619 1.03107 1.04121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-9.00401899D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86936 0.29407 -0.16343 Iteration 1 RMS(Cart)= 0.00606938 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00003526 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79732 0.00053 0.00011 0.00117 0.00128 2.79860 R2 2.78192 -0.00018 0.00013 -0.00060 -0.00047 2.78145 R3 2.09397 -0.00039 0.00016 -0.00092 -0.00077 2.09320 R4 2.93372 0.00144 0.00082 0.00366 0.00448 2.93821 R5 2.56834 -0.00062 0.00017 -0.00108 -0.00091 2.56743 R6 2.83300 0.00124 -0.00020 0.00263 0.00243 2.83543 R7 2.67803 -0.00013 -0.00004 -0.00019 -0.00024 2.67779 R8 2.04263 -0.00011 -0.00001 -0.00012 -0.00013 2.04250 R9 2.64721 -0.00010 -0.00003 -0.00004 -0.00007 2.64714 R10 2.04880 -0.00027 0.00008 -0.00064 -0.00056 2.04824 R11 2.57942 -0.00092 0.00015 -0.00139 -0.00124 2.57817 R12 2.04310 -0.00028 0.00007 -0.00063 -0.00056 2.04254 R13 2.04698 -0.00028 0.00000 -0.00057 -0.00056 2.04642 R14 2.27421 0.00288 -0.00024 0.00241 0.00217 2.27638 R15 2.51521 -0.00172 0.00019 -0.00240 -0.00221 2.51301 R16 1.83784 0.00071 -0.00012 0.00090 0.00078 1.83862 R17 2.28806 -0.00022 0.00001 -0.00007 -0.00006 2.28799 R18 2.28986 -0.00033 -0.00002 -0.00011 -0.00012 2.28974 A1 2.04601 0.00037 -0.00010 0.00111 0.00100 2.04700 A2 1.84084 0.00006 -0.00082 0.00381 0.00296 1.84380 A3 2.00126 0.00009 0.00072 -0.00112 -0.00041 2.00085 A4 1.84017 -0.00018 -0.00017 -0.00081 -0.00100 1.83917 A5 1.91440 -0.00055 0.00014 -0.00332 -0.00319 1.91121 A6 1.79344 0.00021 0.00017 0.00085 0.00103 1.79447 A7 2.08659 -0.00054 0.00012 -0.00120 -0.00107 2.08552 A8 2.05228 0.00018 0.00042 0.00090 0.00131 2.05359 A9 2.13096 0.00038 -0.00084 0.00151 0.00066 2.13162 A10 2.09586 0.00012 0.00012 0.00015 0.00027 2.09613 A11 2.10258 -0.00010 -0.00000 -0.00010 -0.00011 2.10247 A12 2.08468 -0.00001 -0.00012 -0.00001 -0.00014 2.08454 A13 2.14379 0.00021 -0.00008 0.00054 0.00046 2.14425 A14 2.06294 -0.00001 0.00004 0.00007 0.00011 2.06305 A15 2.07629 -0.00020 0.00005 -0.00058 -0.00053 2.07576 A16 2.07654 -0.00002 0.00001 0.00004 0.00004 2.07658 A17 2.09883 0.00000 -0.00010 0.00005 -0.00004 2.09879 A18 2.10599 0.00002 0.00005 0.00002 0.00007 2.10606 A19 2.10775 -0.00013 0.00023 -0.00038 -0.00014 2.10760 A20 2.04678 0.00017 -0.00015 0.00059 0.00044 2.04722 A21 2.12855 -0.00004 -0.00006 -0.00023 -0.00029 2.12825 A22 2.11898 0.00094 0.00008 0.00283 0.00289 2.12187 A23 1.95628 0.00081 -0.00040 0.00147 0.00106 1.95734 A24 2.20695 -0.00172 0.00039 -0.00388 -0.00351 2.20344 A25 1.90291 0.00078 -0.00024 0.00243 0.00218 1.90510 A26 2.01159 0.00130 0.00014 0.00280 0.00291 2.01450 A27 2.04272 0.00082 0.00071 0.00069 0.00136 2.04409 A28 2.22869 -0.00212 -0.00078 -0.00344 -0.00426 2.22443 D1 -0.12035 -0.00004 0.00309 -0.00059 0.00250 -0.11785 D2 -3.09081 -0.00021 0.00509 -0.00846 -0.00338 -3.09419 D3 1.92055 -0.00001 0.00216 0.00175 0.00393 1.92448 D4 -1.04991 -0.00018 0.00416 -0.00612 -0.00195 -1.05186 D5 -2.40290 0.00032 0.00223 0.00455 0.00678 -2.39611 D6 0.90983 0.00015 0.00424 -0.00332 0.00091 0.91073 D7 0.15774 -0.00002 -0.00258 -0.00231 -0.00489 0.15286 D8 -2.99926 -0.00005 -0.00111 -0.00375 -0.00485 -3.00411 D9 -1.88352 -0.00018 -0.00130 -0.00717 -0.00847 -1.89199 D10 1.24266 -0.00021 0.00017 -0.00860 -0.00844 1.23423 D11 2.47975 -0.00010 -0.00148 -0.00634 -0.00782 2.47193 D12 -0.67725 -0.00013 -0.00000 -0.00778 -0.00779 -0.68504 D13 -2.96281 0.00004 0.00295 0.00055 0.00350 -2.95931 D14 0.19748 -0.00014 0.00522 -0.00241 0.00280 0.20028 D15 0.97558 -0.00004 0.00231 0.00329 0.00559 0.98116 D16 -2.14732 -0.00021 0.00457 0.00033 0.00489 -2.14243 D17 -0.97510 0.00027 0.00236 0.00509 0.00746 -0.96764 D18 2.18519 0.00010 0.00463 0.00212 0.00676 2.19196 D19 0.05056 0.00006 -0.00158 0.00207 0.00049 0.05105 D20 -3.07845 -0.00000 -0.00038 -0.00097 -0.00135 -3.07980 D21 3.01303 0.00020 -0.00351 0.01022 0.00670 3.01973 D22 -0.11598 0.00014 -0.00232 0.00718 0.00485 -0.11112 D23 0.41317 -0.00034 0.00397 -0.00008 0.00388 0.41705 D24 -2.77302 0.00046 0.00576 0.00935 0.01512 -2.75790 D25 -2.55265 -0.00041 0.00591 -0.00788 -0.00198 -2.55464 D26 0.54434 0.00039 0.00770 0.00155 0.00925 0.55360 D27 -0.01070 -0.00003 -0.00058 -0.00091 -0.00148 -0.01218 D28 3.11052 0.00003 0.00015 0.00125 0.00139 3.11191 D29 3.11843 0.00003 -0.00176 0.00210 0.00034 3.11878 D30 -0.04353 0.00009 -0.00103 0.00426 0.00322 -0.04031 D31 0.04637 -0.00005 0.00112 -0.00204 -0.00093 0.04544 D32 3.12351 -0.00001 0.00050 -0.00013 0.00036 3.12387 D33 -3.07470 -0.00011 0.00039 -0.00422 -0.00383 -3.07853 D34 0.00244 -0.00008 -0.00023 -0.00231 -0.00254 -0.00010 D35 -0.12131 0.00010 0.00053 0.00364 0.00417 -0.11714 D36 3.03642 0.00013 -0.00101 0.00514 0.00413 3.04055 D37 3.08501 0.00006 0.00116 0.00172 0.00288 3.08788 D38 -0.04044 0.00010 -0.00038 0.00322 0.00284 -0.03761 D39 -3.08763 -0.00051 -0.00116 -0.00576 -0.00691 -3.09454 D40 0.00665 0.00042 0.00072 0.00446 0.00517 0.01181 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.024178 0.001800 NO RMS Displacement 0.006067 0.001200 NO Predicted change in Energy=-4.475265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002787 0.000438 -0.023032 2 6 0 -0.032555 0.015983 1.457544 3 6 0 1.136311 0.032458 2.149891 4 6 0 2.371234 0.097261 1.457986 5 6 0 2.458367 0.132395 0.060333 6 6 0 1.308320 0.157539 -0.673222 7 1 0 1.317762 0.277642 -1.749417 8 1 0 3.422559 0.198278 -0.423670 9 1 0 3.283824 0.137075 2.041418 10 1 0 1.134250 -0.013589 3.229752 11 6 0 -1.355392 -0.205781 2.130046 12 8 0 -2.252224 -0.792282 1.579788 13 8 0 -1.374853 0.276304 3.369262 14 1 0 -2.233922 0.072030 3.777814 15 1 0 -0.358351 -1.006193 -0.318346 16 7 0 -1.035379 0.943893 -0.702110 17 8 0 -1.162490 0.800837 -1.897645 18 8 0 -1.603231 1.744206 0.008671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480956 0.000000 3 C 2.453602 1.358625 0.000000 4 C 2.799780 2.405163 1.417028 0.000000 5 C 2.466099 2.858398 2.474686 1.400807 0.000000 6 C 1.471880 2.521537 2.831113 2.382324 1.364311 7 H 2.191141 3.489473 3.911220 3.380795 2.144125 8 H 3.454366 3.938274 3.446396 2.157804 1.080863 9 H 3.883611 3.369560 2.152794 1.083881 2.146182 10 H 3.445817 2.122034 1.080844 2.163694 3.437995 11 C 2.551041 1.500446 2.503145 3.798848 4.352337 12 O 2.873569 2.365411 3.533749 4.709829 5.035220 13 O 3.669649 2.350361 2.802190 4.209300 5.065896 14 H 4.407892 3.198876 3.743015 5.156520 5.986725 15 H 1.107675 2.074795 3.066758 3.438546 3.061647 16 N 1.554832 2.555539 3.698765 4.121628 3.666895 17 O 2.345148 3.626298 4.717778 4.923665 4.170263 18 O 2.367097 2.748274 3.875563 4.539748 4.370032 6 7 8 9 10 6 C 0.000000 7 H 1.082917 0.000000 8 H 2.129306 2.488789 0.000000 9 H 3.357426 4.272656 2.469748 0.000000 10 H 3.910600 4.991054 4.316102 2.460793 0.000000 11 C 3.884029 4.735999 5.432637 4.652712 2.728481 12 O 4.319223 4.997314 6.099034 5.632463 3.846681 13 O 4.853370 5.783689 6.116174 4.846218 2.529645 14 H 5.689157 6.573204 7.047281 5.784878 3.413544 15 H 2.063493 2.550598 3.969524 4.487871 3.975188 16 N 2.472269 2.660455 4.528431 5.180098 4.591688 17 O 2.831597 2.539164 4.853694 5.977165 5.677015 18 O 3.385205 3.711318 5.275924 5.531567 4.578101 11 12 13 14 15 11 C 0.000000 12 O 1.204606 0.000000 13 O 1.329827 2.261387 0.000000 14 H 1.887891 2.361925 0.972955 0.000000 15 H 2.762133 2.689875 4.034418 4.632371 0.000000 16 N 3.073316 3.114815 4.139685 4.718725 2.099639 17 O 4.156054 3.977195 5.297220 5.821508 2.531044 18 O 2.892076 3.053419 3.674298 4.171376 3.036670 16 17 18 16 N 0.000000 17 O 1.210754 0.000000 18 O 1.211678 2.172150 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 -0.622469 0.386826 0.418023 2 6 0 0.356456 -0.673788 0.086306 3 6 0 -0.083975 -1.931603 -0.177857 4 6 0 -1.473509 -2.208774 -0.196270 5 6 0 -2.446251 -1.234816 0.063419 6 6 0 -2.049966 0.050081 0.294382 7 1 0 -2.762425 0.857572 0.408702 8 1 0 -3.495982 -1.489015 0.022055 9 1 0 -1.791724 -3.216304 -0.437976 10 1 0 0.619530 -2.730380 -0.365634 11 6 0 1.812281 -0.359905 0.269035 12 8 0 2.182243 0.493851 1.034087 13 8 0 2.591234 -1.148756 -0.465394 14 1 0 3.523098 -0.937452 -0.282034 15 1 0 -0.465865 0.612794 1.491036 16 7 0 -0.351046 1.756453 -0.266048 17 8 0 -1.016734 2.682003 0.141556 18 8 0 0.477668 1.777839 -1.149755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1571947 1.0383530 0.6148839 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 698.2440385650 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 -0.622469 0.386826 0.418023 2 C 2 1.9255 1.100 0.356456 -0.673788 0.086306 3 C 3 1.9255 1.100 -0.083975 -1.931603 -0.177857 4 C 4 1.9255 1.100 -1.473509 -2.208774 -0.196270 5 C 5 1.9255 1.100 -2.446251 -1.234816 0.063419 6 C 6 1.9255 1.100 -2.049966 0.050081 0.294382 7 H 7 1.4430 1.100 -2.762425 0.857572 0.408702 8 H 8 1.4430 1.100 -3.495982 -1.489015 0.022055 9 H 9 1.4430 1.100 -1.791724 -3.216304 -0.437976 10 H 10 1.4430 1.100 0.619530 -2.730380 -0.365634 11 C 11 1.9255 1.100 1.812281 -0.359905 0.269035 12 O 12 1.7500 1.100 2.182243 0.493851 1.034087 13 O 13 1.7500 1.100 2.591234 -1.148756 -0.465394 14 H 14 1.4430 1.100 3.523098 -0.937452 -0.282034 15 H 15 1.4430 1.100 -0.465865 0.612794 1.491036 16 N 16 1.8300 1.100 -0.351046 1.756453 -0.266048 17 O 17 1.7500 1.100 -1.016734 2.682003 0.141556 18 O 18 1.7500 1.100 0.477668 1.777839 -1.149755 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000206 -0.000459 0.001173 Ang= -0.15 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= 7489200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 694 333. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1199 1182. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -625.872012196 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000124837 -0.001141837 0.000660890 2 6 0.000310654 0.000001872 0.000196323 3 6 -0.000064261 0.000102159 -0.000265399 4 6 -0.000068319 -0.000096664 0.000057215 5 6 -0.000078854 0.000129386 -0.000212697 6 6 0.000171376 0.000327649 -0.000074925 7 1 0.000040826 -0.000272105 0.000045009 8 1 -0.000045208 0.000025343 0.000079818 9 1 -0.000025950 -0.000085066 -0.000070023 10 1 -0.000021945 -0.000064273 -0.000033296 11 6 0.001327883 0.001114359 0.001318403 12 8 -0.001133544 -0.000379407 -0.000421598 13 8 -0.000233772 -0.000548613 -0.001191314 14 1 -0.000199815 0.000060592 0.000267295 15 1 0.000055432 0.000289603 -0.000138128 16 7 0.000205123 0.000289658 -0.000231732 17 8 -0.000242590 0.000305187 0.000251236 18 8 -0.000121874 -0.000057842 -0.000237077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327883 RMS 0.000453879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224058 RMS 0.000234419 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.13D-05 DEPred=-4.48D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.2000D+00 1.0656D-01 Trust test= 1.15D+00 RLast= 3.55D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00144 0.00605 0.01237 0.01583 0.01724 Eigenvalues --- 0.01927 0.01997 0.02129 0.02257 0.02322 Eigenvalues --- 0.02787 0.03888 0.06197 0.06776 0.06879 Eigenvalues --- 0.07885 0.15779 0.15956 0.15994 0.16006 Eigenvalues --- 0.16403 0.16628 0.18658 0.20895 0.21978 Eigenvalues --- 0.22894 0.23477 0.24391 0.25207 0.26481 Eigenvalues --- 0.31122 0.33070 0.33811 0.34911 0.35343 Eigenvalues --- 0.35481 0.35663 0.35720 0.38211 0.42601 Eigenvalues --- 0.43252 0.48710 0.51913 0.53470 0.59987 Eigenvalues --- 0.99169 1.01632 1.03160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-3.36441024D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79673 -0.55266 -0.54183 0.29776 Iteration 1 RMS(Cart)= 0.00568875 RMS(Int)= 0.00003057 Iteration 2 RMS(Cart)= 0.00003113 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79860 -0.00012 0.00083 -0.00094 -0.00012 2.79848 R2 2.78145 0.00010 -0.00059 0.00113 0.00053 2.78198 R3 2.09320 -0.00024 -0.00089 -0.00016 -0.00105 2.09215 R4 2.93821 0.00050 0.00195 0.00244 0.00438 2.94259 R5 2.56743 -0.00023 -0.00103 0.00050 -0.00053 2.56690 R6 2.83543 0.00016 0.00228 -0.00183 0.00045 2.83588 R7 2.67779 -0.00001 -0.00010 -0.00017 -0.00027 2.67752 R8 2.04250 -0.00003 -0.00009 0.00003 -0.00005 2.04245 R9 2.64714 -0.00000 -0.00001 0.00015 0.00015 2.64729 R10 2.04824 -0.00006 -0.00058 0.00037 -0.00022 2.04802 R11 2.57817 -0.00025 -0.00124 0.00061 -0.00063 2.57754 R12 2.04254 -0.00007 -0.00058 0.00033 -0.00025 2.04228 R13 2.04642 -0.00007 -0.00045 0.00018 -0.00027 2.04615 R14 2.27638 0.00122 0.00214 -0.00016 0.00198 2.27836 R15 2.51301 -0.00104 -0.00208 -0.00084 -0.00291 2.51010 R16 1.83862 0.00028 0.00083 -0.00026 0.00058 1.83919 R17 2.28799 -0.00025 -0.00006 -0.00036 -0.00042 2.28758 R18 2.28974 -0.00014 -0.00007 -0.00021 -0.00027 2.28947 A1 2.04700 0.00014 0.00098 -0.00057 0.00041 2.04741 A2 1.84380 0.00011 0.00381 0.00039 0.00426 1.84806 A3 2.00085 -0.00015 -0.00158 -0.00025 -0.00184 1.99901 A4 1.83917 -0.00003 -0.00053 0.00089 0.00037 1.83954 A5 1.91121 -0.00010 -0.00281 -0.00034 -0.00314 1.90807 A6 1.79447 0.00004 0.00058 0.00016 0.00072 1.79519 A7 2.08552 -0.00013 -0.00107 0.00068 -0.00041 2.08511 A8 2.05359 -0.00026 0.00022 -0.00141 -0.00121 2.05238 A9 2.13162 0.00040 0.00212 0.00042 0.00253 2.13415 A10 2.09613 0.00004 0.00000 0.00011 0.00011 2.09624 A11 2.10247 -0.00004 -0.00009 -0.00003 -0.00011 2.10235 A12 2.08454 0.00000 0.00012 -0.00009 0.00002 2.08457 A13 2.14425 0.00007 0.00051 -0.00011 0.00040 2.14465 A14 2.06305 0.00001 0.00001 0.00020 0.00022 2.06326 A15 2.07576 -0.00008 -0.00051 -0.00012 -0.00063 2.07513 A16 2.07658 -0.00006 0.00002 -0.00016 -0.00015 2.07643 A17 2.09879 -0.00001 0.00015 -0.00047 -0.00032 2.09847 A18 2.10606 0.00008 -0.00005 0.00070 0.00065 2.10672 A19 2.10760 -0.00007 -0.00053 0.00056 0.00002 2.10763 A20 2.04722 0.00006 0.00061 -0.00059 0.00002 2.04724 A21 2.12825 0.00001 -0.00012 0.00002 -0.00010 2.12816 A22 2.12187 0.00011 0.00213 -0.00242 -0.00030 2.12157 A23 1.95734 0.00037 0.00159 0.00048 0.00205 1.95939 A24 2.20344 -0.00047 -0.00350 0.00185 -0.00167 2.20177 A25 1.90510 0.00034 0.00216 -0.00011 0.00205 1.90715 A26 2.01450 0.00038 0.00202 -0.00035 0.00174 2.01625 A27 2.04409 0.00008 -0.00021 0.00048 0.00034 2.04443 A28 2.22443 -0.00046 -0.00193 -0.00021 -0.00207 2.22236 D1 -0.11785 -0.00011 -0.00373 0.00276 -0.00097 -0.11882 D2 -3.09419 -0.00020 -0.01209 0.00477 -0.00729 -3.10149 D3 1.92448 0.00002 -0.00099 0.00384 0.00282 1.92730 D4 -1.05186 -0.00007 -0.00936 0.00585 -0.00350 -1.05537 D5 -2.39611 0.00006 0.00124 0.00414 0.00538 -2.39073 D6 0.91073 -0.00003 -0.00713 0.00615 -0.00094 0.90979 D7 0.15286 0.00007 0.00089 -0.00440 -0.00351 0.14934 D8 -3.00411 0.00002 -0.00181 -0.00509 -0.00690 -3.01102 D9 -1.89199 -0.00014 -0.00420 -0.00521 -0.00939 -1.90138 D10 1.23423 -0.00018 -0.00690 -0.00590 -0.01278 1.22144 D11 2.47193 -0.00012 -0.00342 -0.00566 -0.00907 2.46286 D12 -0.68504 -0.00017 -0.00611 -0.00635 -0.01246 -0.69750 D13 -2.95931 -0.00001 -0.00199 -0.00451 -0.00649 -2.96580 D14 0.20028 -0.00013 -0.00658 -0.00037 -0.00694 0.19335 D15 0.98116 0.00003 0.00083 -0.00312 -0.00229 0.97888 D16 -2.14243 -0.00010 -0.00375 0.00102 -0.00274 -2.14516 D17 -0.96764 0.00008 0.00225 -0.00407 -0.00183 -0.96947 D18 2.19196 -0.00004 -0.00233 0.00007 -0.00228 2.18968 D19 0.05105 0.00007 0.00330 -0.00067 0.00263 0.05368 D20 -3.07980 0.00005 -0.00035 0.00058 0.00022 -3.07958 D21 3.01973 0.00010 0.01180 -0.00295 0.00888 3.02861 D22 -0.11112 0.00007 0.00815 -0.00170 0.00647 -0.10465 D23 0.41705 -0.00012 -0.00485 -0.00510 -0.00995 0.40711 D24 -2.75790 -0.00000 0.00079 -0.00783 -0.00703 -2.76493 D25 -2.55464 -0.00016 -0.01308 -0.00305 -0.01615 -2.57079 D26 0.55360 -0.00004 -0.00744 -0.00578 -0.01323 0.54037 D27 -0.01218 0.00002 -0.00012 0.00010 -0.00002 -0.01220 D28 3.11191 -0.00001 0.00085 -0.00152 -0.00067 3.11124 D29 3.11878 0.00004 0.00349 -0.00113 0.00237 3.12114 D30 -0.04031 0.00001 0.00445 -0.00275 0.00171 -0.03860 D31 0.04544 -0.00007 -0.00279 -0.00170 -0.00450 0.04094 D32 3.12387 -0.00004 -0.00062 -0.00034 -0.00097 3.12291 D33 -3.07853 -0.00004 -0.00377 -0.00008 -0.00385 -3.08238 D34 -0.00010 -0.00001 -0.00160 0.00128 -0.00031 -0.00041 D35 -0.11714 0.00004 0.00232 0.00384 0.00616 -0.11099 D36 3.04055 0.00008 0.00513 0.00456 0.00970 3.05026 D37 3.08788 0.00001 0.00013 0.00252 0.00264 3.09052 D38 -0.03761 0.00006 0.00294 0.00324 0.00619 -0.03142 D39 -3.09454 -0.00008 -0.00335 0.00096 -0.00238 -3.09692 D40 0.01181 0.00006 0.00278 -0.00202 0.00074 0.01255 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.027040 0.001800 NO RMS Displacement 0.005690 0.001200 NO Predicted change in Energy=-1.640768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002214 -0.005717 -0.021902 2 6 0 -0.031520 0.011351 1.458603 3 6 0 1.137587 0.030363 2.149925 4 6 0 2.371734 0.099552 1.457353 5 6 0 2.458399 0.136627 0.059644 6 6 0 1.308260 0.153967 -0.673373 7 1 0 1.317078 0.266273 -1.750273 8 1 0 3.422248 0.206765 -0.424146 9 1 0 3.284588 0.141939 2.039974 10 1 0 1.136279 -0.014750 3.229800 11 6 0 -1.356238 -0.203660 2.130132 12 8 0 -2.259276 -0.777973 1.574894 13 8 0 -1.374376 0.270407 3.370806 14 1 0 -2.236073 0.072562 3.777709 15 1 0 -0.358439 -1.010537 -0.320491 16 7 0 -1.033832 0.943290 -0.700039 17 8 0 -1.159730 0.807415 -1.896317 18 8 0 -1.603030 1.740620 0.012767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480894 0.000000 3 C 2.453015 1.358344 0.000000 4 C 2.799090 2.404872 1.416885 0.000000 5 C 2.466075 2.858755 2.474896 1.400884 0.000000 6 C 1.472160 2.522037 2.831151 2.382001 1.363977 7 H 2.191295 3.490070 3.911446 3.380674 2.143647 8 H 3.454546 3.938458 3.446250 2.157571 1.080730 9 H 3.882808 3.369217 2.152708 1.083765 2.145769 10 H 3.445260 2.121691 1.080818 2.163558 3.438139 11 C 2.550258 1.500686 2.504860 3.800308 4.353639 12 O 2.870622 2.366316 3.538749 4.714883 5.038743 13 O 3.670088 2.350934 2.803236 4.209968 5.066740 14 H 4.408322 3.200320 3.746070 5.159134 5.988838 15 H 1.107121 2.077573 3.069939 3.441928 3.065137 16 N 1.557151 2.555949 3.697403 4.118751 3.663809 17 O 2.348288 3.627955 4.717366 4.921321 4.167325 18 O 2.369284 2.747809 3.873423 4.536373 4.366944 6 7 8 9 10 6 C 0.000000 7 H 1.082776 0.000000 8 H 2.129283 2.488754 0.000000 9 H 3.356824 4.272298 2.468813 0.000000 10 H 3.910601 4.991271 4.315790 2.460786 0.000000 11 C 3.884210 4.735503 5.433849 4.654550 2.730861 12 O 4.318626 4.993745 6.102917 5.638880 3.853702 13 O 4.854429 5.785274 6.116643 4.847016 2.530729 14 H 5.690435 6.574267 7.049127 5.788112 3.417688 15 H 2.063609 2.545953 3.973181 4.491285 3.978736 16 N 2.471667 2.662352 4.524957 5.176735 4.590300 17 O 2.830823 2.539437 4.850010 5.974044 5.676679 18 O 3.385833 3.716051 5.272288 5.527582 4.575417 11 12 13 14 15 11 C 0.000000 12 O 1.205654 0.000000 13 O 1.328285 2.259966 0.000000 14 H 1.888099 2.361427 0.973260 0.000000 15 H 2.766262 2.694393 4.037155 4.636147 0.000000 16 N 3.070717 3.104800 4.140111 4.717391 2.101821 17 O 4.156101 3.971368 5.298776 5.821777 2.535792 18 O 2.885198 3.035492 3.672906 4.166287 3.037916 16 17 18 16 N 0.000000 17 O 1.210534 0.000000 18 O 1.211533 2.170711 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 -0.619960 0.387766 0.424050 2 6 0 0.352823 -0.678005 0.091075 3 6 0 -0.095333 -1.932282 -0.175470 4 6 0 -1.486502 -2.200031 -0.198296 5 6 0 -2.453886 -1.220091 0.059309 6 6 0 -2.049750 0.060612 0.297860 7 1 0 -2.757273 0.871136 0.419789 8 1 0 -3.504883 -1.467650 0.013519 9 1 0 -1.810985 -3.204846 -0.442436 10 1 0 0.603281 -2.735118 -0.364044 11 6 0 1.810562 -0.368555 0.267978 12 8 0 2.185518 0.493507 1.022867 13 8 0 2.585988 -1.165256 -0.458880 14 1 0 3.519383 -0.954659 -0.280957 15 1 0 -0.464155 0.616117 1.496102 16 7 0 -0.341561 1.755811 -0.265636 17 8 0 -1.004314 2.686266 0.134870 18 8 0 0.490037 1.771466 -1.146552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1589570 1.0387632 0.6147649 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 698.3545874121 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 -0.619960 0.387766 0.424050 2 C 2 1.9255 1.100 0.352823 -0.678005 0.091075 3 C 3 1.9255 1.100 -0.095333 -1.932282 -0.175470 4 C 4 1.9255 1.100 -1.486502 -2.200031 -0.198296 5 C 5 1.9255 1.100 -2.453886 -1.220091 0.059309 6 C 6 1.9255 1.100 -2.049750 0.060612 0.297860 7 H 7 1.4430 1.100 -2.757273 0.871136 0.419789 8 H 8 1.4430 1.100 -3.504883 -1.467650 0.013519 9 H 9 1.4430 1.100 -1.810985 -3.204846 -0.442436 10 H 10 1.4430 1.100 0.603281 -2.735118 -0.364044 11 C 11 1.9255 1.100 1.810562 -0.368555 0.267978 12 O 12 1.7500 1.100 2.185518 0.493507 1.022867 13 O 13 1.7500 1.100 2.585988 -1.165256 -0.458880 14 H 14 1.4430 1.100 3.519383 -0.954659 -0.280957 15 H 15 1.4430 1.100 -0.464155 0.616117 1.496102 16 N 16 1.8300 1.100 -0.341561 1.755811 -0.265636 17 O 17 1.7500 1.100 -1.004314 2.686266 0.134870 18 O 18 1.7500 1.100 0.490037 1.771466 -1.146552 ------------------------------------------------------------------------------ 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-1704971/262263/Gau-5970.