Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384805/Gau-5722.inp" -scrdir="/scratch/webmo-1704971/384805/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5723. 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 3-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; -------------------------------------------- C6H7O2N2(+1) ortho-nitration arenium aniline -------------------------------------------- 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 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50866 B2 1.34262 B3 1.34234 B4 1.33971 B5 1.59321 B6 1.50052 B7 1.0196 B8 1.01866 B9 1.1027 B10 1.10414 B11 1.10431 B12 1.1041 B13 1.51616 B14 1.22336 B15 1.21942 B16 1.11535 A1 125.00287 A2 124.42941 A3 122.80398 A4 108.87489 A5 119.79772 A6 113.66421 A7 114.39531 A8 119.5823 A9 118.80824 A10 117.8091 A11 118.70814 A12 111.08849 A13 118.38577 A14 111.05256 A15 108.8772 D1 0.58698 D2 0.5498 D3 -7.52214 D4 -178.16041 D5 -62.54943 D6 175.82354 D7 172.39033 D8 -179.69625 D9 -179.46839 D10 -179.99211 D11 115.66383 D12 64.63413 D13 -118.51416 D14 -124.17646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 estimate D2E/DX2 ! ! R2 R(1,6) 1.5932 estimate D2E/DX2 ! ! R3 R(1,14) 1.5162 estimate D2E/DX2 ! ! R4 R(1,17) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3426 estimate D2E/DX2 ! ! R6 R(2,13) 1.1041 estimate D2E/DX2 ! ! R7 R(3,4) 1.3423 estimate D2E/DX2 ! ! R8 R(3,12) 1.1043 estimate D2E/DX2 ! ! R9 R(4,5) 1.3397 estimate D2E/DX2 ! ! R10 R(4,11) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.5384 estimate D2E/DX2 ! ! R12 R(5,10) 1.1027 estimate D2E/DX2 ! ! R13 R(6,7) 1.5005 estimate D2E/DX2 ! ! R14 R(7,8) 1.0196 estimate D2E/DX2 ! ! R15 R(7,9) 1.0187 estimate D2E/DX2 ! ! R16 R(14,15) 1.2234 estimate D2E/DX2 ! ! R17 R(14,16) 1.2194 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.8749 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.0885 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8772 estimate D2E/DX2 ! ! A4 A(6,1,14) 111.5208 estimate D2E/DX2 ! ! A5 A(6,1,17) 107.2767 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.0951 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.0029 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.2866 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.7081 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.4294 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.7615 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.8091 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.804 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.8082 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.3873 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1989 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.9337 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.5823 estimate D2E/DX2 ! ! A19 A(1,6,5) 118.1938 estimate D2E/DX2 ! ! A20 A(1,6,7) 119.7977 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.9897 estimate D2E/DX2 ! ! A22 A(6,7,8) 113.6642 estimate D2E/DX2 ! ! A23 A(6,7,9) 114.3953 estimate D2E/DX2 ! ! A24 A(8,7,9) 105.7614 estimate D2E/DX2 ! ! A25 A(1,14,15) 118.3858 estimate D2E/DX2 ! ! A26 A(1,14,16) 111.0526 estimate D2E/DX2 ! ! A27 A(15,14,16) 130.4683 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -7.5221 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 173.0443 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 115.6638 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -63.7697 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -124.1765 estimate D2E/DX2 ! ! D6 D(17,1,2,13) 56.39 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 13.2665 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -178.1604 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -109.6605 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 58.9126 estimate D2E/DX2 ! ! D11 D(17,1,6,5) 130.9389 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -60.4879 estimate D2E/DX2 ! ! D13 D(2,1,14,15) 64.6341 estimate D2E/DX2 ! ! D14 D(2,1,14,16) -118.5142 estimate D2E/DX2 ! ! D15 D(6,1,14,15) -173.7127 estimate D2E/DX2 ! ! D16 D(6,1,14,16) 3.139 estimate D2E/DX2 ! ! D17 D(17,1,14,15) -55.3962 estimate D2E/DX2 ! ! D18 D(17,1,14,16) 121.4555 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.587 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -179.3948 estimate D2E/DX2 ! ! D21 D(13,2,3,4) -179.9921 estimate D2E/DX2 ! ! D22 D(13,2,3,12) 0.0261 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.5498 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.6962 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -179.4684 estimate D2E/DX2 ! ! D26 D(12,3,4,11) 0.2856 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 6.3179 estimate D2E/DX2 ! ! D28 D(3,4,5,10) -179.8412 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -173.437 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 0.4039 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -13.6843 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 177.8848 estimate D2E/DX2 ! ! D33 D(10,5,6,1) 172.3903 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 3.9594 estimate D2E/DX2 ! ! D35 D(1,6,7,8) -62.5494 estimate D2E/DX2 ! ! D36 D(1,6,7,9) 175.8235 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 105.698 estimate D2E/DX2 ! ! D38 D(5,6,7,9) -15.929 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= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508657 3 6 0 1.099770 0.000000 2.278806 4 6 0 2.356508 0.011343 1.807272 5 6 0 2.640369 0.034803 0.498189 6 6 0 1.494564 0.197351 -0.515407 7 7 0 1.771188 0.276041 -1.988104 8 1 0 1.526609 -0.573311 -2.496401 9 1 0 2.743128 0.469430 -2.223890 10 1 0 3.684855 0.040940 0.144682 11 1 0 3.194580 0.005106 2.526112 12 1 0 0.960603 -0.010321 3.374260 13 1 0 -0.989873 -0.009787 1.997620 14 7 0 -0.612658 -1.275068 -0.545530 15 8 0 -1.796091 -1.492526 -0.324601 16 8 0 0.196328 -1.900352 -1.210025 17 1 0 -0.592843 0.873114 -0.360862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508657 0.000000 3 C 2.530307 1.342618 0.000000 4 C 2.969763 2.375380 1.342335 0.000000 5 C 2.687183 2.827331 2.354836 1.339711 0.000000 6 C 1.593209 2.523788 2.828858 2.484429 1.538398 7 N 2.676913 3.929459 4.328225 3.849357 2.644868 8 H 2.981818 4.324316 4.828404 4.421782 3.252358 9 H 3.562415 4.655859 4.816146 4.075486 2.758474 10 H 3.687922 3.929410 3.352436 2.128283 1.102704 11 H 4.072666 3.352698 2.109364 1.104144 2.102499 12 H 3.508347 2.098414 1.104307 2.098683 3.330980 13 H 2.229446 1.104097 2.108500 3.351858 3.927969 14 N 1.516164 2.494160 3.540492 4.000810 3.658865 15 O 2.357741 2.968907 4.170296 4.904139 4.763600 16 O 2.261425 3.322817 4.074247 4.174331 3.554737 17 H 1.115353 2.146833 3.255014 3.760603 3.448825 6 7 8 9 10 6 C 0.000000 7 N 1.500516 0.000000 8 H 2.125860 1.019600 0.000000 9 H 2.133507 1.018656 1.625266 0.000000 10 H 2.292937 2.875095 3.465639 2.584684 0.000000 11 H 3.489678 4.741055 5.323752 4.793947 2.431638 12 H 3.931635 5.430838 5.924693 5.894645 4.225441 13 H 3.539864 4.857073 5.181358 5.655624 5.028821 14 N 2.570858 3.188994 2.979065 4.137809 4.547185 15 O 3.704119 4.315154 4.074556 5.297271 5.710737 16 O 2.562863 2.796834 2.277158 3.623531 4.215883 17 H 2.199502 2.931392 3.338375 3.842204 4.387117 11 12 13 14 15 11 H 0.000000 12 H 2.389612 0.000000 13 H 4.217722 2.387362 0.000000 14 N 5.056569 4.409024 2.865456 0.000000 15 O 5.939382 4.845396 2.870750 1.223360 0.000000 16 O 5.155483 5.017171 3.907722 1.219422 2.218114 17 H 4.840727 4.140627 2.549428 2.156196 2.654312 16 17 16 O 0.000000 17 H 3.005991 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.409177 -0.275676 0.671204 2 6 0 0.416971 -1.521199 0.465784 3 6 0 1.660147 -1.545929 -0.040701 4 6 0 2.344891 -0.457209 -0.424993 5 6 0 1.848898 0.783583 -0.328805 6 6 0 0.499330 0.999694 0.377334 7 7 0 -0.070833 2.376969 0.549305 8 1 0 -0.852192 2.577238 -0.074356 9 1 0 0.598945 3.130699 0.404569 10 1 0 2.437777 1.656410 -0.656450 11 1 0 3.362150 -0.585605 -0.834666 12 1 0 2.152185 -2.528660 -0.148542 13 1 0 -0.058316 -2.475869 0.751680 14 7 0 -1.646410 -0.291032 -0.205023 15 8 0 -2.491369 -1.152380 -0.003194 16 8 0 -1.641870 0.645631 -0.985813 17 1 0 -0.720298 -0.221364 1.740908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580902 1.2975101 0.8853738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 515.9158730942 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.90D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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. SCF Done: E(RB3LYP) = -492.497030538 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0047 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35317 -19.34817 -14.74442 -14.54704 -10.50557 Alpha occ. eigenvalues -- -10.45901 -10.40653 -10.40346 -10.40250 -10.37382 Alpha occ. eigenvalues -- -1.42019 -1.25804 -1.11069 -1.06829 -1.01095 Alpha occ. eigenvalues -- -0.94881 -0.88304 -0.82195 -0.80026 -0.74453 Alpha occ. eigenvalues -- -0.73998 -0.72395 -0.70815 -0.70186 -0.67504 Alpha occ. eigenvalues -- -0.65724 -0.63940 -0.63195 -0.57376 -0.56271 Alpha occ. eigenvalues -- -0.55834 -0.51978 -0.50468 -0.49366 -0.48401 Alpha occ. eigenvalues -- -0.44761 Alpha virt. eigenvalues -- -0.33607 -0.26050 -0.22697 -0.14811 -0.13782 Alpha virt. eigenvalues -- -0.12302 -0.12282 -0.10245 -0.09298 -0.08889 Alpha virt. eigenvalues -- -0.08406 -0.08071 -0.06484 -0.06086 -0.05129 Alpha virt. eigenvalues -- -0.04618 -0.03630 -0.03082 -0.01543 -0.00975 Alpha virt. eigenvalues -- -0.00641 -0.00317 -0.00100 0.00683 0.00841 Alpha virt. eigenvalues -- 0.02091 0.02565 0.02787 0.03451 0.04158 Alpha virt. eigenvalues -- 0.04964 0.05253 0.05684 0.06269 0.07036 Alpha virt. eigenvalues -- 0.07564 0.07697 0.08178 0.08620 0.08830 Alpha virt. eigenvalues -- 0.10048 0.10963 0.11025 0.11713 0.12622 Alpha virt. eigenvalues -- 0.12900 0.14621 0.14904 0.15504 0.16320 Alpha virt. eigenvalues -- 0.17563 0.18271 0.19415 0.20818 0.22217 Alpha virt. eigenvalues -- 0.23462 0.23628 0.25386 0.26445 0.27246 Alpha virt. eigenvalues -- 0.29196 0.29969 0.32206 0.32524 0.34097 Alpha virt. eigenvalues -- 0.35431 0.35724 0.36694 0.37672 0.38149 Alpha virt. eigenvalues -- 0.39801 0.41042 0.41982 0.42196 0.43512 Alpha virt. eigenvalues -- 0.46111 0.46692 0.47968 0.48248 0.48383 Alpha virt. eigenvalues -- 0.50521 0.50988 0.51957 0.53108 0.54043 Alpha virt. eigenvalues -- 0.55079 0.57787 0.58618 0.59432 0.60378 Alpha virt. eigenvalues -- 0.61272 0.63217 0.64089 0.64594 0.65283 Alpha virt. eigenvalues -- 0.65972 0.67668 0.67890 0.68569 0.73439 Alpha virt. eigenvalues -- 0.76292 0.78472 0.80613 0.81311 0.82737 Alpha virt. eigenvalues -- 0.85050 0.88186 0.89043 0.89725 0.93743 Alpha virt. eigenvalues -- 0.94647 0.96393 0.98161 0.98749 1.00401 Alpha virt. eigenvalues -- 1.01567 1.03371 1.04798 1.05236 1.06140 Alpha virt. eigenvalues -- 1.06933 1.08633 1.11094 1.12416 1.12730 Alpha virt. eigenvalues -- 1.14377 1.16059 1.17130 1.19431 1.20581 Alpha virt. eigenvalues -- 1.24113 1.26234 1.29149 1.30240 1.32191 Alpha virt. eigenvalues -- 1.35294 1.36090 1.37510 1.39213 1.40376 Alpha virt. eigenvalues -- 1.42555 1.45144 1.45742 1.47846 1.49842 Alpha virt. eigenvalues -- 1.53221 1.53706 1.54681 1.56241 1.60556 Alpha virt. eigenvalues -- 1.61332 1.63548 1.65938 1.70932 1.74607 Alpha virt. eigenvalues -- 1.76794 1.79756 1.84146 1.85167 1.90346 Alpha virt. eigenvalues -- 1.94514 1.95719 2.02693 2.04831 2.07581 Alpha virt. eigenvalues -- 2.09667 2.12250 2.15612 2.23369 2.29664 Alpha virt. eigenvalues -- 2.30217 2.33187 2.36382 2.40895 2.42106 Alpha virt. eigenvalues -- 2.43608 2.48559 2.50304 2.51254 2.54453 Alpha virt. eigenvalues -- 2.56506 2.57931 2.58394 2.60545 2.64248 Alpha virt. eigenvalues -- 2.65775 2.66956 2.70860 2.74637 2.80752 Alpha virt. eigenvalues -- 2.85455 2.88495 2.91415 2.94236 2.95259 Alpha virt. eigenvalues -- 2.96867 3.01437 3.05194 3.06175 3.07716 Alpha virt. eigenvalues -- 3.13813 3.17252 3.23737 3.25385 3.26142 Alpha virt. eigenvalues -- 3.29306 3.31603 3.32345 3.34320 3.35271 Alpha virt. eigenvalues -- 3.35787 3.41859 3.42891 3.44376 3.46232 Alpha virt. eigenvalues -- 3.47533 3.51476 3.52846 3.55362 3.57013 Alpha virt. eigenvalues -- 3.58637 3.60299 3.62916 3.64024 3.67004 Alpha virt. eigenvalues -- 3.71004 3.74724 3.79335 3.82815 3.88516 Alpha virt. eigenvalues -- 3.97939 4.14912 4.18430 4.25153 4.37881 Alpha virt. eigenvalues -- 4.45275 4.49876 4.52602 4.64586 4.67187 Alpha virt. eigenvalues -- 4.69998 4.74072 4.77362 4.81843 4.84431 Alpha virt. eigenvalues -- 4.87039 4.87681 4.90917 4.95681 4.96630 Alpha virt. eigenvalues -- 5.01277 5.06166 5.12718 5.22891 5.75874 Alpha virt. eigenvalues -- 6.13733 6.55400 6.60169 6.61918 6.68125 Alpha virt. eigenvalues -- 6.75983 6.79173 6.83416 6.99479 7.08735 Alpha virt. eigenvalues -- 7.10779 23.41668 23.50040 23.72250 23.82887 Alpha virt. eigenvalues -- 23.95356 24.01647 35.33619 35.41972 49.76861 Alpha virt. eigenvalues -- 49.82453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.799606 -1.174819 0.762791 -1.036458 0.899075 -1.439335 2 C -1.174819 6.626704 -0.432810 0.678879 -0.875452 0.749859 3 C 0.762791 -0.432810 6.147118 -0.472679 0.728273 -0.936629 4 C -1.036458 0.678879 -0.472679 6.010340 -0.410402 0.692643 5 C 0.899075 -0.875452 0.728273 -0.410402 6.649130 -1.042213 6 C -1.439335 0.749859 -0.936629 0.692643 -1.042213 7.306117 7 N -0.025393 0.008676 0.023256 0.037811 0.091447 0.098675 8 H -0.036535 0.003361 -0.004563 -0.004099 -0.015580 0.059703 9 H 0.029048 0.003466 -0.001065 0.002376 -0.000294 -0.052648 10 H 0.008982 -0.004483 0.023667 -0.035225 0.440251 -0.083134 11 H -0.001650 0.020911 -0.053728 0.421325 -0.062444 0.022365 12 H 0.009033 -0.037839 0.415395 -0.063961 0.023005 0.002756 13 H -0.037427 0.408963 -0.049690 0.022731 0.002059 0.010284 14 N 0.028605 -0.004625 0.045092 -0.008648 0.070025 -0.050943 15 O -0.052058 -0.033996 0.018668 -0.000368 0.019974 0.044073 16 O -0.087153 0.065081 -0.024630 0.022262 -0.176973 0.210054 17 H 0.454333 -0.044838 0.019075 0.004892 -0.013450 -0.077013 7 8 9 10 11 12 1 C -0.025393 -0.036535 0.029048 0.008982 -0.001650 0.009033 2 C 0.008676 0.003361 0.003466 -0.004483 0.020911 -0.037839 3 C 0.023256 -0.004563 -0.001065 0.023667 -0.053728 0.415395 4 C 0.037811 -0.004099 0.002376 -0.035225 0.421325 -0.063961 5 C 0.091447 -0.015580 -0.000294 0.440251 -0.062444 0.023005 6 C 0.098675 0.059703 -0.052648 -0.083134 0.022365 0.002756 7 N 6.489324 0.340267 0.366528 -0.001007 -0.000939 0.000089 8 H 0.340267 0.372209 -0.026723 -0.000071 0.000017 -0.000001 9 H 0.366528 -0.026723 0.401632 0.003777 -0.000019 -0.000003 10 H -0.001007 -0.000071 0.003777 0.495966 -0.005486 -0.000260 11 H -0.000939 0.000017 -0.000019 -0.005486 0.500709 -0.006344 12 H 0.000089 -0.000001 -0.000003 -0.000260 -0.006344 0.515618 13 H -0.000192 -0.000010 0.000006 0.000041 -0.000211 -0.007279 14 N 0.022753 0.004913 -0.002756 -0.001238 0.000410 -0.000463 15 O -0.000507 -0.000634 -0.000056 0.000024 -0.000009 0.000004 16 O -0.071569 0.017693 0.003537 0.000437 -0.000093 0.000095 17 H 0.000779 0.000517 -0.000297 -0.000115 0.000028 -0.000139 13 14 15 16 17 1 C -0.037427 0.028605 -0.052058 -0.087153 0.454333 2 C 0.408963 -0.004625 -0.033996 0.065081 -0.044838 3 C -0.049690 0.045092 0.018668 -0.024630 0.019075 4 C 0.022731 -0.008648 -0.000368 0.022262 0.004892 5 C 0.002059 0.070025 0.019974 -0.176973 -0.013450 6 C 0.010284 -0.050943 0.044073 0.210054 -0.077013 7 N -0.000192 0.022753 -0.000507 -0.071569 0.000779 8 H -0.000010 0.004913 -0.000634 0.017693 0.000517 9 H 0.000006 -0.002756 -0.000056 0.003537 -0.000297 10 H 0.000041 -0.001238 0.000024 0.000437 -0.000115 11 H -0.000211 0.000410 -0.000009 -0.000093 0.000028 12 H -0.007279 -0.000463 0.000004 0.000095 -0.000139 13 H 0.478517 -0.007919 0.003935 -0.000942 -0.002408 14 N -0.007919 5.963984 0.489527 0.292046 -0.002364 15 O 0.003935 0.489527 7.666490 -0.051622 -0.014612 16 O -0.000942 0.292046 -0.051622 7.962114 0.002552 17 H -0.002408 -0.002364 -0.014612 0.002552 0.451142 Mulliken charges: 1 1 C -0.100645 2 C 0.042961 3 C -0.207541 4 C 0.138581 5 C -0.326434 6 C 0.485386 7 N -0.380001 8 H 0.289537 9 H 0.273493 10 H 0.157874 11 H 0.165158 12 H 0.150292 13 H 0.179543 14 N 0.161599 15 O -0.088832 16 O -0.162890 17 H 0.221918 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121273 2 C 0.222504 3 C -0.057249 4 C 0.303738 5 C -0.168559 6 C 0.485386 7 N 0.183029 14 N 0.161599 15 O -0.088832 16 O -0.162890 Electronic spatial extent (au): = 1294.5742 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6299 Y= 1.5837 Z= 1.2221 Tot= 5.9747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2934 YY= -34.7615 ZZ= -55.0085 XY= -2.4471 XZ= -5.4565 YZ= -1.5762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0611 YY= 9.5930 ZZ= -10.6540 XY= -2.4471 XZ= -5.4565 YZ= -1.5762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.7950 YYY= 30.8838 ZZZ= 1.1563 XYY= 11.7386 XXY= 2.3955 XXZ= -9.2549 XZZ= -4.9520 YZZ= -3.3909 YYZ= -2.6727 XYZ= 1.4435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -773.8248 YYYY= -407.3938 ZZZZ= -143.7366 XXXY= -25.4092 XXXZ= -42.1268 YYYX= -0.1393 YYYZ= -14.4841 ZZZX= -2.9446 ZZZY= -5.7263 XXYY= -210.5900 XXZZ= -168.7784 YYZZ= -132.7350 XXYZ= 3.6557 YYXZ= 1.6771 ZZXY= 6.7572 N-N= 5.159158730942D+02 E-N=-2.168340078589D+03 KE= 4.901989968552D+02 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 0.046146991 0.037533769 0.011719068 2 6 -0.030619926 -0.004590391 0.001692616 3 6 -0.068632022 0.003743626 0.051313686 4 6 0.065990811 0.000040380 0.006389442 5 6 -0.029879842 0.031965416 -0.089067379 6 6 0.048043724 -0.038362698 -0.035948915 7 7 -0.003635448 -0.005867148 0.085887345 8 1 -0.018721543 0.004751643 0.000601715 9 1 0.000855943 0.003788015 0.009854963 10 1 -0.014759044 0.000479129 -0.000797528 11 1 -0.007849349 -0.005118140 -0.008193858 12 1 -0.000874273 0.000695517 -0.012748419 13 1 0.010016432 -0.002537116 -0.008453813 14 7 -0.013026348 0.003497727 -0.009859786 15 8 0.029751474 0.001766962 -0.003180782 16 8 -0.016345381 -0.019879077 -0.001092326 17 1 0.003537802 -0.011907614 0.001883971 ------------------------------------------------------------------- Cartesian Forces: Max 0.089067379 RMS 0.028674835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098381979 RMS 0.019536003 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00249 0.00308 0.00362 0.00503 Eigenvalues --- 0.01455 0.01546 0.01614 0.02717 0.02850 Eigenvalues --- 0.02870 0.04167 0.05251 0.05808 0.06611 Eigenvalues --- 0.15239 0.15913 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19882 0.21990 0.22550 Eigenvalues --- 0.24178 0.24405 0.25000 0.25000 0.28200 Eigenvalues --- 0.30739 0.30828 0.32040 0.32323 0.33210 Eigenvalues --- 0.33228 0.33233 0.33385 0.44402 0.44553 Eigenvalues --- 0.53374 0.54152 0.56869 0.93910 0.95640 RFO step: Lambda=-8.11731535D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06190585 RMS(Int)= 0.00193991 Iteration 2 RMS(Cart)= 0.00197456 RMS(Int)= 0.00037888 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00037886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85095 -0.00429 0.00000 -0.01223 -0.01189 2.83906 R2 3.01073 -0.02770 0.00000 -0.06864 -0.06841 2.94231 R3 2.86513 0.01722 0.00000 0.03061 0.03061 2.89575 R4 2.10771 -0.01181 0.00000 -0.02032 -0.02032 2.08740 R5 2.53718 -0.00089 0.00000 0.00094 0.00110 2.53828 R6 2.08644 -0.01270 0.00000 -0.02122 -0.02122 2.06522 R7 2.53665 0.07512 0.00000 0.08513 0.08496 2.62160 R8 2.08684 -0.01254 0.00000 -0.02096 -0.02096 2.06587 R9 2.53169 0.03542 0.00000 0.04111 0.04075 2.57244 R10 2.08653 -0.01126 0.00000 -0.01882 -0.01882 2.06771 R11 2.90715 -0.07901 0.00000 -0.15104 -0.15128 2.75587 R12 2.08381 -0.01372 0.00000 -0.02284 -0.02284 2.06097 R13 2.83556 -0.09838 0.00000 -0.16803 -0.16803 2.66753 R14 1.92676 0.00023 0.00000 0.00031 0.00031 1.92707 R15 1.92498 -0.00074 0.00000 -0.00098 -0.00098 1.92400 R16 2.31182 -0.02967 0.00000 -0.02009 -0.02009 2.29173 R17 2.30437 -0.00006 0.00000 -0.00004 -0.00004 2.30434 A1 1.90023 0.02149 0.00000 0.04609 0.04660 1.94683 A2 1.93886 -0.01145 0.00000 -0.02515 -0.02634 1.91252 A3 1.90027 -0.00360 0.00000 -0.00483 -0.00511 1.89516 A4 1.94640 -0.00240 0.00000 0.00863 0.00910 1.95551 A5 1.87233 -0.00372 0.00000 -0.00506 -0.00555 1.86678 A6 1.90407 -0.00015 0.00000 -0.01933 -0.01951 1.88456 A7 2.18171 -0.01131 0.00000 -0.03187 -0.03143 2.15028 A8 2.02958 0.00235 0.00000 0.00649 0.00627 2.03586 A9 2.07185 0.00897 0.00000 0.02539 0.02516 2.09701 A10 2.17170 -0.02141 0.00000 -0.03726 -0.03733 2.13437 A11 2.05533 0.00813 0.00000 0.01124 0.01128 2.06660 A12 2.05616 0.01329 0.00000 0.02602 0.02605 2.08221 A13 2.14333 -0.00492 0.00000 0.00487 0.00426 2.14760 A14 2.07359 0.00353 0.00000 0.00064 0.00094 2.07453 A15 2.06625 0.00139 0.00000 -0.00549 -0.00520 2.06105 A16 2.08041 -0.00087 0.00000 0.00008 -0.00074 2.07967 A17 2.11069 0.00634 0.00000 0.01718 0.01745 2.12814 A18 2.08710 -0.00503 0.00000 -0.01501 -0.01474 2.07237 A19 2.06287 0.01867 0.00000 0.02660 0.02633 2.08920 A20 2.09086 -0.01254 0.00000 -0.01744 -0.01806 2.07281 A21 2.11167 -0.00503 0.00000 0.00047 0.00008 2.11174 A22 1.98381 -0.00006 0.00000 0.00679 0.00680 1.99061 A23 1.99657 -0.01101 0.00000 -0.02465 -0.02465 1.97193 A24 1.84588 0.01370 0.00000 0.05100 0.05101 1.89690 A25 2.06622 -0.01633 0.00000 -0.03329 -0.03381 2.03241 A26 1.93823 0.03770 0.00000 0.07939 0.07888 2.01711 A27 2.27710 -0.02095 0.00000 -0.04293 -0.04344 2.23366 D1 -0.13129 0.00430 0.00000 0.01450 0.01391 -0.11737 D2 3.02019 0.00312 0.00000 0.01357 0.01328 3.03347 D3 2.01871 0.00843 0.00000 0.04030 0.03960 2.05832 D4 -1.11299 0.00724 0.00000 0.03936 0.03897 -1.07403 D5 -2.16729 -0.00117 0.00000 -0.00233 -0.00293 -2.17022 D6 0.98419 -0.00235 0.00000 -0.00327 -0.00357 0.98063 D7 0.23154 -0.00259 0.00000 -0.02701 -0.02764 0.20390 D8 -3.10949 0.00295 0.00000 0.02652 0.02616 -3.08332 D9 -1.91394 -0.00139 0.00000 -0.03283 -0.03359 -1.94752 D10 1.02822 0.00414 0.00000 0.02070 0.02022 1.04843 D11 2.28532 0.00251 0.00000 -0.01105 -0.01153 2.27378 D12 -1.05571 0.00804 0.00000 0.04248 0.04227 -1.01344 D13 1.12808 -0.01281 0.00000 -0.05170 -0.05153 1.07654 D14 -2.06846 -0.00650 0.00000 0.00041 0.00057 -2.06789 D15 -3.03186 0.00502 0.00000 -0.00429 -0.00414 -3.03600 D16 0.05479 0.01133 0.00000 0.04782 0.04797 0.10275 D17 -0.96685 -0.00112 0.00000 -0.01756 -0.01787 -0.98472 D18 2.11980 0.00519 0.00000 0.03454 0.03424 2.15403 D19 0.01024 0.00076 0.00000 0.00377 0.00342 0.01366 D20 -3.13103 -0.00017 0.00000 0.00256 0.00257 -3.12846 D21 -3.14145 0.00193 0.00000 0.00462 0.00396 -3.13749 D22 0.00045 0.00100 0.00000 0.00341 0.00311 0.00357 D23 0.00960 -0.00069 0.00000 0.00244 0.00266 0.01225 D24 -3.13629 0.00074 0.00000 0.00796 0.00817 -3.12812 D25 -3.13231 0.00024 0.00000 0.00365 0.00351 -3.12880 D26 0.00498 0.00167 0.00000 0.00917 0.00902 0.01401 D27 0.11027 -0.00435 0.00000 -0.02753 -0.02745 0.08282 D28 -3.13882 0.00011 0.00000 -0.00422 -0.00429 3.14007 D29 -3.02705 -0.00578 0.00000 -0.03304 -0.03294 -3.05998 D30 0.00705 -0.00132 0.00000 -0.00973 -0.00978 -0.00273 D31 -0.23884 0.00705 0.00000 0.04313 0.04291 -0.19593 D32 3.10467 0.00230 0.00000 -0.00898 -0.01006 3.09462 D33 3.00878 0.00194 0.00000 0.01814 0.01851 3.02729 D34 0.06910 -0.00281 0.00000 -0.03397 -0.03446 0.03465 D35 -1.09169 0.00737 0.00000 0.05297 0.05319 -1.03850 D36 3.06870 -0.00240 0.00000 -0.00201 -0.00177 3.06693 D37 1.84478 0.01578 0.00000 0.11097 0.11073 1.95551 D38 -0.27801 0.00600 0.00000 0.05600 0.05577 -0.22225 Item Value Threshold Converged? Maximum Force 0.098382 0.000450 NO RMS Force 0.019536 0.000300 NO Maximum Displacement 0.208381 0.001800 NO RMS Displacement 0.062208 0.001200 NO Predicted change in Energy=-4.190700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062340 0.001667 -0.003528 2 6 0 -0.012837 -0.005228 1.496941 3 6 0 1.072859 -0.004456 2.287793 4 6 0 2.362243 0.018865 1.776396 5 6 0 2.631243 0.056667 0.442500 6 6 0 1.526726 0.179186 -0.501852 7 7 0 1.764598 0.278651 -1.889702 8 1 0 1.453264 -0.532259 -2.423939 9 1 0 2.740828 0.461530 -2.113620 10 1 0 3.652516 0.075933 0.060295 11 1 0 3.206684 0.005312 2.472082 12 1 0 0.927192 -0.022417 3.371110 13 1 0 -1.012854 -0.020118 1.937519 14 7 0 -0.582426 -1.274009 -0.555854 15 8 0 -1.759325 -1.434064 -0.310886 16 8 0 0.157352 -2.004057 -1.193586 17 1 0 -0.513367 0.865557 -0.380890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502367 0.000000 3 C 2.504265 1.343199 0.000000 4 C 2.908260 2.391585 1.387292 0.000000 5 C 2.607916 2.847250 2.416071 1.361275 0.000000 6 C 1.557005 2.529710 2.832285 2.431914 1.458345 7 N 2.555789 3.835259 4.243833 3.723566 2.497902 8 H 2.842206 4.219065 4.756438 4.332758 3.154511 9 H 3.440677 4.564721 4.729873 3.933383 2.590303 10 H 3.591511 3.937683 3.409228 2.147805 1.090620 11 H 4.001944 3.363975 2.141790 1.094186 2.110207 12 H 3.483781 2.096774 1.093214 2.145736 3.389218 13 H 2.219049 1.092870 2.114979 3.379165 3.939596 14 N 1.532363 2.479557 3.526765 3.972655 3.618712 15 O 2.339713 2.891372 4.100998 4.843044 4.697548 16 O 2.334137 3.356072 4.117835 4.215988 3.611578 17 H 1.104603 2.129565 3.224114 3.693224 3.349753 6 7 8 9 10 6 C 0.000000 7 N 1.411596 0.000000 8 H 2.050846 1.019762 0.000000 9 H 2.037537 1.018140 1.655818 0.000000 10 H 2.201285 2.721731 3.373133 2.388675 0.000000 11 H 3.420055 4.602117 5.228239 4.631826 2.453664 12 H 3.924273 5.335544 5.841171 5.797046 4.289354 13 H 3.526998 4.738261 5.036500 5.543810 5.029798 14 N 2.561877 3.114230 2.860764 4.059895 4.487396 15 O 3.665675 4.224227 3.949554 5.205238 5.630799 16 O 2.668376 2.877252 2.315026 3.687808 4.256143 17 H 2.155856 2.794655 3.161578 3.708824 4.262949 11 12 13 14 15 11 H 0.000000 12 H 2.450531 0.000000 13 H 4.253340 2.412253 0.000000 14 N 5.016215 4.389360 2.823901 0.000000 15 O 5.871794 4.771501 2.758947 1.212732 0.000000 16 O 5.174274 5.035474 3.887057 1.219403 2.185795 17 H 4.766367 4.115971 2.531586 2.147819 2.616404 16 17 16 O 0.000000 17 H 3.056963 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.365847 -0.233593 0.659353 2 6 0 0.365333 -1.530199 0.456142 3 6 0 1.601648 -1.603781 -0.063759 4 6 0 2.314324 -0.475706 -0.443388 5 6 0 1.829264 0.789052 -0.308587 6 6 0 0.546075 0.990990 0.354298 7 7 0 0.033207 2.289094 0.565238 8 1 0 -0.800307 2.500822 0.017206 9 1 0 0.723431 3.020165 0.404815 10 1 0 2.406103 1.663505 -0.611972 11 1 0 3.312834 -0.601506 -0.872803 12 1 0 2.055505 -2.590474 -0.188525 13 1 0 -0.162996 -2.441615 0.746921 14 7 0 -1.642243 -0.225493 -0.188518 15 8 0 -2.463883 -1.080979 0.064005 16 8 0 -1.705462 0.648732 -1.036267 17 1 0 -0.661340 -0.158715 1.721062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035084 1.3100336 0.9048844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.9445534913 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.57D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999921 -0.001031 -0.006453 0.010771 Ang= -1.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.540337907 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0043 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 0.035658650 0.023173720 0.007398274 2 6 -0.015894816 -0.004086423 -0.000189148 3 6 -0.030896586 0.003378475 0.023942860 4 6 0.032527332 -0.000319583 0.001720239 5 6 -0.025561633 0.026061357 -0.041342174 6 6 0.022705293 -0.028044662 -0.025085058 7 7 0.005682586 -0.008598562 0.055144584 8 1 -0.015729390 0.007078207 -0.003612506 9 1 -0.000628375 0.000485872 0.001950461 10 1 -0.005501289 -0.000180069 0.001789009 11 1 -0.004596169 -0.004010068 -0.003345999 12 1 0.001499234 0.000800089 -0.006481202 13 1 0.004756699 -0.002816276 -0.004565448 14 7 -0.010480363 -0.006511996 -0.007400491 15 8 0.011589104 0.002794140 -0.000205463 16 8 -0.004989939 -0.001521927 0.000754683 17 1 -0.000140337 -0.007682294 -0.000472622 ------------------------------------------------------------------- Cartesian Forces: Max 0.055144584 RMS 0.016439227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054454738 RMS 0.010017217 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.33D-02 DEPred=-4.19D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0749D+00 Trust test= 1.03D+00 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00291 0.00357 0.00477 Eigenvalues --- 0.01433 0.01561 0.01616 0.02708 0.02850 Eigenvalues --- 0.02871 0.03912 0.04953 0.06025 0.06477 Eigenvalues --- 0.15848 0.15933 0.15996 0.16000 0.16000 Eigenvalues --- 0.16018 0.16387 0.19558 0.21720 0.22023 Eigenvalues --- 0.23135 0.24549 0.24961 0.25591 0.29455 Eigenvalues --- 0.30765 0.30926 0.31021 0.32063 0.33205 Eigenvalues --- 0.33229 0.33247 0.33495 0.44406 0.44553 Eigenvalues --- 0.53783 0.54382 0.56846 0.93884 0.95691 RFO step: Lambda=-1.84639773D-02 EMin= 2.29938833D-03 Quartic linear search produced a step of 0.85702. Iteration 1 RMS(Cart)= 0.10397289 RMS(Int)= 0.03253043 Iteration 2 RMS(Cart)= 0.03541248 RMS(Int)= 0.00467916 Iteration 3 RMS(Cart)= 0.00315345 RMS(Int)= 0.00334944 Iteration 4 RMS(Cart)= 0.00000838 RMS(Int)= 0.00334944 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00334944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83906 -0.00241 -0.01019 -0.00428 -0.01392 2.82514 R2 2.94231 -0.01966 -0.05863 -0.05297 -0.11163 2.83069 R3 2.89575 0.00846 0.02624 0.00695 0.03318 2.92893 R4 2.08740 -0.00577 -0.01741 -0.00455 -0.02196 2.06543 R5 2.53828 -0.00021 0.00094 0.00018 0.00172 2.53999 R6 2.06522 -0.00615 -0.01818 -0.00458 -0.02276 2.04246 R7 2.62160 0.03174 0.07281 0.00777 0.08064 2.70224 R8 2.06587 -0.00664 -0.01797 -0.00739 -0.02535 2.04052 R9 2.57244 0.01397 0.03492 0.00118 0.03558 2.60802 R10 2.06771 -0.00562 -0.01613 -0.00492 -0.02104 2.04667 R11 2.75587 -0.04178 -0.12965 -0.04857 -0.17890 2.57698 R12 2.06097 -0.00578 -0.01957 -0.00051 -0.02008 2.04090 R13 2.66753 -0.05445 -0.14401 -0.07139 -0.21540 2.45213 R14 1.92707 0.00107 0.00026 0.00379 0.00405 1.93112 R15 1.92400 -0.00094 -0.00084 -0.00251 -0.00334 1.92066 R16 2.29173 -0.01166 -0.01721 -0.00095 -0.01816 2.27357 R17 2.30434 -0.00251 -0.00003 -0.00460 -0.00463 2.29971 A1 1.94683 0.01235 0.03994 0.02985 0.06895 2.01578 A2 1.91252 -0.00534 -0.02258 -0.00343 -0.02805 1.88446 A3 1.89516 -0.00144 -0.00438 0.01837 0.01240 1.90756 A4 1.95551 -0.00307 0.00780 -0.03016 -0.02058 1.93493 A5 1.86678 -0.00061 -0.00476 0.02689 0.01917 1.88595 A6 1.88456 -0.00218 -0.01672 -0.04181 -0.05892 1.82564 A7 2.15028 -0.00618 -0.02694 -0.00995 -0.03680 2.11348 A8 2.03586 0.00076 0.00538 -0.00327 0.00204 2.03790 A9 2.09701 0.00543 0.02157 0.01330 0.03479 2.13181 A10 2.13437 -0.01107 -0.03199 -0.01316 -0.04552 2.08885 A11 2.06660 0.00618 0.00966 0.02513 0.03497 2.10158 A12 2.08221 0.00489 0.02233 -0.01197 0.01054 2.09275 A13 2.14760 -0.00332 0.00365 -0.00721 -0.00519 2.14241 A14 2.07453 0.00120 0.00080 -0.00600 -0.00450 2.07003 A15 2.06105 0.00212 -0.00445 0.01319 0.00943 2.07048 A16 2.07967 0.00211 -0.00064 0.02330 0.01934 2.09902 A17 2.12814 -0.00067 0.01495 -0.03368 -0.01838 2.10976 A18 2.07237 -0.00118 -0.01263 0.01422 0.00198 2.07434 A19 2.08920 0.00719 0.02257 -0.00386 0.01552 2.10472 A20 2.07281 -0.00966 -0.01547 -0.02748 -0.04387 2.02894 A21 2.11174 0.00311 0.00006 0.03657 0.03626 2.14800 A22 1.99061 0.00537 0.00583 0.08523 0.08061 2.07123 A23 1.97193 -0.00001 -0.02112 0.08231 0.05058 2.02251 A24 1.89690 0.00553 0.04372 0.04319 0.07337 1.97027 A25 2.03241 -0.00686 -0.02897 0.00125 -0.03771 1.99471 A26 2.01711 0.00877 0.06760 -0.04992 0.00772 2.02483 A27 2.23366 -0.00190 -0.03723 0.04785 0.00026 2.23391 D1 -0.11737 0.00378 0.01192 0.07567 0.08634 -0.03104 D2 3.03347 0.00329 0.01138 0.06480 0.07630 3.10977 D3 2.05832 0.00467 0.03394 0.05545 0.08733 2.14565 D4 -1.07403 0.00418 0.03339 0.04458 0.07729 -0.99673 D5 -2.17022 -0.00181 -0.00251 0.01384 0.00885 -2.16137 D6 0.98063 -0.00230 -0.00306 0.00296 -0.00119 0.97944 D7 0.20390 -0.00427 -0.02369 -0.10833 -0.13492 0.06898 D8 -3.08332 0.00092 0.02242 -0.06512 -0.04671 -3.13004 D9 -1.94752 -0.00421 -0.02879 -0.10378 -0.13376 -2.08128 D10 1.04843 0.00098 0.01732 -0.06058 -0.04555 1.00289 D11 2.27378 0.00055 -0.00988 -0.05269 -0.06295 2.21084 D12 -1.01344 0.00574 0.03623 -0.00948 0.02526 -0.98818 D13 1.07654 -0.00614 -0.04417 0.09124 0.04740 1.12395 D14 -2.06789 -0.00516 0.00049 -0.19063 -0.18811 -2.25600 D15 -3.03600 0.00371 -0.00355 0.10589 0.10098 -2.93502 D16 0.10275 0.00469 0.04111 -0.17598 -0.13454 -0.03179 D17 -0.98472 -0.00017 -0.01532 0.09522 0.07839 -0.90633 D18 2.15403 0.00080 0.02934 -0.18665 -0.15713 1.99691 D19 0.01366 -0.00070 0.00293 -0.02264 -0.01961 -0.00595 D20 -3.12846 -0.00048 0.00220 -0.01808 -0.01509 3.13963 D21 -3.13749 -0.00022 0.00340 -0.01149 -0.00922 3.13647 D22 0.00357 0.00000 0.00267 -0.00693 -0.00470 -0.00113 D23 0.01225 -0.00015 0.00228 -0.00658 -0.00293 0.00933 D24 -3.12812 0.00137 0.00700 0.01355 0.02076 -3.10737 D25 -3.12880 -0.00038 0.00301 -0.01119 -0.00743 -3.13623 D26 0.01401 0.00114 0.00773 0.00894 0.01626 0.03026 D27 0.08282 -0.00269 -0.02353 -0.02960 -0.05323 0.02959 D28 3.14007 0.00081 -0.00368 0.02487 0.01907 -3.12404 D29 -3.05998 -0.00420 -0.02823 -0.04960 -0.07693 -3.13691 D30 -0.00273 -0.00070 -0.00838 0.00487 -0.00463 -0.00736 D31 -0.19593 0.00545 0.03677 0.09145 0.12686 -0.06907 D32 3.09462 0.00122 -0.00862 0.05281 0.03937 3.13399 D33 3.02729 0.00205 0.01586 0.04110 0.05703 3.08432 D34 0.03465 -0.00218 -0.02953 0.00245 -0.03046 0.00419 D35 -1.03850 0.01064 0.04559 0.32231 0.37214 -0.66636 D36 3.06693 -0.00137 -0.00152 0.12366 0.11882 -3.09744 D37 1.95551 0.01623 0.09490 0.36251 0.46073 2.41624 D38 -0.22225 0.00422 0.04779 0.16386 0.20741 -0.01484 Item Value Threshold Converged? Maximum Force 0.054455 0.000450 NO RMS Force 0.010017 0.000300 NO Maximum Displacement 0.566307 0.001800 NO RMS Displacement 0.120044 0.001200 NO Predicted change in Energy=-3.357902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164578 -0.007807 0.018723 2 6 0 -0.007182 -0.045029 1.503357 3 6 0 1.054554 0.000381 2.326325 4 6 0 2.372822 0.078360 1.777788 5 6 0 2.615120 0.120826 0.419786 6 6 0 1.576518 0.123734 -0.463906 7 7 0 1.741332 0.170894 -1.750144 8 1 0 1.153588 -0.419731 -2.341760 9 1 0 2.703956 0.219886 -2.072578 10 1 0 3.624437 0.163390 0.037873 11 1 0 3.217269 0.081563 2.455946 12 1 0 0.917652 -0.025377 3.397100 13 1 0 -1.020218 -0.108953 1.874647 14 7 0 -0.504944 -1.274680 -0.572065 15 8 0 -1.696145 -1.325700 -0.411010 16 8 0 0.176135 -1.930213 -1.338471 17 1 0 -0.412435 0.825216 -0.390830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495000 0.000000 3 C 2.473287 1.344107 0.000000 4 C 2.824549 2.398950 1.429966 0.000000 5 C 2.486473 2.842200 2.466731 1.380102 0.000000 6 C 1.497934 2.531148 2.841311 2.379360 1.363677 7 N 2.376337 3.699891 4.137431 3.585198 2.339788 8 H 2.592238 4.033945 4.687997 4.324963 3.170869 9 H 3.297548 4.495304 4.703090 3.867170 2.495913 10 H 3.464144 3.921701 3.444979 2.145012 1.079995 11 H 3.907297 3.364601 2.168116 1.083051 2.123694 12 H 3.461337 2.107597 1.079798 2.179553 3.430331 13 H 2.204184 1.080825 2.126182 3.399587 3.922384 14 N 1.549922 2.463165 3.529657 3.953994 3.558933 15 O 2.320302 2.856136 4.100956 4.828945 4.622733 16 O 2.353243 3.415188 4.234328 4.309393 3.639625 17 H 1.092980 2.123558 3.196145 3.608096 3.212374 6 7 8 9 10 6 C 0.000000 7 N 1.297611 0.000000 8 H 2.000139 1.021906 0.000000 9 H 1.966771 1.016370 1.698591 0.000000 10 H 2.108869 2.596756 3.479623 2.303146 0.000000 11 H 3.349535 4.458426 5.246719 4.559623 2.453479 12 H 3.919656 5.216425 5.757229 5.759202 4.318185 13 H 3.502286 4.565477 4.753956 5.436745 5.002072 14 N 2.509929 2.919471 2.571670 3.844777 4.414958 15 O 3.579661 3.981121 3.559431 4.950811 5.543236 16 O 2.635267 2.652163 2.059990 3.398782 4.262426 17 H 2.110296 2.629560 2.794360 3.592574 4.113165 11 12 13 14 15 11 H 0.000000 12 H 2.487056 0.000000 13 H 4.281414 2.465804 0.000000 14 N 4.986294 4.397591 2.758772 0.000000 15 O 5.860159 4.798382 2.676112 1.203121 0.000000 16 O 5.262446 5.157894 3.882315 1.216952 2.175098 17 H 4.672463 4.103785 2.524769 2.109732 2.504947 16 17 16 O 0.000000 17 H 2.972680 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.278401 -0.261013 0.598099 2 6 0 0.473712 -1.531924 0.365428 3 6 0 1.732230 -1.517322 -0.106318 4 6 0 2.364316 -0.268463 -0.398931 5 6 0 1.739674 0.947299 -0.208069 6 6 0 0.479557 0.998625 0.310667 7 7 0 -0.155081 2.110849 0.520395 8 1 0 -1.148125 2.160744 0.284458 9 1 0 0.350153 2.960977 0.285811 10 1 0 2.239861 1.872214 -0.454512 11 1 0 3.366871 -0.278150 -0.808549 12 1 0 2.265906 -2.441888 -0.268584 13 1 0 -0.043573 -2.452651 0.595347 14 7 0 -1.585823 -0.320176 -0.232204 15 8 0 -2.349611 -1.185142 0.108327 16 8 0 -1.812592 0.643360 -0.940119 17 1 0 -0.613658 -0.224911 1.637765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1519660 1.3365791 0.9224466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 528.8522758175 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.82D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999223 -0.015018 -0.002477 -0.036343 Ang= -4.52 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. SCF Done: E(RB3LYP) = -492.559405122 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0032 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 0.004852459 0.001200546 0.020289936 2 6 0.001173280 0.000873867 0.001210241 3 6 -0.005235993 0.002162520 -0.001854019 4 6 0.005079178 -0.000331202 -0.008052392 5 6 0.022519036 0.012661870 0.031512542 6 6 -0.029519441 -0.011797402 0.002029852 7 7 0.021268176 -0.007545237 -0.031436750 8 1 -0.004234631 0.011622405 -0.000110350 9 1 -0.001408987 0.001143702 -0.003338725 10 1 0.003218527 0.000128839 0.001390119 11 1 0.000736097 -0.001413447 0.000471518 12 1 0.000763649 0.000092706 0.001588513 13 1 -0.001392607 -0.001893827 -0.000172424 14 7 -0.009413478 0.021526047 -0.029691550 15 8 -0.002567636 -0.011009327 0.010687525 16 8 -0.002724923 -0.015652245 0.006623528 17 1 -0.003112708 -0.001769816 -0.001147566 ------------------------------------------------------------------- Cartesian Forces: Max 0.031512542 RMS 0.011645483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037064482 RMS 0.008077064 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.91D-02 DEPred=-3.36D-02 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-01 DXNew= 8.4853D-01 2.5946D+00 Trust test= 5.68D-01 RLast= 8.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00269 0.00356 0.00433 0.00804 Eigenvalues --- 0.01389 0.01576 0.01596 0.02263 0.02694 Eigenvalues --- 0.02850 0.02874 0.04549 0.06029 0.06691 Eigenvalues --- 0.15676 0.15996 0.15999 0.16000 0.16003 Eigenvalues --- 0.16123 0.17210 0.20019 0.22026 0.22456 Eigenvalues --- 0.24560 0.24920 0.24989 0.28481 0.29627 Eigenvalues --- 0.29924 0.30893 0.32042 0.33174 0.33224 Eigenvalues --- 0.33235 0.33438 0.41422 0.44543 0.44639 Eigenvalues --- 0.52450 0.54320 0.57053 0.93869 0.95705 RFO step: Lambda=-2.64449942D-02 EMin= 2.30166739D-03 Quartic linear search produced a step of -0.18548. Iteration 1 RMS(Cart)= 0.09098920 RMS(Int)= 0.02050450 Iteration 2 RMS(Cart)= 0.02112805 RMS(Int)= 0.00662745 Iteration 3 RMS(Cart)= 0.00078678 RMS(Int)= 0.00657678 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00657678 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00657678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82514 0.00142 0.00258 -0.00361 -0.00104 2.82410 R2 2.83069 0.01598 0.02070 -0.00560 0.01545 2.84614 R3 2.92893 0.01527 -0.00615 0.04372 0.03756 2.96649 R4 2.06543 0.00072 0.00407 -0.00669 -0.00261 2.06282 R5 2.53999 -0.00018 -0.00032 0.00035 -0.00030 2.53969 R6 2.04246 0.00136 0.00422 -0.00577 -0.00154 2.04092 R7 2.70224 0.00336 -0.01496 0.03149 0.01619 2.71844 R8 2.04052 0.00148 0.00470 -0.00671 -0.00201 2.03852 R9 2.60802 -0.00833 -0.00660 0.00266 -0.00396 2.60406 R10 2.04667 0.00086 0.00390 -0.00614 -0.00224 2.04443 R11 2.57698 0.03706 0.03318 0.01298 0.04649 2.62347 R12 2.04090 0.00252 0.00372 -0.00223 0.00149 2.04238 R13 2.45213 0.03675 0.03995 -0.00995 0.03001 2.48214 R14 1.93112 -0.00422 -0.00075 -0.00437 -0.00512 1.92600 R15 1.92066 -0.00022 0.00062 -0.00172 -0.00110 1.91956 R16 2.27357 0.00444 0.00337 -0.00254 0.00083 2.27439 R17 2.29971 0.00274 0.00086 -0.00018 0.00068 2.30038 A1 2.01578 -0.00220 -0.01279 0.02552 0.01330 2.02908 A2 1.88446 -0.00672 0.00520 -0.02723 -0.02273 1.86173 A3 1.90756 0.00120 -0.00230 -0.00354 -0.00666 1.90090 A4 1.93493 0.01238 0.00382 0.04291 0.04630 1.98123 A5 1.88595 -0.00028 -0.00356 0.01185 0.00935 1.89530 A6 1.82564 -0.00469 0.01093 -0.05836 -0.04770 1.77794 A7 2.11348 0.00474 0.00682 -0.00512 0.00166 2.11514 A8 2.03790 -0.00303 -0.00038 -0.00674 -0.00710 2.03080 A9 2.13181 -0.00171 -0.00645 0.01187 0.00544 2.13724 A10 2.08885 0.00411 0.00844 -0.00742 0.00064 2.08949 A11 2.10158 -0.00107 -0.00649 0.01271 0.00641 2.10799 A12 2.09275 -0.00303 -0.00196 -0.00528 -0.00705 2.08571 A13 2.14241 0.00109 0.00096 0.00104 0.00200 2.14441 A14 2.07003 -0.00050 0.00083 -0.00344 -0.00258 2.06745 A15 2.07048 -0.00057 -0.00175 0.00232 0.00059 2.07108 A16 2.09902 0.00011 -0.00359 0.00745 0.00447 2.10349 A17 2.10976 -0.00255 0.00341 -0.01729 -0.01423 2.09553 A18 2.07434 0.00245 -0.00037 0.01032 0.00961 2.08395 A19 2.10472 -0.00775 -0.00288 -0.01559 -0.02010 2.08463 A20 2.02894 0.01250 0.00814 0.01607 0.02083 2.04978 A21 2.14800 -0.00455 -0.00672 0.00767 -0.00221 2.14579 A22 2.07123 0.00353 -0.01495 0.07111 0.04805 2.11927 A23 2.02251 0.00605 -0.00938 0.06845 0.05091 