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000588 0.000094 0.002575 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7508172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1182 55. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 8.52D-15 for 1199 1182. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -625.872024569 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023795 -0.000396413 0.000155348 2 6 -0.000037747 0.000009919 -0.000026857 3 6 -0.000140505 0.000080697 0.000056110 4 6 0.000073945 0.000005483 -0.000053627 5 6 0.000004919 -0.000022239 0.000006766 6 6 0.000116719 0.000077303 -0.000028432 7 1 -0.000010694 -0.000024045 -0.000010968 8 1 0.000023366 -0.000029218 0.000018232 9 1 0.000016061 -0.000070506 0.000023431 10 1 0.000000106 -0.000058825 -0.000004254 11 6 0.000005733 0.000112503 -0.000073858 12 8 -0.000026452 -0.000023515 0.000056949 13 8 0.000002186 -0.000090473 -0.000036368 14 1 0.000051661 0.000040499 -0.000020926 15 1 -0.000171122 0.000188173 -0.000068592 16 7 -0.000222306 0.000434951 -0.000156339 17 8 0.000126552 -0.000210018 0.000070827 18 8 0.000163783 -0.000024276 0.000092559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434951 RMS 0.000115878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317755 RMS 0.000068571 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.24D-05 DEPred=-1.64D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.2000D+00 1.2729D-01 Trust test= 7.54D-01 RLast= 4.24D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00128 0.00627 0.01052 0.01638 0.01837 Eigenvalues --- 0.01959 0.02046 0.02126 0.02243 0.02319 Eigenvalues --- 0.02787 0.03742 0.06204 0.06817 0.06991 Eigenvalues --- 0.07889 0.15764 0.15933 0.15997 0.16004 Eigenvalues --- 0.16356 0.16630 0.18792 0.20903 0.21968 Eigenvalues --- 0.22828 0.23069 0.24436 0.25716 0.26613 Eigenvalues --- 0.31501 0.32968 0.33886 0.34817 0.35338 Eigenvalues --- 0.35479 0.35658 0.35718 0.39997 0.43091 Eigenvalues --- 0.43244 0.48761 0.52006 0.53948 0.59292 Eigenvalues --- 0.98863 1.01645 1.03158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.70947937D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07787 0.40132 -0.36588 -0.03620 -0.07711 Iteration 1 RMS(Cart)= 0.00946421 RMS(Int)= 0.00008919 Iteration 2 RMS(Cart)= 0.00009575 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79848 -0.00006 0.00068 -0.00069 -0.00001 2.79847 R2 2.78198 0.00014 0.00013 0.00041 0.00055 2.78253 R3 2.09215 -0.00009 -0.00017 -0.00022 -0.00039 2.09176 R4 2.94259 0.00005 -0.00096 -0.00023 -0.00119 2.94140 R5 2.56690 -0.00003 -0.00030 -0.00002 -0.00032 2.56658 R6 2.83588 -0.00007 0.00063 -0.00064 -0.00002 2.83587 R7 2.67752 0.00009 0.00012 0.00019 0.00031 2.67783 R8 2.04245 -0.00000 -0.00006 0.00001 -0.00005 2.04240 R9 2.64729 -0.00001 -0.00023 0.00005 -0.00019 2.64710 R10 2.04802 0.00003 -0.00015 0.00014 -0.00002 2.04800 R11 2.57754 0.00004 -0.00018 0.00018 0.00001 2.57755 R12 2.04228 0.00001 -0.00014 0.00010 -0.00004 2.04224 R13 2.04615 0.00001 -0.00005 0.00008 0.00003 2.04618 R14 2.27836 0.00001 0.00062 -0.00023 0.00039 2.27875 R15 2.51010 -0.00008 -0.00027 -0.00002 -0.00029 2.50981 R16 1.83919 -0.00006 0.00017 -0.00013 0.00004 1.83923 R17 2.28758 -0.00005 0.00024 -0.00012 0.00012 2.28769 R18 2.28947 -0.00005 -0.00000 0.00000 0.00000 2.28947 A1 2.04741 -0.00002 0.00018 -0.00018 0.00000 2.04742 A2 1.84806 0.00001 0.00035 0.00071 0.00103 1.84909 A3 1.99901 0.00007 0.00129 -0.00112 0.00016 1.99917 A4 1.83954 0.00009 -0.00202 0.00217 0.00014 1.83968 A5 1.90807 -0.00009 -0.00217 0.00035 -0.00182 1.90625 A6 1.79519 -0.00007 0.00263 -0.00182 0.00080 1.79599 A7 2.08511 0.00002 -0.00044 0.00034 -0.00011 2.08501 A8 2.05238 0.00008 -0.00096 0.00014 -0.00083 2.05154 A9 2.13415 -0.00010 0.00188 -0.00063 0.00124 2.13539 A10 2.09624 0.00002 0.00021 -0.00007 0.00014 2.09637 A11 2.10235 -0.00000 -0.00021 0.00007 -0.00015 2.10220 A12 2.08457 -0.00001 0.00001 -0.00000 0.00001 2.08458 A13 2.14465 -0.00001 0.00019 -0.00010 0.00009 2.14474 A14 2.06326 -0.00000 -0.00002 -0.00002 -0.00004 2.06323 A15 2.07513 0.00001 -0.00015 0.00012 -0.00004 2.07510 A16 2.07643 -0.00001 -0.00005 -0.00005 -0.00011 2.07633 A17 2.09847 -0.00002 0.00020 -0.00018 0.00002 2.09849 A18 2.10672 0.00003 -0.00009 0.00022 0.00013 2.10685 A19 2.10763 0.00000 0.00005 0.00001 0.00005 2.10768 A20 2.04724 -0.00002 -0.00001 -0.00010 -0.00011 2.04714 A21 2.12816 0.00002 -0.00005 0.00009 0.00004 2.12820 A22 2.12157 0.00011 0.00071 0.00003 0.00073 2.12230 A23 1.95939 -0.00011 0.00105 -0.00071 0.00032 1.95971 A24 2.20177 -0.00001 -0.00156 0.00056 -0.00102 2.20076 A25 1.90715 0.00002 0.00045 0.00008 0.00053 1.90767 A26 2.01625 -0.00027 0.00065 -0.00123 -0.00061 2.01564 A27 2.04443 -0.00004 0.00086 -0.00082 0.00001 2.04443 A28 2.22236 0.00032 -0.00150 0.00210 0.00057 2.22293 D1 -0.11882 -0.00001 0.00007 -0.00033 -0.00027 -0.11909 D2 -3.10149 0.00001 -0.00327 0.00081 -0.00245 -3.10394 D3 1.92730 0.00011 -0.00217 0.00283 0.00066 1.92796 D4 -1.05537 0.00013 -0.00551 0.00397 -0.00152 -1.05689 D5 -2.39073 0.00007 0.00183 0.00051 0.00234 -2.38839 D6 0.90979 0.00009 -0.00150 0.00166 0.00016 0.90995 D7 0.14934 0.00000 -0.00128 0.00059 -0.00069 0.14865 D8 -3.01102 0.00001 -0.00205 0.00061 -0.00143 -3.01245 D9 -1.90138 -0.00007 -0.00032 -0.00178 -0.00210 -1.90348 D10 1.22144 -0.00006 -0.00109 -0.00175 -0.00284 1.21860 D11 2.46286 0.00000 -0.00144 -0.00088 -0.00232 2.46054 D12 -0.69750 0.00001 -0.00220 -0.00085 -0.00306 -0.70056 D13 -2.96580 0.00005 0.01972 0.00140 0.02112 -2.94468 D14 0.19335 0.00002 0.02333 -0.00084 0.02248 0.21582 D15 0.97888 0.00009 0.02038 0.00236 0.02274 1.00161 D16 -2.14516 0.00006 0.02399 0.00012 0.02410 -2.12106 D17 -0.96947 0.00005 0.02225 0.00064 0.02291 -0.94656 D18 2.18968 0.00002 0.02586 -0.00161 0.02427 2.21395 D19 0.05368 0.00001 0.00076 -0.00006 0.00070 0.05439 D20 -3.07958 0.00002 0.00022 0.00084 0.00106 -3.07852 D21 3.02861 0.00001 0.00395 -0.00118 0.00279 3.03140 D22 -0.10465 0.00002 0.00341 -0.00028 0.00314 -0.10151 D23 0.40711 0.00004 -0.01766 0.00088 -0.01678 0.39032 D24 -2.76493 -0.00007 -0.01263 -0.00305 -0.01567 -2.78059 D25 -2.57079 0.00005 -0.02084 0.00196 -0.01889 -2.58968 D26 0.54037 -0.00006 -0.01581 -0.00196 -0.01778 0.52259 D27 -0.01220 -0.00000 -0.00045 0.00026 -0.00020 -0.01240 D28 3.11124 0.00001 0.00085 -0.00015 0.00070 3.11194 D29 3.12114 -0.00001 0.00008 -0.00063 -0.00055 3.12059 D30 -0.03860 -0.00000 0.00138 -0.00103 0.00035 -0.03826 D31 0.04094 -0.00000 -0.00079 0.00001 -0.00078 0.04016 D32 3.12291 -0.00000 0.00034 -0.00023 0.00010 3.12301 D33 -3.08238 -0.00001 -0.00211 0.00042 -0.00169 -3.08406 D34 -0.00041 -0.00001 -0.00097 0.00017 -0.00080 -0.00121 D35 -0.11099 0.00000 0.00164 -0.00044 0.00120 -0.10978 D36 3.05026 -0.00000 0.00244 -0.00046 0.00198 3.05224 D37 3.09052 0.00001 0.00049 -0.00017 0.00032 3.09084 D38 -0.03142 -0.00000 0.00130 -0.00020 0.00110 -0.03032 D39 -3.09692 0.00006 -0.00325 0.00239 -0.00085 -3.09776 D40 0.01255 -0.00005 0.00214 -0.00176 0.00037 0.01292 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.038489 0.001800 NO RMS Displacement 0.009465 0.001200 NO Predicted change in Energy=-4.493770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002423 -0.007189 -0.021654 2 6 0 -0.032092 0.011206 1.458821 3 6 0 1.136765 0.031890 2.150190 4 6 0 2.371145 0.102409 1.457833 5 6 0 2.458251 0.138934 0.060237 6 6 0 1.308272 0.153451 -0.673098 7 1 0 1.317191 0.263401 -1.750254 8 1 0 3.422155 0.210034 -0.423255 9 1 0 3.283803 0.145439 2.040699 10 1 0 1.135240 -0.013225 3.230038 11 6 0 -1.357800 -0.201625 2.129068 12 8 0 -2.267202 -0.760107 1.567652 13 8 0 -1.371054 0.256093 3.375766 14 1 0 -2.234149 0.060836 3.781003 15 1 0 -0.358146 -1.011891 -0.320468 16 7 0 -1.031991 0.942267 -0.700832 17 8 0 -1.173861 0.789413 -1.893330 18 8 0 -1.582663 1.757159 0.006648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480887 0.000000 3 C 2.452791 1.358177 0.000000 4 C 2.799056 2.404967 1.417048 0.000000 5 C 2.466368 2.859049 2.475012 1.400784 0.000000 6 C 1.472449 2.522279 2.831104 2.381842 1.363980 7 H 2.191496 3.490320 3.911472 3.380615 2.143686 8 H 3.454881 3.938727 3.446355 2.157475 1.080709 9 H 3.882766 3.369237 2.152824 1.083757 2.145649 10 H 3.444970 2.121431 1.080791 2.163688 3.438190 11 C 2.549600 1.500676 2.505560 3.801056 4.354112 12 O 2.867404 2.366957 3.543107 4.719137 5.040881 13 O 3.672184 2.351056 2.800261 4.207866 5.066560 14 H 4.409697 3.200632 3.744790 5.158253 5.989058 15 H 1.106913 2.078199 3.070568 3.442825 3.066174 16 N 1.556521 2.555538 3.696027 4.116616 3.661469 17 O 2.347341 3.625764 4.718357 4.926391 4.175139 18 O 2.368730 2.749805 3.868671 4.525122 4.353218 6 7 8 9 10 6 C 0.000000 7 H 1.082789 0.000000 8 H 2.129348 2.488905 0.000000 9 H 3.356707 4.272330 2.468681 0.000000 10 H 3.910524 4.991286 4.315829 2.460899 0.000000 11 C 3.884091 4.735078 5.434316 4.655399 2.731827 12 O 4.317357 4.990385 6.105217 5.644240 3.859789 13 O 4.856195 5.788160 6.116334 4.843794 2.524931 14 H 5.691779 6.576310 7.049243 5.786502 3.414942 15 H 2.063812 2.545075 3.974209 4.492028 3.979149 16 N 2.469784 2.660977 4.522459 5.174650 4.589291 17 O 2.838027 2.549999 4.860058 5.980138 5.676714 18 O 3.375121 3.705019 5.256103 5.515205 4.572909 11 12 13 14 15 11 C 0.000000 12 O 1.205862 0.000000 13 O 1.328133 2.259429 0.000000 14 H 1.888322 2.360924 0.973281 0.000000 15 H 2.766960 2.696830 4.036820 4.635968 0.000000 16 N 3.069686 3.093516 4.147825 4.723235 2.101779 17 O 4.146767 3.946493 5.299687 5.818341 2.526654 18 O 2.896906 3.040058 3.694446 4.188998 3.045338 16 17 18 16 N 0.000000 17 O 1.210596 0.000000 18 O 1.211535 2.171075 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 -0.619416 0.387080 0.425413 2 6 0 0.354425 -0.677749 0.092544 3 6 0 -0.092533 -1.932380 -0.173488 4 6 0 -1.483595 -2.201505 -0.196791 5 6 0 -2.452047 -1.222565 0.060063 6 6 0 -2.049161 0.058415 0.299260 7 1 0 -2.757474 0.868070 0.422482 8 1 0 -3.502747 -1.471239 0.014007 9 1 0 -1.806946 -3.206927 -0.439899 10 1 0 0.606929 -2.734690 -0.361000 11 6 0 1.811690 -0.364583 0.266710 12 8 0 2.185739 0.511092 1.006565 13 8 0 2.589038 -1.172808 -0.444935 14 1 0 3.522087 -0.958360 -0.269698 15 1 0 -0.464011 0.617139 1.496944 16 7 0 -0.344811 1.753843 -0.266907 17 8 0 -0.992421 2.688100 0.149396 18 8 0 0.467603 1.764718 -1.165619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1578394 1.0399820 0.6149504 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 698.3788067095 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 -0.619416 0.387080 0.425413 2 C 2 1.9255 1.100 0.354425 -0.677749 0.092544 3 C 3 1.9255 1.100 -0.092533 -1.932380 -0.173488 4 C 4 1.9255 1.100 -1.483595 -2.201505 -0.196791 5 C 5 1.9255 1.100 -2.452047 -1.222565 0.060063 6 C 6 1.9255 1.100 -2.049161 0.058415 0.299260 7 H 7 1.4430 1.100 -2.757474 0.868070 0.422482 8 H 8 1.4430 1.100 -3.502747 -1.471239 0.014007 9 H 9 1.4430 1.100 -1.806946 -3.206927 -0.439899 10 H 10 1.4430 1.100 0.606929 -2.734690 -0.361000 11 C 11 1.9255 1.100 1.811690 -0.364583 0.266710 12 O 12 1.7500 1.100 2.185739 0.511092 1.006565 13 O 13 1.7500 1.100 2.589038 -1.172808 -0.444935 14 H 14 1.4430 1.100 3.522087 -0.958360 -0.269698 15 H 15 1.4430 1.100 -0.464011 0.617139 1.496944 16 N 16 1.8300 1.100 -0.344811 1.753843 -0.266907 17 O 17 1.7500 1.100 -0.992421 2.688100 0.149396 18 O 18 1.7500 1.100 0.467603 1.764718 -1.165619 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.37D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001049 -0.000814 -0.000568 Ang= 0.17 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 4.22D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1188 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1203 1186. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -625.872033538 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000127523 -0.000349977 0.000145792 2 6 -0.000063497 0.000008588 -0.000111071 3 6 -0.000131499 0.000034880 0.000149514 4 6 0.000069779 -0.000044914 -0.000017862 5 6 0.000002098 0.000011527 -0.000014812 6 6 0.000050708 0.000010846 0.000002821 7 1 -0.000003880 -0.000026473 -0.000029211 8 1 0.000037594 -0.000038202 0.000005064 9 1 0.000014892 -0.000044695 0.000034045 10 1 0.000028642 -0.000035071 0.000008922 11 6 -0.000267462 -0.000022036 -0.000114339 12 8 0.000196955 0.000068801 0.000006621 13 8 0.000088642 0.000024916 0.000151697 14 1 0.000085203 0.000030721 -0.000100862 15 1 -0.000141224 0.000162732 -0.000069254 16 7 -0.000280735 0.000218060 -0.000164220 17 8 0.000081984 -0.000043999 0.000055950 18 8 0.000104278 0.000034297 0.000061204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349977 RMS 0.000109562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190222 RMS 0.000061259 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.97D-06 DEPred=-4.49D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2000D+00 2.0015D-01 Trust test= 2.00D+00 RLast= 6.67D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00075 0.00631 0.01035 0.01637 0.01835 Eigenvalues --- 0.01959 0.02060 0.02124 0.02254 0.02319 Eigenvalues --- 0.02787 0.03707 0.06066 0.06773 0.06979 Eigenvalues --- 0.08072 0.15733 0.15930 0.15997 0.16002 Eigenvalues --- 0.16319 0.16795 0.19100 0.21153 0.21972 Eigenvalues --- 0.23103 0.23233 0.24474 0.26355 0.27488 Eigenvalues --- 0.31429 0.32915 0.33909 0.34990 0.35343 Eigenvalues --- 0.35487 0.35655 0.35720 0.40033 0.43014 Eigenvalues --- 0.43427 0.48730 0.52301 0.55049 0.60267 Eigenvalues --- 1.01251 1.01642 1.03357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-5.22303001D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25341 -0.99004 -0.39154 0.07702 0.09195 RFO-DIIS coefs: -0.04079 Iteration 1 RMS(Cart)= 0.01136791 RMS(Int)= 0.00012269 Iteration 2 RMS(Cart)= 0.00013364 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79847 -0.00004 -0.00019 0.00011 -0.00007 2.79840 R2 2.78253 0.00009 0.00089 -0.00012 0.00077 2.78330 R3 2.09176 -0.00008 -0.00065 -0.00017 -0.00082 2.09094 R4 2.94140 0.00019 -0.00030 0.00101 0.00071 2.94211 R5 2.56658 0.00003 -0.00039 0.00017 -0.00021 2.56637 R6 2.83587 -0.00013 -0.00021 -0.00014 -0.00035 2.83552 R7 2.67783 0.00007 0.00031 0.00010 0.00040 2.67824 R8 2.04240 0.00001 -0.00006 0.00005 -0.00001 2.04239 R9 2.64710 0.00005 -0.00018 0.00024 0.00006 2.64716 R10 2.04800 0.00003 0.00000 0.00005 0.00005 2.04806 R11 2.57755 0.00007 -0.00001 0.00009 0.00008 2.57763 R12 2.04224 0.00003 -0.00004 0.00008 0.00004 2.04229 R13 2.04618 0.00003 0.00001 0.00011 0.00012 2.04629 R14 2.27875 -0.00018 0.00073 -0.00043 0.00029 2.27904 R15 2.50981 0.00005 -0.00090 0.00054 -0.00036 2.50945 R16 1.83923 -0.00012 0.00009 -0.00027 -0.00018 1.83905 R17 2.28769 -0.00005 0.00002 -0.00006 -0.00004 2.28765 R18 2.28947 -0.00000 -0.00007 0.00001 -0.00006 2.28941 A1 2.04742 -0.00005 -0.00002 -0.00025 -0.00027 2.04714 A2 1.84909 0.00004 0.00194 0.00040 0.00233 1.85142 A3 1.99917 0.00000 -0.00019 -0.00035 -0.00055 1.99863 A4 1.83968 0.00006 0.00051 0.00062 0.00113 1.84081 A5 1.90625 0.00003 -0.00262 0.00063 -0.00199 1.90426 A6 1.79599 -0.00008 0.00090 -0.00110 -0.00020 1.79579 A7 2.08501 0.00009 -0.00008 0.00054 0.00046 2.08547 A8 2.05154 0.00002 -0.00125 0.00013 -0.00112 2.05043 A9 2.13539 -0.00012 0.00174 -0.00058 0.00116 2.13655 A10 2.09637 -0.00004 0.00019 -0.00040 -0.00020 2.09617 A11 2.10220 0.00005 -0.00019 0.00050 0.00032 2.10252 A12 2.08458 -0.00001 -0.00001 -0.00010 -0.00011 2.08446 A13 2.14474 -0.00002 0.00014 -0.00006 0.00008 2.14482 A14 2.06323 -0.00001 0.00002 -0.00017 -0.00016 2.06307 A15 2.07510 0.00003 -0.00015 0.00023 0.00008 2.07518 A16 2.07633 0.00001 -0.00017 0.00021 0.00004 2.07637 A17 2.09849 -0.00002 -0.00011 -0.00006 -0.00016 2.09833 A18 2.10685 0.00002 0.00036 -0.00016 0.00021 2.10706 A19 2.10768 0.00001 0.00014 -0.00001 0.00014 2.10781 A20 2.04714 -0.00001 -0.00021 0.00007 -0.00014 2.04700 A21 2.12820 0.00000 0.00004 -0.00004 -0.00001 2.12819 A22 2.12230 -0.00006 0.00056 -0.00077 -0.00021 2.12209 A23 1.95971 -0.00013 0.00065 -0.00021 0.00044 1.96015 A24 2.20076 0.00019 -0.00117 0.00096 -0.00021 2.20055 A25 1.90767 -0.00010 0.00093 -0.00110 -0.00018 1.90750 A26 2.01564 -0.00010 -0.00054 0.00023 -0.00032 2.01532 A27 2.04443 -0.00005 0.00012 -0.00021 -0.00010 2.04433 A28 2.22293 0.00014 0.00041 -0.00003 0.00037 2.22330 D1 -0.11909 -0.00001 0.00013 0.00044 0.00057 -0.11852 D2 -3.10394 0.00001 -0.00292 -0.00010 -0.00302 -3.10696 D3 1.92796 0.00007 0.00217 0.00137 0.00354 1.93150 D4 -1.05689 0.00009 -0.00088 0.00083 -0.00005 -1.05693 D5 -2.38839 0.00001 0.00435 0.00011 0.00446 -2.38393 D6 0.90995 0.00002 0.00131 -0.00044 0.00087 0.91082 D7 0.14865 -0.00000 -0.00208 -0.00030 -0.00238 0.14627 D8 -3.01245 0.00001 -0.00341 0.00066 -0.00275 -3.01519 D9 -1.90348 -0.00007 -0.00488 -0.00111 -0.00600 -1.90948 D10 1.21860 -0.00006 -0.00622 -0.00015 -0.00636 1.21224 D11 2.46054 -0.00002 -0.00505 -0.00041 -0.00546 2.45508 D12 -0.70056 -0.00001 -0.00638 0.00056 -0.00583 -0.70639 D13 -2.94468 -0.00001 0.02323 -0.00018 0.02305 -2.92164 D14 0.21582 0.00001 0.02516 0.00033 0.02549 0.24131 D15 1.00161 0.00004 0.02597 -0.00011 0.02586 1.02748 D16 -2.12106 0.00006 0.02791 0.00040 0.02831 -2.09276 D17 -0.94656 -0.00001 0.02598 -0.00054 0.02545 -0.92111 D18 2.21395 0.00002 0.02792 -0.00003 0.02789 2.24184 D19 0.05439 0.00001 0.00100 -0.00026 0.00075 0.05513 D20 -3.07852 0.00001 0.00135 -0.00080 0.00056 -3.07796 D21 3.03140 0.00000 0.00392 0.00039 0.00431 3.03571 D22 -0.10151 0.00001 0.00427 -0.00015 0.00412 -0.09739 D23 0.39032 0.00002 -0.02098 0.00040 -0.02057 0.36975 D24 -2.78059 -0.00005 -0.01965 -0.00011 -0.01976 -2.80036 D25 -2.58968 0.00002 -0.02393 -0.00027 -0.02420 -2.61388 D26 0.52259 -0.00005 -0.02261 -0.00079 -0.02339 0.49920 D27 -0.01240 0.00000 -0.00026 -0.00011 -0.00037 -0.01277 D28 3.11194 -0.00000 0.00054 -0.00037 0.00018 3.11211 D29 3.12059 0.00000 -0.00061 0.00043 -0.00018 3.12042 D30 -0.03826 -0.00001 0.00020 0.00017 0.00037 -0.03789 D31 0.04016 -0.00001 -0.00171 0.00030 -0.00142 0.03874 D32 3.12301 -0.00001 -0.00005 0.00033 0.00028 3.12329 D33 -3.08406 0.00000 -0.00252 0.00056 -0.00196 -3.08603 D34 -0.00121 0.00000 -0.00086 0.00059 -0.00027 -0.00148 D35 -0.10978 0.00000 0.00284 -0.00009 0.00275 -0.10704 D36 3.05224 -0.00001 0.00424 -0.00111 0.00313 3.05537 D37 3.09084 0.00001 0.00119 -0.00013 0.00106 3.09190 D38 -0.03032 -0.00001 0.00258 -0.00114 0.00144 -0.02888 D39 -3.09776 0.00004 -0.00118 0.00015 -0.00103 -3.09879 D40 0.01292 -0.00005 0.00025 -0.00043 -0.00018 0.01274 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.046404 0.001800 NO RMS Displacement 0.011369 0.001200 NO Predicted change in Energy=-2.511313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002781 -0.010176 -0.021488 2 6 0 -0.032607 0.010296 1.458919 3 6 0 1.135738 0.033936 2.150837 4 6 0 2.370385 0.106471 1.458728 5 6 0 2.458018 0.141636 0.061099 6 6 0 1.308335 0.151061 -0.672863 7 1 0 1.317569 0.256896 -1.750491 8 1 0 3.422088 0.214108 -0.421912 9 1 0 3.282699 0.151683 2.042019 10 1 0 1.134061 -0.010138 3.230723 11 6 0 -1.359378 -0.199205 2.127695 12 8 0 -2.275769 -0.738061 1.558188 13 8 0 -1.366462 0.238023 3.381576 14 1 0 -2.231433 0.046047 3.784140 15 1 0 -0.359906 -1.013590 -0.321342 16 7 0 -1.030133 0.941701 -0.701494 17 8 0 -1.190875 0.771223 -1.889175 18 8 0 -1.558107 1.776583 -0.000096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480849 0.000000 3 C 2.452992 1.358065 0.000000 4 C 2.799386 2.404916 1.417262 0.000000 5 C 2.466861 2.859085 2.475284 1.400815 0.000000 6 C 1.472859 2.522387 2.831394 2.381936 1.364024 7 H 2.191826 3.490573 3.911922 3.380848 2.143774 8 H 3.455485 3.938780 3.446578 2.157423 1.080733 9 H 3.883123 3.369162 2.152940 1.083785 2.145750 10 H 3.445183 2.121513 1.080786 2.163807 3.438373 11 C 2.548544 1.500491 2.506091 3.801590 4.354251 12 O 2.862109 2.366784 3.547617 4.723333 5.042210 13 O 3.674517 2.351093 2.795957 4.204602 5.065719 14 H 4.410540 3.200432 3.742415 5.156348 5.988416 15 H 1.106476 2.079615 3.073423 3.446401 3.069448 16 N 1.556898 2.555378 3.694703 4.114328 3.659079 17 O 2.347425 3.623579 4.720002 4.932841 4.185018 18 O 2.368967 2.752389 3.862659 4.511152 4.336595 6 7 8 9 10 6 C 0.000000 7 H 1.082852 0.000000 8 H 2.129531 2.489167 0.000000 9 H 3.356889 4.272697 2.468660 0.000000 10 H 3.910798 4.991740 4.315912 2.460864 0.000000 11 C 3.883620 4.734385 5.434496 4.656108 2.733066 12 O 4.314386 4.984914 6.106799 5.649983 3.867064 13 O 4.858043 5.791588 6.115334 4.839067 2.517331 14 H 5.692615 6.578147 7.048505 5.783754 3.411155 15 H 2.064706 2.543723 3.977542 4.495766 3.981961 16 N 2.468677 2.661026 4.519938 5.172187 4.588253 17 O 2.847818 2.564382 4.872645 5.987569 5.677077 18 O 3.363247 3.693622 5.236564 5.499449 4.569281 11 12 13 14 15 11 C 0.000000 12 O 1.206017 0.000000 13 O 1.327945 2.259275 0.000000 14 H 1.887972 2.360435 0.973184 0.000000 15 H 2.767661 2.697976 4.036247 4.634698 0.000000 16 N 3.068286 3.078859 4.156891 4.729295 2.101638 17 O 4.135863 3.916534 5.300561 5.813359 2.516777 18 O 2.910451 3.044130 3.720161 4.215278 3.053514 16 17 18 16 N 0.000000 17 O 1.210572 0.000000 18 O 1.211505 2.171227 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 -0.618542 0.386168 0.428577 2 6 0 0.356193 -0.677535 0.094898 3 6 0 -0.089032 -1.932498 -0.171905 4 6 0 -1.480015 -2.203071 -0.196139 5 6 0 -2.449708 -1.225378 0.060948 6 6 0 -2.048317 0.055580 0.303010 7 1 0 -2.757666 0.863923 0.429395 8 1 0 -3.500085 -1.475415 0.014346 9 1 0 -1.802038 -3.208839 -0.439702 10 1 0 0.611259 -2.734054 -0.359515 11 6 0 1.812811 -0.360053 0.265017 12 8 0 2.184876 0.531848 0.986515 13 8 0 2.592190 -1.182216 -0.427842 14 1 0 3.524546 -0.962616 -0.255869 15 1 0 -0.462560 0.620013 1.498752 16 7 0 -0.348150 1.751845 -0.268378 17 8 0 -0.977736 2.690865 0.164460 18 8 0 0.441077 1.756353 -1.187532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1562818 1.0417086 0.6152365 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 698.4066131722 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 -0.618542 0.386168 0.428577 2 C 2 1.9255 1.100 0.356193 -0.677535 0.094898 3 C 3 1.9255 1.100 -0.089032 -1.932498 -0.171905 4 C 4 1.9255 1.100 -1.480015 -2.203071 -0.196139 5 C 5 1.9255 1.100 -2.449708 -1.225378 0.060948 6 C 6 1.9255 1.100 -2.048317 0.055580 0.303010 7 H 7 1.4430 1.100 -2.757666 0.863923 0.429395 8 H 8 1.4430 1.100 -3.500085 -1.475415 0.014346 9 H 9 1.4430 1.100 -1.802038 -3.208839 -0.439702 10 H 10 1.4430 1.100 0.611259 -2.734054 -0.359515 11 C 11 1.9255 1.100 1.812811 -0.360053 0.265017 12 O 12 1.7500 1.100 2.184876 0.531848 0.986515 13 O 13 1.7500 1.100 2.592190 -1.182216 -0.427842 14 H 14 1.4430 1.100 3.524546 -0.962616 -0.255869 15 H 15 1.4430 1.100 -0.462560 0.620013 1.498752 16 N 16 1.8300 1.100 -0.348150 1.751845 -0.268378 17 O 17 1.7500 1.100 -0.977736 2.690865 0.164460 18 O 18 1.7500 1.100 0.441077 1.756353 -1.187532 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.37D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001253 -0.000968 -0.000631 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1517 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1207 1189. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -625.872039514 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162275 -0.000149993 0.000063796 2 6 -0.000014302 0.000063210 -0.000083087 3 6 -0.000090356 -0.000002873 0.000099581 4 6 0.000051527 -0.000053842 -0.000023283 5 6 -0.000006941 -0.000005887 -0.000001345 6 6 -0.000056057 -0.000007309 0.000024536 7 1 0.000017519 -0.000021309 -0.000017155 8 1 0.000018816 -0.000052061 -0.000006300 9 1 0.000007428 -0.000030876 0.000011649 10 1 0.000021638 -0.000021063 -0.000005241 11 6 -0.000269940 -0.000184247 -0.000306569 12 8 0.000187045 0.000134757 0.000075210 13 8 0.000065251 0.000100451 0.000258230 14 1 0.000025381 0.000032114 -0.000053167 15 1 -0.000078132 0.000059168 -0.000033469 16 7 -0.000183950 0.000103791 -0.000129220 17 8 0.000087370 0.000014590 0.000027864 18 8 0.000055427 0.000021380 0.000097971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306569 RMS 0.000099743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233740 RMS 0.000047594 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -5.98D-06 DEPred=-2.51D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.2000D+00 2.3814D-01 Trust test= 2.38D+00 RLast= 7.94D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00093 0.00633 0.00934 0.01626 0.01802 Eigenvalues --- 0.01967 0.02058 0.02124 0.02261 0.02318 Eigenvalues --- 0.02786 0.03638 0.05880 0.06762 0.06980 Eigenvalues --- 0.08062 0.15794 0.15921 0.16000 0.16009 Eigenvalues --- 0.16333 0.16855 0.19072 0.21024 0.21973 Eigenvalues --- 0.22744 0.23338 0.24437 0.26167 0.27134 Eigenvalues --- 0.31677 0.32893 0.33877 0.35097 0.35343 Eigenvalues --- 0.35493 0.35653 0.35721 0.39773 0.42719 Eigenvalues --- 0.43305 0.48717 0.52284 0.54386 0.62212 Eigenvalues --- 1.01534 1.02247 1.03827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.17919306D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00676 0.25205 -0.05984 -0.40833 0.12883 RFO-DIIS coefs: 0.10603 -0.02549 Iteration 1 RMS(Cart)= 0.00133103 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79840 -0.00004 -0.00029 0.00015 -0.00014 2.79826 R2 2.78330 -0.00002 0.00028 -0.00025 0.00003 2.78333 R3 2.09094 -0.00001 -0.00020 -0.00003 -0.00023 2.09071 R4 2.94211 0.00009 0.00108 0.00005 0.00113 2.94324 R5 2.56637 0.00002 -0.00001 0.00003 0.00002 2.56639 R6 2.83552 -0.00003 -0.00029 0.00028 -0.00002 2.83550 R7 2.67824 0.00006 -0.00002 0.00014 0.00012 2.67836 R8 2.04239 -0.00000 -0.00000 -0.00002 -0.00002 2.04237 R9 2.64716 0.00002 0.00006 0.00002 0.00008 2.64724 R10 2.04806 0.00001 0.00005 -0.00001 0.00003 2.04809 R11 2.57763 0.00002 0.00002 -0.00004 -0.00002 2.57761 R12 2.04229 0.00002 0.00003 0.00001 0.00004 2.04233 R13 2.04629 0.00002 -0.00001 0.00004 0.00003 2.04632 R14 2.27904 -0.00023 0.00017 -0.00030 -0.00013 2.27891 R15 2.50945 0.00022 -0.00048 0.00063 0.00015 2.50960 R16 1.83905 -0.00005 0.00001 -0.00008 -0.00007 1.83898 R17 2.28765 -0.00003 -0.00014 0.00001 -0.00013 2.28752 R18 2.28941 0.00003 -0.00006 0.00002 -0.00004 2.28938 A1 2.04714 -0.00000 -0.00005 0.00002 -0.00003 2.04711 A2 1.85142 0.00004 0.00073 0.00016 0.00089 1.85231 A3 1.99863 -0.00006 -0.00058 -0.00015 -0.00072 1.99790 A4 1.84081 0.00001 0.00081 0.00016 0.00097 1.84177 A5 1.90426 0.00005 -0.00026 0.00006 -0.00020 1.90405 A6 1.79579 -0.00002 -0.00052 -0.00027 -0.00079 1.79500 A7 2.08547 0.00004 0.00012 0.00010 0.00023 2.08570 A8 2.05043 0.00001 -0.00009 0.00019 0.00010 2.05053 A9 2.13655 -0.00005 -0.00004 -0.00023 -0.00027 2.13628 A10 2.09617 -0.00003 0.00001 -0.00015 -0.00014 2.09603 A11 2.10252 0.00004 0.00002 0.00022 0.00023 2.10275 A12 2.08446 -0.00001 -0.00003 -0.00007 -0.00009 2.08437 A13 2.14482 -0.00001 0.00000 -0.00003 -0.00002 2.14480 A14 2.06307 0.00000 0.00005 -0.00006 -0.00001 2.06306 A15 2.07518 0.00001 -0.00006 0.00009 0.00003 2.07521 A16 2.07637 0.00000 -0.00004 0.00009 0.00005 2.07642 A17 2.09833 -0.00000 -0.00016 0.00008 -0.00009 2.09824 A18 2.10706 0.00000 0.00023 -0.00018 0.00005 2.10711 A19 2.10781 0.00000 0.00008 -0.00003 0.00005 2.10787 A20 2.04700 0.00001 -0.00009 0.00016 0.00007 2.04707 A21 2.12819 -0.00002 -0.00000 -0.00012 -0.00012 2.12808 A22 2.12209 -0.00000 -0.00023 0.00018 -0.00005 2.12204 A23 1.96015 -0.00008 0.00002 -0.00014 -0.00011 1.96004 A24 2.20055 0.00009 0.00018 -0.00003 0.00016 2.20070 A25 1.90750 -0.00006 0.00027 -0.00040 -0.00013 1.90737 A26 2.01532 -0.00003 -0.00007 -0.00005 -0.00013 2.01519 A27 2.04433 -0.00009 -0.00005 -0.00025 -0.00031 2.04402 A28 2.22330 0.00012 0.00014 0.00030 0.00044 2.22374 D1 -0.11852 -0.00001 0.00056 0.00058 0.00115 -0.11737 D2 -3.10696 -0.00000 0.00060 0.00016 0.00075 -3.10621 D3 1.93150 0.00003 0.00209 0.00092 0.00302 1.93452 D4 -1.05693 0.00003 0.00212 0.00050 0.00262 -1.05431 D5 -2.38393 -0.00001 0.00163 0.00062 0.00225 -2.38168 D6 0.91082 -0.00001 0.00166 0.00020 0.00185 0.91267 D7 0.14627 0.00001 -0.00115 -0.00007 -0.00122 0.14505 D8 -3.01519 0.00001 -0.00138 0.00048 -0.00090 -3.01610 D9 -1.90948 -0.00004 -0.00263 -0.00041 -0.00304 -1.91253 D10 1.21224 -0.00004 -0.00286 0.00014 -0.00273 1.20951 D11 2.45508 -0.00003 -0.00231 -0.00020 -0.00251 2.45257 D12 -0.70639 -0.00003 -0.00254 0.00035 -0.00219 -0.70858 D13 -2.92164 -0.00003 -0.00184 -0.00025 -0.00209 -2.92373 D14 0.24131 -0.00001 -0.00206 -0.00016 -0.00222 0.23910 D15 1.02748 -0.00002 -0.00098 -0.00021 -0.00119 1.02628 D16 -2.09276 0.00001 -0.00120 -0.00012 -0.00132 -2.09408 D17 -0.92111 -0.00003 -0.00155 -0.00029 -0.00184 -0.92295 D18 2.24184 -0.00001 -0.00177 -0.00020 -0.00197 2.23987 D19 0.05513 -0.00000 -0.00000 -0.00045 -0.00045 0.05468 D20 -3.07796 -0.00000 0.00019 -0.00053 -0.00033 -3.07830 D21 3.03571 -0.00000 -0.00002 0.00003 0.00000 3.03571 D22 -0.09739 -0.00000 0.00017 -0.00005 0.00012 -0.09727 D23 0.36975 -0.00000 0.00043 -0.00040 0.00003 0.36978 D24 -2.80036 -0.00001 -0.00027 0.00012 -0.00016 -2.80052 D25 -2.61388 -0.00001 0.00044 -0.00087 -0.00043 -2.61431 D26 0.49920 -0.00001 -0.00027 -0.00035 -0.00062 0.49858 D27 -0.01277 0.00001 -0.00002 -0.00023 -0.00025 -0.01302 D28 3.11211 -0.00001 -0.00028 0.00011 -0.00017 3.11195 D29 3.12042 0.00000 -0.00021 -0.00015 -0.00036 3.12005 D30 -0.03789 -0.00001 -0.00047 0.00019 -0.00028 -0.03817 D31 0.03874 0.00000 -0.00056 0.00076 0.00021 0.03895 D32 3.12329 -0.00000 -0.00016 0.00056 0.00039 3.12369 D33 -3.08603 0.00001 -0.00030 0.00042 0.00012 -3.08590 D34 -0.00148 0.00001 0.00010 0.00022 0.00031 -0.00117 D35 -0.10704 -0.00001 0.00114 -0.00059 0.00055 -0.10648 D36 3.05537 -0.00001 0.00138 -0.00116 0.00022 3.05559 D37 3.09190 -0.00001 0.00076 -0.00039 0.00037 3.09226 D38 -0.02888 -0.00001 0.00100 -0.00096 0.00003 -0.02885 D39 -3.09879 -0.00001 0.00029 -0.00055 -0.00026 -3.09906 D40 0.01274 -0.00001 -0.00048 0.00001 -0.00046 0.01228 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005596 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-4.590119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002891 -0.011077 -0.021674 2 6 0 -0.032718 0.009848 1.458653 3 6 0 1.135466 0.034653 2.150826 4 6 0 2.370187 0.107416 1.458744 5 6 0 2.457908 0.141340 0.061048 6 6 0 1.308318 0.149520 -0.673056 7 1 0 1.317768 0.254179 -1.750813 8 1 0 3.422050 0.213677 -0.421886 9 1 0 3.282425 0.153735 2.042101 10 1 0 1.133824 -0.008756 3.230729 11 6 0 -1.359327 -0.199969 2.127630 12 8 0 -2.275464 -0.739387 1.558394 13 8 0 -1.366258 0.237566 3.381488 14 1 0 -2.231169 0.045590 3.784094 15 1 0 -0.362074 -1.013423 -0.322197 16 7 0 -1.029610 0.942791 -0.701215 17 8 0 -1.189410 0.774184 -1.889219 18 8 0 -1.557584 1.776607 0.001418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480775 0.000000 3 C 2.453100 1.358076 0.000000 4 C 2.799495 2.404885 1.417325 0.000000 5 C 2.466902 2.858987 2.475360 1.400857 0.000000 6 C 1.472875 2.522315 2.831498 2.381997 1.364013 7 H 2.191899 3.490585 3.912060 3.380884 2.143710 8 H 3.455561 3.938704 3.446645 2.157423 1.080753 9 H 3.883250 3.369167 2.153006 1.083803 2.145822 10 H 3.445323 2.121655 1.080776 2.163798 3.438402 11 C 2.548550 1.500482 2.505909 3.801470 4.354141 12 O 2.862103 2.366688 3.547471 4.723248 5.042077 13 O 3.674520 2.351059 2.795411 4.204153 5.065454 14 H 4.410477 3.200335 3.741913 5.155924 5.988129 15 H 1.106357 2.080141 3.075212 3.448664 3.071263 16 N 1.557495 2.555231 3.694104 4.113622 3.658709 17 O 2.347805 3.623589 4.719525 4.931954 4.184133 18 O 2.369265 2.751397 3.860942 4.509698 4.336107 6 7 8 9 10 6 C 0.000000 7 H 1.082868 0.000000 8 H 2.129569 2.489114 0.000000 9 H 3.356962 4.272723 2.468668 0.000000 10 H 3.910887 4.991866 4.315906 2.460838 0.000000 11 C 3.883597 4.734492 5.434400 4.655995 2.732983 12 O 4.314281 4.984911 6.106676 5.649935 3.867011 13 O 4.858028 5.791786 6.115072 4.838516 2.516707 14 H 5.692536 6.578272 7.048220 5.783248 3.410623 15 H 2.065369 2.543547 3.979360 4.498282 3.983761 16 N 2.469004 2.661959 4.519613 5.171270 4.587599 17 O 2.847439 2.564275 4.871632 5.986447 5.676644 18 O 3.363885 3.695368 5.236285 5.497616 4.567236 11 12 13 14 15 11 C 0.000000 12 O 1.205947 0.000000 13 O 1.328022 2.259373 0.000000 14 H 1.887930 2.360486 0.973149 0.000000 15 H 2.767287 2.696808 4.036166 4.634291 0.000000 16 N 3.068710 3.080212 4.156818 4.729346 2.101436 17 O 4.136777 3.918730 5.300904 5.814000 2.517059 18 O 2.909800 3.044627 3.718887 4.214116 3.052579 16 17 18 16 N 0.000000 17 O 1.210504 0.000000 18 O 1.211486 2.171385 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 -0.618935 0.385325 0.429785 2 6 0 0.357269 -0.676656 0.095246 3 6 0 -0.085899 -1.932058 -0.172967 4 6 0 -1.476530 -2.204757 -0.197257 5 6 0 -2.447676 -1.228877 0.061460 6 6 0 -2.048254 0.052403 0.305006 7 1 0 -2.758964 0.859338 0.432873 8 1 0 -3.497674 -1.480631 0.015093 9 1 0 -1.797053 -3.210712 -0.442100 10 1 0 0.615508 -2.732395 -0.361556 11 6 0 1.813466 -0.357322 0.265438 12 8 0 2.184327 0.534479 0.987560 13 8 0 2.593813 -1.178143 -0.428071 14 1 0 3.525847 -0.957239 -0.256222 15 1 0 -0.462070 0.621188 1.499265 16 7 0 -0.351079 1.751265 -0.268966 17 8 0 -0.983083 2.689253 0.162388 18 8 0 0.438858 1.756066 -1.187484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1565289 1.0414560 0.6153332 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 698.4060395559 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 -0.618935 0.385325 0.429785 2 C 2 1.9255 1.100 0.357269 -0.676656 0.095246 3 C 3 1.9255 1.100 -0.085899 -1.932058 -0.172967 4 C 4 1.9255 1.100 -1.476530 -2.204757 -0.197257 5 C 5 1.9255 1.100 -2.447676 -1.228877 0.061460 6 C 6 1.9255 1.100 -2.048254 0.052403 0.305006 7 H 7 1.4430 1.100 -2.758964 0.859338 0.432873 8 H 8 1.4430 1.100 -3.497674 -1.480631 0.015093 9 H 9 1.4430 1.100 -1.797053 -3.210712 -0.442100 10 H 10 1.4430 1.100 0.615508 -2.732395 -0.361556 11 C 11 1.9255 1.100 1.813466 -0.357322 0.265438 12 O 12 1.7500 1.100 2.184327 0.534479 0.987560 13 O 13 1.7500 1.100 2.593813 -1.178143 -0.428071 14 H 14 1.4430 1.100 3.525847 -0.957239 -0.256222 15 H 15 1.4430 1.100 -0.462070 0.621188 1.499265 16 N 16 1.8300 1.100 -0.351079 1.751265 -0.268966 17 O 17 1.7500 1.100 -0.983083 2.689253 0.162388 18 O 18 1.7500 1.100 0.438858 1.756066 -1.187484 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.37D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000018 -0.000000 -0.000767 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= 7555707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1291 722. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1504 1189. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -625.872040982 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000088036 -0.000071428 0.000016333 2 6 0.000027727 0.000043584 0.000002887 3 6 -0.000049634 -0.000010762 0.000028204 4 6 0.000030020 -0.000050917 -0.000028722 5 6 0.000010825 -0.000019286 0.000018342 6 6 -0.000053066 -0.000007180 0.000022632 7 1 0.000006738 -0.000007944 -0.000001373 8 1 0.000003856 -0.000051264 -0.000007374 9 1 -0.000000482 -0.000032932 0.000002592 10 1 0.000004983 -0.000018863 -0.000003750 11 6 -0.000153268 -0.000138411 -0.000265690 12 8 0.000087519 0.000103334 0.000058396 13 8 0.000040739 0.000090349 0.000196371 14 1 0.000000836 0.000023927 -0.000024954 15 1 -0.000041500 0.000014475 -0.000009147 16 7 -0.000063243 0.000060987 -0.000052738 17 8 0.000037874 0.000053345 0.000039135 18 8 0.000022042 0.000018987 0.000008855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265690 RMS 0.000066082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185791 RMS 0.000029082 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 6 7 8 9 10 11 12 DE= -1.47D-06 DEPred=-4.59D-07 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-03 DXNew= 1.2000D+00 2.7407D-02 Trust test= 3.20D+00 RLast= 9.14D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00094 0.00446 0.00917 0.01620 0.01772 Eigenvalues --- 0.01940 0.02056 0.02124 0.02264 0.02319 Eigenvalues --- 0.02778 0.03451 0.05826 0.06772 0.06964 Eigenvalues --- 0.08030 0.15672 0.15972 0.15999 0.16007 Eigenvalues --- 0.16387 0.16874 0.18804 0.20866 0.21870 Eigenvalues --- 0.22167 0.23326 0.24748 0.26211 0.27287 Eigenvalues --- 0.31860 0.33002 0.33935 0.34993 0.35343 Eigenvalues --- 0.35500 0.35662 0.35720 0.39198 0.42319 Eigenvalues --- 0.43475 0.48663 0.52146 0.53563 0.60019 Eigenvalues --- 0.99833 1.01875 1.02904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.69530095D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.14227 -1.38402 0.29319 -0.02071 -0.09443 RFO-DIIS coefs: 0.06371 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00278069 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79826 -0.00002 -0.00023 0.00011 -0.00012 2.79814 R2 2.78333 -0.00004 -0.00008 -0.00010 -0.00017 2.78316 R3 2.09071 0.00001 -0.00006 0.00005 -0.00002 2.09070 R4 2.94324 0.00007 0.00091 0.00027 0.00117 2.94441 R5 2.56639 -0.00000 0.00010 -0.00009 0.00001 2.56641 R6 2.83550 -0.00001 -0.00008 0.00007 -0.00000 2.83550 R7 2.67836 0.00003 0.00006 0.00003 0.00009 2.67845 R8 2.04237 -0.00000 -0.00001 0.00000 -0.00001 2.04236 R9 2.64724 -0.00001 0.00008 -0.00008 -0.00000 2.64723 R10 2.04809 0.00000 0.00005 -0.00004 0.00002 2.04811 R11 2.57761 0.00001 0.00002 -0.00001 0.00001 2.57762 R12 2.04233 0.00001 0.00006 -0.00003 0.00003 2.04235 R13 2.04632 0.00000 0.00004 -0.00005 -0.00001 2.04631 R14 2.27891 -0.00014 -0.00028 0.00003 -0.00025 2.27866 R15 2.50960 0.00019 0.00029 0.00015 0.00044 2.51004 R16 1.83898 -0.00001 -0.00006 0.00002 -0.00004 1.83894 R17 2.28752 -0.00004 -0.00014 -0.00002 -0.00016 2.28736 R18 2.28938 -0.00001 -0.00003 -0.00003 -0.00006 2.28932 A1 2.04711 -0.00000 -0.00002 -0.00005 -0.00007 2.04704 A2 1.85231 0.00001 0.00045 -0.00005 0.00041 1.85272 A3 1.99790 -0.00002 -0.00072 0.00025 -0.00046 1.99744 A4 1.84177 0.00000 0.00092 -0.00008 0.00084 1.84261 A5 1.90405 0.00001 0.00026 -0.00025 0.00001 1.90406 A6 1.79500 -0.00000 -0.00086 0.00020 -0.00066 1.79434 A7 2.08570 0.00001 0.00020 -0.00003 0.00017 2.08587 A8 2.05053 -0.00002 0.00022 -0.00003 0.00019 2.05072 A9 2.13628 0.00001 -0.00049 0.00006 -0.00043 2.13585 A10 2.09603 -0.00001 -0.00012 0.00005 -0.00007 2.09596 A11 2.10275 0.00001 0.00019 -0.00005 0.00013 2.10289 A12 2.08437 -0.00000 -0.00007 0.00000 -0.00007 2.08430 A13 2.14480 -0.00001 -0.00006 -0.00001 -0.00007 2.14473 A14 2.06306 0.00000 0.00003 -0.00001 0.00001 2.06308 A15 2.07521 0.00001 0.00003 0.00002 0.00005 2.07526 A16 2.07642 -0.00000 0.00003 -0.00004 -0.00001 2.07640 A17 2.09824 0.00001 -0.00007 0.00009 0.00002 2.09826 A18 2.10711 -0.00000 0.00003 -0.00005 -0.00002 2.10709 A19 2.10787 0.00001 0.00004 0.00009 0.00013 2.10800 A20 2.04707 -0.00000 0.00008 -0.00009 -0.00001 2.04706 A21 2.12808 -0.00001 -0.00012 0.00000 -0.00011 2.12796 A22 2.12204 0.00002 -0.00016 0.00036 0.00020 2.12225 A23 1.96004 -0.00005 -0.00023 -0.00019 -0.00042 1.95962 A24 2.20070 0.00002 0.00035 -0.00015 0.00020 2.20091 A25 1.90737 -0.00004 -0.00015 -0.00016 -0.00032 1.90705 A26 2.01519 -0.00000 -0.00023 0.00015 -0.00008 2.01511 A27 2.04402 -0.00001 -0.00040 0.00041 0.00000 2.04402 A28 2.22374 0.00001 0.00065 -0.00056 0.00009 2.22384 D1 -0.11737 -0.00000 0.00097 0.00016 0.00113 -0.11624 D2 -3.10621 -0.00000 0.00145 0.00015 0.00161 -3.10460 D3 1.93452 0.00001 0.00246 -0.00001 0.00245 1.93697 D4 -1.05431 0.00001 0.00294 -0.00001 0.00293 -1.05138 D5 -2.38168 0.00000 0.00135 0.00032 0.00167 -2.38001 D6 0.91267 0.00000 0.00183 0.00032 0.00215 0.91482 D7 0.14505 0.00001 -0.00065 -0.00006 -0.00070 0.14435 D8 -3.01610 0.00001 -0.00034 0.00020 -0.00014 -3.01624 D9 -1.91253 -0.00001 -0.00188 0.00009 -0.00179 -1.91432 D10 1.20951 -0.00001 -0.00158 0.00035 -0.00123 1.20828 D11 2.45257 -0.00001 -0.00145 0.00001 -0.00143 2.45114 D12 -0.70858 -0.00001 -0.00114 0.00027 -0.00087 -0.70945 D13 -2.92373 -0.00002 -0.00730 -0.00019 -0.00749 -2.93122 D14 0.23910 -0.00001 -0.00793 -0.00015 -0.00809 0.23101 D15 1.02628 -0.00001 -0.00687 -0.00010 -0.00698 1.01931 D16 -2.09408 -0.00000 -0.00751 -0.00007 -0.00758 -2.10165 D17 -0.92295 -0.00002 -0.00761 -0.00001 -0.00761 -0.93057 D18 2.23987 -0.00001 -0.00824 0.00002 -0.00822 2.23166 D19 0.05468 -0.00000 -0.00061 -0.00011 -0.00072 0.05396 D20 -3.07830 -0.00000 -0.00037 -0.00010 -0.00047 -3.07877 D21 3.03571 -0.00000 -0.00105 -0.00012 -0.00117 3.03454 D22 -0.09727 -0.00000 -0.00081 -0.00011 -0.00092 -0.09819 D23 0.36978 -0.00001 0.00359 -0.00050 0.00309 0.37287 D24 -2.80052 -0.00000 0.00261 0.00012 0.00274 -2.79778 D25 -2.61431 -0.00001 0.00402 -0.00049 0.00353 -2.61078 D26 0.49858 -0.00000 0.00304 0.00013 0.00317 0.50175 D27 -0.01302 0.00000 -0.00011 -0.00003 -0.00014 -0.01316 D28 3.11195 -0.00001 -0.00031 -0.00009 -0.00040 3.11155 D29 3.12005 0.00000 -0.00035 -0.00004 -0.00039 3.11966 D30 -0.03817 -0.00001 -0.00055 -0.00010 -0.00064 -0.03881 D31 0.03895 0.00000 0.00046 0.00012 0.00058 0.03953 D32 3.12369 -0.00000 0.00034 0.00000 0.00034 3.12403 D33 -3.08590 0.00001 0.00066 0.00018 0.00084 -3.08506 D34 -0.00117 0.00001 0.00053 0.00006 0.00060 -0.00057 D35 -0.10648 -0.00001 -0.00005 -0.00008 -0.00013 -0.10661 D36 3.05559 -0.00001 -0.00037 -0.00034 -0.00072 3.05487 D37 3.09226 -0.00001 0.00008 0.00004 0.00011 3.09238 D38 -0.02885 -0.00000 -0.00024 -0.00023 -0.00048 -0.02933 D39 -3.09906 -0.00001 0.00027 -0.00024 0.00003 -3.09902 D40 0.01228 -0.00000 -0.00078 0.00043 -0.00034 0.01194 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013232 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-4.312661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003053 -0.011424 -0.021827 2 6 0 -0.032771 0.009772 1.458433 3 6 0 1.135342 0.035283 2.150714 4 6 0 2.370124 0.107639 1.458597 5 6 0 2.457806 0.140264 0.060870 6 6 0 1.308180 0.148219 -0.673187 7 1 0 1.317702 0.252559 -1.750968 8 1 0 3.421946 0.212019 -0.422185 9 1 0 3.282328 0.154928 2.041945 10 1 0 1.133745 -0.007474 3.230636 11 6 0 -1.358993 -0.201168 2.127825 12 8 0 -2.273809 -0.744333 1.560309 13 8 0 -1.366494 0.239912 3.380683 14 1 0 -2.230966 0.047126 3.783788 15 1 0 -0.364161 -1.012989 -0.322620 16 7 0 -1.029322 0.944139 -0.701090 17 8 0 -1.183711 0.781186 -1.890514 18 8 0 -1.562450 1.772832 0.003657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480710 0.000000 3 C 2.453173 1.358084 0.000000 4 C 2.799607 2.404888 1.417375 0.000000 5 C 2.466916 2.858879 2.475355 1.400854 0.000000 6 C 1.472783 2.522127 2.831439 2.381989 1.364017 7 H 2.191804 3.490412 3.911979 3.380813 2.143642 8 H 3.455551 3.938616 3.446680 2.157444 1.080767 9 H 3.883370 3.369190 2.153067 1.083812 2.145859 10 H 3.445409 2.121735 1.080769 2.163795 3.438369 11 C 2.548643 1.500482 2.505621 3.801256 4.353945 12 O 2.862978 2.366707 3.546644 4.722533 5.041727 13 O 3.674128 2.350920 2.795331 4.204073 5.065211 14 H 4.410185 3.200115 3.741537 5.155600 5.987770 15 H 1.106349 2.080386 3.076485 3.450341 3.072548 16 N 1.558117 2.555327 3.693857 4.113419 3.658806 17 O 2.348228 3.624250 4.718676 4.929498 4.180828 18 O 2.369797 2.750395 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 2.489006 0.000000 9 H 3.356970 4.272643 2.468743 0.000000 10 H 3.910819 4.991776 4.315917 2.460847 0.000000 11 C 3.883497 4.734511 5.434211 4.655753 2.732664 12 O 4.314604 4.985709 6.106269 5.649009 3.865795 13 O 4.857587 5.791278 6.114879 4.838490 2.516924 14 H 5.692136 6.577900 7.047895 5.782911 3.410314 15 H 2.065920 2.543707 3.980598 4.500231 3.985023 16 N 2.469451 2.662526 4.519688 5.170825 4.587254 17 O 2.844654 2.560466 4.867444 5.983472 5.676157 18 O 3.367196 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 2.259584 0.000000 14 H 1.887910 2.360530 0.973126 0.000000 15 H 2.766482 2.695247 4.035949 4.633724 0.000000 16 N 3.069718 3.084414 4.155778 4.728923 2.101435 17 O 4.140385 3.927302 5.302066 5.816639 2.519726 18 O 2.906916 3.043898 3.713832 4.208844 3.050107 16 17 18 16 N 0.000000 17 O 1.210421 0.000000 18 O 1.211456 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 -0.619659 0.384029 0.430471 2 6 0 0.358750 -0.675510 0.094922 3 6 0 -0.081555 -1.931616 -0.174749 4 6 0 -1.471610 -2.207521 -0.198694 5 6 0 -2.444810 -1.234219 0.061995 6 6 0 -2.048167 0.047742 0.306526 7 1 0 -2.760720 0.852901 0.435271 8 1 0 -3.494276 -1.488334 0.016150 9 1 0 -1.789951 -3.213801 -0.445082 10 1 0 0.621558 -2.730160 -0.364544 11 6 0 1.814303 -0.353814 0.266163 12 8 0 2.183629 0.535440 0.991984 13 8 0 2.595939 -1.170580 -0.431118 14 1 0 3.527544 -0.948517 -0.258564 15 1 0 -0.462007 0.621181 1.499542 16 7 0 -0.355222 1.750879 -0.269189 17 8 0 -0.994758 2.685937 0.157165 18 8 0 0.440301 1.758707 -1.182813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570058 1.0408730 0.6153026 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 698.3904503438 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 -0.619659 0.384029 0.430471 2 C 2 1.9255 1.100 0.358750 -0.675510 0.094922 3 C 3 1.9255 1.100 -0.081555 -1.931616 -0.174749 4 C 4 1.9255 1.100 -1.471610 -2.207521 -0.198694 5 C 5 1.9255 1.100 -2.444810 -1.234219 0.061995 6 C 6 1.9255 1.100 -2.048167 0.047742 0.306526 7 H 7 1.4430 1.100 -2.760720 0.852901 0.435271 8 H 8 1.4430 1.100 -3.494276 -1.488334 0.016150 9 H 9 1.4430 1.100 -1.789951 -3.213801 -0.445082 10 H 10 1.4430 1.100 0.621558 -2.730160 -0.364544 11 C 11 1.9255 1.100 1.814303 -0.353814 0.266163 12 O 12 1.7500 1.100 2.183629 0.535440 0.991984 13 O 13 1.7500 1.100 2.595939 -1.170580 -0.431118 14 H 14 1.4430 1.100 3.527544 -0.948517 -0.258564 15 H 15 1.4430 1.100 -0.462007 0.621181 1.499542 16 N 16 1.8300 1.100 -0.355222 1.750879 -0.269189 17 O 17 1.7500 1.100 -0.994758 2.685937 0.157165 18 O 18 1.7500 1.100 0.440301 1.758707 -1.182813 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.37D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000244 0.000187 -0.001133 Ang= -0.13 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= 7593843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1288 556. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1231 1188. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -625.872041905 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020879 -0.000011125 -0.000004464 2 6 0.000021582 -0.000005876 0.000034319 3 6 0.000000514 -0.000015697 -0.000024002 4 6 0.000003083 -0.000020826 -0.000014590 5 6 0.000011665 -0.000034798 0.000014838 6 6 -0.000013844 -0.000004331 0.000005506 7 1 0.000000100 0.000002165 0.000004416 8 1 -0.000005661 -0.000044964 -0.000004034 9 1 -0.000004602 -0.000049350 -0.000000943 10 1 -0.000006975 -0.000021879 -0.000001137 11 6 0.000011049 -0.000005463 -0.000082464 12 8 -0.000019890 0.000047449 0.000022206 13 8 -0.000019544 0.000028440 0.000045191 14 1 -0.000014781 0.000023871 0.000011858 15 1 -0.000018752 0.000012082 -0.000001072 16 7 -0.000011795 0.000070502 -0.000002085 17 8 0.000010584 0.000030244 0.000014042 18 8 0.000036390 -0.000000443 -0.000017584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082464 RMS 0.000024851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058502 RMS 0.000012147 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.23D-07 DEPred=-4.31D-07 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.09D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 -1 0 Eigenvalues --- 0.00093 0.00444 0.00877 0.01634 0.01768 Eigenvalues --- 0.01915 0.02060 0.02131 0.02259 0.02320 Eigenvalues --- 0.02779 0.03406 0.05796 0.06784 0.06976 Eigenvalues --- 0.08065 0.15742 0.15967 0.16000 0.16034 Eigenvalues --- 0.16401 0.16866 0.18685 0.20812 0.21811 Eigenvalues --- 0.22138 0.23321 0.24699 0.26283 0.27820 Eigenvalues --- 0.31973 0.32948 0.33965 0.34907 0.35343 Eigenvalues --- 0.35503 0.35667 0.35720 0.40072 0.42351 Eigenvalues --- 0.43727 0.48541 0.52061 0.53498 0.57842 Eigenvalues --- 0.98893 1.02422 1.02989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.88270419D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.12895 -0.20757 0.06570 0.04627 -0.03082 RFO-DIIS coefs: -0.00253 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016825 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79814 0.00001 -0.00000 0.00004 0.00003 2.79817 R2 2.78316 -0.00001 -0.00002 -0.00003 -0.00004 2.78312 R3 2.09070 0.00000 0.00001 -0.00001 0.00000 2.09070 R4 2.94441 0.00002 0.00002 0.00013 0.00016 2.94457 R5 2.56641 -0.00001 -0.00001 -0.00000 -0.00001 2.56639 R6 2.83550 0.00002 0.00001 0.00004 0.00004 2.83554 R7 2.67845 0.00000 0.00001 0.00001 0.00002 2.67847 R8 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 R9 2.64723 -0.00001 -0.00001 -0.00002 -0.00003 2.64720 R10 2.04811 -0.00000 -0.00000 -0.00001 -0.00001 2.04810 R11 2.57762 -0.00000 -0.00000 0.00001 0.00001 2.57762 R12 2.04235 -0.00000 -0.00000 -0.00000 -0.00001 2.04235 R13 2.04631 -0.00000 -0.00001 -0.00000 -0.00001 2.04631 R14 2.27866 -0.00001 -0.00001 -0.00002 -0.00003 2.27863 R15 2.51004 0.00006 0.00003 0.00008 0.00011 2.51015 R16 1.83894 0.00002 0.00000 0.00001 0.00002 1.83896 R17 2.28736 -0.00001 -0.00001 -0.00001 -0.00002 2.28735 R18 2.28932 -0.00004 -0.00000 -0.00004 -0.00004 2.28928 A1 2.04704 0.00000 -0.00000 0.00000 -0.00000 2.04704 A2 1.85272 -0.00000 -0.00000 0.00002 0.00001 1.85273 A3 1.99744 0.00001 0.00001 0.00005 0.00005 1.99749 A4 1.84261 0.00000 0.00002 0.00006 0.00008 1.84269 A5 1.90406 -0.00001 -0.00003 -0.00005 -0.00008 1.90398 A6 1.79434 -0.00000 0.00001 -0.00007 -0.00006 1.79428 A7 2.08587 -0.00001 -0.00001 -0.00003 -0.00004 2.08583 A8 2.05072 -0.00001 0.00000 -0.00004 -0.00004 2.05068 A9 2.13585 0.00003 -0.00000 0.00009 0.00009 2.13594 A10 2.09596 0.00001 0.00001 0.00002 0.00003 2.09600 A11 2.10289 -0.00001 -0.00001 -0.00003 -0.00004 2.10285 A12 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A13 2.14473 0.00000 -0.00000 0.00000 -0.00000 2.14472 A14 2.06308 -0.00000 0.00000 -0.00002 -0.00001 2.06306 A15 2.07526 0.00000 0.00000 0.00002 0.00002 2.07528 A16 2.07640 -0.00001 -0.00001 -0.00002 -0.00003 2.07637 A17 2.09826 0.00001 0.00001 0.00004 0.00006 2.09831 A18 2.10709 -0.00000 -0.00000 -0.00003 -0.00003 2.10706 A19 2.10800 0.00001 0.00001 0.00002 0.00003 2.10803 A20 2.04706 -0.00000 -0.00001 -0.00002 -0.00003 2.04703 A21 2.12796 -0.00000 -0.00000 -0.00000 -0.00000 2.12796 A22 2.12225 0.00002 0.00006 -0.00001 0.00004 2.12229 A23 1.95962 0.00003 -0.00003 0.00012 0.00008 1.95970 A24 2.20091 -0.00004 -0.00002 -0.00010 -0.00012 2.20078 A25 1.90705 0.00001 -0.00001 0.00002 0.00001 1.90706 A26 2.01511 -0.00000 -0.00001 -0.00004 -0.00006 2.01505 A27 2.04402 0.00000 0.00003 -0.00003 -0.00000 2.04402 A28 2.22384 0.00000 -0.00001 0.00007 0.00006 2.22389 D1 -0.11624 -0.00000 0.00004 0.00002 0.00006 -0.11619 D2 -3.10460 -0.00001 0.00009 -0.00013 -0.00004 -3.10464 D3 1.93697 0.00000 0.00006 0.00010 0.00017 1.93714 D4 -1.05138 -0.00000 0.00011 -0.00005 0.00007 -1.05131 D5 -2.38001 0.00001 0.00007 0.00006 0.00013 -2.37988 D6 0.91482 0.00000 0.00012 -0.00009 0.00003 0.91485 D7 0.14435 0.00000 0.00000 0.00006 0.00007 0.14442 D8 -3.01624 0.00000 0.00002 0.00011 0.00014 -3.01610 D9 -1.91432 0.00000 -0.00001 0.00000 -0.00000 -1.91432 D10 1.20828 0.00000 0.00001 0.00005 0.00006 1.20834 D11 2.45114 0.00001 -0.00002 0.00008 0.00006 2.45120 D12 -0.70945 0.00001 0.00000 0.00012 0.00013 -0.70933 D13 -2.93122 0.00000 -0.00041 -0.00001 -0.00042 -2.93163 D14 0.23101 -0.00000 -0.00047 -0.00004 -0.00051 0.23050 D15 1.01931 0.00000 -0.00039 0.00001 -0.00038 1.01892 D16 -2.10165 -0.00000 -0.00044 -0.00003 -0.00047 -2.10213 D17 -0.93057 0.00000 -0.00041 -0.00001 -0.00041 -0.93098 D18 2.23166 -0.00000 -0.00046 -0.00004 -0.00050 2.23116 D19 0.05396 0.00000 -0.00004 -0.00003 -0.00007 0.05389 D20 -3.07877 -0.00000 -0.00001 -0.00003 -0.00004 -3.07881 D21 3.03454 0.00000 -0.00009 0.00012 0.00003 3.03457 D22 -0.09819 0.00000 -0.00006 0.00011 0.00005 -0.09814 D23 0.37287 -0.00000 0.00008 0.00000 0.00008 0.37295 D24 -2.79778 0.00000 0.00008 0.00006 0.00014 -2.79764 D25 -2.61078 -0.00000 0.00013 -0.00014 -0.00001 -2.61079 D26 0.50175 0.00000 0.00013 -0.00008 0.00005 0.50180 D27 -0.01316 -0.00000 -0.00000 -0.00005 -0.00005 -0.01321 D28 3.11155 0.00000 -0.00002 0.00007 0.00005 3.11160 D29 3.11966 -0.00000 -0.00003 -0.00004 -0.00007 3.11959 D30 -0.03881 0.00000 -0.00005 0.00007 0.00003 -0.03879 D31 0.03953 0.00000 0.00004 0.00013 0.00017 0.03970 D32 3.12403 0.00000 0.00001 0.00007 0.00008 3.12411 D33 -3.08506 -0.00000 0.00006 0.00001 0.00007 -3.08500 D34 -0.00057 -0.00000 0.00003 -0.00004 -0.00002 -0.00059 D35 -0.10661 -0.00000 -0.00004 -0.00013 -0.00017 -0.10679 D36 3.05487 -0.00000 -0.00006 -0.00018 -0.00024 3.05463 D37 3.09238 -0.00000 -0.00001 -0.00008 -0.00009 3.09228 D38 -0.02933 -0.00000 -0.00003 -0.00013 -0.00016 -0.02949 D39 -3.09902 -0.00000 0.00000 -0.00002 -0.00001 -3.09904 D40 0.01194 0.00000 0.00001 0.00004 0.00005 0.01199 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.913044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4728 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1063 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5581 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5005 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4174 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.364 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0808 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2058 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3283 -DE/DX = 0.0001 ! ! R16 R(13,14) 0.9731 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2104 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.287 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.1531 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.4451 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.5738 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.0946 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.8081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5116 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.4975 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3751 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0899 