2.07342 A24 1.97027 -0.00118 -0.01361 0.05421 0.03161 2.00188 A25 1.99471 0.00025 0.00699 0.01951 -0.00615 1.98856 A26 2.02483 0.01598 -0.00143 0.07161 0.03758 2.06241 A27 2.23391 -0.01065 -0.00005 0.01104 -0.02250 2.21141 D1 -0.03104 -0.00157 -0.01601 0.03937 0.02392 -0.00711 D2 3.10977 -0.00157 -0.01415 0.04142 0.02753 3.13730 D3 2.14565 0.00782 -0.01620 0.09277 0.07681 2.22246 D4 -0.99673 0.00782 -0.01434 0.09481 0.08042 -0.91631 D5 -2.16137 -0.00057 -0.00164 0.00837 0.00726 -2.15411 D6 0.97944 -0.00057 0.00022 0.01042 0.01086 0.99030 D7 0.06898 -0.00099 0.02502 -0.09254 -0.06661 0.00237 D8 -3.13004 0.00255 0.00866 0.06161 0.07137 -3.05867 D9 -2.08128 -0.00038 0.02481 -0.11058 -0.08575 -2.16703 D10 1.00289 0.00315 0.00845 0.04357 0.05223 1.05512 D11 2.21084 -0.00117 0.01168 -0.07026 -0.05854 2.15229 D12 -0.98818 0.00237 -0.00469 0.08389 0.07943 -0.90875 D13 1.12395 -0.01231 -0.00879 -0.25435 -0.26073 0.86322 D14 -2.25600 0.00791 0.03489 0.14790 0.18068 -2.07532 D15 -2.93502 -0.01135 -0.01873 -0.21149 -0.22750 3.12066 D16 -0.03179 0.00887 0.02495 0.19075 0.21390 0.18211 D17 -0.90633 -0.00834 -0.01454 -0.20937 -0.22226 -1.12859 D18 1.99691 0.01188 0.02914 0.19287 0.21915 2.21605 D19 -0.00595 0.00151 0.00364 0.00180 0.00550 -0.00044 D20 3.13963 0.00073 0.00280 0.00087 0.00351 -3.14004 D21 3.13647 0.00151 0.00171 -0.00035 0.00168 3.13815 D22 -0.00113 0.00073 0.00087 -0.00128 -0.00031 -0.00145 D23 0.00933 0.00032 0.00054 0.00426 0.00449 0.01382 D24 -3.10737 -0.00026 -0.00385 0.00781 0.00383 -3.10354 D25 -3.13623 0.00110 0.00138 0.00523 0.00649 -3.12974 D26 0.03026 0.00052 -0.00302 0.00878 0.00582 0.03609 D27 0.02959 -0.00236 0.00987 -0.05820 -0.04833 -0.01874 D28 -3.12404 -0.00107 -0.00354 -0.01062 -0.01393 -3.13797 D29 -3.13691 -0.00178 0.01427 -0.06182 -0.04770 3.09857 D30 -0.00736 -0.00049 0.00086 -0.01424 -0.01330 -0.02066 D31 -0.06907 0.00267 -0.02353 0.10317 0.07916 0.01009 D32 3.13399 -0.00168 -0.00730 -0.06203 -0.06750 3.06649 D33 3.08432 0.00144 -0.01058 0.05673 0.04515 3.12947 D34 0.00419 -0.00291 0.00565 -0.10847 -0.10151 -0.09732 D35 -0.66636 0.00822 -0.06902 0.28662 0.21850 -0.44786 D36 -3.09744 -0.00304 -0.02204 -0.00447 -0.02891 -3.12635 D37 2.41624 0.01175 -0.08545 0.44415 0.36109 2.77734 D38 -0.01484 0.00049 -0.03847 0.15305 0.11368 0.09884 Item Value Threshold Converged? Maximum Force 0.037064 0.000450 NO RMS Force 0.008077 0.000300 NO Maximum Displacement 0.505682 0.001800 NO RMS Displacement 0.103979 0.001200 NO Predicted change in Energy=-2.304856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191585 -0.028387 -0.014355 2 6 0 -0.009732 -0.056652 1.466204 3 6 0 1.033794 -0.005688 2.311573 4 6 0 2.371513 0.077103 1.789040 5 6 0 2.645593 0.123592 0.439364 6 6 0 1.616862 0.069142 -0.491264 7 7 0 1.815647 0.192074 -1.783792 8 1 0 1.136222 -0.152135 -2.461038 9 1 0 2.769363 0.246055 -2.129247 10 1 0 3.668824 0.182181 0.096351 11 1 0 3.198212 0.080925 2.486885 12 1 0 0.880933 -0.027953 3.379191 13 1 0 -1.031448 -0.122425 1.809989 14 7 0 -0.580853 -1.264328 -0.597501 15 8 0 -1.713824 -1.362390 -0.203405 16 8 0 0.057574 -2.111335 -1.194855 17 1 0 -0.373228 0.806982 -0.432362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494451 0.000000 3 C 2.473818 1.343946 0.000000 4 C 2.831157 2.406749 1.438536 0.000000 5 C 2.500223 2.852655 2.473818 1.378009 0.000000 6 C 1.506111 2.548198 2.863820 2.401947 1.388279 7 N 2.411864 3.735819 4.174017 3.617642 2.374009 8 H 2.625625 4.092133 4.775955 4.431891 3.281242 9 H 3.345598 4.554368 4.774563 3.942056 2.574505 10 H 3.485368 3.932596 3.447592 2.135241 1.080784 11 H 3.912539 3.369216 2.173233 1.081866 2.121215 12 H 3.462855 2.110362 1.078736 2.182074 3.432139 13 H 2.198383 1.080008 2.128482 3.408869 3.931891 14 N 1.569800 2.458362 3.557242 4.026348 3.662153 15 O 2.333642 2.719647 3.964235 4.767804 4.650356 16 O 2.397960 3.362661 4.204972 4.364310 3.789909 17 H 1.091597 2.117202 3.188937 3.605683 3.215619 6 7 8 9 10 6 C 0.000000 7 N 1.313490 0.000000 8 H 2.039604 1.019196 0.000000 9 H 2.010608 1.015789 1.713415 0.000000 10 H 2.137433 2.639943 3.614703 2.401332 0.000000 11 H 3.371970 4.490269 5.365450 4.638950 2.438521 12 H 3.940996 5.251523 5.847125 5.829592 4.312022 13 H 3.513689 4.595664 4.789713 5.486303 5.012175 14 N 2.572816 3.044931 2.767325 3.981388 4.542420 15 O 3.636704 4.167871 3.832021 5.137600 5.607892 16 O 2.771444 2.956918 2.570052 3.712705 4.468619 17 H 2.123284 2.644929 2.704417 3.615237 4.124088 11 12 13 14 15 11 H 0.000000 12 H 2.485527 0.000000 13 H 4.288305 2.475585 0.000000 14 N 5.060087 4.413562 2.702404 0.000000 15 O 5.783504 4.620442 2.461079 1.203558 0.000000 16 O 5.312703 5.093162 3.764415 1.217309 2.163734 17 H 4.669512 4.098533 2.514993 2.088230 2.560428 16 17 16 O 0.000000 17 H 3.046894 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.292452 -0.151651 0.608471 2 6 0 0.297996 -1.510281 0.411290 3 6 0 1.541455 -1.664918 -0.074600 4 6 0 2.323815 -0.506332 -0.413683 5 6 0 1.862686 0.781748 -0.249002 6 6 0 0.585583 1.015996 0.242378 7 7 0 0.127432 2.220693 0.495475 8 1 0 -0.872892 2.408330 0.549366 9 1 0 0.696969 3.023515 0.244612 10 1 0 2.488089 1.619816 -0.522143 11 1 0 3.308426 -0.654942 -0.836637 12 1 0 1.960620 -2.648831 -0.215617 13 1 0 -0.328775 -2.348659 0.677182 14 7 0 -1.676854 -0.150581 -0.131597 15 8 0 -2.375495 -1.092742 0.138189 16 8 0 -1.840188 0.638765 -1.043790 17 1 0 -0.595524 -0.045573 1.651773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598350 1.3167187 0.9068146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 523.6912658520 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.75D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998882 0.019234 -0.005522 0.042819 Ang= 5.42 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. SCF Done: E(RB3LYP) = -492.568293134 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0036 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 -0.002404724 0.002599039 0.000094525 2 6 0.004268407 0.000110979 0.002088724 3 6 -0.000348561 0.001948552 -0.005637550 4 6 -0.001617142 -0.001870937 -0.008604739 5 6 0.009930313 0.002414307 0.017516794 6 6 -0.018149920 0.001476292 -0.004279323 7 7 0.007786272 -0.010890718 -0.009785663 8 1 0.000430733 0.005830905 0.003309580 9 1 -0.001587026 0.000585295 -0.000651083 10 1 0.001814590 0.000371441 -0.000388694 11 1 0.001343436 0.000462548 0.000735544 12 1 -0.000138263 0.000244497 0.002137155 13 1 -0.001080398 -0.001288965 0.000046459 14 7 0.007493487 -0.023206326 0.020312549 15 8 -0.009254162 0.006678086 -0.007690128 16 8 0.001605716 0.010789146 -0.009343297 17 1 -0.000092756 0.003745861 0.000139147 ------------------------------------------------------------------- Cartesian Forces: Max 0.023206326 RMS 0.007230415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014275216 RMS 0.003774974 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.89D-03 DEPred=-2.30D-02 R= 3.86D-01 Trust test= 3.86D-01 RLast= 7.61D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00276 0.00407 0.00499 0.01061 Eigenvalues --- 0.01372 0.01559 0.01584 0.02006 0.02696 Eigenvalues --- 0.02850 0.02891 0.04466 0.05840 0.07094 Eigenvalues --- 0.15738 0.15921 0.15997 0.15999 0.16002 Eigenvalues --- 0.16211 0.18039 0.18131 0.20311 0.22034 Eigenvalues --- 0.22760 0.24653 0.24983 0.25373 0.29501 Eigenvalues --- 0.29833 0.30475 0.30933 0.32107 0.33208 Eigenvalues --- 0.33227 0.33235 0.33486 0.44382 0.44554 Eigenvalues --- 0.52474 0.54121 0.56479 0.93748 0.95735 RFO step: Lambda=-1.70937371D-02 EMin= 2.30984550D-03 Quartic linear search produced a step of -0.27127. Iteration 1 RMS(Cart)= 0.10970661 RMS(Int)= 0.01768285 Iteration 2 RMS(Cart)= 0.01546797 RMS(Int)= 0.00639719 Iteration 3 RMS(Cart)= 0.00059312 RMS(Int)= 0.00636887 Iteration 4 RMS(Cart)= 0.00000810 RMS(Int)= 0.00636887 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00636887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82410 -0.00068 0.00028 0.00509 0.00556 2.82967 R2 2.84614 0.00111 -0.00419 0.10556 0.10149 2.94762 R3 2.96649 0.00338 -0.01019 0.05779 0.04760 3.01409 R4 2.06282 0.00286 0.00071 0.01279 0.01350 2.07632 R5 2.53969 -0.00206 0.00008 -0.00460 -0.00444 2.53525 R6 2.04092 0.00112 0.00042 0.01098 0.01140 2.05232 R7 2.71844 -0.00062 -0.00439 -0.00818 -0.01270 2.70574 R8 2.03852 0.00213 0.00054 0.01516 0.01570 2.05422 R9 2.60406 -0.00868 0.00107 -0.03301 -0.03214 2.57192 R10 2.04443 0.00150 0.00061 0.01019 0.01080 2.05523 R11 2.62347 0.01428 -0.01261 0.21430 0.20160 2.82507 R12 2.04238 0.00186 -0.00040 0.01434 0.01394 2.05632 R13 2.48214 0.00760 -0.00814 0.19496 0.18682 2.66895 R14 1.92600 -0.00446 0.00139 -0.02056 -0.01917 1.90683 R15 1.91956 -0.00124 0.00030 -0.00112 -0.00082 1.91874 R16 2.27439 0.00565 -0.00022 0.01371 0.01349 2.28788 R17 2.30038 -0.00208 -0.00018 0.00444 0.00425 2.30463 A1 2.02908 -0.00075 -0.00361 -0.01966 -0.02352 2.00556 A2 1.86173 0.00548 0.00617 -0.00918 -0.00310 1.85863 A3 1.90090 -0.00069 0.00181 -0.01918 -0.01747 1.88343 A4 1.98123 -0.00566 -0.01256 0.07445 0.06189 2.04312 A5 1.89530 0.00105 -0.00254 -0.00305 -0.00629 1.88901 A6 1.77794 0.00083 0.01294 -0.02716 -0.01418 1.76376 A7 2.11514 0.00001 -0.00045 0.02477 0.02464 2.13979 A8 2.03080 -0.00032 0.00193 -0.01372 -0.01196 2.01884 A9 2.13724 0.00031 -0.00147 -0.01105 -0.01269 2.12455 A10 2.08949 0.00255 -0.00017 0.03293 0.03277 2.12226 A11 2.10799 -0.00109 -0.00174 -0.02015 -0.02190 2.08609 A12 2.08571 -0.00146 0.00191 -0.01278 -0.01087 2.07483 A13 2.14441 0.00134 -0.00054 0.01330 0.01244 2.15685 A14 2.06745 -0.00034 0.00070 0.00068 0.00148 2.06893 A15 2.07108 -0.00100 -0.00016 -0.01363 -0.01370 2.05738 A16 2.10349 -0.00181 -0.00121 -0.01660 -0.01800 2.08549 A17 2.09553 0.00069 0.00386 0.00576 0.00978 2.10531 A18 2.08395 0.00113 -0.00261 0.01064 0.00820 2.09215 A19 2.08463 -0.00134 0.00545 -0.03518 -0.02886 2.05576 A20 2.04978 0.00476 -0.00565 0.08351 0.07864 2.12842 A21 2.14579 -0.00337 0.00060 -0.05052 -0.04921 2.09658 A22 2.11927 -0.00065 -0.01303 0.01767 0.00366 2.12293 A23 2.07342 0.00239 -0.01381 0.04741 0.03262 2.10604 A24 2.00188 0.00009 -0.00858 0.02487 0.01528 2.01716 A25 1.98856 0.00504 0.00167 0.03103 0.00018 1.98874 A26 2.06241 -0.00723 -0.01019 0.08953 0.04703 2.10944 A27 2.21141 0.00553 0.00610 -0.03942 -0.06736 2.14405 D1 -0.00711 0.00131 -0.00649 -0.00406 -0.01037 -0.01748 D2 3.13730 0.00133 -0.00747 -0.00197 -0.00909 3.12822 D3 2.22246 -0.00220 -0.02084 0.07362 0.05252 2.27498 D4 -0.91631 -0.00218 -0.02182 0.07571 0.05380 -0.86251 D5 -2.15411 0.00101 -0.00197 0.02989 0.02757 -2.12655 D6 0.99030 0.00103 -0.00295 0.03197 0.02885 1.01916 D7 0.00237 -0.00041 0.01807 -0.01632 0.00130 0.00367 D8 -3.05867 -0.00102 -0.01936 0.01539 -0.00454 -3.06321 D9 -2.16703 -0.00245 0.02326 -0.05297 -0.02959 -2.19662 D10 1.05512 -0.00306 -0.01417 -0.02125 -0.03543 1.01969 D11 2.15229 -0.00102 0.01588 -0.05854 -0.04262 2.10967 D12 -0.90875 -0.00163 -0.02155 -0.02682 -0.04846 -0.95720 D13 0.86322 0.00910 0.07073 0.17080 0.23800 1.10122 D14 -2.07532 -0.00771 -0.04901 -0.21392 -0.26029 -2.33562 D15 3.12066 0.00834 0.06171 0.19281 0.25176 -2.91076 D16 0.18211 -0.00847 -0.05802 -0.19191 -0.24653 -0.06442 D17 -1.12859 0.00752 0.06029 0.20682 0.26415 -0.86444 D18 2.21605 -0.00929 -0.05945 -0.17791 -0.23414 1.98191 D19 -0.00044 -0.00135 -0.00149 0.00533 0.00402 0.00358 D20 -3.14004 -0.00054 -0.00095 0.00573 0.00505 -3.13499 D21 3.13815 -0.00137 -0.00046 0.00312 0.00266 3.14082 D22 -0.00145 -0.00056 0.00009 0.00352 0.00370 0.00225 D23 0.01382 0.00057 -0.00122 0.01516 0.01431 0.02813 D24 -3.10354 0.00040 -0.00104 -0.00181 -0.00267 -3.10621 D25 -3.12974 -0.00023 -0.00176 0.01475 0.01327 -3.11647 D26 0.03609 -0.00040 -0.00158 -0.00222 -0.00371 0.03238 D27 -0.01874 0.00036 0.01311 -0.03594 -0.02266 -0.04140 D28 -3.13797 0.00009 0.00378 -0.02546 -0.02169 3.12352 D29 3.09857 0.00054 0.01294 -0.01875 -0.00559 3.09298 D30 -0.02066 0.00027 0.00361 -0.00827 -0.00462 -0.02528 D31 0.01009 -0.00037 -0.02147 0.03563 0.01429 0.02438 D32 3.06649 0.00067 0.01831 0.00857 0.02619 3.09267 D33 3.12947 -0.00011 -0.01225 0.02516 0.01334 -3.14037 D34 -0.09732 0.00094 0.02754 -0.00190 0.02525 -0.07207 D35 -0.44786 0.00448 -0.05927 0.20619 0.14721 -0.30065 D36 -3.12635 -0.00008 0.00784 -0.02187 -0.01398 -3.14033 D37 2.77734 0.00373 -0.09795 0.23803 0.14003 2.91737 D38 0.09884 -0.00083 -0.03084 0.00998 -0.02115 0.07769 Item Value Threshold Converged? Maximum Force 0.014275 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.500479 0.001800 NO RMS Displacement 0.116116 0.001200 NO Predicted change in Energy=-1.335565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155486 -0.105971 0.014103 2 6 0 0.014890 -0.099964 1.504871 3 6 0 1.067603 0.005960 2.329766 4 6 0 2.403788 0.125308 1.829300 5 6 0 2.709763 0.172851 0.503992 6 6 0 1.617365 0.044962 -0.508539 7 7 0 1.911404 0.151597 -1.885819 8 1 0 1.242485 -0.116505 -2.592117 9 1 0 2.870564 0.248073 -2.204640 10 1 0 3.741947 0.281032 0.176911 11 1 0 3.223357 0.174522 2.542540 12 1 0 0.908419 -0.001221 3.405068 13 1 0 -0.999408 -0.191308 1.882148 14 7 0 -0.678339 -1.358779 -0.514282 15 8 0 -1.865098 -1.291497 -0.284366 16 8 0 -0.207268 -2.119128 -1.343310 17 1 0 -0.439923 0.726831 -0.384847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497396 0.000000 3 C 2.491342 1.341595 0.000000 4 C 2.898843 2.421330 1.431817 0.000000 5 C 2.615734 2.887651 2.461299 1.361000 0.000000 6 C 1.559816 2.577354 2.891321 2.467875 1.494961 7 N 2.599864 3.893177 4.301670 3.747698 2.519727 8 H 2.823838 4.276983 4.926512 4.577775 3.438390 9 H 3.524176 4.694303 4.885707 4.062711 2.714444 10 H 3.610952 3.974870 3.444207 2.131972 1.088158 11 H 3.985412 3.383248 2.172777 1.087579 2.102251 12 H 3.475130 2.102116 1.087044 2.176048 3.419267 13 H 2.197875 1.086039 2.124103 3.418301 3.973647 14 N 1.594986 2.478338 3.605473 4.146613 3.855127 15 O 2.361634 2.855779 4.137369 4.969739 4.867769 16 O 2.454986 3.498358 4.430889 4.681939 4.144244 17 H 1.098741 2.112221 3.187697 3.653898 3.319254 6 7 8 9 10 6 C 0.000000 7 N 1.412349 0.000000 8 H 2.123182 1.009053 0.000000 9 H 2.118613 1.015353 1.712804 0.000000 10 H 2.244865 2.760886 3.751381 2.536174 0.000000 11 H 3.450375 4.618670 5.511194 4.760840 2.424145 12 H 3.977570 5.387283 6.007589 5.948192 4.304596 13 H 3.552282 4.773676 5.005070 5.645492 5.060769 14 N 2.690869 3.296834 3.090341 4.246645 4.765045 15 O 3.736834 4.348465 4.045170 5.337062 5.841624 16 O 2.951171 3.152662 2.769802 3.977258 4.864990 17 H 2.170870 2.848254 2.900647 3.807911 4.242916 11 12 13 14 15 11 H 0.000000 12 H 2.476647 0.000000 13 H 4.289720 2.448514 0.000000 14 N 5.188295 4.440954 2.684949 0.000000 15 O 6.002749 4.792612 2.579461 1.210697 0.000000 16 O 5.668320 5.317648 3.840254 1.219560 2.134183 17 H 4.721680 4.087975 2.509037 2.103179 2.472826 16 17 16 O 0.000000 17 H 3.012020 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.311023 -0.188201 0.536668 2 6 0 0.324699 -1.530970 0.349524 3 6 0 1.588255 -1.679479 -0.076211 4 6 0 2.416187 -0.550619 -0.376719 5 6 0 2.011534 0.740360 -0.228556 6 6 0 0.615301 1.026793 0.222442 7 7 0 0.199171 2.359186 0.437601 8 1 0 -0.774428 2.597299 0.554207 9 1 0 0.817913 3.135694 0.225147 10 1 0 2.687088 1.562592 -0.455820 11 1 0 3.421978 -0.728637 -0.750244 12 1 0 1.997710 -2.678764 -0.200475 13 1 0 -0.305389 -2.385692 0.577386 14 7 0 -1.715927 -0.243456 -0.216441 15 8 0 -2.488903 -1.053440 0.244234 16 8 0 -2.068765 0.664836 -0.949814 17 1 0 -0.635962 -0.111076 1.583424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048847 1.2022152 0.8267234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 509.9756350951 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 2.07D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 0.003703 -0.006307 0.004910 Ang= 1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.548931076 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0049 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 0.020359630 -0.000361522 0.000867796 2 6 0.001344475 -0.000769504 -0.001018757 3 6 -0.005619788 0.000482792 0.005886152 4 6 0.002493212 -0.000335548 -0.000020096 5 6 -0.033119716 -0.003056034 -0.039818998 6 6 0.034882302 0.003721598 -0.030801056 7 7 -0.017268607 -0.010019821 0.078283611 8 1 -0.005830416 -0.000345781 0.000349539 9 1 -0.001029114 0.000058749 0.005135705 10 1 -0.004943557 -0.000660784 -0.001924388 11 1 -0.001989698 0.000223276 -0.000842722 12 1 0.001025466 0.000241475 -0.003023198 13 1 0.001892744 -0.000830476 -0.001715710 14 7 -0.021223042 0.004082333 -0.049010560 15 8 0.004448580 0.004120208 0.023717122 16 8 0.022431414 0.005926741 0.016022421 17 1 0.002146115 -0.002477702 -0.002086861 ------------------------------------------------------------------- Cartesian Forces: Max 0.078283611 RMS 0.017866951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087490329 RMS 0.013500446 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.94D-02 DEPred=-1.34D-02 R=-1.45D+00 Trust test=-1.45D+00 RLast= 7.41D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00273 0.00407 0.00498 0.00817 Eigenvalues --- 0.01411 0.01568 0.01597 0.02698 0.02849 Eigenvalues --- 0.02874 0.04033 0.05689 0.06835 0.07363 Eigenvalues --- 0.15707 0.15947 0.15999 0.16000 0.16008 Eigenvalues --- 0.16164 0.16929 0.20553 0.22012 0.22392 Eigenvalues --- 0.24051 0.24544 0.25017 0.27479 0.28300 Eigenvalues --- 0.29851 0.30903 0.31998 0.33121 0.33223 Eigenvalues --- 0.33234 0.33424 0.41744 0.44248 0.44590 Eigenvalues --- 0.52432 0.54137 0.56091 0.93522 0.95679 RFO step: Lambda=-5.71979289D-03 EMin= 2.31355915D-03 Quartic linear search produced a step of -0.77388. Iteration 1 RMS(Cart)= 0.11220875 RMS(Int)= 0.00707341 Iteration 2 RMS(Cart)= 0.00792644 RMS(Int)= 0.00309562 Iteration 3 RMS(Cart)= 0.00003778 RMS(Int)= 0.00309545 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00309545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82967 -0.00385 -0.00431 -0.00348 -0.00796 2.82171 R2 2.94762 -0.03173 -0.07854 -0.02009 -0.09866 2.84896 R3 3.01409 -0.01098 -0.03683 0.00151 -0.03532 2.97876 R4 2.07632 -0.00228 -0.01045 0.00550 -0.00495 2.07137 R5 2.53525 -0.00360 0.00344 -0.00432 -0.00101 2.53424 R6 2.05232 -0.00229 -0.00882 0.00082 -0.00800 2.04432 R7 2.70574 0.00220 0.00983 0.00320 0.01307 2.71881 R8 2.05422 -0.00314 -0.01215 0.00319 -0.00896 2.04526 R9 2.57192 0.00313 0.02487 -0.00997 0.01507 2.58699 R10 2.05523 -0.00204 -0.00835 0.00213 -0.00622 2.04901 R11 2.82507 -0.05451 -0.15601 -0.00158 -0.15746 2.66761 R12 2.05632 -0.00418 -0.01078 0.00086 -0.00993 2.04640 R13 2.66895 -0.08749 -0.14457 -0.03824 -0.18281 2.48614 R14 1.90683 0.00371 0.01483 -0.00707 0.00776 1.91459 R15 1.91874 -0.00258 0.00064 -0.00329 -0.00266 1.91608 R16 2.28788 0.00037 -0.01044 0.00409 -0.00635 2.28154 R17 2.30463 -0.00592 -0.00329 -0.00258 -0.00587 2.29877 A1 2.00556 0.00278 0.01820 -0.00084 0.01732 2.02288 A2 1.85863 0.00937 0.00240 0.03250 0.03438 1.89301 A3 1.88343 -0.00019 0.01352 0.00748 0.02058 1.90401 A4 2.04312 -0.01415 -0.04790 -0.04863 -0.09620 1.94692 A5 1.88901 0.00177 0.00487 0.00042 0.00533 1.89434 A6 1.76376 0.00078 0.01097 0.01391 0.02390 1.78766 A7 2.13979 -0.00567 -0.01907 -0.00332 -0.02308 2.11671 A8 2.01884 0.00182 0.00925 -0.00048 0.00903 2.02787 A9 2.12455 0.00384 0.00982 0.00387 0.01395 2.13850 A10 2.12226 -0.00820 -0.02536 0.00106 -0.02475 2.09750 A11 2.08609 0.00471 0.01695 -0.00111 0.01605 2.10214 A12 2.07483 0.00349 0.00841 0.00002 0.00866 2.08349 A13 2.15685 -0.00190 -0.00963 0.00230 -0.00746 2.14939 A14 2.06893 0.00028 -0.00114 0.00072 -0.00037 2.06856 A15 2.05738 0.00161 0.01060 -0.00302 0.00766 2.06504 A16 2.08549 0.00056 0.01393 -0.00927 0.00463 2.09012 A17 2.10531 0.00314 -0.00757 0.01108 0.00351 2.10882 A18 2.09215 -0.00370 -0.00634 -0.00200 -0.00833 2.08382 A19 2.05576 0.01248 0.02234 0.01084 0.03267 2.08843 A20 2.12842 -0.01437 -0.06086 0.00556 -0.05546 2.07296 A21 2.09658 0.00189 0.03809 -0.01319 0.02478 2.12136 A22 2.12293 -0.00248 -0.00283 0.00870 0.00674 2.12968 A23 2.10604 -0.00328 -0.02524 0.02192 -0.00245 2.10358 A24 2.01716 0.00565 -0.01182 0.03085 0.01991 2.03707 A25 1.98874 -0.00505 -0.00014 -0.00124 0.01465 2.00339 A26 2.10944 -0.02134 -0.03640 -0.04554 -0.06590 2.04354 A27 2.14405 0.03029 0.05213 0.02393 0.09210 2.23614 D1 -0.01748 0.00338 0.00803 0.06097 0.06872 0.05124 D2 3.12822 0.00348 0.00703 0.04262 0.04970 -3.10527 D3 2.27498 -0.00544 -0.04064 0.02254 -0.01863 2.25635 D4 -0.86251 -0.00534 -0.04164 0.00419 -0.03765 -0.90016 D5 -2.12655 -0.00057 -0.02133 0.05549 0.03406 -2.09248 D6 1.01916 -0.00047 -0.02233 0.03714 0.01503 1.03419 D7 0.00367 -0.00216 -0.00101 -0.05507 -0.05636 -0.05269 D8 -3.06321 -0.00235 0.00351 -0.10390 -0.09975 3.12022 D9 -2.19662 -0.00523 0.02290 -0.05595 -0.03371 -2.23033 D10 1.01969 -0.00542 0.02742 -0.10479 -0.07711 0.94258 D11 2.10967 0.00074 0.03298 -0.04570 -0.01356 2.09612 D12 -0.95720 0.00054 0.03750 -0.09453 -0.05695 -1.01416 D13 1.10122 -0.01004 -0.18418 0.00411 -0.17950 0.92172 D14 -2.33562 0.00923 0.20144 -0.07116 0.13102 -2.20460 D15 -2.91076 -0.00914 -0.19483 -0.00700 -0.20221 -3.11297 D16 -0.06442 0.01012 0.19079 -0.08227 0.10831 0.04389 D17 -0.86444 -0.01328 -0.20442 -0.02057 -0.22544 -1.08987 D18 1.98191 0.00598 0.18120 -0.09584 0.08508 2.06699 D19 0.00358 -0.00251 -0.00311 -0.03333 -0.03634 -0.03277 D20 -3.13499 -0.00120 -0.00391 -0.02553 -0.02899 3.11921 D21 3.14082 -0.00262 -0.00206 -0.01390 -0.01611 3.12470 D22 0.00225 -0.00131 -0.00286 -0.00610 -0.00875 -0.00651 D23 0.02813 -0.00019 -0.01107 -0.00346 -0.01391 0.01422 D24 -3.10621 0.00056 0.00207 -0.00242 0.00031 -3.10590 D25 -3.11647 -0.00149 -0.01027 -0.01121 -0.02117 -3.13764 D26 0.03238 -0.00074 0.00287 -0.01017 -0.00696 0.02542 D27 -0.04140 0.00116 0.01754 0.00664 0.02483 -0.01657 D28 3.12352 0.00080 0.01679 0.01582 0.03294 -3.12673 D29 3.09298 0.00041 0.00433 0.00562 0.01061 3.10359 D30 -0.02528 0.00005 0.00357 0.01480 0.01872 -0.00656 D31 0.02438 0.00012 -0.01106 0.02451 0.01264 0.03701 D32 3.09267 -0.00043 -0.02027 0.07323 0.05372 -3.13679 D33 -3.14037 0.00058 -0.01033 0.01558 0.00481 -3.13556 D34 -0.07207 0.00002 -0.01954 0.06430 0.04589 -0.02618 D35 -0.30065 0.00110 -0.11392 0.28194 0.16749 -0.13316 D36 -3.14033 0.00062 0.01082 0.03248 0.04289 -3.09744 D37 2.91737 0.00048 -0.10837 0.23096 0.12300 3.04037 D38 0.07769 0.00000 0.01637 -0.01850 -0.00160 0.07609 Item Value Threshold Converged? Maximum Force 0.087490 0.000450 NO RMS Force 0.013500 0.000300 NO Maximum Displacement 0.512414 0.001800 NO RMS Displacement 0.114676 0.001200 NO Predicted change in Energy=-4.070766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176741 -0.037551 0.015166 2 6 0 -0.000512 -0.084430 1.497049 3 6 0 1.048600 0.009553 2.327095 4 6 0 2.382046 0.118306 1.797903 5 6 0 2.655067 0.148602 0.456770 6 6 0 1.599533 0.050945 -0.475452 7 7 0 1.822209 0.070893 -1.771925 8 1 0 1.082477 -0.084728 -2.446515 9 1 0 2.770061 0.091392 -2.131433 10 1 0 3.675016 0.217610 0.099523 11 1 0 3.213194 0.158901 2.493047 12 1 0 0.902539 -0.005227 3.399396 13 1 0 -1.017164 -0.183122 1.853393 14 7 0 -0.578225 -1.268418 -0.617049 15 8 0 -1.734510 -1.376886 -0.287044 16 8 0 0.063890 -1.993613 -1.352944 17 1 0 -0.383924 0.814533 -0.386200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493182 0.000000 3 C 2.471310 1.341062 0.000000 4 C 2.840038 2.410020 1.438732 0.000000 5 C 2.524236 2.861570 2.469451 1.368977 0.000000 6 C 1.507606 2.543468 2.856485 2.405204 1.411639 7 N 2.431670 3.746015 4.171834 3.613771 2.380499 8 H 2.623444 4.089568 4.774662 4.443556 3.310067 9 H 3.368950 4.568684 4.780021 3.948539 2.591388 10 H 3.508583 3.943833 3.450135 2.136851 1.082906 11 H 3.924096 3.373296 2.176077 1.084287 2.111406 12 H 3.461336 2.107297 1.082304 2.183800 3.428421 13 H 2.196742 1.081805 2.128121 3.413000 3.942826 14 N 1.576294 2.490982 3.598299 4.064260 3.689880 15 O 2.353302 2.803601 4.062221 4.850633 4.706247 16 O 2.389694 3.430975 4.304070 4.445435 3.818160 17 H 1.096123 2.121736 3.172079 3.592440 3.223279 6 7 8 9 10 6 C 0.000000 7 N 1.315609 0.000000 8 H 2.042265 1.013160 0.000000 9 H 2.028311 1.013948 1.725757 0.000000 10 H 2.160094 2.637563 3.646228 2.410817 0.000000 11 H 3.380464 4.486933 5.385033 4.646153 2.438377 12 H 3.937436 5.253014 5.849221 5.838411 4.315722 13 H 3.510756 4.611886 4.786166 5.504295 5.025256 14 N 2.550177 2.981539 2.739709 3.918350 4.561997 15 O 3.631810 4.117182 3.777354 5.084169 5.652860 16 O 2.703407 2.743977 2.424306 3.503805 4.476539 17 H 2.127236 2.709291 2.684008 3.676465 4.131251 11 12 13 14 15 11 H 0.000000 12 H 2.487475 0.000000 13 H 4.292093 2.471241 0.000000 14 N 5.107327 4.463199 2.733792 0.000000 15 O 5.879398 4.735538 2.553650 1.207337 0.000000 16 O 5.416925 5.219363 3.837597 1.216454 2.179619 17 H 4.653941 4.081389 2.532209 2.104692 2.576088 16 17 16 O 0.000000 17 H 3.003467 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.276731 -0.230816 0.589193 2 6 0 0.410193 -1.532702 0.338545 3 6 0 1.677022 -1.578614 -0.099040 4 6 0 2.391177 -0.360692 -0.375803 5 6 0 1.846578 0.882937 -0.200035 6 6 0 0.516117 1.007190 0.255114 7 7 0 -0.044008 2.184523 0.431101 8 1 0 -1.022682 2.282910 0.674020 9 1 0 0.450668 3.033024 0.179241 10 1 0 2.414014 1.775260 -0.433407 11 1 0 3.402627 -0.429603 -0.760380 12 1 0 2.168676 -2.529852 -0.256544 13 1 0 -0.167031 -2.424346 0.543693 14 7 0 -1.665567 -0.247604 -0.156162 15 8 0 -2.362962 -1.200775 0.094372 16 8 0 -1.898329 0.674551 -0.914590 17 1 0 -0.575057 -0.179849 1.642706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112732 1.3015454 0.8881114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 523.0183524388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999540 -0.013732 0.001003 -0.027010 Ang= -3.47 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999337 -0.016694 0.006898 -0.031622 Ang= -4.17 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. SCF Done: E(RB3LYP) = -492.573530937 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0038 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 0.001965120 0.000099067 0.000643324 2 6 0.000071582 0.000624246 -0.000154131 3 6 -0.001346052 0.000174092 -0.001025109 4 6 0.002332883 -0.000324059 -0.003799471 5 6 -0.001914116 -0.000589779 0.004370825 6 6 0.000465337 0.001435619 -0.004151007 7 7 0.000913469 -0.000088388 0.003090371 8 1 0.001526726 -0.000512039 0.000396187 9 1 -0.000908562 0.000949870 -0.000198399 10 1 0.000067097 0.000185866 0.000034843 11 1 -0.000374301 0.000481658 0.000314430 12 1 0.000495283 -0.000096801 -0.000195297 13 1 -0.000239588 -0.000312966 -0.000052535 14 7 -0.000502755 -0.005712430 0.000659450 15 8 0.003081646 0.001392348 -0.001386781 16 8 -0.004944123 0.002047527 0.000963155 17 1 -0.000689645 0.000246169 0.000490145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005712430 RMS 0.001788279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714573 RMS 0.001529359 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -5.24D-03 DEPred=-4.07D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 7.1352D-01 1.6894D+00 Trust test= 1.29D+00 RLast= 5.63D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00282 0.00398 0.00452 0.00980 Eigenvalues --- 0.01385 0.01576 0.01604 0.02696 0.02850 Eigenvalues --- 0.02870 0.04290 0.05767 0.06544 0.07231 Eigenvalues --- 0.15869 0.15923 0.15996 0.16001 0.16018 Eigenvalues --- 0.16314 0.17836 0.20287 0.22060 0.22390 Eigenvalues --- 0.23496 0.24748 0.25221 0.27828 0.28994 Eigenvalues --- 0.30163 0.30948 0.31954 0.33107 0.33223 Eigenvalues --- 0.33236 0.33410 0.41242 0.44121 0.44570 Eigenvalues --- 0.52036 0.53931 0.55701 0.93918 0.95631 RFO step: Lambda=-1.52124197D-03 EMin= 2.29572667D-03 Quartic linear search produced a step of -0.00834. Iteration 1 RMS(Cart)= 0.05889329 RMS(Int)= 0.00336530 Iteration 2 RMS(Cart)= 0.00332505 RMS(Int)= 0.00044936 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00044926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82171 -0.00082 0.00002 -0.00326 -0.00324 2.81846 R2 2.84896 0.00224 -0.00002 0.00497 0.00497 2.85394 R3 2.97876 0.00281 -0.00010 0.01259 0.01248 2.99125 R4 2.07137 0.00036 -0.00007 0.00142 0.00135 2.07272 R5 2.53424 -0.00112 0.00005 -0.00266 -0.00264 2.53160 R6 2.04432 0.00024 -0.00003 0.00065 0.00062 2.04494 R7 2.71881 -0.00020 -0.00000 0.00179 0.00177 2.72058 R8 2.04526 -0.00026 -0.00006 -0.00059 -0.00065 2.04461 R9 2.58699 -0.00430 0.00014 -0.00910 -0.00896 2.57803 R10 2.04901 -0.00007 -0.00004 -0.00015 -0.00019 2.04881 R11 2.66761 0.00035 -0.00037 0.00380 0.00345 2.67106 R12 2.04640 0.00006 -0.00003 0.00037 0.00034 2.04673 R13 2.48614 -0.00298 -0.00003 -0.01634 -0.01638 2.46976 R14 1.91459 -0.00130 0.00010 -0.00412 -0.00403 1.91057 R15 1.91608 -0.00076 0.00003 -0.00238 -0.00235 1.91374 R16 2.28154 -0.00346 -0.00006 -0.00254 -0.00260 2.27894 R17 2.29877 -0.00441 0.00001 -0.00469 -0.00468 2.29409 A1 2.02288 -0.00084 0.00005 0.00026 0.00016 2.02304 A2 1.89301 -0.00266 -0.00026 -0.00517 -0.00560 1.88741 A3 1.90401 -0.00004 -0.00003 -0.01392 -0.01411 1.88990 A4 1.94692 0.00471 0.00029 0.03090 0.03113 1.97806 A5 1.89434 -0.00020 0.00001 0.00022 0.00033 1.89467 A6 1.78766 -0.00106 -0.00008 -0.01509 -0.01527 1.77239 A7 2.11671 0.00023 -0.00001 -0.00025 -0.00032 2.11639 A8 2.02787 -0.00024 0.00002 -0.00185 -0.00181 2.02606 A9 2.13850 0.00001 -0.00001 0.00201 0.00202 2.14052 A10 2.09750 0.00057 -0.00007 0.00141 0.00128 2.09878 A11 2.10214 0.00018 0.00005 0.00314 0.00322 2.10536 A12 2.08349 -0.00075 0.00002 -0.00451 -0.00447 2.07902 A13 2.14939 -0.00028 -0.00004 -0.00155 -0.00164 2.14775 A14 2.06856 -0.00032 -0.00001 -0.00196 -0.00196 2.06660 A15 2.06504 0.00061 0.00005 0.00366 0.00372 2.06876 A16 2.09012 0.00133 0.00011 0.00399 0.00409 2.09421 A17 2.10882 -0.00073 -0.00011 -0.00265 -0.00276 2.10606 A18 2.08382 -0.00060 0.00000 -0.00131 -0.00130 2.08252 A19 2.08843 -0.00100 -0.00003 -0.00551 -0.00587 2.08256 A20 2.07296 0.00327 -0.00019 0.01469 0.01410 2.08706 A21 2.12136 -0.00228 0.00020 -0.01053 -0.01066 2.11070 A22 2.12968 0.00052 -0.00009 0.00767 0.00542 2.13510 A23 2.10358 0.00026 -0.00025 0.00910 0.00668 2.11027 A24 2.03707 -0.00073 -0.00029 0.00220 -0.00025 2.03682 A25 2.00339 -0.00298 -0.00012 -0.01191 -0.01274 1.99064 A26 2.04354 0.00460 0.00016 0.01346 0.01290 2.05644 A27 2.23614 -0.00158 -0.00021 -0.00048 -0.00140 2.23474 D1 0.05124 -0.00073 -0.00049 0.02735 0.02696 0.07820 D2 -3.10527 -0.00088 -0.00034 0.02047 0.02019 -3.08508 D3 2.25635 0.00275 -0.00028 0.06499 0.06467 2.32102 D4 -0.90016 0.00260 -0.00013 0.05810 0.05790 -0.84226 D5 -2.09248 0.00017 -0.00051 0.03802 0.03759 -2.05490 D6 1.03419 0.00002 -0.00037 0.03114 0.03081 1.06500 D7 -0.05269 0.00034 0.00046 -0.04107 -0.04054 -0.09323 D8 3.12022 0.00050 0.00087 0.00746 0.00865 3.12888 D9 -2.23033 0.00061 0.00053 -0.06090 -0.06049 -2.29082 D10 0.94258 0.00077 0.00094 -0.01236 -0.01130 0.93128 D11 2.09612 -0.00047 0.00047 -0.05913 -0.05877 2.03734 D12 -1.01416 -0.00031 0.00088 -0.01060 -0.00958 -1.02374 D13 0.92172 0.00005 -0.00049 -0.06220 -0.06271 0.85901 D14 -2.20460 -0.00182 0.00108 -0.13054 -0.12946 -2.33407 D15 -3.11297 0.00042 -0.00041 -0.04280 -0.04313 3.12708 D16 0.04389 -0.00146 0.00115 -0.11115 -0.10988 -0.06599 D17 -1.08987 0.00167 -0.00032 -0.03728 -0.03770 -1.12758 D18 2.06699 -0.00021 0.00124 -0.10563 -0.10445 1.96254 D19 -0.03277 0.00064 0.00027 -0.00369 -0.00346 -0.03623 D20 3.11921 0.00016 0.00020 -0.00836 -0.00821 3.11099 D21 3.12470 0.00080 0.00011 0.00367 0.00380 3.12850 D22 -0.00651 0.00032 0.00004 -0.00100 -0.00095 -0.00746 D23 0.01422 -0.00015 -0.00000 -0.00812 -0.00817 0.00605 D24 -3.10590 -0.00057 0.00002 -0.01628 -0.01624 -3.12214 D25 -3.13764 0.00033 0.00007 -0.00346 -0.00345 -3.14109 D26 0.02542 -0.00009 0.00009 -0.01162 -0.01151 0.01391 D27 -0.01657 -0.00029 -0.00002 -0.00674 -0.00673 -0.02330 D28 -3.12673 -0.00026 -0.00009 -0.00791 -0.00791 -3.13463 D29 3.10359 0.00011 -0.00004 0.00134 0.00128 3.10488 D30 -0.00656 0.00014 -0.00012 0.00017 0.00010 -0.00646 D31 0.03701 0.00017 -0.00022 0.03174 0.03141 0.06842 D32 -3.13679 0.00011 -0.00067 -0.01771 -0.01801 3.12839 D33 -3.13556 0.00014 -0.00015 0.03286 0.03254 -3.10302 D34 -0.02618 0.00008 -0.00059 -0.01659 -0.01688 -0.04306 D35 -0.13316 -0.00067 -0.00263 -0.06361 -0.06624 -0.19940 D36 -3.09744 -0.00092 -0.00024 -0.19348 -0.19381 2.99194 D37 3.04037 -0.00053 -0.00219 -0.01423 -0.01634 3.02403 D38 0.07609 -0.00078 0.00019 -0.14410 -0.14391 -0.06782 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.261246 0.001800 NO RMS Displacement 0.058456 0.001200 NO Predicted change in Energy=-8.607178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189130 -0.069898 0.012611 2 6 0 0.008702 -0.109117 1.492604 3 6 0 1.052619 0.010708 2.323619 4 6 0 2.387110 0.136597 1.798330 5 6 0 2.662903 0.148465 0.462313 6 6 0 1.615980 0.005468 -0.476508 7 7 0 1.857359 0.028899 -1.760752 8 1 0 1.143742 -0.169935 -2.448789 9 1 0 2.790305 0.208167 -2.111532 10 1 0 3.682950 0.238737 0.109568 11 1 0 3.211730 0.213352 2.498021 12 1 0 0.906756 0.009123 3.395704 13 1 0 -1.008574 -0.217892 1.845210 14 7 0 -0.626216 -1.272598 -0.615322 15 8 0 -1.763110 -1.354465 -0.221475 16 8 0 -0.074355 -1.954290 -1.454659 17 1 0 -0.359992 0.795442 -0.378165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491467 0.000000 3 C 2.468374 1.339667 0.000000 4 C 2.839463 2.410533 1.439668 0.000000 5 C 2.523780 2.858781 2.465046 1.364237 0.000000 6 C 1.510238 2.544381 2.856241 2.405561 1.413464 7 N 2.436712 3.744450 4.162935 3.599903 2.367534 8 H 2.641928 4.102024 4.776695 4.435983 3.299052 9 H 3.369780 4.563747 4.767506 3.931248 2.577688 10 H 3.508766 3.941306 3.445673 2.131091 1.083085 11 H 3.923469 3.372572 2.175601 1.084185 2.109391 12 H 3.459270 2.107670 1.081963 2.181582 3.421732 13 H 2.194269 1.082134 2.128297 3.414459 3.940351 14 N 1.582901 2.490012 3.619770 4.109949 3.741527 15 O 2.348649 2.761933 4.033551 4.850485 4.723977 16 O 2.402756 3.478206 4.405300 4.583945 3.948283 17 H 1.096838 2.110435 3.148160 3.566199 3.203573 6 7 8 9 10 6 C 0.000000 7 N 1.306942 0.000000 8 H 2.035600 1.011029 0.000000 9 H 2.023223 1.012705 1.722751 0.000000 10 H 2.161080 2.622006 3.627641 2.393959 0.000000 11 H 3.381931 4.472750 5.375353 4.628781 2.434625 12 H 3.936627 5.243384 5.852036 5.823832 4.307976 13 H 3.511203 4.612748 4.803457 5.501711 5.023083 14 N 2.584602 3.028870 2.776729 4.012970 4.623690 15 O 3.651398 4.170236 3.848874 5.171820 5.683964 16 O 2.766706 2.785364 2.378231 3.648833 4.623150 17 H 2.130304 2.723194 2.735079 3.643327 4.110132 11 12 13 14 15 11 H 0.000000 12 H 2.482025 0.000000 13 H 4.292214 2.474683 0.000000 14 N 5.160502 4.481198 2.704222 0.000000 15 O 5.882410 4.698036 2.476350 1.205962 0.000000 16 O 5.578594 5.323870 3.844083 1.213978 2.175413 17 H 4.622605 4.057712 2.528023 2.098548 2.572040 16 17 16 O 0.000000 17 H 2.966724 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.274974 -0.214995 0.551951 2 6 0 0.390344 -1.527385 0.308116 3 6 0 1.664645 -1.595676 -0.099559 4 6 0 2.409976 -0.390755 -0.355078 5 6 0 1.883521 0.857733 -0.196128 6 6 0 0.538660 1.010814 0.211054 7 7 0 0.019794 2.197929 0.383197 8 1 0 -0.962991 2.335655 0.576443 9 1 0 0.585584 3.032127 0.285382 10 1 0 2.477721 1.738654 -0.405839 11 1 0 3.433367 -0.480972 -0.701473 12 1 0 2.145888 -2.553557 -0.246237 13 1 0 -0.209122 -2.407658 0.499885 14 7 0 -1.692293 -0.242565 -0.152337 15 8 0 -2.346848 -1.223885 0.098489 16 8 0 -2.013049 0.720551 -0.818118 17 1 0 -0.556810 -0.163537 1.610711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1255872 1.2844583 0.8682302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.8539416657 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.79D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 -0.000009 -0.004644 0.005130 Ang= -0.79 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. SCF Done: E(RB3LYP) = -492.573865715 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0037 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 0.000937966 -0.005265344 0.002384817 2 6 0.000266446 0.000799457 0.000323081 3 6 0.000247248 0.000484383 0.000249426 4 6 0.000409923 0.000289548 -0.000143061 5 6 -0.001123824 -0.000041318 0.002187024 6 6 -0.001046486 0.004056657 0.003745736 7 7 0.000591545 0.001530139 -0.005646508 8 1 -0.001045906 -0.000635709 -0.000596637 9 1 0.000943138 -0.002667526 0.000166198 10 1 -0.000071444 -0.000288671 -0.000377739 11 1 -0.000173296 0.000101890 0.000182771 12 1 0.000094539 -0.000328403 -0.000001746 13 1 0.000238234 -0.000473322 -0.000041449 14 7 -0.003061689 0.002929929 -0.003865390 15 8 0.001735617 -0.001842751 0.000494159 16 8 0.000160406 0.001134263 0.001683706 17 1 0.000897584 0.000216777 -0.000744388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005646508 RMS 0.001791248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006029877 RMS 0.001080268 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.35D-04 DEPred=-8.61D-04 R= 3.89D-01 Trust test= 3.89D-01 RLast= 3.69D-01 DXMaxT set to 7.14D-01 ITU= 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00279 0.00416 0.00926 0.00965 Eigenvalues --- 0.01365 0.01599 0.01607 0.02689 0.02845 Eigenvalues --- 0.02867 0.03842 0.05695 0.07078 0.07570 Eigenvalues --- 0.15892 0.15927 0.15978 0.16000 0.16002 Eigenvalues --- 0.16420 0.18180 0.20348 0.21984 0.22489 Eigenvalues --- 0.23152 0.24678 0.25416 0.27950 0.29513 Eigenvalues --- 0.30030 0.31029 0.31956 0.33112 0.33223 Eigenvalues --- 0.33238 0.33409 0.43246 0.44489 0.44694 Eigenvalues --- 0.51679 0.53711 0.55507 0.92957 0.94697 RFO step: Lambda=-1.61943380D-03 EMin= 1.64086126D-03 Quartic linear search produced a step of -0.35766. Iteration 1 RMS(Cart)= 0.09915115 RMS(Int)= 0.00607627 Iteration 2 RMS(Cart)= 0.00718832 RMS(Int)= 0.00101156 Iteration 3 RMS(Cart)= 0.00003980 RMS(Int)= 0.00101094 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00101094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81846 0.00066 0.00116 -0.00324 -0.00201 2.81646 R2 2.85394 -0.00060 -0.00178 0.01228 0.01077 2.86470 R3 2.99125 -0.00042 -0.00447 0.01977 0.01531 3.00656 R4 2.07272 -0.00001 -0.00048 0.00213 0.00165 2.07437 R5 2.53160 0.00014 0.00094 -0.00333 -0.00261 2.52900 R6 2.04494 -0.00019 -0.00022 0.00091 0.00068 2.04562 R7 2.72058 -0.00056 -0.00063 0.00234 0.00142 2.72200 R8 2.04461 -0.00001 0.00023 -0.00042 -0.00019 2.04442 R9 2.57803 -0.00030 0.00320 -0.01352 -0.01040 2.56764 R10 2.04881 -0.00001 0.00007 0.00000 0.00007 2.04888 R11 2.67106 0.00079 -0.00123 0.01600 0.01497 2.68603 R12 2.04673 0.00003 -0.00012 0.00091 0.00078 2.04752 R13 2.46976 0.00603 0.00586 0.00016 0.00602 2.47578 R14 1.91057 0.00127 0.00144 -0.00484 -0.00340 1.90717 R15 1.91374 0.00034 0.00084 -0.00266 -0.00182 1.91191 R16 2.27894 -0.00135 0.00093 -0.00441 -0.00348 2.27546 R17 2.29409 -0.00173 0.00167 -0.00726 -0.00558 2.28850 A1 2.02304 -0.00000 -0.00006 -0.00051 -0.00050 2.02254 A2 1.88741 0.00190 0.00200 -0.00063 0.00053 1.88795 A3 1.88990 0.00009 0.00505 -0.02100 -0.01596 1.87394 A4 1.97806 -0.00127 -0.01114 0.05005 0.03871 2.01677 A5 1.89467 -0.00021 -0.00012 -0.00689 -0.00701 1.88766 A6 1.77239 -0.00056 0.00546 -0.02773 -0.02207 1.75032 A7 2.11639 0.00043 0.00011 0.00102 0.00130 2.11769 A8 2.02606 -0.00019 0.00065 -0.00297 -0.00241 2.02365 A9 2.14052 -0.00024 -0.00072 0.00180 0.00100 2.14152 A10 2.09878 -0.00026 -0.00046 0.00307 0.00242 2.10121 A11 2.10536 0.00019 -0.00115 0.00313 0.00207 2.10744 A12 2.07902 0.00007 0.00160 -0.00620 -0.00450 2.07452 A13 2.14775 -0.00035 0.00059 -0.00224 -0.00169 2.14606 A14 2.06660 -0.00008 0.00070 -0.00318 -0.00246 2.06415 A15 2.06876 0.00043 -0.00133 0.00546 0.00415 2.07291 A16 2.09421 0.00105 -0.00146 0.00635 0.00535 2.09957 A17 2.10606 -0.00012 0.00099 -0.00224 -0.00147 2.10458 A18 2.08252 -0.00092 0.00047 -0.00422 -0.00400 2.07852 A19 2.08256 -0.00085 0.00210 -0.01113 -0.00973 2.07283 A20 2.08706 -0.00033 -0.00504 0.02812 0.02111 2.10816 A21 2.11070 0.00126 0.00381 -0.01069 -0.00879 2.10191 A22 2.13510 -0.00033 -0.00194 -0.00138 -0.00802 2.12708 A23 2.11027 -0.00013 -0.00239 0.00098 -0.00612 2.10415 A24 2.03682 0.00035 0.00009 -0.00595 -0.01070 2.02611 A25 1.99064 0.00216 0.00456 -0.01373 -0.00890 1.98174 A26 2.05644 -0.00208 -0.00461 0.02220 0.01785 2.07429 A27 2.23474 0.00001 0.00050 -0.01004 -0.00927 2.22547 D1 0.07820 0.00006 -0.00964 0.03591 0.02633 0.10453 D2 -3.08508 0.00017 -0.00722 0.02831 0.02126 -3.06383 D3 2.32102 -0.00001 -0.02313 0.10365 0.08026 2.40128 D4 -0.84226 0.00010 -0.02071 0.09605 0.07519 -0.76707 D5 -2.05490 0.00026 -0.01344 0.06174 0.04804 -2.00686 D6 1.06500 0.00038 -0.01102 0.05414 0.04297 1.10797 D7 -0.09323 0.00033 0.01450 -0.04660 -0.03218 -0.12541 D8 3.12888 -0.00088 -0.00309 -0.13445 -0.13822 2.99065 D9 -2.29082 -0.00121 0.02164 -0.09091 -0.06927 -2.36010 D10 0.93128 -0.00242 0.00404 -0.17876 -0.17531 0.75596 D11 2.03734 0.00028 0.02102 -0.07996 -0.05875 1.97860 D12 -1.02374 -0.00092 0.00343 -0.16781 -0.16479 -1.18853 D13 0.85901 -0.00139 0.02243 -0.16299 -0.14075 0.71825 D14 -2.33407 0.00038 0.04630 -0.19308 -0.14698 -2.48105 D15 3.12708 -0.00080 0.01543 -0.12473 -0.10895 3.01813 D16 -0.06599 0.00096 0.03930 -0.15482 -0.11518 -0.18117 D17 -1.12758 -0.00194 0.01348 -0.12691 -0.11357 -1.24114 D18 1.96254 -0.00017 0.03736 -0.15701 -0.11980 1.84274 D19 -0.03623 -0.00015 0.00124 -0.00760 -0.00629 -0.04251 D20 3.11099 0.00014 0.00294 -0.00766 -0.00469 3.10630 D21 3.12850 -0.00027 -0.00136 0.00058 -0.00082 3.12768 D22 -0.00746 0.00002 0.00034 