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.4865 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4217 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8838 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.2056 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9037 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9692 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.2213 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7274 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7794 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2879 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9234 -DE/DX = 0.0 ! ! A22 A(2,11,12) 121.5957 -DE/DX = 0.0 ! ! A23 A(2,11,13) 112.2781 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.1026 -DE/DX = 0.0 ! ! A25 A(11,13,14) 109.2659 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.4573 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.114 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.4164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.6603 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -177.8803 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 110.9803 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -60.2397 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -136.3645 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 52.4155 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.2706 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.8178 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -109.6822 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 69.2294 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 140.4398 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -40.6486 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -167.9464 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 13.2357 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 58.402 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.416 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -53.3175 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 127.8646 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 3.0917 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.4004 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 173.8664 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -5.6257 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) 21.3638 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) -160.301 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) -149.5868 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) 28.7484 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.754 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.2786 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 178.7435 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -2.2239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 2.265 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.9935 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.7612 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.0328 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.1086 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 175.0311 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 177.1801 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -1.6802 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) -177.5609 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) 0.684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003053 -0.011424 -0.021827 2 6 0 -0.032771 0.009772 1.458433 3 6 0 1.135342 0.035283 2.150714 4 6 0 2.370124 0.107639 1.458597 5 6 0 2.457806 0.140264 0.060870 6 6 0 1.308180 0.148219 -0.673187 7 1 0 1.317702 0.252559 -1.750968 8 1 0 3.421946 0.212019 -0.422185 9 1 0 3.282328 0.154928 2.041945 10 1 0 1.133745 -0.007474 3.230636 11 6 0 -1.358993 -0.201168 2.127825 12 8 0 -2.273809 -0.744333 1.560309 13 8 0 -1.366494 0.239912 3.380683 14 1 0 -2.230966 0.047126 3.783788 15 1 0 -0.364161 -1.012989 -0.322620 16 7 0 -1.029322 0.944139 -0.701090 17 8 0 -1.183711 0.781186 -1.890514 18 8 0 -1.562450 1.772832 0.003657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480710 0.000000 3 C 2.453173 1.358084 0.000000 4 C 2.799607 2.404888 1.417375 0.000000 5 C 2.466916 2.858879 2.475355 1.400854 0.000000 6 C 1.472783 2.522127 2.831439 2.381989 1.364017 7 H 2.191804 3.490412 3.911979 3.380813 2.143642 8 H 3.455551 3.938616 3.446680 2.157444 1.080767 9 H 3.883370 3.369190 2.153067 1.083812 2.145859 10 H 3.445409 2.121735 1.080769 2.163795 3.438369 11 C 2.548643 1.500482 2.505621 3.801256 4.353945 12 O 2.862978 2.366707 3.546644 4.722533 5.041727 13 O 3.674128 2.350920 2.795331 4.204073 5.065211 14 H 4.410185 3.200115 3.741537 5.155600 5.987770 15 H 1.106349 2.080386 3.076485 3.450341 3.072548 16 N 1.558117 2.555327 3.693857 4.113419 3.658806 17 O 2.348228 3.624250 4.718676 4.929498 4.180828 18 O 2.369797 2.750395 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 2.489006 0.000000 9 H 3.356970 4.272643 2.468743 0.000000 10 H 3.910819 4.991776 4.315917 2.460847 0.000000 11 C 3.883497 4.734511 5.434211 4.655753 2.732664 12 O 4.314604 4.985709 6.106269 5.649009 3.865795 13 O 4.857587 5.791278 6.114879 4.838490 2.516924 14 H 5.692136 6.577900 7.047895 5.782911 3.410314 15 H 2.065920 2.543707 3.980598 4.500231 3.985023 16 N 2.469451 2.662526 4.519688 5.170825 4.587254 17 O 2.844654 2.560466 4.867444 5.983472 5.676157 18 O 3.367196 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 2.259584 0.000000 14 H 1.887910 2.360530 0.973126 0.000000 15 H 2.766482 2.695247 4.035949 4.633724 0.000000 16 N 3.069718 3.084414 4.155778 4.728923 2.101435 17 O 4.140385 3.927302 5.302066 5.816639 2.519726 18 O 2.906916 3.043898 3.713832 4.208844 3.050107 16 17 18 16 N 0.000000 17 O 1.210421 0.000000 18 O 1.211456 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 -0.619659 0.384029 0.430471 2 6 0 0.358750 -0.675510 0.094922 3 6 0 -0.081555 -1.931616 -0.174749 4 6 0 -1.471610 -2.207521 -0.198694 5 6 0 -2.444810 -1.234219 0.061995 6 6 0 -2.048167 0.047742 0.306526 7 1 0 -2.760720 0.852901 0.435271 8 1 0 -3.494276 -1.488334 0.016150 9 1 0 -1.789951 -3.213801 -0.445082 10 1 0 0.621558 -2.730160 -0.364544 11 6 0 1.814303 -0.353814 0.266163 12 8 0 2.183629 0.535440 0.991984 13 8 0 2.595939 -1.170580 -0.431118 14 1 0 3.527544 -0.948517 -0.258564 15 1 0 -0.462007 0.621181 1.499542 16 7 0 -0.355222 1.750879 -0.269189 17 8 0 -0.994758 2.685937 0.157165 18 8 0 0.440301 1.758707 -1.182813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570058 1.0408730 0.6153026 ********************************************************************** 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 -- -19.21865 -19.21758 -19.21493 -19.16447 -14.61125 Alpha occ. eigenvalues -- -10.36220 -10.31245 -10.29535 -10.29442 -10.29272 Alpha occ. eigenvalues -- -10.26060 -10.25483 -1.29632 -1.16081 -1.12783 Alpha occ. eigenvalues -- -1.07494 -0.96115 -0.87126 -0.85716 -0.76562 Alpha occ. eigenvalues -- -0.72010 -0.68638 -0.65833 -0.61456 -0.60533 Alpha occ. eigenvalues -- -0.59106 -0.57753 -0.55881 -0.53807 -0.53170 Alpha occ. eigenvalues -- -0.52820 -0.50362 -0.49270 -0.46048 -0.44372 Alpha occ. eigenvalues -- -0.43257 -0.41530 -0.37769 -0.37116 -0.36440 Alpha occ. eigenvalues -- -0.35984 -0.34812 -0.33458 Alpha virt. eigenvalues -- -0.20343 -0.12308 -0.09946 -0.01831 -0.01324 Alpha virt. eigenvalues -- -0.00213 0.00659 0.01767 0.02837 0.03767 Alpha virt. eigenvalues -- 0.04225 0.04465 0.06176 0.06726 0.06874 Alpha virt. eigenvalues -- 0.07484 0.08149 0.08921 0.10735 0.11045 Alpha virt. eigenvalues -- 0.11894 0.12097 0.12539 0.13003 0.13521 Alpha virt. eigenvalues -- 0.13997 0.14963 0.15454 0.15627 0.16187 Alpha virt. eigenvalues -- 0.16619 0.16927 0.17419 0.17740 0.18717 Alpha virt. eigenvalues -- 0.18902 0.19446 0.20255 0.20886 0.21372 Alpha virt. eigenvalues -- 0.21811 0.22537 0.22966 0.23436 0.23627 Alpha virt. eigenvalues -- 0.24485 0.24892 0.26071 0.26161 0.26455 Alpha virt. eigenvalues -- 0.27402 0.28474 0.28603 0.29506 0.30304 Alpha virt. eigenvalues -- 0.30648 0.31488 0.31718 0.32941 0.33609 Alpha virt. eigenvalues -- 0.34216 0.34872 0.36072 0.37136 0.37917 Alpha virt. eigenvalues -- 0.39986 0.40803 0.40877 0.42167 0.43114 Alpha virt. eigenvalues -- 0.44236 0.46219 0.46954 0.47779 0.48359 Alpha virt. eigenvalues -- 0.49370 0.49701 0.51878 0.52877 0.53453 Alpha virt. eigenvalues -- 0.55377 0.56189 0.56617 0.57343 0.59464 Alpha virt. eigenvalues -- 0.60191 0.61047 0.61631 0.62056 0.62853 Alpha virt. eigenvalues -- 0.63957 0.65863 0.66437 0.66794 0.67709 Alpha virt. eigenvalues -- 0.68282 0.70008 0.70265 0.73350 0.74511 Alpha virt. eigenvalues -- 0.75084 0.76710 0.77881 0.79147 0.80013 Alpha virt. eigenvalues -- 0.82329 0.83470 0.84131 0.84363 0.87943 Alpha virt. eigenvalues -- 0.89788 0.90892 0.93326 0.96026 0.97310 Alpha virt. eigenvalues -- 0.98370 1.00710 1.01918 1.02913 1.04279 Alpha virt. eigenvalues -- 1.04473 1.07351 1.07672 1.08533 1.09388 Alpha virt. eigenvalues -- 1.10671 1.11569 1.12440 1.14408 1.14646 Alpha virt. eigenvalues -- 1.15161 1.16504 1.16696 1.18110 1.19956 Alpha virt. eigenvalues -- 1.21822 1.23221 1.24612 1.25365 1.26023 Alpha virt. eigenvalues -- 1.26798 1.28190 1.29775 1.30453 1.31620 Alpha virt. eigenvalues -- 1.33646 1.37387 1.39787 1.41746 1.42751 Alpha virt. eigenvalues -- 1.45328 1.46436 1.47690 1.49521 1.49718 Alpha virt. eigenvalues -- 1.52050 1.53927 1.55971 1.56191 1.58459 Alpha virt. eigenvalues -- 1.59680 1.60103 1.63656 1.65241 1.67664 Alpha virt. eigenvalues -- 1.70498 1.71311 1.74809 1.78035 1.78853 Alpha virt. eigenvalues -- 1.79710 1.81632 1.84990 1.90009 1.90325 Alpha virt. eigenvalues -- 1.92023 1.92206 1.98407 2.01236 2.03303 Alpha virt. eigenvalues -- 2.07016 2.10575 2.11336 2.16320 2.18662 Alpha virt. eigenvalues -- 2.21996 2.22966 2.28053 2.30240 2.33029 Alpha virt. eigenvalues -- 2.37597 2.40354 2.48244 2.49884 2.51804 Alpha virt. eigenvalues -- 2.56063 2.57320 2.58125 2.59656 2.61581 Alpha virt. eigenvalues -- 2.62545 2.66780 2.67814 2.70757 2.71585 Alpha virt. eigenvalues -- 2.73957 2.77535 2.79205 2.80805 2.84878 Alpha virt. eigenvalues -- 2.86919 2.92239 2.93146 2.96287 2.99869 Alpha virt. eigenvalues -- 3.05288 3.07148 3.11653 3.13029 3.13969 Alpha virt. eigenvalues -- 3.15383 3.19932 3.21900 3.24140 3.25926 Alpha virt. eigenvalues -- 3.27934 3.31981 3.33742 3.35115 3.36294 Alpha virt. eigenvalues -- 3.40603 3.41983 3.43523 3.45057 3.46821 Alpha virt. eigenvalues -- 3.48595 3.51003 3.52252 3.53161 3.55247 Alpha virt. eigenvalues -- 3.57773 3.59362 3.59794 3.62391 3.64677 Alpha virt. eigenvalues -- 3.66397 3.69032 3.72616 3.76354 3.76612 Alpha virt. eigenvalues -- 3.77783 3.79668 3.85152 3.86114 3.88716 Alpha virt. eigenvalues -- 3.91956 3.93391 4.00026 4.03040 4.05998 Alpha virt. eigenvalues -- 4.26784 4.35823 4.45156 4.46609 4.54858 Alpha virt. eigenvalues -- 4.65247 4.72876 4.79681 4.82168 4.91746 Alpha virt. eigenvalues -- 4.94201 4.96552 5.01863 5.02935 5.04011 Alpha virt. eigenvalues -- 5.08549 5.10354 5.23195 5.29571 5.41408 Alpha virt. eigenvalues -- 5.47701 5.82290 5.91644 6.10266 6.29578 Alpha virt. eigenvalues -- 6.70034 6.72037 6.74249 6.76373 6.76901 Alpha virt. eigenvalues -- 6.81567 6.84794 6.89923 6.92500 6.93764 Alpha virt. eigenvalues -- 6.97789 6.99328 7.06155 7.12221 7.13623 Alpha virt. eigenvalues -- 7.19260 7.22292 7.23382 7.27565 7.33298 Alpha virt. eigenvalues -- 23.60354 23.82866 23.86476 23.94471 23.97863 Alpha virt. eigenvalues -- 24.10189 24.19520 35.48870 49.88090 49.89843 Alpha virt. eigenvalues -- 49.96575 49.99569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.808077 -2.787711 0.601957 -0.936774 0.744555 -3.125050 2 C -2.787711 9.893005 -3.142822 0.683719 -1.369394 1.724506 3 C 0.601957 -3.142822 11.412560 -1.001494 1.157709 -2.155951 4 C -0.936774 0.683719 -1.001494 6.055909 0.000871 0.773515 5 C 0.744555 -1.369394 1.157709 0.000871 6.563027 -1.241092 6 C -3.125050 1.724506 -2.155951 0.773515 -1.241092 9.072944 7 H -0.018580 -0.007560 -0.002657 0.013081 -0.025740 0.402268 8 H -0.002079 0.012157 0.000858 -0.044635 0.427198 -0.039317 9 H 0.005473 -0.004687 -0.023536 0.400998 -0.035935 0.005865 10 H -0.003074 -0.076656 0.465920 -0.043197 0.016238 -0.001831 11 C -0.712671 -0.087882 -0.625602 -0.105511 -0.121854 0.357977 12 O -0.014796 -0.030195 0.006173 -0.004891 -0.001685 0.066197 13 O 0.021474 0.145872 -0.087338 0.061020 0.002585 -0.011317 14 H 0.020324 -0.052451 -0.012626 -0.009025 -0.000156 0.002458 15 H 0.521231 -0.103672 0.044030 -0.014890 0.018258 -0.103973 16 N -0.430742 0.213317 -0.063115 0.065626 -0.060544 0.129502 17 O -0.138134 0.055491 -0.031297 0.000721 0.107389 -0.008956 18 O 0.014635 0.012528 -0.041281 -0.000671 -0.010000 -0.033433 7 8 9 10 11 12 1 C -0.018580 -0.002079 0.005473 -0.003074 -0.712671 -0.014796 2 C -0.007560 0.012157 -0.004687 -0.076656 -0.087882 -0.030195 3 C -0.002657 0.000858 -0.023536 0.465920 -0.625602 0.006173 4 C 0.013081 -0.044635 0.400998 -0.043197 -0.105511 -0.004891 5 C -0.025740 0.427198 -0.035935 0.016238 -0.121854 -0.001685 6 C 0.402268 -0.039317 0.005865 -0.001831 0.357977 0.066197 7 H 0.445022 -0.003922 -0.000152 0.000039 -0.000897 0.000071 8 H -0.003922 0.482694 -0.003893 -0.000144 0.001390 -0.000004 9 H -0.000152 -0.003893 0.466756 -0.003605 0.001454 0.000013 10 H 0.000039 -0.000144 -0.003605 0.471289 -0.009433 0.000325 11 C -0.000897 0.001390 0.001454 -0.009433 6.100140 0.352084 12 O 0.000071 -0.000004 0.000013 0.000325 0.352084 8.140194 13 O 0.000023 -0.000005 0.000041 0.006094 0.155455 -0.074190 14 H -0.000000 0.000000 0.000000 -0.000630 0.043251 0.019093 15 H -0.000994 -0.000140 0.000010 -0.000174 -0.021457 -0.000898 16 N -0.009488 -0.000185 -0.000008 0.000227 0.070417 -0.001648 17 O 0.008169 0.000089 -0.000013 0.000023 0.001205 0.000842 18 O 0.000021 0.000048 -0.000017 0.000103 0.095173 -0.002675 13 14 15 16 17 18 1 C 0.021474 0.020324 0.521231 -0.430742 -0.138134 0.014635 2 C 0.145872 -0.052451 -0.103672 0.213317 0.055491 0.012528 3 C -0.087338 -0.012626 0.044030 -0.063115 -0.031297 -0.041281 4 C 0.061020 -0.009025 -0.014890 0.065626 0.000721 -0.000671 5 C 0.002585 -0.000156 0.018258 -0.060544 0.107389 -0.010000 6 C -0.011317 0.002458 -0.103973 0.129502 -0.008956 -0.033433 7 H 0.000023 -0.000000 -0.000994 -0.009488 0.008169 0.000021 8 H -0.000005 0.000000 -0.000140 -0.000185 0.000089 0.000048 9 H 0.000041 0.000000 0.000010 -0.000008 -0.000013 -0.000017 10 H 0.006094 -0.000630 -0.000174 0.000227 0.000023 0.000103 11 C 0.155455 0.043251 -0.021457 0.070417 0.001205 0.095173 12 O -0.074190 0.019093 -0.000898 -0.001648 0.000842 -0.002675 13 O 7.896366 0.262608 0.000116 -0.002699 0.000073 -0.000988 14 H 0.262608 0.378282 -0.000007 -0.001220 0.000041 -0.000144 15 H 0.000116 -0.000007 0.389636 -0.005607 -0.014928 0.002276 16 N -0.002699 -0.001220 -0.005607 5.913625 0.434872 0.414920 17 O 0.000073 0.000041 -0.014928 0.434872 7.779877 -0.045574 18 O -0.000988 -0.000144 0.002276 0.414920 -0.045574 7.810511 Mulliken charges: 1 1 C -0.568115 2 C 0.922434 3 C -0.501486 4 C 0.105629 5 C -0.171430 6 C 0.185687 7 H 0.201299 8 H 0.169890 9 H 0.191236 10 H 0.178486 11 C 0.506759 12 O -0.454010 13 O -0.375191 14 H 0.350201 15 H 0.291184 16 N 0.332749 17 O -0.149889 18 O -0.215433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.276931 2 C 0.922434 3 C -0.323000 4 C 0.296865 5 C -0.001540 6 C 0.386986 11 C 0.506759 12 O -0.454010 13 O -0.024990 16 N 0.332749 17 O -0.149889 18 O -0.215433 Electronic spatial extent (au): = 1783.1217 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7961 Y= -9.2231 Z= 0.8939 Tot= 10.9298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4612 YY= -55.0288 ZZ= -66.6269 XY= 3.1149 XZ= -2.6912 YZ= 2.4768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2445 YY= -2.3232 ZZ= -13.9213 XY= 3.1149 XZ= -2.6912 YZ= 2.4768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2914 YYY= -59.7791 ZZZ= 2.0938 XYY= -14.9747 XXY= -34.3263 XXZ= -8.4636 XZZ= -2.8200 YZZ= 2.0683 YYZ= -3.9081 XYZ= -5.2306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.7536 YYYY= -865.3215 ZZZZ= -169.9606 XXXY= -29.7550 XXXZ= -36.2820 YYYX= 62.3446 YYYZ= 25.4993 ZZZX= -4.7312 ZZZY= 3.0120 XXYY= -283.6897 XXZZ= -221.4390 YYZZ= -191.1606 XXYZ= -2.0487 YYXZ= 11.6659 ZZXY= -9.8910 N-N= 6.983904503438D+02 E-N=-2.846324435875D+03 KE= 6.235576058795D+02 B after Tr= 0.034917 0.010331 0.032297 Rot= 0.999914 -0.005722 -0.000146 -0.011791 Ang= -1.50 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=1.48070989 B2=1.35808398 B3=1.4173745 B4=1.40085437 B5=1.4727827 B6=1.08286113 B7=1.08076657 B8=1.08381172 B9=1.08076906 B10=1.50048153 B11=1.20581501 B12=1.32825513 B13=0.97312551 B14=1.10634874 B15=1.55811671 B16=1.21042064 B17=1.2114563 A1=119.511589 A2=120.0899171 A3=122.88376791 A4=117.28698122 A5=117.28792775 A6=120.72735955 A7=118.90372998 A8=119.42168476 A9=117.4974849 A10=121.59569415 A11=112.27810236 A12=109.26594739 A13=106.15306404 A14=114.44505635 A15=115.4572601 A16=117.11398607 D1=3.09169581 D2=-0.75402261 D3=-6.66031387 D4=-172.81782191 D5=177.18009115 D6=-176.76117145 D7=178.74349271 D8=-177.88028981 D9=21.36384294 D10=-160.30095579 D11=-177.56090349 D12=110.98026645 D13=-136.3645409 D14=-167.94637303 D15=13.23568894 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 3 (H2O)\\1,1\C,- 0.003053007,-0.0114237062,-0.0218272399\C,-0.0327713674,0.0097718358,1 .4584326521\C,1.135341615,0.0352826183,2.1507139161\C,2.3701243866,0.1 076393615,1.4585965203\C,2.4578061761,0.1402641413,0.0608696142\C,1.30 81804959,0.1482189082,-0.6731872172\H,1.3177015097,0.252559168,-1.7509 676594\H,3.4219459679,0.2120190919,-0.4221853191\H,3.2823281264,0.1549 283321,2.0419454117\H,1.1337447464,-0.0074738935,3.2306357197\C,-1.358 9928903,-0.2011679509,2.127824686\O,-2.2738089247,-0.7443326072,1.5603 093915\O,-1.3664938162,0.2399123337,3.3806828637\H,-2.2309664264,0.047 1264866,3.7837882805\H,-0.3641606248,-1.012988631,-0.3226203954\N,-1.0 293224462,0.944139267,-0.7010901634\O,-1.1837108503,0.7811864497,-1.89 05138629\O,-1.5624501595,1.7728323603,0.0036572844\\Version=ES64L-G16R evC.01\State=1-A\HF=-625.8720419\RMSD=4.974e-09\RMSF=2.485e-05\Dipole= 4.0461209,-0.9479363,1.1051459\Quadrupole=8.3748157,-10.9676276,2.5928 118,-0.5012735,-6.4612676,0.4111655\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 2 hours 43 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 10 minutes 21.2 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:53:19 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-1704971/262263/Gau-5970.chk" ----------------------------------------------------------- C7H6O4N(+1) ortho arenium nitration of benzoic