0.00051 0.00077 -0.00669 D23 0.00605 -0.00005 0.00292 -0.01198 -0.00903 -0.00299 D24 -3.12214 0.00018 0.00581 -0.01559 -0.00997 -3.13212 D25 -3.14109 -0.00034 0.00123 -0.01189 -0.01058 3.13152 D26 0.01391 -0.00010 0.00412 -0.01550 -0.01151 0.00239 D27 -0.02330 0.00036 0.00241 -0.00073 0.00140 -0.02190 D28 -3.13463 0.00041 0.00283 0.00357 0.00596 -3.12867 D29 3.10488 0.00012 -0.00046 0.00283 0.00229 3.10717 D30 -0.00646 0.00017 -0.00004 0.00713 0.00685 0.00040 D31 0.06842 -0.00048 -0.01123 0.03056 0.01958 0.08800 D32 3.12839 0.00066 0.00644 0.12147 0.12665 -3.02815 D33 -3.10302 -0.00051 -0.01164 0.02635 0.01513 -3.08790 D34 -0.04306 0.00063 0.00604 0.11726 0.12219 0.07913 D35 -0.19940 0.00028 0.02369 -0.05485 -0.03036 -0.22976 D36 2.99194 0.00287 0.06932 0.10256 0.17170 -3.11955 D37 3.02403 -0.00085 0.00584 -0.14417 -0.13815 2.88588 D38 -0.06782 0.00175 0.05147 0.01324 0.06391 -0.00391 Item Value Threshold Converged? Maximum Force 0.006030 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.345038 0.001800 NO RMS Displacement 0.099432 0.001200 NO Predicted change in Energy=-1.211016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189573 -0.061437 0.016981 2 6 0 0.021375 -0.156389 1.494817 3 6 0 1.062182 -0.015500 2.324203 4 6 0 2.389609 0.181374 1.800762 5 6 0 2.659632 0.231289 0.470064 6 6 0 1.616475 0.060390 -0.480179 7 7 0 1.890167 -0.018914 -1.758943 8 1 0 1.213309 -0.352521 -2.429100 9 1 0 2.845761 0.043838 -2.085319 10 1 0 3.675139 0.369332 0.118408 11 1 0 3.208926 0.282595 2.503622 12 1 0 0.924060 -0.053831 3.396526 13 1 0 -0.989288 -0.318585 1.847027 14 7 0 -0.675502 -1.214725 -0.655966 15 8 0 -1.754245 -1.368193 -0.143459 16 8 0 -0.233427 -1.784812 -1.628668 17 1 0 -0.366709 0.822852 -0.319997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490405 0.000000 3 C 2.467151 1.338287 0.000000 4 C 2.842709 2.411685 1.440421 0.000000 5 C 2.528273 2.856714 2.459793 1.358735 0.000000 6 C 1.515935 2.547930 2.859644 2.411446 1.421388 7 N 2.459214 3.754762 4.166252 3.600147 2.371318 8 H 2.667598 4.105643 4.767633 4.422722 3.292087 9 H 3.389113 4.564496 4.756949 3.915178 2.569000 10 H 3.513548 3.939654 3.441101 2.125613 1.083500 11 H 3.926607 3.372074 2.174756 1.084222 2.107063 12 H 3.458447 2.107571 1.081861 2.179362 3.414335 13 H 2.192010 1.082496 2.127930 3.415999 3.938655 14 N 1.591001 2.496313 3.652272 4.168874 3.805524 15 O 2.347719 2.702821 3.981382 4.832462 4.734666 16 O 2.420147 3.531691 4.520427 4.744176 4.103551 17 H 1.097711 2.098350 3.120314 3.536439 3.183218 6 7 8 9 10 6 C 0.000000 7 N 1.310127 0.000000 8 H 2.032568 1.009228 0.000000 9 H 2.021853 1.011741 1.714697 0.000000 10 H 2.166067 2.619409 3.615449 2.377020 0.000000 11 H 3.389447 4.472080 5.358882 4.609477 2.431898 12 H 3.939712 5.245326 5.840445 5.809742 4.300414 13 H 3.514187 4.624293 4.810182 5.504752 5.021776 14 N 2.628683 3.037957 2.730386 4.003289 4.694354 15 O 3.676410 4.208573 3.880995 5.188903 5.706644 16 O 2.854108 2.764963 2.187509 3.610249 4.792650 17 H 2.130733 2.805820 2.885529 3.747424 4.090771 11 12 13 14 15 11 H 0.000000 12 H 2.476101 0.000000 13 H 4.291566 2.476276 0.000000 14 N 5.226255 4.508765 2.677032 0.000000 15 O 5.862185 4.629510 2.376735 1.204119 0.000000 16 O 5.761926 5.439544 3.847285 1.211024 2.166172 17 H 4.588014 4.030782 2.527148 2.088048 2.599443 16 17 16 O 0.000000 17 H 2.920667 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.264762 -0.216755 0.529639 2 6 0 0.400328 -1.521170 0.251317 3 6 0 1.683906 -1.582138 -0.122478 4 6 0 2.444565 -0.374401 -0.316344 5 6 0 1.919461 0.866289 -0.139949 6 6 0 0.555217 1.021936 0.227417 7 7 0 0.012517 2.213438 0.274665 8 1 0 -0.987574 2.342215 0.316812 9 1 0 0.558140 3.036319 0.053799 10 1 0 2.523826 1.749718 -0.308083 11 1 0 3.479198 -0.463666 -0.627960 12 1 0 2.166316 -2.535775 -0.290642 13 1 0 -0.209374 -2.403950 0.395405 14 7 0 -1.717781 -0.252629 -0.117457 15 8 0 -2.284796 -1.304410 0.031388 16 8 0 -2.152783 0.753112 -0.633049 17 1 0 -0.525336 -0.202700 1.595882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490980 1.2715275 0.8452968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.6790585921 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999976 -0.002190 -0.003716 -0.005399 Ang= -0.79 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. SCF Done: E(RB3LYP) = -492.574175163 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0037 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 0.001603905 -0.001979236 -0.000668524 2 6 -0.000241899 0.000341162 0.000817729 3 6 0.001758132 0.000523544 0.001206947 4 6 -0.001709449 0.001755374 0.003506652 5 6 -0.002875280 0.003949943 -0.004097279 6 6 0.001246285 -0.009439636 0.004558734 7 7 0.000365737 0.000217656 -0.000879175 8 1 -0.005126463 0.000030909 -0.001731718 9 1 0.001727432 0.001042321 0.000711863 10 1 -0.000303318 -0.000802397 -0.000715872 11 1 0.000133623 -0.000728705 -0.000127722 12 1 -0.000347258 -0.000330858 0.000024406 13 1 0.001017688 0.000560250 0.000065144 14 7 -0.002928803 0.005154343 0.001139975 15 8 -0.000274679 -0.002152590 -0.000072562 16 8 0.004885189 0.000620840 -0.002413032 17 1 0.001069158 0.001237080 -0.001325565 ------------------------------------------------------------------- Cartesian Forces: Max 0.009439636 RMS 0.002412687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007776552 RMS 0.002335652 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.09D-04 DEPred=-1.21D-03 R= 2.56D-01 Trust test= 2.56D-01 RLast= 5.36D-01 DXMaxT set to 7.14D-01 ITU= 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00328 0.00411 0.00953 0.01309 Eigenvalues --- 0.01568 0.01604 0.02123 0.02702 0.02844 Eigenvalues --- 0.02892 0.03614 0.05737 0.06727 0.07355 Eigenvalues --- 0.15893 0.15902 0.15981 0.16000 0.16025 Eigenvalues --- 0.16364 0.18833 0.20657 0.21982 0.22396 Eigenvalues --- 0.23690 0.24850 0.25748 0.27894 0.29723 Eigenvalues --- 0.30678 0.31913 0.32666 0.33117 0.33223 Eigenvalues --- 0.33330 0.33498 0.42517 0.44557 0.45359 Eigenvalues --- 0.51758 0.53865 0.55681 0.93129 0.95128 RFO step: Lambda=-1.57129042D-03 EMin= 1.71685736D-03 Quartic linear search produced a step of -0.40230. Iteration 1 RMS(Cart)= 0.03778054 RMS(Int)= 0.00102764 Iteration 2 RMS(Cart)= 0.00161512 RMS(Int)= 0.00042621 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00042620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 0.00180 0.00081 0.00249 0.00318 2.81964 R2 2.86470 -0.00613 -0.00433 -0.00881 -0.01317 2.85153 R3 3.00656 -0.00297 -0.00616 -0.00322 -0.00938 2.99717 R4 2.07437 0.00086 -0.00066 0.00247 0.00180 2.07618 R5 2.52900 0.00119 0.00105 0.00050 0.00146 2.53046 R6 2.04562 -0.00101 -0.00028 -0.00120 -0.00147 2.04415 R7 2.72200 -0.00074 -0.00057 -0.00254 -0.00309 2.71891 R8 2.04442 0.00008 0.00008 0.00021 0.00029 2.04471 R9 2.56764 0.00349 0.00418 -0.00067 0.00363 2.57127 R10 2.04888 -0.00005 -0.00003 0.00022 0.00019 2.04907 R11 2.68603 -0.00328 -0.00602 -0.00252 -0.00845 2.67759 R12 2.04752 -0.00015 -0.00032 0.00011 -0.00021 2.04731 R13 2.47578 0.00114 -0.00242 0.01353 0.01110 2.48688 R14 1.90717 0.00458 0.00137 0.00571 0.00708 1.91424 R15 1.91191 0.00147 0.00073 0.00154 0.00227 1.91419 R16 2.27546 0.00049 0.00140 -0.00256 -0.00116 2.27429 R17 2.28850 0.00343 0.00225 -0.00154 0.00071 2.28921 A1 2.02254 0.00061 0.00020 -0.00095 -0.00067 2.02187 A2 1.88795 0.00681 -0.00021 0.02984 0.02986 1.91781 A3 1.87394 -0.00049 0.00642 -0.00458 0.00190 1.87584 A4 2.01677 -0.00752 -0.01557 -0.00588 -0.02138 1.99539 A5 1.88766 0.00029 0.00282 -0.01341 -0.01070 1.87696 A6 1.75032 0.00048 0.00888 -0.00738 0.00116 1.75148 A7 2.11769 -0.00025 -0.00052 -0.00176 -0.00269 2.11500 A8 2.02365 0.00052 0.00097 0.00239 0.00347 2.02712 A9 2.14152 -0.00028 -0.00040 -0.00121 -0.00150 2.14002 A10 2.10121 -0.00116 -0.00097 -0.00129 -0.00248 2.09873 A11 2.10744 0.00019 -0.00083 0.00014 -0.00059 2.10685 A12 2.07452 0.00097 0.00181 0.00117 0.00309 2.07761 A13 2.14606 -0.00068 0.00068 -0.00276 -0.00210 2.14396 A14 2.06415 0.00045 0.00099 -0.00038 0.00057 2.06471 A15 2.07291 0.00022 -0.00167 0.00298 0.00128 2.07419 A16 2.09957 0.00019 -0.00215 0.00338 0.00122 2.10079 A17 2.10458 0.00075 0.00059 0.00291 0.00337 2.10796 A18 2.07852 -0.00094 0.00161 -0.00711 -0.00564 2.07288 A19 2.07283 0.00120 0.00391 -0.00499 -0.00238 2.07045 A20 2.10816 -0.00548 -0.00849 -0.00257 -0.01224 2.09593 A21 2.10191 0.00432 0.00354 0.00916 0.01144 2.11335 A22 2.12708 -0.00177 0.00323 -0.01581 -0.01095 2.11613 A23 2.10415 -0.00026 0.00246 -0.01118 -0.00708 2.09707 A24 2.02611 0.00234 0.00431 -0.00260 0.00341 2.02952 A25 1.98174 0.00583 0.00358 0.01238 0.01595 1.99769 A26 2.07429 -0.00778 -0.00718 -0.01123 -0.01843 2.05586 A27 2.22547 0.00200 0.00373 -0.00073 0.00299 2.22846 D1 0.10453 0.00106 -0.01059 0.05867 0.04793 0.15246 D2 -3.06383 0.00097 -0.00855 0.03541 0.02675 -3.03708 D3 2.40128 -0.00261 -0.03229 0.07761 0.04534 2.44663 D4 -0.76707 -0.00270 -0.03025 0.05434 0.02417 -0.74290 D5 -2.00686 0.00066 -0.01933 0.08005 0.06072 -1.94613 D6 1.10797 0.00057 -0.01729 0.05678 0.03955 1.14752 D7 -0.12541 -0.00096 0.01295 -0.08461 -0.07155 -0.19696 D8 2.99065 0.00109 0.05561 -0.01284 0.04233 3.03298 D9 -2.36010 -0.00425 0.02787 -0.12221 -0.09398 -2.45408 D10 0.75596 -0.00219 0.07053 -0.05044 0.01990 0.77587 D11 1.97860 -0.00097 0.02363 -0.10133 -0.07757 1.90103 D12 -1.18853 0.00108 0.06629 -0.02957 0.03631 -1.15222 D13 0.71825 -0.00045 0.05662 -0.12299 -0.06612 0.65214 D14 -2.48105 0.00055 0.05913 -0.11588 -0.05650 -2.53755 D15 3.01813 0.00026 0.04383 -0.10154 -0.05798 2.96015 D16 -0.18117 0.00126 0.04634 -0.09443 -0.04836 -0.22953 D17 -1.24114 -0.00236 0.04569 -0.12464 -0.07894 -1.32008 D18 1.84274 -0.00136 0.04819 -0.11752 -0.06932 1.77342 D19 -0.04251 -0.00051 0.00253 -0.00598 -0.00332 -0.04584 D20 3.10630 -0.00004 0.00189 -0.01099 -0.00897 3.09733 D21 3.12768 -0.00042 0.00033 0.01883 0.01917 -3.13634 D22 -0.00669 0.00004 -0.00031 0.01381 0.01352 0.00683 D23 -0.00299 -0.00014 0.00363 -0.02413 -0.02038 -0.02336 D24 -3.13212 0.00056 0.00401 -0.00919 -0.00515 -3.13726 D25 3.13152 -0.00060 0.00425 -0.01922 -0.01484 3.11668 D26 0.00239 0.00010 0.00463 -0.00427 0.00039 0.00278 D27 -0.02190 0.00034 -0.00056 -0.00504 -0.00564 -0.02754 D28 -3.12867 0.00038 -0.00240 0.02281 0.02034 -3.10833 D29 3.10717 -0.00036 -0.00092 -0.02008 -0.02095 3.08622 D30 0.00040 -0.00032 -0.00276 0.00777 0.00503 0.00543 D31 0.08800 0.00031 -0.00788 0.06025 0.05233 0.14033 D32 -3.02815 -0.00159 -0.05095 -0.01108 -0.06237 -3.09052 D33 -3.08790 0.00031 -0.00609 0.03300 0.02705 -3.06085 D34 0.07913 -0.00159 -0.04916 -0.03832 -0.08766 -0.00852 D35 -0.22976 0.00033 0.01221 -0.05383 -0.04204 -0.27179 D36 -3.11955 -0.00145 -0.06908 0.08819 0.01913 -3.10042 D37 2.88588 0.00237 0.05558 0.01892 0.07448 2.96036 D38 -0.00391 0.00058 -0.02571 0.16094 0.13564 0.13173 Item Value Threshold Converged? Maximum Force 0.007777 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.168721 0.001800 NO RMS Displacement 0.038083 0.001200 NO Predicted change in Energy=-1.192725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198060 -0.081803 0.028826 2 6 0 0.028142 -0.175791 1.508225 3 6 0 1.066425 -0.009301 2.337280 4 6 0 2.387067 0.209777 1.810005 5 6 0 2.654569 0.232762 0.476101 6 6 0 1.621116 0.003546 -0.465755 7 7 0 1.874305 -0.034045 -1.756626 8 1 0 1.176537 -0.349016 -2.419974 9 1 0 2.831178 -0.012807 -2.088284 10 1 0 3.667106 0.370083 0.116034 11 1 0 3.205501 0.336611 2.509887 12 1 0 0.927352 -0.038557 3.409918 13 1 0 -0.980847 -0.338094 1.862777 14 7 0 -0.676550 -1.194934 -0.686370 15 8 0 -1.742462 -1.401125 -0.167006 16 8 0 -0.236523 -1.695529 -1.697935 17 1 0 -0.323937 0.824983 -0.306323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492088 0.000000 3 C 2.467443 1.339060 0.000000 4 C 2.837142 2.409204 1.438788 0.000000 5 C 2.516633 2.851370 2.458614 1.360656 0.000000 6 C 1.508967 2.542897 2.857420 2.410042 1.416919 7 N 2.449472 3.753353 4.172930 3.611541 2.380140 8 H 2.650555 4.096287 4.770639 4.435128 3.303073 9 H 3.379382 4.562724 4.764449 3.929814 2.582163 10 H 3.499441 3.934239 3.441134 2.129257 1.083392 11 H 3.921153 3.370682 2.173729 1.084323 2.109644 12 H 3.459121 2.108043 1.082012 2.179945 3.415285 13 H 2.195196 1.081716 2.127106 3.412594 3.932556 14 N 1.586036 2.520217 3.685939 4.194146 3.806049 15 O 2.354695 2.728164 4.012289 4.853514 4.734665 16 O 2.403056 3.557965 4.563332 4.776930 4.099164 17 H 1.098666 2.101925 3.101253 3.493833 3.135986 6 7 8 9 10 6 C 0.000000 7 N 1.316003 0.000000 8 H 2.034925 1.012975 0.000000 9 H 2.024134 1.012943 1.720723 0.000000 10 H 2.158450 2.623797 3.626483 2.388389 0.000000 11 H 3.387574 4.484707 5.374971 4.626596 2.438182 12 H 3.937502 5.252610 5.843468 5.818543 4.303825 13 H 3.508417 4.620002 4.795455 5.499839 5.015586 14 N 2.600826 2.999995 2.674864 3.958149 4.686202 15 O 3.657322 4.180527 3.834496 5.151400 5.699186 16 O 2.802845 2.686925 2.081148 3.520612 4.774469 17 H 2.117406 2.770122 2.845562 3.719143 4.039028 11 12 13 14 15 11 H 0.000000 12 H 2.478058 0.000000 13 H 4.289463 2.474791 0.000000 14 N 5.256617 4.548547 2.706460 0.000000 15 O 5.887939 4.666784 2.414562 1.203504 0.000000 16 O 5.803696 5.494572 3.882695 1.211397 2.167550 17 H 4.541639 4.015204 2.547405 2.085387 2.643327 16 17 16 O 0.000000 17 H 2.880487 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.251601 -0.236779 0.502494 2 6 0 0.458691 -1.520360 0.230033 3 6 0 1.752972 -1.537240 -0.112943 4 6 0 2.474394 -0.303780 -0.280982 5 6 0 1.892928 0.917314 -0.131939 6 6 0 0.512482 1.021261 0.170088 7 7 0 -0.076711 2.194481 0.261039 8 1 0 -1.084831 2.272888 0.321558 9 1 0 0.424057 3.036630 0.003996 10 1 0 2.460485 1.825376 -0.296379 11 1 0 3.520166 -0.354230 -0.563066 12 1 0 2.271128 -2.474195 -0.269081 13 1 0 -0.118904 -2.424017 0.371086 14 7 0 -1.716005 -0.291339 -0.104180 15 8 0 -2.254272 -1.363739 -0.011176 16 8 0 -2.180571 0.734051 -0.551659 17 1 0 -0.483544 -0.209435 1.576049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1784909 1.2695839 0.8407215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.2533461569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.85D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999890 -0.002454 0.000047 -0.014621 Ang= -1.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.575144040 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0037 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 -0.000141382 -0.003616933 0.000101795 2 6 -0.001537480 0.000334692 -0.000947103 3 6 0.000547358 0.000589595 0.000768814 4 6 -0.000325182 -0.000306465 0.002190278 5 6 0.000321262 -0.002008353 -0.002841014 6 6 -0.000019158 0.004233903 -0.004104295 7 7 0.002408412 -0.003846989 0.003271169 8 1 -0.002010139 -0.000013370 0.000593837 9 1 0.000675468 0.002530599 0.000526812 10 1 -0.000046541 -0.000008632 -0.000027242 11 1 -0.000010919 0.000466818 -0.000286703 12 1 -0.000242588 -0.000218308 -0.000088704 13 1 0.000297080 -0.000261527 0.000063375 14 7 -0.001423220 0.004373086 0.005542568 15 8 -0.000126067 -0.001437253 -0.000216806 16 8 0.000866823 -0.001905904 -0.004148315 17 1 0.000766273 0.001095040 -0.000398467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542568 RMS 0.001933429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004566427 RMS 0.000958506 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -9.69D-04 DEPred=-1.19D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.2000D+00 9.7303D-01 Trust test= 8.12D-01 RLast= 3.24D-01 DXMaxT set to 9.73D-01 ITU= 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00339 0.00702 0.00978 0.01252 Eigenvalues --- 0.01581 0.01614 0.02049 0.02682 0.02842 Eigenvalues --- 0.02921 0.03564 0.05770 0.06551 0.07262 Eigenvalues --- 0.15682 0.15907 0.15946 0.15980 0.15997 Eigenvalues --- 0.16223 0.19349 0.20698 0.21979 0.22339 Eigenvalues --- 0.23527 0.24622 0.25268 0.27841 0.29786 Eigenvalues --- 0.30728 0.31933 0.33094 0.33214 0.33222 Eigenvalues --- 0.33400 0.34479 0.42896 0.43885 0.44590 Eigenvalues --- 0.51688 0.53652 0.55414 0.92967 0.94839 RFO step: Lambda=-1.39250668D-03 EMin= 1.52791296D-03 Quartic linear search produced a step of -0.11878. Iteration 1 RMS(Cart)= 0.05787050 RMS(Int)= 0.00439662 Iteration 2 RMS(Cart)= 0.00475372 RMS(Int)= 0.00120711 Iteration 3 RMS(Cart)= 0.00003201 RMS(Int)= 0.00120674 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00120674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81964 -0.00025 -0.00038 0.00092 0.00056 2.82020 R2 2.85153 0.00106 0.00156 -0.00633 -0.00474 2.84680 R3 2.99717 -0.00088 0.00111 -0.00397 -0.00285 2.99432 R4 2.07618 0.00066 -0.00021 0.00294 0.00273 2.07890 R5 2.53046 0.00074 -0.00017 0.00201 0.00183 2.53229 R6 2.04415 -0.00022 0.00018 -0.00234 -0.00216 2.04198 R7 2.71891 0.00017 0.00037 0.00294 0.00329 2.72220 R8 2.04471 -0.00005 -0.00003 -0.00022 -0.00026 2.04445 R9 2.57127 0.00206 -0.00043 0.00615 0.00570 2.57696 R10 2.04907 -0.00014 -0.00002 -0.00069 -0.00072 2.04836 R11 2.67759 -0.00102 0.00100 -0.00539 -0.00439 2.67320 R12 2.04731 -0.00004 0.00002 -0.00054 -0.00051 2.04680 R13 2.48688 -0.00406 -0.00132 -0.00205 -0.00337 2.48352 R14 1.91424 0.00100 -0.00084 0.00604 0.00520 1.91944 R15 1.91419 0.00052 -0.00027 0.00248 0.00221 1.91639 R16 2.27429 0.00026 0.00014 -0.00079 -0.00065 2.27364 R17 2.28921 0.00457 -0.00008 0.00479 0.00471 2.29392 A1 2.02187 0.00028 0.00008 0.00361 0.00361 2.02548 A2 1.91781 -0.00099 -0.00355 0.02165 0.01805 1.93586 A3 1.87584 -0.00004 -0.00023 -0.00435 -0.00461 1.87123 A4 1.99539 0.00124 0.00254 -0.00406 -0.00172 1.99366 A5 1.87696 -0.00075 0.00127 -0.01811 -0.01684 1.86012 A6 1.75148 0.00017 -0.00014 -0.00158 -0.00169 1.74978 A7 2.11500 0.00009 0.00032 -0.00297 -0.00263 2.11236 A8 2.02712 0.00012 -0.00041 0.00301 0.00257 2.02969 A9 2.14002 -0.00021 0.00018 -0.00064 -0.00049 2.13953 A10 2.09873 -0.00019 0.00029 -0.00272 -0.00243 2.09630 A11 2.10685 -0.00020 0.00007 -0.00158 -0.00151 2.10533 A12 2.07761 0.00039 -0.00037 0.00429 0.00392 2.08153 A13 2.14396 -0.00011 0.00025 -0.00046 -0.00024 2.14372 A14 2.06471 0.00032 -0.00007 0.00159 0.00152 2.06624 A15 2.07419 -0.00020 -0.00015 -0.00138 -0.00153 2.07266 A16 2.10079 0.00004 -0.00015 0.00073 0.00059 2.10138 A17 2.10796 0.00002 -0.00040 0.00295 0.00257 2.11052 A18 2.07288 -0.00005 0.00067 -0.00399 -0.00331 2.06957 A19 2.07045 -0.00003 0.00028 -0.00244 -0.00206 2.06839 A20 2.09593 0.00132 0.00145 -0.00006 0.00142 2.09735 A21 2.11335 -0.00124 -0.00136 0.00412 0.00280 2.11615 A22 2.11613 -0.00156 0.00130 0.00301 -0.00198 2.11415 A23 2.09707 0.00018 0.00084 0.01606 0.01061 2.10767 A24 2.02952 0.00185 -0.00041 0.03465 0.02793 2.05745 A25 1.99769 0.00126 -0.00189 0.01584 0.01394 2.01162 A26 2.05586 0.00015 0.00219 -0.00876 -0.00659 2.04927 A27 2.22846 -0.00140 -0.00036 -0.00656 -0.00693 2.22153 D1 0.15246 -0.00030 -0.00569 0.02855 0.02288 0.17534 D2 -3.03708 -0.00036 -0.00318 0.01477 0.01159 -3.02548 D3 2.44663 0.00078 -0.00539 0.04690 0.04162 2.48825 D4 -0.74290 0.00072 -0.00287 0.03312 0.03033 -0.71257 D5 -1.94613 0.00051 -0.00721 0.05274 0.04556 -1.90058 D6 1.14752 0.00045 -0.00470 0.03896 0.03426 1.18178 D7 -0.19696 0.00044 0.00850 -0.02635 -0.01789 -0.21485 D8 3.03298 -0.00005 -0.00503 -0.04721 -0.05216 2.98082 D9 -2.45408 0.00040 0.01116 -0.05793 -0.04676 -2.50084 D10 0.77587 -0.00008 -0.00236 -0.07879 -0.08103 0.69483 D11 1.90103 0.00002 0.00921 -0.04309 -0.03390 1.86713 D12 -1.15222 -0.00047 -0.00431 -0.06395 -0.06817 -1.22039 D13 0.65214 -0.00089 0.00785 -0.16658 -0.15878 0.49336 D14 -2.53755 -0.00063 0.00671 -0.15614 -0.14949 -2.68703 D15 2.96015 -0.00031 0.00689 -0.14479 -0.13786 2.82229 D16 -0.22953 -0.00005 0.00574 -0.13435 -0.12857 -0.35809 D17 -1.32008 -0.00058 0.00938 -0.16858 -0.15920 -1.47927 D18 1.77342 -0.00032 0.00823 -0.15815 -0.14990 1.62352 D19 -0.04584 0.00007 0.00039 -0.01102 -0.01058 -0.05641 D20 3.09733 0.00006 0.00107 -0.00584 -0.00477 3.09256 D21 -3.13634 0.00013 -0.00228 0.00358 0.00136 -3.13498 D22 0.00683 0.00011 -0.00161 0.00875 0.00717 0.01400 D23 -0.02336 0.00000 0.00242 -0.00989 -0.00747 -0.03083 D24 -3.13726 -0.00017 0.00061 0.00111 0.00173 -3.13553 D25 3.11668 0.00002 0.00176 -0.01498 -0.01321 3.10347 D26 0.00278 -0.00016 -0.00005 -0.00398 -0.00400 -0.00122 D27 -0.02754 0.00015 0.00067 0.01158 0.01225 -0.01529 D28 -3.10833 -0.00003 -0.00242 0.01767 0.01527 -3.09306 D29 3.08622 0.00034 0.00249 0.00056 0.00306 3.08927 D30 0.00543 0.00016 -0.00060 0.00665 0.00608 0.01151 D31 0.14033 -0.00042 -0.00622 0.00714 0.00093 0.14126 D32 -3.09052 0.00020 0.00741 0.02799 0.03551 -3.05502 D33 -3.06085 -0.00025 -0.00321 0.00141 -0.00183 -3.06268 D34 -0.00852 0.00038 0.01041 0.02226 0.03275 0.02423 D35 -0.27179 0.00054 0.00499 0.03140 0.03670 -0.23509 D36 -3.10042 -0.00154 -0.00227 -0.17687 -0.17935 3.00342 D37 2.96036 -0.00002 -0.00885 0.01037 0.00173 2.96208 D38 0.13173 -0.00210 -0.01611 -0.19791 -0.21432 -0.08259 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.285779 0.001800 NO RMS Displacement 0.058352 0.001200 NO Predicted change in Energy=-9.136733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204964 -0.090402 0.034583 2 6 0 0.028752 -0.181912 1.513699 3 6 0 1.063031 0.003384 2.345333 4 6 0 2.384258 0.227097 1.816723 5 6 0 2.655539 0.227156 0.480308 6 6 0 1.626333 -0.016579 -0.459057 7 7 0 1.885366 -0.116021 -1.743655 8 1 0 1.180016 -0.441782 -2.397915 9 1 0 2.820585 0.050692 -2.098612 10 1 0 3.668279 0.354365 0.117923 11 1 0 3.201517 0.367979 2.514700 12 1 0 0.919251 -0.019657 3.417364 13 1 0 -0.979242 -0.346890 1.866350 14 7 0 -0.686490 -1.168809 -0.709107 15 8 0 -1.690537 -1.492217 -0.130409 16 8 0 -0.314145 -1.544301 -1.801759 17 1 0 -0.290441 0.834658 -0.295690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492383 0.000000 3 C 2.466707 1.340031 0.000000 4 C 2.833047 2.409879 1.440527 0.000000 5 C 2.510943 2.852234 2.462616 1.363671 0.000000 6 C 1.506460 2.543888 2.860475 2.411017 1.414595 7 N 2.446740 3.749894 4.172567 3.611497 2.378434 8 H 2.644096 4.085788 4.765529 4.434047 3.302850 9 H 3.378151 4.571348 4.779110 3.943520 2.590215 10 H 3.492752 3.934709 3.445557 2.133267 1.083119 11 H 3.916686 3.372065 2.175945 1.083943 2.111083 12 H 3.458095 2.107904 1.081875 2.183846 3.420806 13 H 2.196247 1.080571 2.126733 3.412485 3.932210 14 N 1.584527 2.535035 3.710049 4.214007 3.812162 15 O 2.363309 2.715869 3.993527 4.832320 4.713555 16 O 2.399052 3.600825 4.635765 4.848984 4.143056 17 H 1.100109 2.099806 3.081867 3.461998 3.106450 6 7 8 9 10 6 C 0.000000 7 N 1.314221 0.000000 8 H 2.034494 1.015724 0.000000 9 H 2.029508 1.014112 1.738844 0.000000 10 H 2.154078 2.620213 3.626947 2.392454 0.000000 11 H 3.387082 4.483313 5.373636 4.639874 2.441842 12 H 3.940383 5.251550 5.836409 5.834897 4.310842 13 H 3.507941 4.614262 4.780728 5.506150 5.014799 14 N 2.596018 2.965315 2.620016 3.964527 4.687009 15 O 3.645154 4.157350 3.805926 5.157966 5.673486 16 O 2.811092 2.623206 1.950248 3.529682 4.811426 17 H 2.103643 2.781102 2.865465 3.680164 4.009142 11 12 13 14 15 11 H 0.000000 12 H 2.484713 0.000000 13 H 4.290704 2.473257 0.000000 14 N 5.279322 4.574573 2.719234 0.000000 15 O 5.864224 4.643934 2.409307 1.203161 0.000000 16 O 5.886299 5.575398 3.915505 1.213888 2.165775 17 H 4.506645 3.997497 2.558305 2.083662 2.720650 16 17 16 O 0.000000 17 H 2.815715 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.238579 -0.244768 0.489233 2 6 0 0.502420 -1.514009 0.230086 3 6 0 1.804002 -1.501310 -0.088357 4 6 0 2.495252 -0.248365 -0.253941 5 6 0 1.874266 0.959862 -0.134936 6 6 0 0.489313 1.028417 0.144856 7 7 0 -0.145395 2.178980 0.167830 8 1 0 -1.159275 2.218576 0.214466 9 1 0 0.358648 3.051733 0.055295 10 1 0 2.413850 1.882622 -0.309611 11 1 0 3.546508 -0.270653 -0.517184 12 1 0 2.345665 -2.426957 -0.230600 13 1 0 -0.053623 -2.429949 0.369742 14 7 0 -1.714538 -0.324749 -0.081621 15 8 0 -2.188706 -1.429650 -0.125820 16 8 0 -2.254340 0.719722 -0.383645 17 1 0 -0.447918 -0.204537 1.568491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2019704 1.2685407 0.8340179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.4666542554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.90D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999918 -0.001127 -0.000952 -0.012724 Ang= -1.47 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. SCF Done: E(RB3LYP) = -492.575567261 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0037 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 -0.002993081 -0.004043193 -0.000357511 2 6 -0.000677781 0.000385145 -0.001446507 3 6 0.000589328 0.000651837 -0.000996348 4 6 -0.000279294 -0.000562856 -0.000514221 5 6 0.000479445 0.001323708 0.001655067 6 6 0.000970560 -0.001013015 -0.006495578 7 7 0.003318959 0.004056898 0.000858348 8 1 -0.000682005 0.000923803 0.001650446 9 1 0.000124010 -0.002136457 0.001824014 10 1 0.000240524 0.000019471 0.000387632 11 1 0.000132629 0.000175254 -0.000056573 12 1 0.000060248 0.000042697 -0.000003107 13 1 -0.000271579 -0.000717996 0.000313205 14 7 -0.000294666 0.001865029 0.008520098 15 8 0.000203636 -0.000224891 -0.000906226 16 8 -0.001677239 -0.001742489 -0.004377719 17 1 0.000756304 0.000997055 -0.000055018 ------------------------------------------------------------------- Cartesian Forces: Max 0.008520098 RMS 0.002096713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270044 RMS 0.001763764 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.23D-04 DEPred=-9.14D-04 R= 4.63D-01 Trust test= 4.63D-01 RLast= 4.90D-01 DXMaxT set to 9.73D-01 ITU= 0 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00360 0.00788 0.01171 0.01574 Eigenvalues --- 0.01594 0.02031 0.02075 0.02696 0.02841 Eigenvalues --- 0.02938 0.03405 0.05832 0.06702 0.07361 Eigenvalues --- 0.15209 0.15878 0.15909 0.15981 0.16014 Eigenvalues --- 0.16245 0.19475 0.20859 0.21982 0.22432 Eigenvalues --- 0.23744 0.24069 0.25677 0.27874 0.29764 Eigenvalues --- 0.30789 0.31917 0.33091 0.33204 0.33224 Eigenvalues --- 0.33401 0.37638 0.41827 0.44579 0.44851 Eigenvalues --- 0.51984 0.53671 0.55397 0.92143 0.93790 RFO step: Lambda=-1.35937397D-03 EMin= 9.99761247D-04 Quartic linear search produced a step of -0.29019. Iteration 1 RMS(Cart)= 0.06190670 RMS(Int)= 0.00453398 Iteration 2 RMS(Cart)= 0.00471679 RMS(Int)= 0.00035229 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00035166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82020 -0.00114 -0.00016 -0.00194 -0.00206 2.81814 R2 2.84680 0.00562 0.00137 0.00960 0.01104 2.85783 R3 2.99432 -0.00045 0.00083 -0.00316 -0.00234 2.99198 R4 2.07890 0.00051 -0.00079 0.00419 0.00340 2.08231 R5 2.53229 -0.00022 -0.00053 0.00096 0.00041 2.53270 R6 2.04198 0.00047 0.00063 -0.00102 -0.00039 2.04159 R7 2.72220 -0.00119 -0.00095 -0.00011 -0.00113 2.72108 R8 2.04445 -0.00001 0.00007 -0.00048 -0.00041 2.04404 R9 2.57696 -0.00157 -0.00165 0.00190 0.00020 2.57717 R10 2.04836 0.00009 0.00021 -0.00052 -0.00032 2.04804 R11 2.67320 0.00167 0.00127 -0.00286 -0.00157 2.67163 R12 2.04680 0.00010 0.00015 -0.00015 -0.00000 2.04680 R13 2.48352 -0.00391 0.00098 -0.01751 -0.01654 2.46698 R14 1.91944 -0.00089 -0.00151 0.00426 0.00275 1.92219 R15 1.91639 -0.00088 -0.00064 0.00071 0.00007 1.91646 R16 2.27364 -0.00055 0.00019 -0.00172 -0.00153 2.27211 R17 2.29392 0.00397 -0.00137 0.00609 0.00473 2.29864 A1 2.02548 -0.00085 -0.00105 0.00163 0.00043 2.02591 A2 1.93586 -0.00488 -0.00524 0.00263 -0.00294 1.93292 A3 1.87123 0.00045 0.00134 -0.01403 -0.01285 1.85839 A4 1.99366 0.00627 0.00050 0.03006 0.03052 2.02418 A5 1.86012 -0.00109 0.00489 -0.02368 -0.01885 1.84127 A6 1.74978 0.00009 0.00049 -0.00273 -0.00206 1.74772 A7 2.11236 0.00059 0.00076 -0.00003 0.00083 2.11320 A8 2.02969 -0.00006 -0.00075 0.00206 0.00127 2.03096 A9 2.13953 -0.00054 0.00014 -0.00231 -0.00221 2.13732 A10 2.09630 0.00087 0.00071 -0.00072 -0.00004 2.09626 A11 2.10533 -0.00037 0.00044 -0.00086 -0.00042 2.10491 A12 2.08153 -0.00050 -0.00114 0.00153 0.00039 2.08192 A13 2.14372 0.00020 0.00007 -0.00133 -0.00130 2.14242 A14 2.06624 0.00006 -0.00044 0.00154 0.00113 2.06736 A15 2.07266 -0.00025 0.00044 -0.00032 0.00015 2.07280 A16 2.10138 0.00070 -0.00017 0.00571 0.00555 2.10693 A17 2.11052 -0.00081 -0.00074 -0.00158 -0.00235 2.10817 A18 2.06957 0.00009 0.00096 -0.00363 -0.00269 2.06688 A19 2.06839 -0.00143 0.00060 -0.00631 -0.00566 2.06273 A20 2.09735 0.00532 -0.00041 0.01448 0.01391 2.11126 A21 2.11615 -0.00389 -0.00081 -0.00910 -0.01004 2.10611 A22 2.11415 -0.00122 0.00057 -0.01617 -0.01383 2.10032 A23 2.10767 -0.00073 -0.00308 -0.00041 -0.00173 2.10595 A24 2.05745 0.00184 -0.00810 0.02371 0.01738 2.07483 A25 2.01162 -0.00088 -0.00404 0.00861 0.00437 2.01599 A26 2.04927 0.00347 0.00191 0.00138 0.00310 2.05237 A27 2.22153 -0.00263 0.00201 -0.01126 -0.00944 2.21209 D1 0.17534 -0.00078 -0.00664 0.01633 0.00974 0.18508 D2 -3.02548 -0.00094 -0.00336 0.01101 0.00770 -3.01779 D3 2.48825 0.00269 -0.01208 0.06488 0.05267 2.54092 D4 -0.71257 0.00253 -0.00880 0.05956 0.05062 -0.66195 D5 -1.90058 0.00081 -0.01322 0.05578 0.04254 -1.85804 D6 1.18178 0.00065 -0.00994 0.05046 0.04050 1.22228 D7 -0.21485 0.00050 0.00519 -0.00277 0.00242 -0.21244 D8 2.98082 0.00069 0.01514 0.01689 0.03218 3.01300 D9 -2.50084 0.00222 0.01357 -0.03960 -0.02631 -2.52714 D10 0.69483 0.00242 0.02351 -0.01995 0.00346 0.69830 D11 1.86713 -0.00025 0.00984 -0.03684 -0.02696 1.84017 D12 -1.22039 -0.00005 0.01978 -0.01719 0.00281 -1.21758 D13 0.49336 -0.00031 0.04608 -0.21745 -0.17151 0.32185 D14 -2.68703 -0.00136 0.04338 -0.25001 -0.20676 -2.89379 D15 2.82229 -0.00036 0.04000 -0.18388 -0.14377 2.67853 D16 -0.35809 -0.00141 0.03731 -0.21644 -0.17901 -0.53711 D17 -1.47927 0.00089 0.04620 -0.20120 -0.15499 -1.63427 D18 1.62352 -0.00016 0.04350 -0.23376 -0.19024 1.43328 D19 -0.05641 0.00056 0.00307 -0.01252 -0.00953 -0.06595 D20 3.09256 0.00010 0.00138 -0.00346 -0.00210 3.09046 D21 -3.13498 0.00071 -0.00039 -0.00701 -0.00749 3.14072 D22 0.01400 0.00025 -0.00208 0.00204 -0.00006 0.01394 D23 -0.03083 -0.00011 0.00217 -0.00507 -0.00289 -0.03373 D24 -3.13553 -0.00041 -0.00050 -0.00158 -0.00202 -3.13755 D25 3.10347 0.00035 0.00383 -0.01402 -0.01023 3.09324 D26 -0.00122 0.00005 0.00116 -0.01053 -0.00936 -0.01058 D27 -0.01529 -0.00049 -0.00355 0.01793 0.01448 -0.00082 D28 -3.09306 -0.00021 -0.00443 0.00873 0.00440 -3.08866 D29 3.08927 -0.00018 -0.00089 0.01447 0.01362 3.10289 D30 0.01151 0.00010 -0.00177 0.00527 0.00354 0.01505 D31 0.14126 0.00018 -0.00027 -0.01361 -0.01392 0.12734 D32 -3.05502 0.00028 -0.01030 -0.03272 -0.04283 -3.09784 D33 -3.06268 -0.00013 0.00053 -0.00456 -0.00408 -3.06676 D34 0.02423 -0.00003 -0.00950 -0.02367 -0.03298 -0.00876 D35 -0.23509 0.00057 -0.01065 0.06161 0.05086 -0.18424 D36 3.00342 0.00192 0.05204 -0.02783 0.02422 3.02763 D37 2.96208 0.00069 -0.00050 0.08170 0.08120 3.04329 D38 -0.08259 0.00203 0.06219 -0.00774 0.05456 -0.02803 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.320900 0.001800 NO RMS Displacement 0.062346 0.001200 NO Predicted change in Energy=-9.798857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213824 -0.122754 0.026473 2 6 0 0.030928 -0.193761 1.504805 3 6 0 1.056961 0.020860 2.339944 4 6 0 2.379461 0.245523 1.816566 5 6 0 2.660086 0.214123 0.482341 6 6 0 1.642466 -0.046953 -0.463715 7 7 0 1.920840 -0.124976 -1.736771 8 1 0 1.202833 -0.396898 -2.403987 9 1 0 2.867183 0.024437 -2.069350 10 1 0 3.675298 0.339271 0.126215 11 1 0 3.190148 0.412472 2.516197 12 1 0 0.905907 0.014016 3.410981 13 1 0 -0.975974 -0.367164 1.855901 14 7 0 -0.715353 -1.175643 -0.704868 15 8 0 -1.633135 -1.597377 -0.052594 16 8 0 -0.483958 -1.414319 -1.874952 17 1 0 -0.260477 0.815904 -0.302408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491294 0.000000 3 C 2.466506 1.340247 0.000000 4 C 2.833733 2.409517 1.439932 0.000000 5 C 2.511075 2.850311 2.461310 1.363779 0.000000 6 C 1.512300 2.548270 2.864946 2.414204 1.413765 7 N 2.454168 3.752908 4.169791 3.601917 2.363457 8 H 2.638263 4.085741 4.764523 4.428343 3.290565 9 H 3.384443 4.567991 4.766423 3.922638 2.567098 10 H 3.493597 3.932692 3.443497 2.131964 1.083118 11 H 3.917104 3.372107 2.175985 1.083776 2.111133 12 H 3.457250 2.107668 1.081659 2.183373 3.419667 13 H 2.195942 1.080365 2.125485 3.411140 3.930076 14 N 1.583290 2.530550 3.720699 4.237360 3.838555 15 O 2.364746 2.676703 3.947094 4.794890 4.690356 16 O 2.402178 3.630100 4.711636 4.957978 4.253665 17 H 1.101908 2.090541 3.057739 3.432879 3.083450 6 7 8 9 10 6 C 0.000000 7 N 1.305470 0.000000 8 H 2.019999 1.017179 0.000000 9 H 2.020666 1.014149 1.749162 0.000000 10 H 2.151648 2.600839 3.613440 2.360651 0.000000 11 H 3.389139 4.470764 5.367748 4.613255 2.439825 12 H 3.944554 5.248691 5.837026 5.820716 4.308713 13 H 3.512746 4.621415 4.784844 5.507341 5.012504 14 N 2.625150 3.019642 2.678224 4.017035 4.718420 15 O 3.647246 4.199423 3.874650 5.191382 5.653498 16 O 2.895334 2.732134 2.039678 3.652117 4.937525 17 H 2.095647 2.775031 2.833513 3.678419 3.987634 11 12 13 14 15 11 H 0.000000 12 H 2.485390 0.000000 13 H 4.289568 2.470840 0.000000 14 N 5.305687 4.580829 2.697981 0.000000 15 O 5.822564 4.586903 2.363819 1.202350 0.000000 16 O 6.009859 5.649155 3.906133 1.216390 2.162199 17 H 4.473714 3.974008 2.563179 2.082101 2.787565 16 17 16 O 0.000000 17 H 2.738016 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.246097 -0.220071 0.459678 2 6 0 0.482631 -1.503504 0.245868 3 6 0 1.792255 -1.516369 -0.038703 4 6 0 2.503511 -0.278034 -0.223210 5 6 0 1.893238 0.939908 -0.159350 6 6 0 0.506214 1.040203 0.095278 7 7 0 -0.086098 2.203499 0.108036 8 1 0 -1.096655 2.264466 0.206579 9 1 0 0.443811 3.055335 -0.040521 10 1 0 2.449250 1.849388 -0.351289 11 1 0 3.561120 -0.319825 -0.456210 12 1 0 2.323308 -2.452581 -0.145825 13 1 0 -0.088122 -2.409246 0.390993 14 7 0 -1.731193 -0.321703 -0.079734 15 8 0 -2.148971 -1.437830 -0.239003 16 8 0 -2.354101 0.714467 -0.213684 17 1 0 -0.437620 -0.146003 1.542284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2015000 1.2551636 0.8230644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.2096262503 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.88D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.002711 -0.000875 0.003048 Ang= 0.48 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. SCF Done: E(RB3LYP) = -492.575957891 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0037 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 -0.003458237 -0.000951063 -0.000508237 2 6 0.000851549 0.000369667 -0.000392783 3 6 0.000259381 0.000282180 -0.000852436 4 6 -0.000113369 -0.001299513 -0.001145591 5 6 0.001264259 0.000155945 0.004258953 6 6 -0.002248967 0.000270851 0.003015747 7 7 -0.001961004 -0.000398492 -0.007329275 8 1 0.000705794 -0.000377694 0.000131641 9 1 -0.000946622 -0.001645601 0.000170116 10 1 0.000289616 0.000297187 0.000290119 11 1 0.000175336 0.000281546 0.000027738 12 1 0.000044203 0.000294163 0.000137721 13 1 -0.000094596 -0.000583264 0.000289774 14 7 -0.000223509 0.002670061 0.003596826 15 8 -0.000312626 -0.001574180 0.000720198 16 8 0.005297134 0.001955908 -0.002138030 17 1 0.000471657 0.000252300 -0.000272481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007329275 RMS 0.001852196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008361894 RMS 0.002201447 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.91D-04 DEPred=-9.80D-04 R= 3.99D-01 Trust test= 3.99D-01 RLast= 4.65D-01 DXMaxT set to 9.73D-01 ITU= 0 0 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00364 0.00807 0.01210 0.01473 Eigenvalues --- 0.01581 0.01675 0.02139 0.02683 0.02843 Eigenvalues --- 0.02944 0.03406 0.05897 0.06786 0.07537 Eigenvalues --- 0.14796 0.15872 0.15899 0.15981 0.16002 Eigenvalues --- 0.16210 0.20196 0.21205 0.21985 0.22428 Eigenvalues --- 0.23278 0.23849 0.25429 0.27826 0.29082 Eigenvalues --- 0.30867 0.31927 0.33098 0.33222 0.33234 Eigenvalues --- 0.33401 0.41291 0.43901 0.44557 0.51625 Eigenvalues --- 0.53596 0.55380 0.64129 0.91553 0.93686 RFO step: Lambda=-6.22091829D-04 EMin= 1.41159883D-03 Quartic linear search produced a step of -0.33964. Iteration 1 RMS(Cart)= 0.02169187 RMS(Int)= 0.00062608 Iteration 2 RMS(Cart)= 0.00058392 RMS(Int)= 0.00026870 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81814 -0.00073 0.00070 -0.00334 -0.00266 2.81548 R2 2.85783 -0.00274 -0.00375 0.00592 0.00216 2.85999 R3 2.99198 -0.00583 0.00079 -0.01278 -0.01199 2.97999 R4 2.08231 0.00009 -0.00115 0.00268 0.00153 2.08383 R5 2.53270 0.00000 -0.00014 -0.00027 -0.00040 2.53230 R6 2.04159 0.00028 0.00013 0.00104 0.00117 2.04277 R7 2.72108 -0.00003 0.00038 -0.00197 -0.00157 2.71950 R8 2.04404 0.00013 0.00014 0.00044 0.00058 2.04461 R9 2.57717 -0.00124 -0.00007 -0.00311 -0.00316 2.57401 R10 2.04804 0.00019 0.00011 0.00057 0.00068 2.04872 R11 2.67163 0.00326 0.00053 0.00905 0.00959 2.68121 R12 2.04680 0.00021 0.00000 0.00059 0.00059 2.04738 R13 2.46698 0.00653 0.00562 0.00165 0.00727 2.47425 R14 1.92219 -0.00048 -0.00093 -0.00094 -0.00187 1.92032 R15 1.91646 -0.00118 -0.00002 -0.00221 -0.00223 1.91423 R16 2.27211 0.00118 0.00052 0.00007 0.00059 2.27270 R17 2.29864 0.00268 -0.00161 0.00469 0.00308 2.30173 A1 2.02591 0.00135 -0.00014 0.00080 0.00070 2.02661 A2 1.93292 0.00516 0.00100 0.00523 0.00629 1.93920 A3 1.85839 -0.00044 0.00436 -0.00120 0.00317 1.86156 A4 2.02418 -0.00756 -0.01036 -0.00628 -0.01660 2.00758 A5 1.84127 0.00076 0.00640 -0.00633 0.00012 1.84139 A6 1.74772 0.00094 0.00070 0.00843 0.00905 1.75678 A7 2.11320 -0.00087 -0.00028 -0.00088 -0.00120 2.11200 A8 2.03096 0.00060 -0.00043 0.00249 0.00207 2.03304 A9 2.13732 0.00030 0.00075 -0.00133 -0.00057 2.13675 A10 2.09626 0.00037 0.00001 0.00277 0.00279 2.09905 A11 2.10491 -0.00006 0.00014 -0.00178 -0.00164 2.10327 A12 2.08192 -0.00031 -0.00013 -0.00107 -0.00120 2.08072 A13 2.14242 0.00023 0.00044 0.00027 0.00072 2.14313 A14 2.06736 -0.00000 -0.00038 0.00130 0.00089 2.06826 A15 2.07280 -0.00022 -0.00005 -0.00131 -0.00138 2.07142 A16 2.10693 -0.00066 -0.00188 -0.00004 -0.00192 2.10501 A17 2.10817 -0.00008 0.00080 -0.00102 -0.00022 2.10795 A18 2.06688 0.00075 0.00091 0.00153 0.00244 2.06931 A19 2.06273 -0.00051 0.00192 -0.00299 -0.00108 2.06165 A20 2.11126 -0.00438 -0.00472 0.00188 -0.00280 2.10845 A21 2.10611 0.00493 0.00341 0.00128 0.00472 2.11083 A22 2.10032 0.00015 0.00470 -0.00921 -0.00590 2.09442 A23 2.10595 0.00025 0.00059 -0.00295 -0.00375 2.10220 A24 2.07483 -0.00049 -0.00590 0.00672 -0.00059 2.07424 A25 2.01599 0.00471 -0.00148 0.01121 0.00976 2.02576 A26 2.05237 -0.00836 -0.00105 -0.01208 -0.01309 2.03928 A27 2.21209 0.00375 0.00321 0.00099 0.00424 2.21633 D1 0.18508 0.00113 -0.00331 0.00760 0.00428 0.18936 D2 -3.01779 0.00154 -0.00261 0.01269 0.01007 -3.00772 D3 2.54092 -0.00340 -0.01789 0.00452 -0.01336 2.52756 D4 -0.66195 -0.00300 -0.01719 0.00961 -0.00757 -0.66952 D5 -1.85804 -0.00029 -0.01445 0.01593 0.00148 -1.85656 D6 1.22228 0.00011 -0.01375 0.02102 0.00727 1.22955 D7 -0.21244 -0.00038 -0.00082 0.00241 0.00160 -0.21084 D8 3.01300 -0.00119 -0.01093 0.00003 -0.01092 3.00208 D9 -2.52714 -0.00159 0.00894 0.00027 0.00926 -2.51789 D10 0.69830 -0.00239 -0.00118 -0.00211 -0.00326 0.69504 D11 1.84017 0.00036 0.00916 -0.00305 0.00606 1.84623 D12 -1.21758 -0.00044 -0.00096 -0.00543 -0.00646 -1.22404 D13 0.32185 -0.00010 0.05825 -0.08731 -0.02899 0.29286 D14 -2.89379 0.00141 0.07022 -0.08553 -0.01525 -2.90904 D15 2.67853 -0.00029 0.04883 -0.08693 -0.03812 2.64041 D16 -0.53711 0.00122 0.06080 -0.08516 -0.02438 -0.56149 D17 -1.63427 -0.00185 0.05264 -0.09183 -0.03924 -1.67350 D18 1.43328 -0.00034 0.06461 -0.09006 -0.02550 1.40778 D19 -0.06595 -0.00102 0.00324 -0.01113 -0.00788 -0.07383 D20 3.09046 -0.00032 0.00071 -0.00502 -0.00430 3.08616 D21 3.14072 -0.00145 0.00254 -0.01667 -0.01412 3.12660 D22 0.01394 -0.00076 0.00002 -0.01056 -0.01054 0.00341 D23 -0.03373 0.00043 0.00098 0.00491 0.00590 -0.02783 D24 -3.13755 0.00034 0.00069 -0.00288 -0.00221 -3.13976 D25 3.09324 -0.00026 0.00348 -0.00112 0.00236 3.09560 D26 -0.01058 -0.00034 0.00318 -0.00892 -0.00575 -0.01633 D27 -0.00082 0.00036 -0.00492 0.00501 0.00008 -0.00074 D28 -3.08866 -0.00008 -0.00149 -0.00545 -0.00696 -3.09562 D29 3.10289 0.00045 -0.00463 0.01288 0.00825 3.11114 D30 0.01505 0.00001 -0.00120 0.00242 0.00120 0.01626 D31 0.12734 -0.00042 0.00473 -0.00850 -0.00377 0.12357 D32 -3.09784 -0.00008 0.01455 -0.00610 0.00839 -3.08946 D33 -3.06676 -0.00001 0.00139 0.00164 0.00305 -3.06371 D34 -0.00876 0.00032 0.01120 0.00405 0.01520 0.00645 D35 -0.18424 -0.00018 -0.01727 -0.01033 -0.02748 -0.21172 D36 3.02763 0.00145 -0.00822 0.08053 0.07223 3.09986 D37 3.04329 -0.00072 -0.02758 -0.01257 -0.04006 3.00322 D38 -0.02803 0.00090 -0.01853 0.07830 0.05965 0.03162 Item Value Threshold Converged? Maximum Force 0.008362 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.104420 0.001800 NO RMS Displacement 0.021779 0.001200 NO Predicted change in Energy=-4.709794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206101 -0.108947 0.030573 2 6 0 0.027373 -0.188613 1.507554 3 6 0 1.056117 0.022829 2.339821 4 6 0 2.378717 0.242791 1.816986 5 6 0 2.658822 0.217190 0.484236 6 6 0 1.634284 -0.034088 -0.464596 7 7 0 1.906112 -0.117700 -1.742651 8 1 0 1.187718 -0.416159 -2.396462 9 1 0 2.860354 -0.030820 -2.071249 10 1 0 3.674183 0.345143 0.128587 11 1 0 3.190356 0.409219 2.516192 12 1 0 0.906625 0.013508 3.411366 13 1 0 -0.977285 -0.370982 1.862427 14 7 0 -0.701932 -1.164914 -0.709133 15 8 0 -1.599467 -1.635810 -0.061770 16 8 0 -0.462599 -1.367571 -1.886091 17 1 0 -0.268440 0.831686 -0.295009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489887 0.000000 3 C 2.464248 1.340034 0.000000 4 C 2.834652 2.410534 1.439100 0.000000 5 C 2.515555 2.852434 2.459600 1.362107 0.000000 6 C 1.513441 2.548610 2.863960 2.415876 1.418838 7 N 2.456509 3.754800 4.172388 3.608923 2.374395 8 H 2.635991 4.079156 4.758404 4.427848 3.296013 9 H 3.386564 4.567112 4.766097 3.927493 2.575388 10 H 3.499057 3.935184 3.442050 2.130587 1.083428 11 H 3.918237 3.373310 2.176093 1.084134 2.109088 12 H 3.454778 2.106760 1.081963 2.182126 3.417568 13 H 2.196533 1.080986 2.125492 3.411969 3.932764 14 N 1.576945 2.529575 3.714511 4.225317 3.824788 15 O 2.366413 2.683983 3.945991 4.783807 4.675976 16 O 2.388492 3.625857 4.700855 4.937521 4.227669 17 H 1.102716 2.092307 3.057946 3.437260 3.090904 6 7 8 9 10 6 C 0.000000 7 N 1.309316 0.000000 8 H 2.019284 1.016187 0.000000 9 H 2.021038 1.012967 1.746987 0.000000 10 H 2.157979 2.615690 3.624633 2.375488 0.000000 11 H 3.391604 4.479361 5.368983 4.620297 2.436976 12 H 3.943962 5.251674 5.830480 5.820489 4.306507 13 H 3.514089 4.623280 4.777804 5.506087 5.015495 14 N 2.607004 2.994446 2.641683 3.978870 4.704512 15 O 3.631105 4.173619 3.834935 5.148203 5.636647 16 O 2.862821 2.682078 1.972108 3.586531 4.909713 17 H 2.097304 2.779510 2.844928 3.699770 3.995052 11 12 13 14 15 11 H 0.000000 12 H 2.484623 0.000000 13 H 4.290146 2.469040 0.000000 14 N 5.294386 4.577624 2.705378 0.000000 15 O 5.811233 4.589490 2.385254 1.202660 0.000000 16 O 5.990088 5.643155 3.912733 1.218023 2.166233 17 H 4.477120 3.973337 2.569709 2.084664 2.813284 16 17 16 O 0.000000 17 H 2.721391 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.243379 -0.232196 0.472570 2 6 0 0.504381 -1.502593 0.256451 3 6 0 1.813036 -1.492912 -0.031680 4 6 0 2.503427 -0.245508 -0.227521 5 6 0 1.876732 0.962249 -0.164961 6 6 0 0.485313 1.041210 0.101157 7 7 0 -0.134902 2.194302 0.105450 8 1 0 -1.148033 2.226054 0.177514 9 1 0 0.366770 3.047795 -0.108976 10 1 0 2.419794 1.879342 -0.359486 11 1 0 3.561778 -0.271096 -0.461156 12 1 0 2.359245 -2.420968 -0.136623 13 1 0 -0.051440 -2.419021 0.397003 14 7 0 -1.718070 -0.340969 -0.075346 15 8 0 -2.124918 -1.453994 -0.280380 16 8 0 -2.342697 0.699086 -0.183534 17 1 0 -0.433461 -0.157677 1.556220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2040867 1.2623881 0.8277419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.8348456535 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.90D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.000819 0.000232 -0.006560 Ang= -0.76 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. SCF Done: E(RB3LYP) = -492.576526634 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0038 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 -0.002307119 -0.000122749 -0.001541274 2 6 0.000524518 0.000071746 0.000240449 3 6 -0.000558032 -0.000238506 0.000286860 4 6 0.000262857 0.000007296 -0.000484533 5 6 -0.000641919 0.000094529 0.000135918 6 6 0.000800811 -0.000064625 0.001532783 7 7 -0.000298413 -0.001432972 -0.000687573 8 1 -0.000587320 0.000355057 -0.000609863 9 1 -0.000061909 0.000092965 -0.000121409 10 1 -0.000037657 -0.000014704 0.000060709 11 1 -0.000049307 -0.000137657 0.000028602 12 1 0.000110573 0.000136642 -0.000018070 13 1 0.000096268 -0.000003188 0.000079922 14 7 0.001025302 0.002141316 0.003579978 15 8 0.000346376 -0.000768651 -0.000533313 16 8 0.001107014 0.000201115 -0.001832439 17 1 0.000267958 -0.000317614 -0.000116745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579978 RMS 0.000886258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050529 RMS 0.000745090 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -5.69D-04 DEPred=-4.71D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.6364D+00 4.1573D-01 Trust test= 1.21D+00 RLast= 1.39D-01 DXMaxT set to 9.73D-01 ITU= 1 0 0 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00333 0.00856 0.01212 0.01552 Eigenvalues --- 0.01603 0.01809 0.02334 0.02669 0.02840 Eigenvalues --- 0.03007 0.03375 0.05836 0.06734 0.07493 Eigenvalues --- 0.14715 0.15877 0.15898 0.15986 0.15993 Eigenvalues --- 0.16229 0.20035 0.21168 0.21978 0.22481 Eigenvalues --- 0.22572 0.23973 0.25961 0.28139 0.28821 Eigenvalues --- 0.30928 0.31946 0.33108 0.33224 0.33240 Eigenvalues --- 0.33403 0.41932 0.44548 0.44602 0.51180 Eigenvalues --- 0.53619 0.54037 0.55766 0.90246 0.93759 RFO step: Lambda=-4.44757834D-04 EMin= 1.03773217D-03 Quartic linear search produced a step of 0.25649. Iteration 1 RMS(Cart)= 0.05459941 RMS(Int)= 0.00347742 Iteration 2 RMS(Cart)= 0.00366981 RMS(Int)= 0.00014034 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00013991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81548 0.00024 -0.00068 -0.00050 -0.00119 2.81429 R2 2.85999 -0.00094 0.00055 0.00373 0.00427 2.86426 R3 2.97999 -0.00305 -0.00308 -0.02030 -0.02337 2.95662 R4 2.08383 -0.00035 0.00039 0.00034 0.00073 2.08457 R5 2.53230 -0.00021 -0.00010 0.00009 -0.00000 2.53229 R6 2.04277 -0.00006 0.00030 -0.00034 -0.00004 2.04273 R7 2.71950 0.00033 -0.00040 0.00015 -0.00024 2.71926 R8 2.04461 -0.00003 0.00015 -0.00044 -0.00029 2.04432 R9 2.57401 -0.00013 -0.00081 0.00081 -0.00000 2.57401 R10 2.04872 -0.00004 0.00017 -0.00036 -0.00019 2.04853 R11 2.68121 -0.00047 0.00246 -0.00322 -0.00077 2.68044 R12 2.04738 -0.00006 0.00015 -0.00059 -0.00044 2.04694 R13 2.47425 0.00125 0.00186 -0.00018 0.00168 2.47593 R14 1.92032 0.00070 -0.00048 0.00323 0.00275 1.92307 R15 1.91423 -0.00001 -0.00057 -0.00041 -0.00098 1.91325 R16 2.27270 -0.00024 0.00015 -0.00144 -0.00129 2.27141 R17 2.30173 0.00196 0.00079 0.00696 0.00775 2.30948 A1 2.02661 0.00029 0.00018 0.00162 0.00176 2.02837 A2 1.93920 0.00174 0.00161 0.00522 0.00678 1.94598 A3 1.86156 -0.00012 0.00081 0.00174 0.00248 1.86404 A4 2.00758 -0.00252 -0.00426 -0.01308 -0.01731 1.99028 A5 1.84139 0.00039 0.00003 -0.00501 -0.00491 1.83648 A6 1.75678 0.00032 0.00232 0.01156 0.01382 1.77060 A7 2.11200 -0.00019 -0.00031 0.00023 -0.00012 2.11188 A8 2.03304 0.00019 0.00053 0.00277 0.00330 2.03634 A9 2.13675 0.00001 -0.00015 -0.00260 -0.00275 2.13400 A10 2.09905 -0.00028 0.00072 -0.00051 0.00019 2.09924 A11 2.10327 0.00027 -0.00042 -0.00029 -0.00071 2.10256 A12 2.08072 0.00000 -0.00031 0.00070 0.00039 2.08111 A13 2.14313 0.00014 0.00018 0.00058 0.00074 2.14387 A14 2.06826 -0.00014 0.00023 0.00047 0.00071 2.06897 A15 2.07142 -0.00000 -0.00035 -0.00103 -0.00138 2.07004 A16 2.10501 -0.00005 -0.00049 0.00155 0.00100 2.10601 A17 2.10795 -0.00002 -0.00006 -0.00069 -0.00075 2.10720 A18 2.06931 0.00007 0.00063 -0.00055 0.00008 2.06940 A19 2.06165 0.00005 -0.00028 0.00002 -0.00036 2.06129 A20 2.10845 -0.00169 -0.00072 -0.00378 -0.00453 2.10393 A21 2.11083 0.00165 0.00121 0.00470 0.00588 2.11672 A22 2.09442 0.00010 -0.00151 -0.00407 -0.00629 2.08813 A23 2.10220 0.00011 -0.00096 0.00095 -0.00072 2.10148 A24 2.07424 -0.00012 -0.00015 0.01407 0.01320 2.08744 A25 2.02576 0.00183 0.00250 0.01554 0.01801 2.04377 A26 2.03928 -0.00193 -0.00336 -0.00843 -0.01182 2.02746 A27 2.21633 0.00013 0.00109 -0.00657 -0.00552 2.21081 D1 0.18936 0.00039 0.00110 -0.00918 -0.00808 0.18127 D2 -3.00772 0.00052 0.00258 -0.00141 0.00119 -3.00653 D3 2.52756 -0.00127 -0.00343 -0.02171 -0.02518 2.50238 D4 -0.66952 -0.00115 -0.00194 -0.01395 -0.01591 -0.68542 D5 -1.85656 -0.00019 0.00038 -0.00506 -0.00469 -1.86124 D6 1.22955 -0.00006 0.00187 0.00271 0.00459 1.23414 D7 -0.21084 -0.00021 0.00041 0.02334 0.02376 -0.18708 D8 3.00208 -0.00034 -0.00280 0.00829 0.00557 3.00765 D9 -2.51789 -0.00047 0.00237 0.02772 0.03006 -2.48783 D10 0.69504 -0.00060 -0.00084 0.01267 0.01186 0.70690 D11 1.84623 0.00009 0.00155 0.02294 0.02443 1.87065 D12 -1.22404 -0.00005 -0.00166 0.00789 0.00623 -1.21780 D13 0.29286 -0.00010 -0.00744 -0.14835 -0.15574 0.13712 D14 -2.90904 0.00038 -0.00391 -0.13964 -0.14350 -3.05254 D15 2.64041 -0.00039 -0.00978 -0.15363 -0.16337 2.47703 D16 -0.56149 0.00009 -0.00625 -0.14492 -0.15114 -0.71263 D17 -1.67350 -0.00075 -0.01006 -0.15797 -0.16812 -1.84162 D18 1.40778 -0.00028 -0.00654 -0.14926 -0.15588 1.25190 D19 -0.07383 -0.00032 -0.00202 -0.00518 -0.00722 -0.08106 D20 3.08616 -0.00009 -0.00110 0.00116 0.00005 3.08622 D21 3.12660 -0.00045 -0.00362 -0.01360 -0.01722 3.10937 D22 0.00341 -0.00023 -0.00270 -0.00725 -0.00994 -0.00654 D23 -0.02783 0.00010 0.00151 0.00591 0.00744 -0.02039 D24 -3.13976 0.00021 -0.00057 0.00514 0.00460 -3.13516 D25 3.09560 -0.00012 0.00061 -0.00037 0.00024 3.09584 D26 -0.01633 -0.00001 -0.00147 -0.00113 -0.00260 -0.01893 D27 -0.00074 0.00012 0.00002 0.00928 0.00933 0.00859 D28 -3.09562 0.00006 -0.00179 0.00140 -0.00036 -3.09598 D29 3.11114 0.00001 0.00212 0.01007 0.01220 3.12334 D30 0.01626 -0.00005 0.00031 0.00219 0.00251 0.01877 D31 0.12357 -0.00006 -0.00097 -0.02375 -0.02473 0.09884 D32 -3.08946 -0.00007 0.00215 -0.00904 -0.00684 -3.09630 D33 -3.06371 0.00000 0.00078 -0.01605 -0.01527 -3.07899 D34 0.00645 -0.00001 0.00390 -0.00134 0.00262 0.00906 D35 -0.21172 0.00052 -0.00705 0.09200 0.08499 -0.12673 D36 3.09986 -0.00007 0.01853 0.01580 0.03429 3.13415 D37 3.00322 0.00046 -0.01028 0.07673 0.06648 3.06971 D38 0.03162 -0.00013 0.01530 0.00053 0.01579 0.04741 Item Value Threshold Converged? Maximum Force 0.003051 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.270183 0.001800 NO RMS Displacement 0.054499 0.001200 NO Predicted change in Energy=-2.977255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201451 -0.102096 0.029355 2 6 0 0.016809 -0.164677 1.505799 3 6 0 1.044847 0.044774 2.339439 4 6 0 2.372854 0.236895 1.819704 5 6 0 2.658262 0.194597 0.488507 6 6 0 1.633008 -0.035873 -0.464214 7 7 0 1.901353 -0.128952 -1.743263 8 1 0 1.156804 -0.357026 -2.398418 9 1 0 2.857865 -0.078001 -2.071201 10 1 0 3.677231 0.302091 0.137139 11 1 0 3.184730 0.398132 2.519696 12 1 0 0.890912 0.047865 3.410235 13 1 0 -0.988276 -0.341774 1.862061 14 7 0 -0.676711 -1.169292 -0.704006 15 8 0 -1.468987 -1.778784 -0.036499 16 8 0 -0.519124 -1.258467 -1.912643 17 1 0 -0.265992 0.837349 -0.310912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489260 0.000000 3 C 2.463610 1.340032 0.000000 4 C 2.834653 2.410548 1.438971 0.000000 5 C 2.516896 2.853284 2.459980 1.362106 0.000000 6 C 1.515702 2.551399 2.865816 2.416207 1.418428 7 N 2.456128 3.756219 4.175193 3.612603 2.378738 8 H 2.621406 4.071793 4.756182 4.429907 3.300455 9 H 3.386658 4.568811 4.770309 3.933642 2.581909 10 H 3.500861 3.935706 3.441770 2.129947 1.083195 11 H 3.918160 3.373494 2.176340 1.084033 2.108156 12 H 3.453722 2.106207 1.081809 2.182125 3.417829 13 H 2.198114 1.080964 2.123888 3.410843 3.933394 14 N 1.564576 2.524571 3.701389 4.200753 3.795303 15 O 2.367696 2.681719 3.910218 4.718919 4.604786 16 O 2.372294 3.628959 4.714302 4.952783 4.239422 17 H 1.103105 2.093913 3.061182 3.444355 3.098945 6 7 8 9 10 6 C 0.000000 7 N 1.310206 0.000000 8 H 2.017686 1.017643 0.000000 9 H 2.021004 1.012450 1.754575 0.000000 10 H 2.157473 2.622109 3.635387 2.385917 0.000000 11 H 3.391153 4.483046 5.373136 4.627081 2.434821 12 H 3.945766 5.254598 5.828815 5.825023 4.305968 13 H 3.517991 4.625323 4.770040 5.507534 5.015663 14 N 2.583978 2.967959 2.625374 3.943776 4.672184 15 O 3.583721 4.122400 3.807208 5.074872 5.553715 16 O 2.867814 2.676416 1.964003 3.580879 4.924058 17 H 2.095762 2.771777 2.794380 3.700670 4.004529 11 12 13 14 15 11 H 0.000000 12 H 2.485427 0.000000 13 H 4.288814 2.465768 0.000000 14 N 5.268757 4.567921 2.714140 0.000000 15 O 5.738483 4.559139 2.429117 1.201976 0.000000 16 O 6.009034 5.659306 3.912649 1.222125 2.166307 17 H 4.484722 3.976009 2.575624 2.085623 2.892517 16 17 16 O 0.000000 17 H 2.649917 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.241124 -0.235230 0.490240 2 6 0 0.539983 -1.490202 0.309097 3 6 0 1.846779 -1.453417 0.014789 4 6 0 2.500098 -0.194971 -0.230412 5 6 0 1.841530 0.997004 -0.201799 6 6 0 0.453952 1.050107 0.087587 7 7 0 -0.201917 2.184184 0.068979 8 1 0 -1.208516 2.185943 0.218491 9 1 0 0.266107 3.042545 -0.194127 10 1 0 2.358190 1.920581 -0.432839 11 1 0 3.556844 -0.198391 -0.472082 12 1 0 2.417169 -2.369205 -0.064581 13 1 0 0.010627 -2.418789 0.470315 14 7 0 -1.693738 -0.377655 -0.073254 15 8 0 -2.038138 -1.472947 -0.428881 16 8 0 -2.379791 0.633603 -0.056582 17 1 0 -0.434714 -0.133393 1.571439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2056726 1.2686699 0.8361557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.5393790688 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.85D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999921 0.000093 0.000580 -0.012579 Ang= 1.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.576804041 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0038 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 -0.001485543 0.002640614 -0.001641191 2 6 0.001244351 -0.000482682 0.000856886 3 6 -0.001263403 -0.000615815 0.000336891 4 6 0.000491325 0.000228193 -0.000939081 5 6 -0.000127683 -0.000070813 -0.000184293 6 6 0.000706471 -0.001941138 0.001250256 7 7 -0.002050023 0.000207454 0.001638344 8 1 0.001154331 -0.000944686 -0.000585688 9 1 -0.000012395 0.000619708 -0.000969964 10 1 0.000116971 0.000106141 -0.000004405 11 1 -0.000060376 -0.000224585 0.000167792 12 1 0.000203115 0.000221800 0.000104456 13 1 -0.000174867 0.000415268 -0.000071195 14 7 0.001409566 0.000042937 -0.001752921 15 8 -0.000180149 -0.000260903 0.001302709 16 8 0.000418045 0.000905279 0.000353947 17 1 -0.000389735 -0.000846773 0.000137457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640614 RMS 0.000925080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441408 RMS 0.000532660 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.77D-04 DEPred=-2.98D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.6364D+00 1.2258D+00 Trust test= 9.32D-01 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 0 1 0 0 1 -1 0 1 1 0 Eigenvalues --- 0.00061 0.00377 0.01097 0.01445 0.01573 Eigenvalues --- 0.01617 0.02021 0.02409 0.02634 0.02840 Eigenvalues --- 0.03033 0.03209 0.05990 0.06903 0.07463 Eigenvalues --- 0.15508 0.15885 0.15906 0.15971 0.15989 Eigenvalues --- 0.16375 0.19356 0.21238 0.21811 0.22473 Eigenvalues --- 0.22732 0.23888 0.26203 0.27259 0.28819 Eigenvalues --- 0.31036 0.31914 0.33113 0.33224 0.33235 Eigenvalues --- 0.33421 0.40444 0.44551 0.44828 0.46888 Eigenvalues --- 0.51933 0.53629 0.55953 0.90233 0.94030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-4.96779064D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42706 -1.42706 Iteration 1 RMS(Cart)= 0.06999864 RMS(Int)= 0.02817704 Iteration 2 RMS(Cart)= 0.03265916 RMS(Int)= 0.00153016 Iteration 3 RMS(Cart)= 0.00158206 RMS(Int)= 0.00020922 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00020921 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81429 0.00067 -0.00169 0.00177 0.00006 2.81435 R2 2.86426 -0.00071 0.00610 -0.00117 0.00487 2.86913 R3 2.95662 -0.00135 -0.03336 0.00489 -0.02847 2.92815 R4 2.08457 -0.00060 0.00105 -0.00062 0.00043 2.08500 R5 2.53229 -0.00046 -0.00000 -0.00155 -0.00153 2.53077 R6 2.04273 0.00007 -0.00006 0.00099 0.00093 2.04366 R7 2.71926 0.00071 -0.00035 0.00087 0.00057 2.71983 R8 2.04432 0.00008 -0.00042 0.00122 0.00080 2.04513 R9 2.57401 -0.00024 -0.00000 -0.00430 -0.00427 2.56974 R10 2.04853 0.00003 -0.00027 0.00088 0.00061 2.04913 R11 2.68044 -0.00042 -0.00110 0.00893 0.00781 2.68825 R12 2.04694 0.00012 -0.00063 0.00131 0.00068 2.04762 R13 2.47593 -0.00026 0.00240 0.00515 0.00755 2.48348 R14 1.92307 -0.00026 0.00393 -0.00347 0.00045 1.92352 R15 1.91325 0.00033 -0.00140 0.00011 -0.00128 1.91197 R16 2.27141 0.00097 -0.00184 0.00192 0.00007 2.27148 R17 2.30948 -0.00036 0.01106 -0.00347 0.00759 2.31707 A1 2.02837 -0.00030 0.00251 -0.00614 -0.00383 2.02453 A2 1.94598 0.00129 0.00967 0.00578 0.01514 1.96112 A3 1.86404 -0.00009 0.00354 0.00192 0.00526 1.86930 A4 1.99028 -0.00144 -0.02470 -0.00627 -0.03079 1.95949 A5 1.83648 0.00080 -0.00700 0.01233 0.00554 1.84202 A6 1.77060 -0.00019 0.01972 -0.00641 0.01313 1.78373 A7 2.11188 0.00011 -0.00017 0.00015 -0.00016 2.11172 A8 2.03634 -0.00017 0.00471 -0.00217 0.00257 2.03890 A9 2.13400 0.00006 -0.00392 0.00120 -0.00268 2.13132 A10 2.09924 -0.00032 0.00027 0.00050 0.00070 2.09994 A11 2.10256 0.00041 -0.00102 0.00182 0.00082 2.10338 A12 2.08111 -0.00010 0.00055 -0.00204 -0.00147 2.07964 A13 2.14387 0.00019 0.00106 0.00053 0.00153 2.14540 A14 2.06897 -0.00028 0.00101 -0.00164 -0.00060 2.06836 A15 2.07004 0.00009 -0.00197 0.00109 -0.00085 2.06919 A16 2.10601 -0.00030 0.00143 -0.00369 -0.00241 2.10360 A17 2.10720 0.00010 -0.00106 0.00192 0.00089 2.10809 A18 2.06940 0.00020 0.00012 0.00110 0.00125 2.07065 A19 2.06129 0.00054 -0.00052 -0.00117 -0.00202 2.05927 A20 2.10393 -0.00103 -0.00646 0.00229 -0.00416 2.09977 A21 2.11672 0.00048 0.00840 -0.00305 0.00536 2.12207 A22 2.08813 0.00094 -0.00898 0.00273 -0.00720 2.08092 A23 2.10148 0.00034 -0.00103 -0.00085 -0.00283 2.09865 A24 2.08744 -0.00129 0.01884 -0.01500 0.00288 2.09032 A25 2.04377 -0.00058 0.02571 -0.00691 0.01876 2.06253 A26 2.02746 -0.00081 -0.01687 -0.00204 -0.01895 2.00851 A27 2.21081 0.00140 -0.00787 0.00795 0.00004 2.21085 D1 0.18127 0.00039 -0.01154 0.04081 0.02924 0.21052 D2 -3.00653 0.00030 0.00169 0.02123 0.02294 -2.98359 D3 2.50238 -0.00072 -0.03593 0.03132 -0.00479 2.49759 D4 -0.68542 -0.00081 -0.02270 0.01174 -0.01110 -0.69652 D5 -1.86124 -0.00039 -0.00669 0.02752 0.02080 -1.84044 D6 1.23414 -0.00048 0.00654 0.00794 0.01450 1.24864 D7 -0.18708 -0.00042 0.03391 -0.07028 -0.03628 -0.22335 D8 3.00765 -0.00020 0.00795 -0.02943 -0.02134 2.98632 D9 -2.48783 -0.00055 0.04290 -0.06607 -0.02336 -2.51119 D10 0.70690 -0.00033 0.01693 -0.02522 -0.00842 0.69848 D11 1.87065 -0.00013 0.03486 -0.06272 -0.02799 1.84266 D12 -1.21780 0.00008 0.00889 -0.02187 -0.01305 -1.23086 D13 0.13712 0.00011 -0.22225 -0.06195 -0.28401 -0.14688 D14 -3.05254 0.00008 -0.20479 -0.08242 -0.28701 2.94364 D15 2.47703 -0.00045 -0.23314 -0.07132 -0.30444 2.17259 D16 -0.71263 -0.00048 -0.21568 -0.09179 -0.30744 -1.02007 D17 -1.84162 -0.00020 -0.23992 -0.06310 -0.30324 -2.14487 D18 1.25190 -0.00023 -0.22246 -0.08356 -0.30625 0.94566 D19 -0.08106 -0.00019 -0.01031 -0.00087 -0.01123 -0.09228 D20 3.08622 -0.00018 0.00008 -0.01354 -0.01347 3.07275 D21 3.10937 -0.00010 -0.02458 0.01992 -0.00473 3.10465 D22 -0.00654 -0.00008 -0.01419 0.00725 -0.00697 -0.01351 D23 -0.02039 -0.00003 0.01062 -0.01163 -0.00097 -0.02136 D24 -3.13516 0.00011 0.00657 -0.01090 -0.00430 -3.13945 D25 3.09584 -0.00004 0.00034 0.00094 0.00127 3.09711 D26 -0.01893 0.00010 -0.00371 0.00167 -0.00205 -0.02098 D27 0.00859 0.00004 0.01331 -0.02100 -0.00765 0.00094 D28 -3.09598 0.00007 -0.00052 0.00063 0.00011 -3.09587 D29 3.12334 -0.00011 0.01741 -0.02177 -0.00432 3.11902 D30 0.01877 -0.00008 0.00359 -0.00014 0.00344 0.02221 D31 0.09884 0.00024 -0.03529 0.06200 0.02664 0.12548 D32 -3.09630 -0.00003 -0.00977 0.02100 0.01119 -3.08511 D33 -3.07899 0.00021 -0.02179 0.04086 0.01904 -3.05994 D34 0.00906 -0.00006 0.00373 -0.00014 0.00359 0.01265 D35 -0.12673 -0.00095 0.12129 -0.18593 -0.06458 -0.19131 D36 3.13415 -0.00076 0.04894 -0.05790 -0.00905 3.12510 D37 3.06971 -0.00073 0.09488 -0.14382 -0.04885 3.02085 D38 0.04741 -0.00054 0.02253 -0.01580 0.00668 0.05408 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.496873 0.001800 NO RMS Displacement 0.098508 0.001200 NO Predicted change in Energy=-3.513315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194415 -0.085952 0.030085 2 6 0 0.008290 -0.151823 1.506229 3 6 0 1.034118 0.059733 2.340759 4 6 0 2.364826 0.243923 1.824234 5 6 0 2.656367 0.191037 0.497061 6 6 0 1.631502 -0.053607 -0.458702 7 7 0 1.899031 -0.171260 -1.739995 8 1 0 1.157560 -0.450637 -2.378945 9 1 0 2.856108 -0.135273 -2.066166 10 1 0 3.677463 0.292821 0.149083 11 1 0 3.174007 0.411208 2.526422 12 1 0 0.877688 0.072917 3.411547 13 1 0 -0.997126 -0.327145 1.863931 14 7 0 -0.657085 -1.141648 -0.719205 15 8 0 -1.230773 -1.973739 -0.068555 16 8 0 -0.713888 -0.995533 -1.935284 17 1 0 -0.255467 0.861739 -0.311719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489289 0.000000 3 C 2.462832 1.339224 0.000000 4 C 2.835219 2.410602 1.439273 0.000000 5 C 2.521110 2.854520 2.459300 1.359846 0.000000 6 C 1.518281 2.550571 2.864733 2.416212 1.422561 7 N 2.458897 3.756761 4.177797 3.618435 2.389401 8 H 2.619936 4.062596 4.748823 4.427936 3.305991 9 H 3.388408 4.568626 4.772700 3.939589 2.591622 10 H 3.505603 3.937307 3.441664 2.128742 1.083553 11 H 3.918780 3.373361 2.176495 1.084355 2.105881 12 H 3.453460 2.106324 1.082234 2.181831 3.416414 13 H 2.200213 1.081457 2.122026 3.410339 3.935080 14 N 1.549510 2.524883 3.696872 4.185789 3.772839 15 O 2.367411 2.708247 3.881950 4.629148 4.485090 16 O 2.348410 3.616268 4.738529 5.014849 4.322368 17 H 1.103332 2.098049 3.056450 3.436557 3.095600 6 7 8 9 10 6 C 0.000000 7 N 1.314202 0.000000 8 H 2.017322 1.017884 0.000000 9 H 2.022442 1.011770 1.755662 0.000000 10 H 2.162261 2.635680 3.646034 2.401087 0.000000 11 H 3.392100 4.490785 5.373217 4.635900 2.432947 12 H 3.945006 5.257486 5.820845 5.827764 4.304739 13 H 3.518399 4.626047 4.760243 5.507258 5.017654 14 N 2.547415 2.918457 2.554441 3.894819 4.647573 15 O 3.468680 3.979739 3.655390 4.906425 5.410679 16 O 2.927179 2.746800 1.999016 3.674514 5.028758 17 H 2.102406 2.783688 2.827082 3.708640 4.000493 11 12 13 14 15 11 H 0.000000 12 H 2.484143 0.000000 13 H 4.287471 2.463756 0.000000 14 N 5.255732 4.570975 2.729768 0.000000 15 O 5.641274 4.554725 2.549582 1.202015 0.000000 16 O 6.082883 5.680080 3.867945 1.226142 2.169961 17 H 4.474295 3.971019 2.587848 2.083483 3.008370 16 17 16 O 0.000000 17 H 2.509098 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.237616 -0.243231 0.503708 2 6 0 0.587764 -1.473660 0.352804 3 6 0 1.895249 -1.396994 0.073290 4 6 0 2.506449 -0.122750 -0.199185 5 6 0 1.808112 1.044002 -0.213245 6 6 0 0.409876 1.052445 0.048568 7 7 0 -0.296817 2.158274 -0.021123 8 1 0 -1.309488 2.107426 0.068313 9 1 0 0.139011 3.024173 -0.310865 10 1 0 2.295189 1.978866 -0.463989 11 1 0 3.566868 -0.094890 -0.424047 12 1 0 2.500942 -2.292714 0.027990 13 1 0 0.091924 -2.418479 0.528901 14 7 0 -1.666861 -0.418179 -0.068685 15 8 0 -1.910711 -1.417371 -0.690773 16 8 0 -2.454937 0.476064 0.218873 17 1 0 -0.432522 -0.113465 1.581908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2331963 1.2540430 0.8499240 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.9023435016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.92D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999834 -0.003977 0.001998 -0.017664 Ang= -2.