acid 3 (H2O) ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.003053007,-0.0114237062,-0.0218272399 C,0,-0.0327713674,0.0097718358,1.4584326521 C,0,1.135341615,0.0352826183,2.1507139161 C,0,2.3701243866,0.1076393615,1.4585965203 C,0,2.4578061761,0.1402641413,0.0608696142 C,0,1.3081804959,0.1482189082,-0.6731872172 H,0,1.3177015097,0.252559168,-1.7509676594 H,0,3.4219459679,0.2120190919,-0.4221853191 H,0,3.2823281264,0.1549283321,2.0419454117 H,0,1.1337447464,-0.0074738935,3.2306357197 C,0,-1.3589928903,-0.2011679509,2.127824686 O,0,-2.2738089247,-0.7443326072,1.5603093915 O,0,-1.3664938162,0.2399123337,3.3806828637 H,0,-2.2309664264,0.0471264866,3.7837882805 H,0,-0.3641606248,-1.012988631,-0.3226203954 N,0,-1.0293224462,0.944139267,-0.7010901634 O,0,-1.1837108503,0.7811864497,-1.8905138629 O,0,-1.5624501595,1.7728323603,0.0036572844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4728 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1063 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5581 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3581 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5005 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4174 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.364 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0808 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.2058 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3283 calculate D2E/DX2 analytically ! ! R16 R(13,14) 0.9731 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2104 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.287 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.1531 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 114.4451 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 105.5738 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 109.0946 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 102.8081 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5116 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.4975 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.3751 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.0899 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.4865 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4217 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.8838 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.2056 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.9037 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.9692 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.2213 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.7274 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7794 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.2879 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.9234 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 121.5957 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 112.2781 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 126.1026 calculate D2E/DX2 analytically ! ! A25 A(11,13,14) 109.2659 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 115.4573 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 117.114 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 127.4164 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.6603 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -177.8803 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 110.9803 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,11) -60.2397 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -136.3645 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) 52.4155 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 8.2706 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -172.8178 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -109.6822 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 69.2294 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 140.4398 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -40.6486 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) -167.9464 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) 13.2357 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 58.402 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -120.416 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -53.3175 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 127.8646 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 3.0917 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -176.4004 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 173.8664 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -5.6257 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,12) 21.3638 calculate D2E/DX2 analytically ! ! D24 D(1,2,11,13) -160.301 calculate D2E/DX2 analytically ! ! D25 D(3,2,11,12) -149.5868 calculate D2E/DX2 analytically ! ! D26 D(3,2,11,13) 28.7484 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.754 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) 178.2786 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) 178.7435 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,9) -2.2239 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 2.265 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) 178.9935 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -176.7612 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) -0.0328 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -6.1086 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 175.0311 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 177.1801 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -1.6802 calculate D2E/DX2 analytically ! ! D39 D(2,11,13,14) -177.5609 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,14) 0.684 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 -0.003053 -0.011424 -0.021827 2 6 0 -0.032771 0.009772 1.458433 3 6 0 1.135342 0.035283 2.150714 4 6 0 2.370124 0.107639 1.458597 5 6 0 2.457806 0.140264 0.060870 6 6 0 1.308180 0.148219 -0.673187 7 1 0 1.317702 0.252559 -1.750968 8 1 0 3.421946 0.212019 -0.422185 9 1 0 3.282328 0.154928 2.041945 10 1 0 1.133745 -0.007474 3.230636 11 6 0 -1.358993 -0.201168 2.127825 12 8 0 -2.273809 -0.744333 1.560309 13 8 0 -1.366494 0.239912 3.380683 14 1 0 -2.230966 0.047126 3.783788 15 1 0 -0.364161 -1.012989 -0.322620 16 7 0 -1.029322 0.944139 -0.701090 17 8 0 -1.183711 0.781186 -1.890514 18 8 0 -1.562450 1.772832 0.003657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480710 0.000000 3 C 2.453173 1.358084 0.000000 4 C 2.799607 2.404888 1.417375 0.000000 5 C 2.466916 2.858879 2.475355 1.400854 0.000000 6 C 1.472783 2.522127 2.831439 2.381989 1.364017 7 H 2.191804 3.490412 3.911979 3.380813 2.143642 8 H 3.455551 3.938616 3.446680 2.157444 1.080767 9 H 3.883370 3.369190 2.153067 1.083812 2.145859 10 H 3.445409 2.121735 1.080769 2.163795 3.438369 11 C 2.548643 1.500482 2.505621 3.801256 4.353945 12 O 2.862978 2.366707 3.546644 4.722533 5.041727 13 O 3.674128 2.350920 2.795331 4.204073 5.065211 14 H 4.410185 3.200115 3.741537 5.155600 5.987770 15 H 1.106349 2.080386 3.076485 3.450341 3.072548 16 N 1.558117 2.555327 3.693857 4.113419 3.658806 17 O 2.348228 3.624250 4.718676 4.929498 4.180828 18 O 2.369797 2.750395 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 2.489006 0.000000 9 H 3.356970 4.272643 2.468743 0.000000 10 H 3.910819 4.991776 4.315917 2.460847 0.000000 11 C 3.883497 4.734511 5.434211 4.655753 2.732664 12 O 4.314604 4.985709 6.106269 5.649009 3.865795 13 O 4.857587 5.791278 6.114879 4.838490 2.516924 14 H 5.692136 6.577900 7.047895 5.782911 3.410314 15 H 2.065920 2.543707 3.980598 4.500231 3.985023 16 N 2.469451 2.662526 4.519688 5.170825 4.587254 17 O 2.844654 2.560466 4.867444 5.983472 5.676157 18 O 3.367196 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 2.259584 0.000000 14 H 1.887910 2.360530 0.973126 0.000000 15 H 2.766482 2.695247 4.035949 4.633724 0.000000 16 N 3.069718 3.084414 4.155778 4.728923 2.101435 17 O 4.140385 3.927302 5.302066 5.816639 2.519726 18 O 2.906916 3.043898 3.713832 4.208844 3.050107 16 17 18 16 N 0.000000 17 O 1.210421 0.000000 18 O 1.211456 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 -0.619659 0.384029 0.430471 2 6 0 0.358750 -0.675510 0.094922 3 6 0 -0.081555 -1.931616 -0.174749 4 6 0 -1.471610 -2.207521 -0.198694 5 6 0 -2.444810 -1.234219 0.061995 6 6 0 -2.048167 0.047742 0.306526 7 1 0 -2.760720 0.852901 0.435271 8 1 0 -3.494276 -1.488334 0.016150 9 1 0 -1.789951 -3.213801 -0.445082 10 1 0 0.621558 -2.730160 -0.364544 11 6 0 1.814303 -0.353814 0.266163 12 8 0 2.183629 0.535440 0.991984 13 8 0 2.595939 -1.170580 -0.431118 14 1 0 3.527544 -0.948517 -0.258564 15 1 0 -0.462007 0.621181 1.499542 16 7 0 -0.355222 1.750879 -0.269189 17 8 0 -0.994758 2.685937 0.157165 18 8 0 0.440301 1.758707 -1.182813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1570058 1.0408730 0.6153026 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 698.3904503438 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 -0.619659 0.384029 0.430471 2 C 2 1.9255 1.100 0.358750 -0.675510 0.094922 3 C 3 1.9255 1.100 -0.081555 -1.931616 -0.174749 4 C 4 1.9255 1.100 -1.471610 -2.207521 -0.198694 5 C 5 1.9255 1.100 -2.444810 -1.234219 0.061995 6 C 6 1.9255 1.100 -2.048167 0.047742 0.306526 7 H 7 1.4430 1.100 -2.760720 0.852901 0.435271 8 H 8 1.4430 1.100 -3.494276 -1.488334 0.016150 9 H 9 1.4430 1.100 -1.789951 -3.213801 -0.445082 10 H 10 1.4430 1.100 0.621558 -2.730160 -0.364544 11 C 11 1.9255 1.100 1.814303 -0.353814 0.266163 12 O 12 1.7500 1.100 2.183629 0.535440 0.991984 13 O 13 1.7500 1.100 2.595939 -1.170580 -0.431118 14 H 14 1.4430 1.100 3.527544 -0.948517 -0.258564 15 H 15 1.4430 1.100 -0.462007 0.621181 1.499542 16 N 16 1.8300 1.100 -0.355222 1.750879 -0.269189 17 O 17 1.7500 1.100 -0.994758 2.685937 0.157165 18 O 18 1.7500 1.100 0.440301 1.758707 -1.182813 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.37D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262263/Gau-5970.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= 7593843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1188 55. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1348 1169. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -625.872041905 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 0.21148772D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2139776441. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.39D-14 1.75D-09 XBig12= 1.77D+02 6.80D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.39D-14 1.75D-09 XBig12= 6.74D+01 2.39D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 8.53D-01 1.38D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 3.98D-03 8.09D-03. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 1.19D-05 3.30D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 2.95D-08 1.55D-05. 23 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 4.37D-11 6.57D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 5.01D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 350 with 57 vectors. Isotropic polarizability for W= 0.000000 138.05 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 -- -19.21865 -19.21758 -19.21493 -19.16447 -14.61125 Alpha occ. eigenvalues -- -10.36220 -10.31245 -10.29535 -10.29442 -10.29272 Alpha occ. eigenvalues -- -10.26060 -10.25483 -1.29632 -1.16081 -1.12783 Alpha occ. eigenvalues -- -1.07493 -0.96115 -0.87126 -0.85716 -0.76562 Alpha occ. eigenvalues -- -0.72010 -0.68638 -0.65833 -0.61456 -0.60533 Alpha occ. eigenvalues -- -0.59106 -0.57753 -0.55881 -0.53807 -0.53170 Alpha occ. eigenvalues -- -0.52820 -0.50362 -0.49270 -0.46048 -0.44372 Alpha occ. eigenvalues -- -0.43257 -0.41530 -0.37769 -0.37116 -0.36440 Alpha occ. eigenvalues -- -0.35984 -0.34812 -0.33458 Alpha virt. eigenvalues -- -0.20343 -0.12308 -0.09946 -0.01831 -0.01324 Alpha virt. eigenvalues -- -0.00213 0.00659 0.01767 0.02837 0.03767 Alpha virt. eigenvalues -- 0.04225 0.04465 0.06176 0.06726 0.06874 Alpha virt. eigenvalues -- 0.07484 0.08149 0.08921 0.10735 0.11045 Alpha virt. eigenvalues -- 0.11894 0.12097 0.12539 0.13003 0.13521 Alpha virt. eigenvalues -- 0.13997 0.14963 0.15454 0.15627 0.16187 Alpha virt. eigenvalues -- 0.16619 0.16927 0.17419 0.17740 0.18717 Alpha virt. eigenvalues -- 0.18902 0.19446 0.20255 0.20886 0.21372 Alpha virt. eigenvalues -- 0.21811 0.22537 0.22966 0.23436 0.23627 Alpha virt. eigenvalues -- 0.24485 0.24892 0.26071 0.26161 0.26455 Alpha virt. eigenvalues -- 0.27402 0.28474 0.28603 0.29506 0.30304 Alpha virt. eigenvalues -- 0.30648 0.31488 0.31718 0.32941 0.33609 Alpha virt. eigenvalues -- 0.34216 0.34872 0.36072 0.37136 0.37917 Alpha virt. eigenvalues -- 0.39986 0.40803 0.40877 0.42167 0.43114 Alpha virt. eigenvalues -- 0.44236 0.46219 0.46954 0.47779 0.48359 Alpha virt. eigenvalues -- 0.49370 0.49701 0.51878 0.52877 0.53453 Alpha virt. eigenvalues -- 0.55377 0.56189 0.56617 0.57343 0.59464 Alpha virt. eigenvalues -- 0.60191 0.61047 0.61631 0.62056 0.62853 Alpha virt. eigenvalues -- 0.63957 0.65863 0.66437 0.66794 0.67709 Alpha virt. eigenvalues -- 0.68282 0.70008 0.70265 0.73350 0.74511 Alpha virt. eigenvalues -- 0.75084 0.76710 0.77881 0.79147 0.80013 Alpha virt. eigenvalues -- 0.82329 0.83470 0.84131 0.84363 0.87943 Alpha virt. eigenvalues -- 0.89788 0.90892 0.93326 0.96026 0.97310 Alpha virt. eigenvalues -- 0.98370 1.00710 1.01918 1.02913 1.04279 Alpha virt. eigenvalues -- 1.04473 1.07351 1.07672 1.08533 1.09388 Alpha virt. eigenvalues -- 1.10671 1.11569 1.12440 1.14408 1.14646 Alpha virt. eigenvalues -- 1.15161 1.16504 1.16696 1.18110 1.19956 Alpha virt. eigenvalues -- 1.21822 1.23221 1.24612 1.25365 1.26023 Alpha virt. eigenvalues -- 1.26798 1.28190 1.29775 1.30453 1.31620 Alpha virt. eigenvalues -- 1.33646 1.37387 1.39787 1.41746 1.42751 Alpha virt. eigenvalues -- 1.45328 1.46436 1.47690 1.49521 1.49718 Alpha virt. eigenvalues -- 1.52050 1.53927 1.55971 1.56191 1.58459 Alpha virt. eigenvalues -- 1.59680 1.60103 1.63656 1.65241 1.67664 Alpha virt. eigenvalues -- 1.70498 1.71311 1.74809 1.78035 1.78853 Alpha virt. eigenvalues -- 1.79710 1.81632 1.84990 1.90009 1.90325 Alpha virt. eigenvalues -- 1.92023 1.92206 1.98407 2.01236 2.03303 Alpha virt. eigenvalues -- 2.07016 2.10575 2.11336 2.16320 2.18662 Alpha virt. eigenvalues -- 2.21996 2.22966 2.28053 2.30240 2.33029 Alpha virt. eigenvalues -- 2.37597 2.40354 2.48244 2.49884 2.51804 Alpha virt. eigenvalues -- 2.56063 2.57320 2.58125 2.59656 2.61581 Alpha virt. eigenvalues -- 2.62545 2.66780 2.67814 2.70757 2.71585 Alpha virt. eigenvalues -- 2.73957 2.77535 2.79205 2.80805 2.84878 Alpha virt. eigenvalues -- 2.86919 2.92239 2.93146 2.96287 2.99869 Alpha virt. eigenvalues -- 3.05288 3.07148 3.11653 3.13029 3.13969 Alpha virt. eigenvalues -- 3.15383 3.19932 3.21900 3.24140 3.25926 Alpha virt. eigenvalues -- 3.27934 3.31981 3.33742 3.35115 3.36294 Alpha virt. eigenvalues -- 3.40603 3.41983 3.43523 3.45057 3.46821 Alpha virt. eigenvalues -- 3.48595 3.51003 3.52252 3.53161 3.55247 Alpha virt. eigenvalues -- 3.57773 3.59362 3.59794 3.62391 3.64677 Alpha virt. eigenvalues -- 3.66397 3.69032 3.72616 3.76354 3.76612 Alpha virt. eigenvalues -- 3.77783 3.79668 3.85152 3.86114 3.88716 Alpha virt. eigenvalues -- 3.91956 3.93391 4.00026 4.03040 4.05998 Alpha virt. eigenvalues -- 4.26784 4.35823 4.45156 4.46609 4.54858 Alpha virt. eigenvalues -- 4.65247 4.72876 4.79681 4.82168 4.91746 Alpha virt. eigenvalues -- 4.94201 4.96552 5.01863 5.02935 5.04011 Alpha virt. eigenvalues -- 5.08549 5.10354 5.23195 5.29571 5.41408 Alpha virt. eigenvalues -- 5.47701 5.82290 5.91644 6.10266 6.29578 Alpha virt. eigenvalues -- 6.70034 6.72037 6.74249 6.76373 6.76901 Alpha virt. eigenvalues -- 6.81567 6.84794 6.89923 6.92500 6.93764 Alpha virt. eigenvalues -- 6.97789 6.99328 7.06155 7.12221 7.13623 Alpha virt. eigenvalues -- 7.19260 7.22292 7.23382 7.27565 7.33298 Alpha virt. eigenvalues -- 23.60354 23.82866 23.86476 23.94471 23.97863 Alpha virt. eigenvalues -- 24.10189 24.19520 35.48870 49.88090 49.89843 Alpha virt. eigenvalues -- 49.96575 49.99569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.808077 -2.787711 0.601956 -0.936774 0.744555 -3.125050 2 C -2.787711 9.893005 -3.142822 0.683719 -1.369394 1.724506 3 C 0.601956 -3.142822 11.412561 -1.001494 1.157709 -2.155951 4 C -0.936774 0.683719 -1.001494 6.055909 0.000871 0.773515 5 C 0.744555 -1.369394 1.157709 0.000871 6.563027 -1.241092 6 C -3.125050 1.724506 -2.155951 0.773515 -1.241092 9.072944 7 H -0.018580 -0.007560 -0.002657 0.013081 -0.025740 0.402268 8 H -0.002079 0.012157 0.000858 -0.044635 0.427198 -0.039317 9 H 0.005473 -0.004687 -0.023536 0.400998 -0.035935 0.005865 10 H -0.003074 -0.076656 0.465920 -0.043197 0.016238 -0.001831 11 C -0.712671 -0.087882 -0.625602 -0.105511 -0.121854 0.357977 12 O -0.014797 -0.030195 0.006173 -0.004891 -0.001685 0.066197 13 O 0.021474 0.145872 -0.087338 0.061020 0.002585 -0.011317 14 H 0.020324 -0.052451 -0.012626 -0.009025 -0.000156 0.002458 15 H 0.521231 -0.103672 0.044030 -0.014890 0.018258 -0.103973 16 N -0.430742 0.213317 -0.063115 0.065626 -0.060544 0.129502 17 O -0.138134 0.055491 -0.031297 0.000721 0.107389 -0.008956 18 O 0.014635 0.012528 -0.041281 -0.000671 -0.010000 -0.033433 7 8 9 10 11 12 1 C -0.018580 -0.002079 0.005473 -0.003074 -0.712671 -0.014797 2 C -0.007560 0.012157 -0.004687 -0.076656 -0.087882 -0.030195 3 C -0.002657 0.000858 -0.023536 0.465920 -0.625602 0.006173 4 C 0.013081 -0.044635 0.400998 -0.043197 -0.105511 -0.004891 5 C -0.025740 0.427198 -0.035935 0.016238 -0.121854 -0.001685 6 C 0.402268 -0.039317 0.005865 -0.001831 0.357977 0.066197 7 H 0.445022 -0.003922 -0.000152 0.000039 -0.000897 0.000071 8 H -0.003922 0.482694 -0.003893 -0.000144 0.001390 -0.000004 9 H -0.000152 -0.003893 0.466756 -0.003605 0.001454 0.000013 10 H 0.000039 -0.000144 -0.003605 0.471289 -0.009433 0.000325 11 C -0.000897 0.001390 0.001454 -0.009433 6.100140 0.352085 12 O 0.000071 -0.000004 0.000013 0.000325 0.352085 8.140193 13 O 0.000023 -0.000005 0.000041 0.006094 0.155455 -0.074190 14 H -0.000000 0.000000 0.000000 -0.000630 0.043251 0.019093 15 H -0.000994 -0.000140 0.000010 -0.000174 -0.021457 -0.000898 16 N -0.009488 -0.000185 -0.000008 0.000227 0.070417 -0.001648 17 O 0.008169 0.000089 -0.000013 0.000023 0.001205 0.000842 18 O 0.000021 0.000048 -0.000017 0.000103 0.095173 -0.002675 13 14 15 16 17 18 1 C 0.021474 0.020324 0.521231 -0.430742 -0.138134 0.014635 2 C 0.145872 -0.052451 -0.103672 0.213317 0.055491 0.012528 3 C -0.087338 -0.012626 0.044030 -0.063115 -0.031297 -0.041281 4 C 0.061020 -0.009025 -0.014890 0.065626 0.000721 -0.000671 5 C 0.002585 -0.000156 0.018258 -0.060544 0.107389 -0.010000 6 C -0.011317 0.002458 -0.103973 0.129502 -0.008956 -0.033433 7 H 0.000023 -0.000000 -0.000994 -0.009488 0.008169 0.000021 8 H -0.000005 0.000000 -0.000140 -0.000185 0.000089 0.000048 9 H 0.000041 0.000000 0.000010 -0.000008 -0.000013 -0.000017 10 H 0.006094 -0.000630 -0.000174 0.000227 0.000023 0.000103 11 C 0.155455 0.043251 -0.021457 0.070417 0.001205 0.095173 12 O -0.074190 0.019093 -0.000898 -0.001648 0.000842 -0.002675 13 O 7.896367 0.262608 0.000116 -0.002699 0.000073 -0.000988 14 H 0.262608 0.378282 -0.000007 -0.001220 0.000041 -0.000144 15 H 0.000116 -0.000007 0.389636 -0.005607 -0.014928 0.002276 16 N -0.002699 -0.001220 -0.005607 5.913625 0.434872 0.414920 17 O 0.000073 0.000041 -0.014928 0.434872 7.779877 -0.045574 18 O -0.000988 -0.000144 0.002276 0.414920 -0.045574 7.810511 Mulliken charges: 1 1 C -0.568115 2 C 0.922434 3 C -0.501487 4 C 0.105628 5 C -0.171430 6 C 0.185688 7 H 0.201299 8 H 0.169890 9 H 0.191236 10 H 0.178487 11 C 0.506758 12 O -0.454009 13 O -0.375192 14 H 0.350201 15 H 0.291184 16 N 0.332749 17 O -0.149889 18 O -0.215433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.276931 2 C 0.922434 3 C -0.323000 4 C 0.296864 5 C -0.001540 6 C 0.386987 11 C 0.506758 12 O -0.454009 13 O -0.024990 16 N 0.332749 17 O -0.149889 18 O -0.215433 APT charges: 1 1 C -0.283766 2 C 0.113266 3 C -0.412973 4 C 0.740522 5 C -0.399071 6 C 0.228541 7 H 0.146408 8 H 0.129486 9 H 0.127218 10 H 0.138617 11 C 1.615915 12 O -0.962142 13 O -0.927089 14 H 0.412453 15 H 0.249827 16 N 1.765723 17 O -0.863868 18 O -0.819067 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033939 2 C 0.113266 3 C -0.274356 4 C 0.867740 5 C -0.269585 6 C 0.374949 11 C 1.615915 12 O -0.962142 13 O -0.514636 16 N 1.765723 17 O -0.863868 18 O -0.819067 Electronic spatial extent (au): = 1783.1217 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7961 Y= -9.2231 Z= 0.8939 Tot= 10.9298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4611 YY= -55.0289 ZZ= -66.6269 XY= 3.1149 XZ= -2.6912 YZ= 2.4768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2445 YY= -2.3232 ZZ= -13.9213 XY= 3.1149 XZ= -2.6912 YZ= 2.4768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2914 YYY= -59.7791 ZZZ= 2.0938 XYY= -14.9746 XXY= -34.3263 XXZ= -8.4635 XZZ= -2.8200 YZZ= 2.0683 YYZ= -3.9081 XYZ= -5.2306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.7536 YYYY= -865.3215 ZZZZ= -169.9606 XXXY= -29.7549 XXXZ= -36.2820 YYYX= 62.3445 YYYZ= 25.4993 ZZZX= -4.7312 ZZZY= 3.0120 XXYY= -283.6898 XXZZ= -221.4390 YYZZ= -191.1606 XXYZ= -2.0487 YYXZ= 11.6659 ZZXY= -9.8910 N-N= 6.983904503438D+02 E-N=-2.846324431514D+03 KE= 6.235576043612D+02 Exact polarizability: 161.645 8.048 165.014 -7.615 16.059 87.505 Approx polarizability: 196.206 5.278 208.852 -16.274 31.716 117.975 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 --- -12.0437 0.0005 0.0006 0.0010 12.7435 21.9281 Low frequencies --- 33.2633 76.4874 88.2354 Diagonal vibrational polarizability: 40.9137005 100.4160247 29.8828050 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 -- 32.5013 76.3889 87.8276 Red. masses -- 12.4023 10.3447 5.1238 Frc consts -- 0.0077 0.0356 0.0233 IR Inten -- 2.2132 0.4236 4.5693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.05 -0.02 -0.01 0.06 0.01 0.13 2 6 0.01 -0.01 0.01 -0.03 -0.02 0.06 0.02 0.02 -0.00 3 6 0.02 0.00 -0.07 -0.00 -0.04 0.12 0.00 0.08 -0.22 4 6 0.01 0.01 -0.14 0.00 -0.04 0.07 -0.01 0.10 -0.20 5 6 0.01 0.00 -0.12 -0.02 -0.01 -0.08 0.02 0.05 0.11 6 6 0.01 -0.02 -0.02 -0.04 -0.00 -0.11 0.04 0.01 0.27 7 1 0.00 -0.03 0.04 -0.05 0.00 -0.18 0.05 -0.01 0.44 8 1 0.01 0.00 -0.17 -0.02 -0.02 -0.15 0.01 0.05 0.18 9 1 0.02 0.03 -0.20 0.01 -0.06 0.14 -0.04 0.16 -0.41 10 1 0.02 0.01 -0.08 0.01 -0.05 0.19 -0.02 0.10 -0.39 11 6 0.00 0.03 0.01 -0.05 0.07 0.05 0.02 -0.01 0.07 12 8 -0.04 0.29 -0.29 -0.11 -0.08 0.27 -0.00 -0.07 0.16 13 8 0.05 -0.23 0.36 -0.02 0.35 -0.24 0.05 0.03 0.05 14 1 0.04 -0.16 0.34 -0.03 0.40 -0.25 0.04 0.01 0.11 15 1 -0.03 -0.05 0.04 -0.13 -0.03 0.01 0.21 0.12 0.07 16 7 -0.01 -0.02 0.05 0.07 -0.07 -0.02 -0.04 -0.04 -0.06 17 8 0.28 0.05 0.34 0.38 0.07 0.14 -0.03 -0.01 -0.14 18 8 -0.34 -0.08 -0.23 -0.15 -0.24 -0.22 -0.11 -0.14 -0.13 4 5 6 A A A Frequencies -- 139.0735 150.5924 231.8483 Red. masses -- 7.8465 6.7977 5.1883 Frc consts -- 0.0894 0.0908 0.1643 IR Inten -- 2.0667 0.6248 6.9670 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.22 -0.00 0.05 0.12 0.15 -0.07 0.01 2 6 0.04 0.03 -0.20 0.04 0.06 0.20 0.06 -0.15 0.02 3 6 0.03 0.00 -0.06 0.07 0.04 0.22 -0.09 -0.13 0.14 4 6 0.03 -0.05 0.16 0.07 0.05 -0.06 -0.14 0.07 0.00 5 6 0.04 -0.04 0.15 0.03 0.06 -0.25 -0.04 0.20 -0.11 6 6 0.04 0.01 -0.10 0.01 0.02 -0.06 0.12 0.11 0.03 7 1 0.04 0.02 -0.17 -0.01 0.01 -0.08 0.23 0.20 0.08 8 1 0.04 -0.07 0.32 0.04 0.08 -0.49 -0.07 0.34 -0.23 9 1 0.03 -0.10 0.38 0.12 0.06 -0.16 -0.25 0.11 -0.02 10 1 0.03 -0.01 0.00 0.09 0.04 0.32 -0.19 -0.25 0.24 11 6 0.04 -0.10 0.02 0.09 -0.04 0.07 0.05 -0.06 -0.01 12 8 -0.01 -0.24 0.22 0.32 -0.12 0.04 -0.11 0.02 -0.03 13 8 0.09 -0.10 0.07 -0.11 -0.11 -0.10 0.20 0.09 -0.01 14 1 0.08 -0.23 0.29 -0.06 -0.24 -0.23 0.16 0.28 -0.01 15 1 0.08 -0.02 -0.20 -0.09 0.13 0.11 0.24 -0.04 -0.01 16 7 -0.07 0.13 -0.09 -0.11 0.03 0.01 0.01 -0.05 -0.01 17 8 -0.04 0.05 0.13 -0.14 0.02 -0.02 -0.13 -0.18 0.04 18 8 -0.19 0.28 -0.19 -0.21 -0.01 -0.07 -0.06 0.08 -0.06 7 8 9 A A A Frequencies -- 303.0185 353.5290 364.4566 Red. masses -- 4.8596 5.1274 6.1248 Frc consts -- 0.2629 0.3776 0.4793 IR Inten -- 5.0171 12.2688 26.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.01 0.04 0.12 -0.13 -0.02 -0.10 2 6 -0.04 -0.08 0.10 -0.01 0.04 -0.16 0.01 0.00 -0.03 3 6 0.02 -0.13 0.18 0.05 -0.02 0.05 -0.11 -0.02 0.15 4 6 0.03 -0.08 -0.18 0.08 -0.06 0.12 -0.14 0.00 -0.11 5 6 0.07 -0.09 -0.00 0.07 0.04 -0.23 -0.20 -0.11 0.05 6 6 0.04 -0.10 0.19 0.03 -0.01 0.13 -0.17 -0.11 0.06 7 1 -0.01 -0.19 0.40 -0.02 -0.09 0.36 -0.17 -0.12 0.19 8 1 0.06 -0.07 -0.02 0.07 0.06 -0.40 -0.20 -0.13 0.09 9 1 0.02 0.01 -0.53 0.08 -0.13 0.42 -0.08 0.05 -0.39 10 1 0.07 -0.12 0.32 0.10 0.00 0.14 -0.16 -0.09 0.28 11 6 -0.09 -0.04 0.03 -0.03 -0.04 -0.16 0.14 -0.02 -0.04 12 8 -0.12 0.01 -0.01 -0.19 -0.09 -0.02 0.19 -0.04 -0.03 13 8 -0.12 -0.01 -0.03 0.11 -0.05 -0.01 0.31 0.06 0.03 14 1 -0.11 0.02 -0.13 0.07 -0.11 0.27 0.24 0.20 0.22 15 1 0.17 0.15 -0.07 0.18 -0.04 0.10 -0.17 -0.05 -0.08 16 7 0.05 0.12 -0.11 -0.06 0.09 0.08 -0.09 0.05 -0.02 17 8 0.07 0.09 -0.02 0.00 0.20 -0.09 0.06 0.16 -0.03 18 8 0.06 0.22 -0.08 -0.05 -0.10 0.09 0.01 -0.02 0.06 10 11 12 A A A Frequencies -- 404.6923 449.7729 534.9112 Red. masses -- 4.1875 3.4844 5.3540 Frc consts -- 0.4041 0.4153 0.9026 IR Inten -- 10.5782 2.9987 7.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.19 0.02 0.06 -0.03 -0.10 0.09 0.18 2 6 -0.01 -0.14 0.19 0.02 -0.01 0.04 -0.05 0.10 0.21 3 6 -0.07 -0.05 -0.19 0.05 -0.02 0.11 0.04 0.18 0.03 4 6 -0.07 -0.12 0.07 0.06 0.06 -0.13 0.09 0.07 0.04 5 6 -0.01 -0.05 0.00 0.10 0.00 0.20 -0.04 -0.04 -0.00 6 6 0.06 -0.03 -0.11 0.07 0.08 -0.16 -0.17 0.00 -0.01 7 1 0.05 -0.00 -0.36 0.05 0.12 -0.51 -0.24 -0.04 -0.09 8 1 -0.03 0.03 -0.01 0.10 0.00 0.24 -0.00 -0.17 -0.12 9 1 -0.10 -0.16 0.24 0.00 0.19 -0.60 0.21 0.06 -0.08 10 1 -0.08 -0.00 -0.47 0.06 -0.01 0.12 0.11 0.31 -0.26 11 6 0.01 -0.11 0.10 -0.01 -0.08 -0.04 -0.02 -0.10 -0.12 12 8 0.01 0.01 -0.05 -0.14 -0.04 -0.03 -0.14 -0.11 -0.07 13 8 0.07 0.03 -0.01 0.05 -0.04 -0.04 0.17 -0.04 -0.04 14 1 0.04 0.38 -0.31 0.03 0.03 -0.04 0.10 0.04 0.27 15 1 -0.08 0.11 0.16 -0.14 -0.09 0.03 -0.27 0.38 0.12 16 7 0.02 0.12 0.03 -0.03 0.02 0.10 0.07 -0.06 -0.08 17 8 -0.00 0.16 -0.09 -0.05 0.08 -0.02 0.03 -0.16 0.04 18 8 -0.05 0.07 -0.01 -0.07 -0.11 0.06 0.07 0.11 -0.09 13 14 15 A A A Frequencies -- 562.4849 607.3178 636.7191 Red. masses -- 1.4477 3.7381 4.5608 Frc consts -- 0.2699 0.8123 1.0894 IR Inten -- 93.3332 31.3441 76.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.07 0.13 0.05 0.04 0.01 0.15 0.02 2 6 -0.00 0.01 0.01 0.06 0.16 -0.07 -0.19 0.06 -0.06 3 6 -0.05 0.01 0.02 -0.13 0.21 0.08 -0.09 -0.01 0.03 4 6 -0.06 -0.05 -0.01 -0.10 -0.05 -0.01 -0.03 -0.16 -0.05 5 6 -0.02 -0.04 0.02 -0.11 -0.12 -0.02 0.15 -0.00 0.01 6 6 0.06 -0.04 -0.03 0.15 -0.17 -0.03 0.08 0.04 0.00 7 1 0.07 -0.01 -0.16 0.18 -0.13 -0.12 -0.04 -0.06 -0.10 8 1 -0.04 0.05 -0.04 -0.15 0.07 -0.07 0.12 0.13 -0.01 9 1 -0.03 -0.03 -0.12 0.12 -0.10 -0.11 -0.09 -0.13 -0.11 10 1 -0.05 0.02 -0.04 -0.12 0.21 0.15 0.07 0.11 0.08 11 6 0.00 0.06 -0.05 0.05 0.03 -0.03 -0.20 0.01 -0.07 12 8 0.01 0.01 0.01 -0.07 0.02 0.05 0.16 -0.14 -0.09 13 8 -0.02 0.05 -0.04 -0.01 -0.08 0.01 0.01 0.12 0.14 14 1 0.00 -0.62 0.72 0.02 0.30 -0.67 -0.15 0.72 0.23 15 1 -0.00 -0.01 0.07 0.06 -0.00 0.06 0.09 0.09 0.03 16 7 0.04 0.01 0.03 0.06 0.00 0.04 0.06 0.01 0.02 17 8 -0.01 -0.00 -0.02 -0.01 -0.03 -0.00 -0.04 -0.06 0.03 18 8 -0.01 0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.03 16 17 18 A A A Frequencies -- 664.7838 696.2806 762.5184 Red. masses -- 5.5499 2.1977 4.5391 Frc consts -- 1.4451 0.6277 1.5550 IR Inten -- 4.2620 98.2659 65.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 0.13 0.01 0.08 -0.12 0.06 -0.18 -0.01 2 6 -0.00 -0.02 -0.13 -0.01 0.02 0.06 0.06 0.03 -0.05 3 6 0.08 -0.10 0.04 -0.04 0.05 -0.02 0.08 0.12 0.00 4 6 0.05 0.06 -0.00 -0.00 -0.02 -0.05 0.07 0.22 0.04 5 6 -0.07 -0.01 0.04 0.02 -0.01 -0.05 -0.14 -0.03 0.01 6 6 -0.18 0.04 -0.02 -0.01 0.01 -0.02 0.08 -0.11 -0.01 7 1 -0.15 0.06 0.02 -0.05 -0.13 0.60 0.27 0.08 -0.13 8 1 -0.03 -0.17 -0.02 0.02 -0.11 0.47 -0.12 -0.09 -0.08 9 1 0.01 0.11 -0.15 0.04 -0.13 0.34 0.25 0.16 0.09 10 1 0.03 -0.13 0.01 0.00 0.04 0.20 0.01 0.00 0.27 11 6 -0.00 0.13 -0.12 0.01 -0.10 0.11 -0.17 -0.19 0.13 12 8 0.04 -0.03 0.05 -0.02 0.02 -0.04 0.03 -0.08 -0.14 13 8 -0.03 -0.03 0.07 0.02 0.02 -0.05 -0.07 0.13 0.04 14 1 -0.02 0.26 -0.30 0.02 -0.13 0.14 -0.18 0.31 0.45 15 1 -0.17 -0.54 0.24 -0.25 -0.14 -0.02 0.12 -0.24 0.00 16 7 0.29 0.03 0.24 0.12 0.04 0.11 -0.02 -0.03 0.01 17 8 -0.02 -0.02 -0.16 -0.05 -0.02 -0.02 0.04 0.03 -0.05 18 8 -0.09 0.11 -0.11 -0.03 -0.04 -0.03 -0.03 0.04 0.03 19 20 21 A A A Frequencies -- 781.6924 830.2843 855.1384 Red. masses -- 2.9379 5.2161 2.4094 Frc consts -- 1.0577 2.1186 1.0381 IR Inten -- 21.9924 175.0599 12.0055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.05 0.02 -0.01 -0.14 0.02 -0.02 0.21 2 6 -0.04 0.04 -0.18 0.04 -0.05 0.07 0.01 -0.00 -0.09 3 6 -0.02 -0.01 -0.01 0.06 -0.03 -0.02 0.05 -0.04 -0.01 4 6 0.01 -0.06 0.01 0.03 0.08 0.10 -0.00 0.04 -0.09 5 6 0.03 -0.03 0.04 -0.12 -0.04 0.00 -0.05 -0.01 0.00 6 6 -0.11 0.04 0.09 -0.02 -0.06 0.08 -0.03 0.01 -0.10 7 1 -0.22 0.05 -0.54 0.03 0.02 -0.13 -0.04 -0.01 0.02 8 1 0.04 0.02 -0.50 -0.10 -0.02 -0.56 -0.04 -0.18 0.57 9 1 -0.02 -0.01 -0.18 0.08 0.15 -0.26 -0.00 -0.06 0.31 10 1 0.04 -0.02 0.21 -0.02 -0.01 -0.44 0.02 -0.21 0.55 11 6 0.05 -0.15 0.22 -0.03 0.02 -0.04 -0.00 0.01 0.00 12 8 -0.00 0.08 -0.03 -0.00 -0.02 -0.01 0.00 0.01 0.00 13 8 0.02 0.01 -0.07 -0.02 0.01 0.02 -0.00 -0.00 -0.00 14 1 0.06 -0.19 -0.02 -0.04 0.05 0.05 -0.00 -0.00 -0.02 15 1 0.34 -0.00 0.01 0.11 0.07 -0.17 0.14 0.20 0.12 16 7 0.05 0.00 0.03 0.14 0.28 -0.02 -0.01 0.09 -0.09 17 8 -0.01 -0.03 0.00 -0.20 0.04 0.16 -0.05 0.00 0.08 18 8 0.01 0.00 -0.03 0.11 -0.21 -0.11 0.07 -0.06 -0.04 22 23 24 A A A Frequencies -- 939.8668 952.0072 1011.3596 Red. masses -- 2.1698 2.6205 1.3650 Frc consts -- 1.1293 1.3993 0.8226 IR Inten -- 20.9229 78.5498 34.4060 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 -0.07 0.12 0.22 0.03 0.01 -0.07 -0.03 2 6 0.04 -0.05 0.11 0.07 -0.03 -0.08 -0.01 -0.00 0.03 3 6 0.04 -0.02 -0.12 0.09 -0.11 0.08 -0.05 0.04 0.07 4 6 -0.00 0.02 -0.05 -0.01 0.01 0.03 0.02 -0.02 -0.03 5 6 -0.08 -0.04 0.01 -0.14 -0.02 -0.05 0.02 0.01 -0.08 6 6 -0.05 -0.02 0.07 -0.04 -0.02 -0.06 -0.05 0.03 0.06 7 1 -0.08 0.03 -0.40 -0.11 -0.12 0.23 -0.01 0.14 -0.43 8 1 -0.08 -0.05 -0.15 -0.14 -0.13 0.29 0.05 -0.22 0.51 9 1 0.04 -0.09 0.31 0.01 0.06 -0.21 0.10 -0.08 0.10 10 1 0.00 -0.23 0.62 0.02 0.00 -0.69 -0.02 0.16 -0.30 11 6 -0.01 0.05 -0.08 -0.00 -0.04 0.03 0.01 0.00 -0.01 12 8 -0.01 -0.03 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 8 -0.01 -0.00 0.02 -0.05 0.04 0.03 0.00 0.00 0.00 14 1 -0.02 0.04 0.04 -0.04 0.01 0.01 0.00 -0.00 0.01 15 1 0.31 0.21 -0.12 0.13 0.34 -0.02 0.54 -0.07 -0.11 16 7 0.02 -0.04 0.06 -0.02 -0.06 0.02 0.01 0.01 0.01 17 8 0.02 -0.00 -0.03 0.02 -0.01 -0.01 -0.00 0.01 -0.00 18 8 -0.04 0.01 0.03 -0.02 0.01 0.03 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1035.2240 1058.9497 1065.3857 Red. masses -- 2.3310 2.7525 1.5287 Frc consts -- 1.4718 1.8185 1.0223 IR Inten -- 7.1234 57.7040 3.7962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.11 -0.08 0.01 0.00 0.00 -0.00 2 6 0.01 -0.07 -0.02 0.14 -0.02 0.04 0.00 0.00 -0.01 3 6 -0.18 -0.00 0.01 -0.08 0.10 -0.01 0.01 -0.02 0.09 4 6 0.04 0.19 0.03 0.01 -0.12 -0.01 -0.01 0.03 -0.17 5 6 0.16 -0.05 -0.02 0.03 -0.03 0.08 -0.00 -0.02 0.09 6 6 -0.01 -0.09 -0.03 -0.15 0.15 -0.11 0.00 0.00 -0.00 7 1 -0.32 -0.37 -0.02 -0.15 0.06 0.57 0.02 0.02 -0.02 8 1 0.25 -0.32 -0.10 0.06 -0.11 -0.40 -0.01 0.11 -0.39 9 1 -0.02 0.21 0.11 0.19 -0.14 -0.17 0.01 -0.20 0.77 10 1 -0.55 -0.30 -0.09 -0.09 0.06 0.12 0.02 0.10 -0.39 11 6 0.02 0.01 -0.02 0.04 -0.03 -0.04 0.00 -0.00 0.00 12 8 0.01 -0.00 0.00 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 13 8 -0.02 0.02 0.02 -0.06 0.06 0.05 -0.00 0.00 0.00 14 1 0.01 -0.05 -0.03 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 15 1 0.06 0.03 0.01 0.45 -0.07 -0.05 -0.03 -0.04 0.02 16 7 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 17 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 18 8 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1098.3348 1152.7210 1171.3803 Red. masses -- 2.1789 1.5469 1.3091 Frc consts -- 1.5486 1.2111 1.0583 IR Inten -- 52.3423 87.5231 88.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 -0.08 -0.10 -0.02 0.04 -0.01 -0.00 2 6 -0.19 -0.00 0.03 0.05 0.02 -0.03 -0.01 -0.01 -0.04 3 6 -0.00 -0.02 -0.01 0.03 0.02 0.01 -0.06 -0.01 0.01 4 6 0.05 0.06 0.02 -0.04 -0.00 -0.01 0.04 -0.01 -0.01 5 6 -0.05 -0.01 0.05 0.04 0.02 0.01 -0.01 -0.05 -0.01 6 6 0.04 -0.02 -0.12 0.01 -0.02 -0.01 -0.00 0.07 0.03 7 1 0.05 -0.11 0.40 -0.07 -0.10 -0.00 0.39 0.42 0.03 8 1 -0.04 -0.02 -0.18 0.02 0.15 0.02 0.08 -0.42 -0.10 9 1 0.09 0.06 -0.04 -0.20 0.04 0.03 0.25 -0.08 -0.01 10 1 0.12 0.09 -0.00 0.03 0.02 0.03 -0.19 -0.12 -0.02 11 6 -0.06 0.05 0.03 0.04 -0.03 -0.01 -0.04 0.02 0.02 12 8 0.03 0.05 0.04 -0.01 -0.02 -0.02 0.01 0.03 0.02 13 8 0.07 -0.08 -0.07 -0.02 0.04 0.03 0.02 -0.04 -0.03 14 1 0.02 0.07 0.06 0.03 -0.10 -0.10 -0.05 0.15 0.12 15 1 0.77 0.17 -0.18 0.03 0.88 -0.27 -0.35 0.41 -0.04 16 7 0.02 0.01 0.02 0.06 0.03 0.04 0.01 0.01 0.00 17 8 0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.01 18 8 -0.04 -0.00 0.03 -0.05 -0.01 0.04 -0.02 -0.00 0.02 31 32 33 A A A Frequencies -- 1181.7906 1204.7320 1295.6372 Red. masses -- 1.9221 1.1561 1.7387 Frc consts -- 1.5817 0.9886 1.7196 IR Inten -- 417.7524 4.5891 13.4460 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.06 0.00 0.01 0.19 -0.07 -0.02 2 6 0.14 0.02 -0.00 0.04 -0.02 -0.01 -0.07 -0.09 -0.04 3 6 0.05 0.03 0.02 -0.02 -0.00 0.00 -0.04 0.02 0.01 4 6 -0.09 -0.02 0.00 0.05 -0.03 -0.01 0.01 0.03 0.01 5 6 0.06 -0.00 -0.01 -0.02 0.04 0.01 -0.01 0.03 0.00 6 6 -0.05 -0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.02 7 1 -0.29 -0.20 -0.04 -0.15 -0.14 -0.03 -0.44 -0.30 -0.15 8 1 0.05 0.02 0.01 -0.14 0.53 0.12 -0.02 0.10 0.03 9 1 -0.41 0.08 0.02 0.63 -0.20 -0.06 0.26 -0.04 -0.01 10 1 -0.00 -0.00 -0.06 -0.30 -0.23 -0.06 0.40 0.40 0.09 11 6 -0.10 0.03 0.03 -0.01 0.01 0.00 -0.04 0.02 0.01 12 8 0.01 0.05 0.04 0.00 0.01 0.01 0.02 0.01 0.01 13 8 0.01 -0.11 -0.09 -0.00 -0.02 -0.02 0.02 -0.01 -0.00 14 1 -0.24 0.57 0.49 -0.06 0.13 0.12 0.06 -0.11 -0.09 15 1 0.01 0.01 -0.01 0.01 0.06 -0.02 -0.40 0.20 0.00 16 7 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1358.4834 1378.9203 1402.8730 Red. masses -- 4.8636 2.3917 2.7783 Frc consts -- 5.2883 2.6794 3.2216 IR Inten -- 293.1321 304.0187 99.2589 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.04 0.03 0.01 0.20 -0.07 -0.03 2 6 0.02 0.06 0.02 -0.03 -0.05 -0.01 -0.14 0.19 0.05 3 6 0.07 0.00 0.00 -0.07 -0.04 -0.01 0.01 -0.05 -0.01 4 6 -0.05 -0.02 -0.00 0.04 0.02 0.00 0.13 -0.04 -0.02 5 6 -0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 6 6 0.03 0.09 0.03 0.03 -0.01 0.00 -0.13 -0.07 -0.01 7 1 -0.33 -0.20 -0.08 -0.00 -0.05 -0.02 0.07 0.11 -0.05 8 1 -0.00 -0.18 -0.04 0.01 -0.13 -0.03 -0.10 0.42 0.10 9 1 0.06 -0.06 -0.02 0.10 0.00 0.01 -0.43 0.12 0.05 10 1 -0.25 -0.27 -0.07 0.37 0.32 0.09 -0.42 -0.41 -0.08 11 6 -0.10 0.02 0.02 0.25 -0.07 -0.07 0.10 -0.04 -0.01 12 8 0.00 -0.02 -0.01 -0.02 0.03 0.02 -0.02 0.00 -0.00 13 8 0.04 0.01 0.01 -0.10 -0.00 0.00 -0.02 0.01 0.00 14 1 0.14 -0.28 -0.24 -0.29 0.55 0.47 -0.06 0.13 0.11 15 1 -0.13 -0.45 0.13 -0.04 -0.08 0.03 -0.16 0.06 -0.00 16 7 0.02 0.29 -0.16 0.01 0.08 -0.04 -0.00 0.01 -0.02 17 8 0.13 -0.22 -0.07 0.03 -0.06 -0.02 0.00 0.01 0.00 18 8 -0.16 -0.03 0.19 -0.04 -0.01 0.05 -0.01 -0.01 0.02 37 38 39 A A A Frequencies -- 1446.6881 1511.3086 1560.5977 Red. masses -- 1.8460 5.9099 2.9408 Frc consts -- 2.2763 7.9532 4.2199 IR Inten -- 65.6890 115.3345 23.5052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.04 0.01 0.00 -0.05 -0.01 0.00 2 6 0.07 -0.10 -0.03 0.20 0.13 0.02 -0.01 -0.12 -0.03 3 6 -0.08 0.02 0.01 -0.23 -0.15 -0.03 -0.04 0.11 0.03 4 6 0.07 0.04 0.01 0.24 -0.12 -0.04 0.24 -0.07 -0.02 5 6 0.06 -0.08 -0.02 -0.11 0.37 0.08 -0.15 -0.09 -0.01 6 6 -0.11 -0.07 -0.01 -0.01 -0.19 -0.03 0.14 0.16 0.03 7 1 0.40 0.38 0.08 0.05 -0.18 -0.06 -0.34 -0.23 -0.03 8 1 -0.11 0.61 0.14 0.12 -0.54 -0.11 -0.22 0.06 0.01 9 1 -0.23 0.14 0.03 -0.22 -0.00 0.02 -0.71 0.20 0.08 10 1 0.21 0.28 0.06 0.23 0.23 0.04 -0.23 -0.01 0.00 11 6 -0.06 0.02 0.01 -0.14 0.05 0.05 -0.00 0.00 -0.01 12 8 0.01 0.00 0.01 0.01 -0.02 -0.02 0.01 0.01 0.01 13 8 0.01 -0.01 -0.00 0.04 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 0.03 -0.06 -0.04 0.08 -0.15 -0.11 -0.00 -0.00 0.01 15 1 0.04 -0.06 0.03 0.00 0.04 -0.02 -0.06 0.04 -0.00 16 7 0.01 0.05 -0.03 -0.03 0.05 0.03 -0.01 -0.01 0.01 17 8 0.02 -0.04 -0.01 0.02 -0.04 -0.01 -0.00 0.01 0.00 18 8 -0.02 -0.01 0.03 0.01 -0.00 -0.01 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1611.5775 1633.3857 1759.2292 Red. masses -- 11.6260 6.2546 11.3622 Frc consts -- 17.7903 9.8317 20.7185 IR Inten -- 750.8260 149.0683 482.3648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.03 0.04 0.06 0.00 0.01 0.02 0.01 2 6 -0.01 -0.11 -0.04 -0.13 -0.32 -0.07 -0.04 -0.07 -0.03 3 6 0.05 0.13 0.03 0.20 0.32 0.07 0.01 0.03 0.01 4 6 0.03 -0.08 -0.02 -0.02 -0.13 -0.03 -0.00 -0.00 0.00 5 6 -0.02 0.17 0.04 0.02 0.27 0.06 0.00 -0.00 -0.00 6 6 -0.02 -0.12 -0.01 -0.10 -0.20 -0.03 0.00 -0.01 -0.00 7 1 0.10 -0.05 -0.02 0.27 0.09 0.00 0.03 0.02 0.01 8 1 0.09 -0.23 -0.05 0.18 -0.30 -0.06 0.00 -0.00 -0.00 9 1 -0.10 -0.05 -0.02 -0.13 -0.12 -0.05 -0.01 0.00 -0.01 10 1 -0.19 -0.06 -0.01 -0.49 -0.21 -0.04 -0.04 0.01 -0.00 11 6 -0.02 -0.01 -0.02 0.02 -0.02 -0.03 0.25 0.57 0.45 12 8 0.01 0.02 0.02 0.02 0.03 0.03 -0.16 -0.36 -0.29 13 8 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.06 -0.05 14 1 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.12 0.27 0.24 15 1 -0.01 -0.26 0.07 -0.04 0.00 -0.01 -0.00 0.02 0.01 16 7 0.47 -0.27 -0.44 -0.10 0.11 0.09 0.01 -0.00 -0.01 17 8 -0.17 0.23 0.12 0.05 -0.07 -0.03 -0.00 0.00 0.00 18 8 -0.22 0.00 0.25 0.04 -0.00 -0.04 -0.01 -0.00 0.01 43 44 45 A A A Frequencies -- 2952.2967 3199.1150 3209.0604 Red. masses -- 1.0758 1.0919 1.0914 Frc consts -- 5.5246 6.5840 6.6219 IR Inten -- 110.3464 0.5362 16.7397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.02 -0.08 -0.02 -0.00 -0.01 -0.00 5 6 -0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.05 -0.06 -0.01 7 1 0.00 -0.01 0.00 0.07 -0.08 -0.01 -0.63 0.70 0.11 8 1 0.00 0.00 -0.00 -0.19 -0.05 -0.01 0.26 0.06 0.01 9 1 0.00 0.00 -0.00 0.28 0.89 0.22 0.04 0.14 0.04 10 1 -0.00 0.00 -0.00 0.08 -0.10 -0.02 0.01 -0.02 -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 -0.00 -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 0.15 0.24 0.96 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3224.3045 3226.5362 3718.4343 Red. masses -- 1.0934 1.0972 1.0649 Frc consts -- 6.6973 6.7300 8.6753 IR Inten -- 11.5183 4.9472 250.4645 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 -0.01 0.03 -0.03 -0.01 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 5 6 0.04 0.01 0.00 -0.07 -0.02 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 7 1 -0.09 0.10 0.02 0.17 -0.19 -0.03 -0.00 0.00 -0.00 8 1 -0.42 -0.10 -0.02 0.81 0.20 0.04 0.00 -0.00 -0.00 9 1 0.02 0.04 0.01 0.06 0.18 0.04 0.00 0.00 0.00 10 1 -0.57 0.65 0.16 -0.29 0.33 0.08 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.21 0.16 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 -- 1559.837704 1733.872641 2933.095444 X 0.997495 0.070497 -0.005872 Y -0.070426 0.997451 0.011491 Z 0.006667 -0.011049 0.999917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05553 0.04995 0.02953 Rotational constants (GHZ): 1.15701 1.04087 0.61530 Zero-point vibrational energy 334272.7 (Joules/Mol) 79.89309 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.76 109.91 126.36 200.10 216.67 (Kelvin) 333.58 435.98 508.65 524.37 582.26 647.12 769.62 809.29 873.79 916.10 956.48 1001.79 1097.09 1124.68 1194.59 1230.35 1352.26 1369.73 1455.12 1489.46 1523.59 1532.85 1580.26 1658.51 1685.36 1700.33 1733.34 1864.13 1954.55 1983.96 2018.42 2081.46 2174.44 2245.35 2318.70 2350.08 2531.14 4247.70 4602.81 4617.12 4639.05 4642.27 5350.00 Zero-point correction= 0.127318 (Hartree/Particle) Thermal correction to Energy= 0.137667 Thermal correction to Enthalpy= 0.138611 Thermal correction to Gibbs Free Energy= 0.090077 Sum of electronic and zero-point Energies= -625.744724 Sum of electronic and thermal Energies= -625.734375 Sum of electronic and thermal Enthalpies= -625.733431 Sum of electronic and thermal Free Energies= -625.781965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.387 37.848 102.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.451 Vibrational 84.610 31.887 30.432 Vibration 1 0.594 1.983 5.671 Vibration 2 0.599 1.965 3.982 Vibration 3 0.601 1.958 3.708 Vibration 4 0.615 1.914 2.817 Vibration 5 0.618 1.902 2.665 Vibration 6 0.653 1.792 1.865 Vibration 7 0.694 1.668 1.400 Vibration 8 0.730 1.568 1.150 Vibration 9 0.738 1.545 1.103 Vibration 10 0.770 1.460 0.946 Vibration 11 0.809 1.361 0.796 Vibration 12 0.890 1.173 0.576 Vibration 13 0.918 1.112 0.519 Vibration 14 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.369299D-41 -41.432622 -95.402137 Total V=0 0.134718D+18 17.129426 39.441960 Vib (Bot) 0.427847D-55 -55.368711 -127.491170 Vib (Bot) 1 0.636935D+01 0.804095 1.851498 Vib (Bot) 2 0.269746D+01 0.430955 0.992310 Vib (Bot) 3 0.234188D+01 0.369564 0.850954 Vib (Bot) 4 0.146244D+01 0.165077 0.380104 Vib (Bot) 5 0.134624D+01 0.129123 0.297318 Vib (Bot) 6 0.848824D+00 -0.071182 -0.163904 Vib (Bot) 7 0.626537D+00 -0.203053 -0.467548 Vib (Bot) 8 0.520679D+00 -0.283430 -0.652621 Vib (Bot) 9 0.501416D+00 -0.299802 -0.690320 Vib (Bot) 10 0.438906D+00 -0.357629 -0.823470 Vib (Bot) 11 0.381345D+00 -0.418682 -0.964051 Vib (Bot) 12 0.297612D+00 -0.526349 -1.211964 Vib (Bot) 13 0.275644D+00 -0.559651 -1.288644 Vib (Bot) 14 0.244015D+00 -0.612584 -1.410526 Vib (V=0) 0.156076D+04 3.193336 7.352927 Vib (V=0) 1 0.688895D+01 0.838153 1.929918 Vib (V=0) 2 0.324341D+01 0.511001 1.176624 Vib (V=0) 3 0.289466D+01 0.461598 1.062868 Vib (V=0) 4 0.204555D+01 0.310810 0.715666 Vib (V=0) 5 0.193610D+01 0.286927 0.660673 Vib (V=0) 6 0.148514D+01 0.171768 0.395509 Vib (V=0) 7 0.130159D+01 0.114475 0.263587 Vib (V=0) 8 0.122188D+01 0.087028 0.200389 Vib (V=0) 9 0.120811D+01 0.082106 0.189056 Vib (V=0) 10 0.116531D+01 0.066442 0.152988 Vib (V=0) 11 0.112883D+01 0.052628 0.121179 Vib (V=0) 12 0.108187D+01 0.034175 0.078691 Vib (V=0) 13 0.107095D+01 0.029768 0.068543 Vib (V=0) 14 0.105637D+01 0.023814 0.054835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.100822D+07 6.003557 13.823701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020887 -0.000011134 -0.000004496 2 6 0.000021533 -0.000005901 0.000034324 3 6 0.000000464 -0.000015711 -0.000023998 4 6 0.000003123 -0.000020820 -0.000014640 5 6 0.000011646 -0.000034794 0.000014794 6 6 -0.000013872 -0.000004319 0.000005498 7 1 0.000000099 0.000002162 0.000004456 8 1 -0.000005656 -0.000044964 -0.000004028 9 1 -0.000004569 -0.000049352 -0.000000917 10 1 -0.000006971 -0.000021879 -0.000001089 11 6 0.000010946 -0.000005559 -0.000082660 12 8 -0.000019759 0.000047526 0.000022280 13 8 -0.000019520 0.000028479 0.000045275 14 1 -0.000014802 0.000023870 0.000011882 15 1 -0.000018741 0.000012100 -0.000001064 16 7 -0.000011805 0.000070518 -0.000002089 17 8 0.000010592 0.000030250 0.000014072 18 8 0.000036405 -0.000000472 -0.000017600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082660 RMS 0.000024870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058615 RMS 0.000012157 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 --- 0.00093 0.00398 0.00824 0.01076 0.01321 Eigenvalues --- 0.01685 0.01826 0.02120 0.02232 0.02398 Eigenvalues --- 0.03099 0.03276 0.04644 0.05029 0.06600 Eigenvalues --- 0.07621 0.11112 0.11555 0.12371 0.12709 Eigenvalues --- 0.14459 0.14705 0.16555 0.17574 0.18315 Eigenvalues --- 0.19122 0.19319 0.20277 0.22610 0.23631 Eigenvalues --- 0.28991 0.30162 0.31947 0.34146 0.35606 Eigenvalues --- 0.36044 0.36182 0.36339 0.36582 0.36762 Eigenvalues --- 0.40889 0.44133 0.46301 0.50370 0.53613 Eigenvalues --- 0.58607 0.80223 0.85113 Angle between quadratic step and forces= 71.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021171 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79814 0.00001 0.00000 0.00004 0.00004 2.79818 R2 2.78316 -0.00001 0.00000 -0.00009 -0.00009 2.78307 R3 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 R4 2.94441 0.00002 0.00000 0.00025 0.00025 2.94466 R5 2.56641 -0.00001 0.00000 -0.00004 -0.00004 2.56637 R6 2.83550 0.00002 0.00000 0.00002 0.00002 2.83552 R7 2.67845 0.00000 0.00000 0.00002 0.00002 2.67847 R8 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R9 2.64723 -0.00001 0.00000 -0.00006 -0.00006 2.64717 R10 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04810 R11 2.57762 -0.00000 0.00000 0.00003 0.00003 2.57764 R12 2.04235 -0.00000 0.00000 -0.00001 -0.00001 2.04234 R13 2.04631 -0.00000 0.00000 -0.00001 -0.00001 2.04630 R14 2.27866 -0.00001 0.00000 -0.00003 -0.00003 2.27863 R15 2.51004 0.00006 0.00000 0.00016 0.00016 2.51020 R16 1.83894 0.00002 0.00000 0.00003 0.00003 1.83897 R17 2.28736 -0.00001 0.00000 -0.00002 -0.00002 2.28734 R18 2.28932 -0.00004 0.00000 -0.00009 -0.00009 2.28923 A1 2.04704 0.00000 0.00000 0.00001 0.00001 2.04705 A2 1.85272 -0.00000 0.00000 -0.00001 -0.00001 1.85271 A3 1.99744 0.00001 0.00000 0.00009 0.00009 1.99753 A4 1.84261 0.00000 0.00000 0.00009 0.00009 1.84270 A5 1.90406 -0.00001 0.00000 -0.00009 -0.00009 1.90397 A6 1.79434 -0.00000 0.00000 -0.00010 -0.00010 1.79424 A7 2.08587 -0.00001 0.00000 -0.00006 -0.00006 2.08581 A8 2.05072 -0.00001 0.00000 -0.00006 -0.00006 2.05066 A9 2.13585 0.00003 0.00000 0.00014 0.00014 2.13599 A10 2.09596 0.00001 0.00000 0.00006 0.00006 2.09602 A11 2.10289 -0.00001 0.00000 -0.00006 -0.00006 2.10283 A12 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A13 2.14473 0.00000 0.00000 -0.00001 -0.00001 2.14472 A14 2.06308 -0.00000 0.00000 -0.00003 -0.00003 2.06305 A15 2.07526 0.00000 0.00000 0.00003 0.00003 2.07530 A16 2.07640 -0.00001 0.00000 -0.00005 -0.00005 2.07636 A17 2.09826 0.00001 0.00000 0.00009 0.00009 2.09834 A18 2.10709 -0.00000 0.00000 -0.00004 -0.00004 2.10705 A19 2.10800 0.00001 0.00000 0.00004 0.00004 2.10804 A20 2.04706 -0.00000 0.00000 -0.00002 -0.00002 2.04704 A21 2.12796 -0.00000 0.00000 -0.00002 -0.00002 2.12794 A22 2.12225 0.00002 0.00000 0.00011 0.00011 2.12235 A23 1.95962 0.00003 0.00000 0.00006 0.00006 1.95969 A24 2.20091 -0.00004 0.00000 -0.00017 -0.00017 2.20074 A25 1.90705 0.00001 0.00000 -0.00002 -0.00002 1.90703 A26 2.01511 -0.00000 0.00000 -0.00007 -0.00007 2.01504 A27 2.04402 0.00000 0.00000 0.00003 0.00003 2.04405 A28 2.22384 0.00000 0.00000 0.00004 0.00004 2.22388 D1 -0.11624 -0.00000 0.00000 0.00008 0.00008 -0.11617 D2 -3.10460 -0.00001 0.00000 -0.00003 -0.00003 -3.10463 D3 1.93697 0.00000 0.00000 0.00019 0.00019 1.93716 D4 -1.05138 -0.00000 0.00000 0.00009 0.00009 -1.05130 D5 -2.38001 0.00001 0.00000 0.00011 0.00011 -2.37990 D6 0.91482 0.00000 0.00000 0.00001 0.00001 0.91483 D7 0.14435 0.00000 0.00000 0.00014 0.00014 0.14449 D8 -3.01624 0.00000 0.00000 0.00025 0.00025 -3.01599 D9 -1.91432 0.00000 0.00000 0.00008 0.00008 -1.91424 D10 1.20828 0.00000 0.00000 0.00019 0.00019 1.20847 D11 2.45114 0.00001 0.00000 0.00018 0.00018 2.45132 D12 -0.70945 0.00001 0.00000 0.00029 0.00029 -0.70916 D13 -2.93122 0.00000 0.00000 -0.00048 -0.00048 -2.93170 D14 0.23101 -0.00000 0.00000 -0.00059 -0.00059 0.23041 D15 1.01931 0.00000 0.00000 -0.00049 -0.00049 1.01882 D16 -2.10165 -0.00000 0.00000 -0.00060 -0.00060 -2.10225 D17 -0.93057 0.00000 0.00000 -0.00051 -0.00051 -0.93108 D18 2.23166 -0.00000 0.00000 -0.00062 -0.00062 2.23104 D19 0.05396 0.00000 0.00000 -0.00013 -0.00013 0.05383 D20 -3.07877 -0.00000 0.00000 -0.00006 -0.00006 -3.07883 D21 3.03454 0.00000 0.00000 -0.00003 -0.00003 3.03451 D22 -0.09819 0.00000 0.00000 0.00003 0.00003 -0.09816 D23 0.37287 -0.00000 0.00000 -0.00005 -0.00005 0.37282 D24 -2.79778 0.00000 0.00000 0.00004 0.00004 -2.79774 D25 -2.61078 -0.00000 0.00000 -0.00014 -0.00014 -2.61092 D26 0.50175 0.00000 0.00000 -0.00005 -0.00005 0.50170 D27 -0.01316 -0.00000 0.00000 -0.00002 -0.00002 -0.01318 D28 3.11155 0.00000 0.00000 0.00003 0.00003 3.11158 D29 3.11966 -0.00000 0.00000 -0.00009 -0.00009 3.11958 D30 -0.03881 0.00000 0.00000 -0.00004 -0.00004 -0.03885 D31 0.03953 0.00000 0.00000 0.00023 0.00023 0.03976 D32 3.12403 0.00000 0.00000 0.00008 0.00008 3.12411 D33 -3.08506 -0.00000 0.00000 0.00018 0.00018 -3.08489 D34 -0.00057 -0.00000 0.00000 0.00003 0.00003 -0.00054 D35 -0.10661 -0.00000 0.00000 -0.00028 -0.00028 -0.10689 D36 3.05487 -0.00000 0.00000 -0.00040 -0.00040 3.05447 D37 3.09238 -0.00000 0.00000 -0.00014 -0.00014 3.09224 D38 -0.02933 -0.00000 0.00000 -0.00025 -0.00025 -0.02958 D39 -3.09902 -0.00000 0.00000 -0.00002 -0.00002 -3.09905 D40 0.01194 0.00000 0.00000 0.00008 0.00008 0.01201 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.965442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4728 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1063 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5581 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5005 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4174 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.364 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0808 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2058 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3283 -DE/DX = 0.0001 ! ! R16 R(13,14) 0.9731 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2104 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2115 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.287 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.1531 -DE/DX = 0.0 ! ! A3 A(2,1,16) 114.4451 -DE/DX = 0.0 ! ! A4 A(6,1,15) 105.5738 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.0946 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.8081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5116 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.4975 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.3751 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0899 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.4865 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4217 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8838 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.2056 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.9037 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9692 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.2213 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7274 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7794 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.2879 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9234 -DE/DX = 0.0 ! ! A22 A(2,11,12) 121.5957 -DE/DX = 0.0 ! ! A23 A(2,11,13) 112.2781 -DE/DX = 0.0 ! ! A24 A(12,11,13) 126.1026 -DE/DX = 0.0 ! ! A25 A(11,13,14) 109.2659 -DE/DX = 0.0 ! ! A26 A(1,16,17) 115.4573 -DE/DX = 0.0 ! ! A27 A(1,16,18) 117.114 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.4164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.6603 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -177.8803 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 110.9803 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) -60.2397 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -136.3645 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) 52.4155 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 8.2706 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.8178 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -109.6822 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 69.2294 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 140.4398 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -40.6486 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -167.9464 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 13.2357 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 58.402 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -120.416 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -53.3175 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 127.8646 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 3.0917 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.4004 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 173.8664 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -5.6257 -DE/DX = 0.0 ! ! D23 D(1,2,11,12) 21.3638 -DE/DX = 0.0 ! ! D24 D(1,2,11,13) -160.301 -DE/DX = 0.0 ! ! D25 D(3,2,11,12) -149.5868 -DE/DX = 0.0 ! ! D26 D(3,2,11,13) 28.7484 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.754 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 178.2786 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 178.7435 -DE/DX = 0.0 ! ! D30 D(10,3,4,9) -2.2239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 2.265 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 178.9935 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.7612 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.0328 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.1086 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 175.0311 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 177.1801 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -1.6802 -DE/DX = 0.0 ! ! D39 D(2,11,13,14) -177.5609 -DE/DX = 0.0 ! ! D40 D(12,11,13,14) 0.684 -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 0.430012D+01 0.109298D+02 0.364579D+02 x 0.404612D+01 0.102842D+02 0.343044D+02 y -0.947937D+00 -0.240942D+01 -0.803695D+01 z 0.110514D+01 0.280899D+01 0.936979D+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 0.138055D+03 0.204576D+02 0.227622D+02 aniso 0.830648D+02 0.123089D+02 0.136955D+02 xx 0.171198D+03 0.253690D+02 0.282268D+02 yx -0.319394D+01 -0.473292D+00 -0.526609D+00 yy 0.833923D+02 0.123575D+02 0.137495D+02 zx 0.374842D+01 0.555458D+00 0.618031D+00 zy 0.942576D+00 0.139675D+00 0.155410D+00 zz 0.159574D+03 0.236464D+02 0.263102D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03354305 -0.03079791 -0.01127041 6 -2.60850841 0.61508674 0.64596856 6 -3.17885093 1.31407658 3.04858512 6 -1.23573018 1.54224715 4.87787796 6 1.30873737 1.04659264 4.34136697 6 1.97412610 0.39676070 1.93739274 1 3.92838843 0.14029974 1.38741542 1 2.72872132 1.27636609 5.79121344 1 -1.74857063 2.15562108 6.76348414 1 -5.11328966 1.68577789 3.58803783 6 -4.60552456 0.09717619 -1.29921795 8 -4.27692723 -1.41125846 -2.97520739 8 -6.69988527 1.41804965 -0.88783073 1 -7.95976564 0.96617712 -2.14886822 1 0.05430605 -2.08821926 -0.38221047 7 0.96591871 1.10215323 -2.56404738 8 2.94376410 0.26248867 -3.34834510 8 -0.32665332 2.73495191 -3.51494955 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.430012D+01 0.109298D+02 0.364579D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.430012D+01 0.109298D+02 0.364579D+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 0.138055D+03 0.204576D+02 0.227622D+02 aniso 0.830648D+02 0.123089D+02 0.136955D+02 xx 0.155826D+03 0.230910D+02 0.256922D+02 yx -0.136687D+02 -0.202549D+01 -0.225367D+01 yy 0.891442D+02 0.132098D+02 0.146979D+02 zx 0.291907D+01 0.432562D+00 0.481290D+00 zy 0.163001D+02 0.241543D+01 0.268753D+01 zz 0.169195D+03 0.250721D+02 0.278964D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 3 (H2O)\\1,1\C,-0.003053007,-0.0114237062,-0.0218272399\C,-0.03277136 74,0.0097718358,1.4584326521\C,1.135341615,0.0352826183,2.1507139161\C ,2.3701243866,0.1076393615,1.4585965203\C,2.4578061761,0.1402641413,0. 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I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 1 hours 20 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 4.1 seconds. File lengths (MBytes): RWF= 258 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:58:23 2025.