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.576165053 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0038 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 0.000738373 0.000950978 -0.001114594 2 6 0.000538167 -0.001263273 0.000755556 3 6 -0.001600232 -0.000599870 0.001315770 4 6 0.000219234 0.001122683 0.000807358 5 6 -0.001403537 -0.000623982 -0.005013197 6 6 0.002929203 0.002028936 -0.000709658 7 7 -0.003496158 -0.003326985 0.008115360 8 1 -0.000055826 0.002529290 -0.002667689 9 1 0.000363555 0.000117986 -0.001639793 10 1 -0.000157796 -0.000149719 -0.000030290 11 1 -0.000214759 -0.000415994 0.000128477 12 1 0.000246649 -0.000000741 -0.000170368 13 1 -0.000396694 0.000447303 -0.000146728 14 7 -0.003121631 0.003001099 -0.003775442 15 8 0.000494212 -0.001474302 0.002981197 16 8 0.003965776 -0.001135933 0.000827906 17 1 0.000951463 -0.001207476 0.000336135 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115360 RMS 0.002091992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004301094 RMS 0.001385595 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 6.39D-04 DEPred=-3.51D-04 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.44D-01 DXMaxT set to 6.13D-01 ITU= -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00457 0.01102 0.01532 0.01588 Eigenvalues --- 0.01706 0.02058 0.02425 0.02677 0.02817 Eigenvalues --- 0.03055 0.03244 0.06138 0.06894 0.07956 Eigenvalues --- 0.15238 0.15881 0.15902 0.15952 0.15989 Eigenvalues --- 0.16254 0.19053 0.21317 0.21743 0.22461 Eigenvalues --- 0.22700 0.23861 0.26060 0.26949 0.28687 Eigenvalues --- 0.30962 0.31861 0.33107 0.33224 0.33239 Eigenvalues --- 0.33409 0.39868 0.44564 0.45211 0.46656 Eigenvalues --- 0.51966 0.53745 0.55799 0.90237 0.93884 RFO step: Lambda=-2.80051968D-04 EMin= 1.96900785D-03 Quartic linear search produced a step of -0.73785. Iteration 1 RMS(Cart)= 0.07123053 RMS(Int)= 0.00597742 Iteration 2 RMS(Cart)= 0.00631224 RMS(Int)= 0.00007190 Iteration 3 RMS(Cart)= 0.00004501 RMS(Int)= 0.00006029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81435 0.00045 -0.00004 0.00246 0.00242 2.81677 R2 2.86913 -0.00303 -0.00360 0.00053 -0.00305 2.86608 R3 2.92815 -0.00102 0.02101 -0.01255 0.00846 2.93661 R4 2.08500 -0.00153 -0.00032 -0.00407 -0.00438 2.08061 R5 2.53077 -0.00024 0.00113 -0.00112 0.00000 2.53077 R6 2.04366 0.00025 -0.00069 0.00113 0.00044 2.04410 R7 2.71983 0.00170 -0.00042 0.00191 0.00149 2.72132 R8 2.04513 -0.00020 -0.00059 0.00028 -0.00032 2.04481 R9 2.56974 0.00253 0.00315 0.00022 0.00337 2.57311 R10 2.04913 -0.00014 -0.00045 0.00019 -0.00026 2.04887 R11 2.68825 -0.00395 -0.00576 -0.00183 -0.00760 2.68065 R12 2.04762 -0.00015 -0.00050 0.00033 -0.00017 2.04744 R13 2.48348 -0.00430 -0.00557 0.00026 -0.00531 2.47817 R14 1.92352 0.00102 -0.00033 -0.00134 -0.00168 1.92185 R15 1.91197 0.00088 0.00095 0.00051 0.00146 1.91342 R16 2.27148 0.00240 -0.00005 0.00216 0.00210 2.27358 R17 2.31707 -0.00114 -0.00560 0.00148 -0.00412 2.31295 A1 2.02453 0.00151 0.00283 -0.00244 0.00032 2.02485 A2 1.96112 0.00015 -0.01117 -0.00499 -0.01594 1.94518 A3 1.86930 0.00023 -0.00388 0.01068 0.00685 1.87615 A4 1.95949 -0.00233 0.02272 -0.02255 0.00001 1.95950 A5 1.84202 -0.00064 -0.00409 0.01456 0.01039 1.85241 A6 1.78373 0.00115 -0.00969 0.01059 0.00097 1.78470 A7 2.11172 -0.00102 0.00012 0.00143 0.00153 2.11325 A8 2.03890 0.00025 -0.00189 -0.00124 -0.00312 2.03578 A9 2.13132 0.00078 0.00198 -0.00024 0.00175 2.13306 A10 2.09994 -0.00100 -0.00051 -0.00097 -0.00149 2.09844 A11 2.10338 0.00072 -0.00060 0.00251 0.00191 2.10529 A12 2.07964 0.00028 0.00108 -0.00143 -0.00034 2.07930 A13 2.14540 0.00039 -0.00113 0.00248 0.00134 2.14674 A14 2.06836 -0.00046 0.00044 -0.00216 -0.00171 2.06665 A15 2.06919 0.00007 0.00063 -0.00029 0.00034 2.06953 A16 2.10360 -0.00089 0.00178 -0.00372 -0.00194 2.10166 A17 2.10809 0.00055 -0.00065 0.00012 -0.00052 2.10757 A18 2.07065 0.00035 -0.00093 0.00349 0.00258 2.07323 A19 2.05927 0.00101 0.00149 0.00472 0.00625 2.06551 A20 2.09977 -0.00302 0.00307 -0.00777 -0.00470 2.09507 A21 2.12207 0.00201 -0.00395 0.00289 -0.00105 2.12102 A22 2.08092 0.00201 0.00531 0.01076 0.01608 2.09701 A23 2.09865 0.00060 0.00209 0.00208 0.00418 2.10283 A24 2.09032 -0.00213 -0.00212 -0.01207 -0.01418 2.07614 A25 2.06253 -0.00198 -0.01384 -0.00213 -0.01602 2.04651 A26 2.00851 -0.00062 0.01398 -0.00403 0.00991 2.01841 A27 2.21085 0.00277 -0.00003 0.00692 0.00684 2.21770 D1 0.21052 0.00021 -0.02158 -0.00931 -0.03084 0.17968 D2 -2.98359 0.00031 -0.01692 -0.01056 -0.02748 -3.01107 D3 2.49759 -0.00162 0.00354 -0.04997 -0.04626 2.45132 D4 -0.69652 -0.00152 0.00819 -0.05123 -0.04290 -0.73942 D5 -1.84044 -0.00006 -0.01535 -0.03384 -0.04916 -1.88959 D6 1.24864 0.00005 -0.01070 -0.03509 -0.04580 1.20285 D7 -0.22335 -0.00017 0.02677 0.00594 0.03267 -0.19068 D8 2.98632 -0.00024 0.01574 0.00835 0.02405 3.01037 D9 -2.51119 0.00049 0.01724 0.03831 0.05571 -2.45548 D10 0.69848 0.00042 0.00622 0.04072 0.04710 0.74558 D11 1.84266 0.00054 0.02065 0.02818 0.04890 1.89156 D12 -1.23086 0.00047 0.00963 0.03059 0.04029 -1.19057 D13 -0.14688 -0.00040 0.20955 -0.01900 0.19045 0.04357 D14 2.94364 0.00288 0.21177 -0.00387 0.20780 -3.13175 D15 2.17259 -0.00029 0.22463 -0.04845 0.17619 2.34878 D16 -1.02007 0.00299 0.22684 -0.03332 0.19353 -0.82653 D17 -2.14487 -0.00136 0.22375 -0.03512 0.18872 -1.95615 D18 0.94566 0.00192 0.22596 -0.01999 0.20606 1.15172 D19 -0.09228 -0.00012 0.00828 0.00378 0.01211 -0.08017 D20 3.07275 0.00009 0.00994 -0.00202 0.00791 3.08066 D21 3.10465 -0.00020 0.00349 0.00513 0.00871 3.11335 D22 -0.01351 0.00000 0.00514 -0.00067 0.00451 -0.00900 D23 -0.02136 0.00007 0.00072 0.00484 0.00552 -0.01584 D24 -3.13945 0.00035 0.00317 0.00398 0.00711 -3.13234 D25 3.09711 -0.00012 -0.00094 0.01061 0.00969 3.10680 D26 -0.02098 0.00015 0.00151 0.00975 0.01128 -0.00970 D27 0.00094 0.00027 0.00564 -0.00763 -0.00202 -0.00108 D28 -3.09587 0.00010 -0.00008 -0.00507 -0.00513 -3.10100 D29 3.11902 -0.00001 0.00319 -0.00679 -0.00364 3.11538 D30 0.02221 -0.00018 -0.00254 -0.00423 -0.00675 0.01546 D31 0.12548 -0.00028 -0.01966 0.00220 -0.01744 0.10804 D32 -3.08511 -0.00041 -0.00826 -0.00068 -0.00883 -3.09394 D33 -3.05994 -0.00010 -0.01405 -0.00039 -0.01447 -3.07441 D34 0.01265 -0.00023 -0.00265 -0.00327 -0.00586 0.00679 D35 -0.19131 0.00253 0.04765 -0.01396 0.03370 -0.15761 D36 3.12510 -0.00036 0.00668 -0.01772 -0.01104 3.11407 D37 3.02085 0.00251 0.03605 -0.01151 0.02453 3.04538 D38 0.05408 -0.00039 -0.00493 -0.01528 -0.02021 0.03387 Item Value Threshold Converged? Maximum Force 0.004301 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.376197 0.001800 NO RMS Displacement 0.071924 0.001200 NO Predicted change in Energy=-2.713813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191295 -0.077456 0.026383 2 6 0 0.005117 -0.138628 1.504012 3 6 0 1.035013 0.050129 2.339003 4 6 0 2.367604 0.219364 1.820028 5 6 0 2.655870 0.180566 0.489828 6 6 0 1.626528 -0.035253 -0.462084 7 7 0 1.886724 -0.129284 -1.743959 8 1 0 1.146340 -0.367139 -2.399353 9 1 0 2.840650 -0.078024 -2.079568 10 1 0 3.677385 0.275064 0.141311 11 1 0 3.180757 0.361518 2.522951 12 1 0 0.881586 0.059951 3.410093 13 1 0 -1.004446 -0.294738 1.859635 14 7 0 -0.645328 -1.168766 -0.697478 15 8 0 -1.347196 -1.868044 -0.014904 16 8 0 -0.540726 -1.194608 -1.916688 17 1 0 -0.280138 0.852107 -0.328431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490568 0.000000 3 C 2.465025 1.339225 0.000000 4 C 2.835769 2.410263 1.440061 0.000000 5 C 2.521009 2.856037 2.462446 1.361630 0.000000 6 C 1.516666 2.550529 2.864135 2.412895 1.418541 7 N 2.451790 3.753645 4.174708 3.613144 2.382729 8 H 2.623017 4.073188 4.757996 4.431552 3.305454 9 H 3.384392 4.570117 4.774989 3.939424 2.588978 10 H 3.505753 3.938737 3.444210 2.129958 1.083461 11 H 3.919494 3.372398 2.176010 1.084216 2.107567 12 H 3.456136 2.107315 1.082068 2.182193 3.419149 13 H 2.199505 1.081691 2.123233 3.411245 3.937029 14 N 1.553985 2.516113 3.678243 4.164433 3.758763 15 O 2.361115 2.669595 3.859428 4.639395 4.525051 16 O 2.357840 3.621358 4.705660 4.941736 4.230916 17 H 1.101013 2.102564 3.080259 3.467965 3.121002 6 7 8 9 10 6 C 0.000000 7 N 1.311391 0.000000 8 H 2.023299 1.016997 0.000000 9 H 2.022913 1.012540 1.748296 0.000000 10 H 2.160184 2.631389 3.643293 2.399395 0.000000 11 H 3.388730 4.485748 5.375766 4.635952 2.434404 12 H 3.944333 5.254557 5.831137 5.830382 4.306705 13 H 3.518485 4.623000 4.771802 5.508997 5.019647 14 N 2.549822 2.930346 2.597894 3.905372 4.634011 15 O 3.521665 4.058466 3.762450 5.000506 5.464771 16 O 2.856041 2.656551 1.940067 3.564687 4.918105 17 H 2.107284 2.768057 2.794658 3.697424 4.026863 11 12 13 14 15 11 H 0.000000 12 H 2.482771 0.000000 13 H 4.287958 2.467152 0.000000 14 N 5.229900 4.551193 2.726118 0.000000 15 O 5.649249 4.518323 2.471167 1.203127 0.000000 16 O 5.998446 5.654334 3.909658 1.223962 2.172715 17 H 4.510970 3.994206 2.574395 2.086501 2.938730 16 17 16 O 0.000000 17 H 2.603750 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.240004 -0.240169 0.523803 2 6 0 0.574991 -1.476885 0.356147 3 6 0 1.874482 -1.410817 0.039159 4 6 0 2.488158 -0.139056 -0.243330 5 6 0 1.801208 1.036428 -0.224019 6 6 0 0.416241 1.053923 0.082279 7 7 0 -0.277956 2.166183 0.055501 8 1 0 -1.284894 2.143357 0.196347 9 1 0 0.159471 3.038285 -0.215300 10 1 0 2.290997 1.968626 -0.478975 11 1 0 3.540093 -0.120726 -0.505289 12 1 0 2.472459 -2.310311 -0.025681 13 1 0 0.075571 -2.416770 0.549155 14 7 0 -1.663855 -0.412448 -0.074392 15 8 0 -1.941038 -1.488301 -0.536156 16 8 0 -2.396612 0.564093 0.012319 17 1 0 -0.450285 -0.125488 1.598447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2052257 1.2819859 0.8497392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.7486106946 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.88D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999909 -0.000650 0.001140 -0.013440 Ang= -1.55 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.003533 -0.000808 0.004285 Ang= 0.64 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. SCF Done: E(RB3LYP) = -492.576939838 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0037 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 0.000831036 -0.000199955 0.000420163 2 6 0.000082627 0.000454385 0.000666974 3 6 -0.000837071 -0.000197725 0.000267051 4 6 0.000624507 0.000498212 -0.000090892 5 6 -0.000426598 -0.000315447 -0.000845828 6 6 0.000916829 0.001199527 -0.001376772 7 7 0.001214006 0.000157003 0.002830217 8 1 -0.000652465 0.000333891 -0.000156031 9 1 0.000439569 0.000065055 -0.000165196 10 1 -0.000168053 -0.000101174 -0.000084953 11 1 -0.000099757 -0.000119183 0.000070121 12 1 0.000133648 -0.000105873 -0.000105300 13 1 0.000235327 0.000324968 -0.000103774 14 7 0.000296963 -0.000097099 -0.001734263 15 8 -0.000451386 -0.000419988 -0.000916476 16 8 -0.002241839 -0.001145110 0.001390864 17 1 0.000102657 -0.000331487 -0.000065907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830217 RMS 0.000785881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003044036 RMS 0.000812492 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 DE= -1.36D-04 DEPred=-2.71D-04 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.0308D+00 8.6918D-01 Trust test= 5.00D-01 RLast= 2.90D-01 DXMaxT set to 8.69D-01 ITU= 1 -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00447 0.01111 0.01551 0.01593 Eigenvalues --- 0.01764 0.02251 0.02454 0.02684 0.02847 Eigenvalues --- 0.03028 0.03700 0.06059 0.06946 0.08076 Eigenvalues --- 0.14670 0.15889 0.15925 0.15951 0.15991 Eigenvalues --- 0.16136 0.19286 0.21359 0.21902 0.22455 Eigenvalues --- 0.22623 0.23905 0.26254 0.28548 0.29902 Eigenvalues --- 0.30848 0.31803 0.33119 0.33225 0.33283 Eigenvalues --- 0.33431 0.42609 0.44472 0.44659 0.51471 Eigenvalues --- 0.53478 0.54351 0.60678 0.90551 0.93514 RFO step: Lambda=-1.00968749D-04 EMin= 1.61924713D-03 Quartic linear search produced a step of -0.26995. Iteration 1 RMS(Cart)= 0.01332453 RMS(Int)= 0.00012176 Iteration 2 RMS(Cart)= 0.00013033 RMS(Int)= 0.00003511 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81677 0.00065 -0.00067 0.00228 0.00159 2.81835 R2 2.86608 0.00149 -0.00049 0.00062 0.00010 2.86618 R3 2.93661 0.00304 0.00540 -0.00051 0.00489 2.94150 R4 2.08061 -0.00030 0.00107 -0.00206 -0.00099 2.07962 R5 2.53077 -0.00029 0.00041 -0.00070 -0.00028 2.53049 R6 2.04410 -0.00030 -0.00037 -0.00025 -0.00062 2.04348 R7 2.72132 0.00028 -0.00056 0.00167 0.00114 2.72246 R8 2.04481 -0.00012 -0.00013 -0.00016 -0.00029 2.04452 R9 2.57311 -0.00003 0.00024 0.00029 0.00056 2.57366 R10 2.04887 -0.00005 -0.00009 -0.00004 -0.00013 2.04874 R11 2.68065 -0.00088 -0.00006 -0.00226 -0.00232 2.67833 R12 2.04744 -0.00014 -0.00014 -0.00007 -0.00020 2.04724 R13 2.47817 -0.00229 -0.00060 -0.00326 -0.00386 2.47431 R14 1.92185 0.00050 0.00033 0.00050 0.00083 1.92267 R15 1.91342 0.00047 -0.00005 0.00086 0.00082 1.91424 R16 2.27358 -0.00001 -0.00059 0.00106 0.00048 2.27406 R17 2.31295 -0.00155 -0.00094 -0.00027 -0.00120 2.31175 A1 2.02485 -0.00089 0.00095 -0.00098 -0.00000 2.02484 A2 1.94518 -0.00099 0.00022 0.00225 0.00262 1.94781 A3 1.87615 0.00015 -0.00327 0.00181 -0.00143 1.87472 A4 1.95950 0.00235 0.00831 -0.00622 0.00214 1.96163 A5 1.85241 -0.00021 -0.00430 0.00235 -0.00197 1.85045 A6 1.78470 -0.00042 -0.00381 0.00165 -0.00221 1.78249 A7 2.11325 0.00052 -0.00037 0.00141 0.00097 2.11422 A8 2.03578 -0.00025 0.00015 -0.00090 -0.00071 2.03507 A9 2.13306 -0.00027 0.00025 -0.00058 -0.00030 2.13276 A10 2.09844 -0.00002 0.00021 -0.00065 -0.00044 2.09800 A11 2.10529 0.00011 -0.00074 0.00163 0.00090 2.10618 A12 2.07930 -0.00009 0.00049 -0.00097 -0.00048 2.07882 A13 2.14674 -0.00016 -0.00077 0.00060 -0.00017 2.14657 A14 2.06665 -0.00005 0.00062 -0.00128 -0.00066 2.06599 A15 2.06953 0.00020 0.00014 0.00065 0.00078 2.07031 A16 2.10166 0.00035 0.00118 -0.00042 0.00072 2.10238 A17 2.10757 -0.00003 -0.00010 0.00019 0.00010 2.10767 A18 2.07323 -0.00033 -0.00103 0.00032 -0.00070 2.07253 A19 2.06551 0.00028 -0.00114 0.00295 0.00173 2.06724 A20 2.09507 0.00142 0.00239 -0.00281 -0.00039 2.09468 A21 2.12102 -0.00169 -0.00116 0.00015 -0.00098 2.12005 A22 2.09701 -0.00036 -0.00240 0.00339 0.00090 2.09791 A23 2.10283 0.00021 -0.00036 0.00287 0.00242 2.10525 A24 2.07614 0.00020 0.00305 -0.00379 -0.00083 2.07531 A25 2.04651 -0.00009 -0.00074 0.00149 0.00076 2.04727 A26 2.01841 0.00265 0.00244 -0.00080 0.00165 2.02006 A27 2.21770 -0.00258 -0.00186 -0.00070 -0.00256 2.21514 D1 0.17968 -0.00063 0.00043 -0.01394 -0.01351 0.16616 D2 -3.01107 -0.00071 0.00123 -0.01554 -0.01432 -3.02539 D3 2.45132 0.00099 0.01378 -0.02168 -0.00786 2.44346 D4 -0.73942 0.00091 0.01458 -0.02328 -0.00867 -0.74809 D5 -1.88959 0.00009 0.00765 -0.01764 -0.00997 -1.89956 D6 1.20285 0.00001 0.00845 -0.01924 -0.01077 1.19207 D7 -0.19068 0.00051 0.00097 0.01894 0.01991 -0.17078 D8 3.01037 0.00049 -0.00073 0.01335 0.01261 3.02298 D9 -2.45548 0.00049 -0.00873 0.02266 0.01399 -2.44149 D10 0.74558 0.00047 -0.01044 0.01707 0.00669 0.75227 D11 1.89156 0.00001 -0.00564 0.02233 0.01668 1.90824 D12 -1.19057 -0.00001 -0.00735 0.01675 0.00938 -1.18119 D13 0.04357 -0.00006 0.02525 -0.05379 -0.02849 0.01507 D14 -3.13175 -0.00072 0.02138 -0.05417 -0.03275 3.11869 D15 2.34878 -0.00009 0.03462 -0.05873 -0.02417 2.32461 D16 -0.82653 -0.00076 0.03075 -0.05911 -0.02843 -0.85496 D17 -1.95615 0.00040 0.03092 -0.05770 -0.02676 -1.98291 D18 1.15172 -0.00026 0.02704 -0.05808 -0.03102 1.12070 D19 -0.08017 0.00033 -0.00024 0.00279 0.00257 -0.07760 D20 3.08066 0.00018 0.00150 0.00212 0.00363 3.08429 D21 3.11335 0.00042 -0.00107 0.00449 0.00344 3.11679 D22 -0.00900 0.00026 0.00066 0.00381 0.00449 -0.00451 D23 -0.01584 -0.00004 -0.00123 0.00366 0.00243 -0.01341 D24 -3.13234 -0.00004 -0.00076 0.00509 0.00432 -3.12802 D25 3.10680 0.00011 -0.00296 0.00435 0.00141 3.10821 D26 -0.00970 0.00011 -0.00249 0.00578 0.00330 -0.00640 D27 -0.00108 -0.00009 0.00261 0.00219 0.00478 0.00370 D28 -3.10100 -0.00003 0.00135 -0.00018 0.00118 -3.09983 D29 3.11538 -0.00010 0.00215 0.00073 0.00287 3.11825 D30 0.01546 -0.00003 0.00089 -0.00163 -0.00074 0.01472 D31 0.10804 -0.00010 -0.00249 -0.01345 -0.01594 0.09211 D32 -3.09394 0.00003 -0.00064 -0.00788 -0.00850 -3.10244 D33 -3.07441 -0.00016 -0.00124 -0.01113 -0.01238 -3.08679 D34 0.00679 -0.00003 0.00061 -0.00557 -0.00495 0.00185 D35 -0.15761 0.00043 0.00834 0.01491 0.02325 -0.13437 D36 3.11407 0.00002 0.00542 -0.00690 -0.00148 3.11258 D37 3.04538 0.00034 0.00657 0.00905 0.01562 3.06100 D38 0.03387 -0.00007 0.00365 -0.01276 -0.00911 0.02476 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.051435 0.001800 NO RMS Displacement 0.013335 0.001200 NO Predicted change in Energy=-7.443945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191936 -0.081247 0.024685 2 6 0 0.003543 -0.130429 1.503328 3 6 0 1.032919 0.056715 2.339081 4 6 0 2.367684 0.215810 1.820809 5 6 0 2.656907 0.171269 0.490695 6 6 0 1.627756 -0.034547 -0.461810 7 7 0 1.888897 -0.124056 -1.741726 8 1 0 1.145760 -0.341634 -2.401711 9 1 0 2.842517 -0.068777 -2.078866 10 1 0 3.679297 0.256961 0.142805 11 1 0 3.180751 0.352823 2.524745 12 1 0 0.878808 0.071995 3.409851 13 1 0 -1.007578 -0.275867 1.858048 14 7 0 -0.643009 -1.179472 -0.696209 15 8 0 -1.323806 -1.895262 -0.008983 16 8 0 -0.563749 -1.191472 -1.916904 17 1 0 -0.281595 0.843950 -0.337057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491407 0.000000 3 C 2.466316 1.339075 0.000000 4 C 2.836932 2.410361 1.440665 0.000000 5 C 2.521311 2.856009 2.463126 1.361924 0.000000 6 C 1.516719 2.551280 2.864812 2.412575 1.417313 7 N 2.449840 3.752995 4.173530 3.610595 2.379235 8 H 2.620111 4.074138 4.758836 4.430972 3.303429 9 H 3.383883 4.571181 4.775840 3.938771 2.587415 10 H 3.505713 3.938561 3.444857 2.130192 1.083352 11 H 3.920680 3.372162 2.176082 1.084148 2.108254 12 H 3.457547 2.107581 1.081912 2.182313 3.419498 13 H 2.199529 1.081362 2.122647 3.411089 3.936754 14 N 1.556573 2.521206 3.681016 4.164908 3.758016 15 O 2.364161 2.676485 3.857171 4.629456 4.512904 16 O 2.360811 3.625689 4.713887 4.954214 4.245729 17 H 1.100489 2.101841 3.083732 3.474137 3.126094 6 7 8 9 10 6 C 0.000000 7 N 1.309347 0.000000 8 H 2.022335 1.017434 0.000000 9 H 2.022792 1.012972 1.748618 0.000000 10 H 2.158555 2.627197 3.640287 2.396274 0.000000 11 H 3.388415 4.483199 5.375260 4.635233 2.435441 12 H 3.944875 5.253329 5.832376 5.831123 4.307034 13 H 3.519227 4.622876 4.773545 5.510482 5.019239 14 N 2.553854 2.935567 2.609675 3.910790 4.631373 15 O 3.518385 4.057219 3.773283 4.997871 5.448499 16 O 2.873755 2.680585 1.969691 3.590171 4.933944 17 H 2.105455 2.760646 2.775923 3.691484 4.032802 11 12 13 14 15 11 H 0.000000 12 H 2.482180 0.000000 13 H 4.287404 2.467297 0.000000 14 N 5.229112 4.554320 2.733796 0.000000 15 O 5.636018 4.517747 2.491635 1.203379 0.000000 16 O 6.011187 5.661417 3.909677 1.223324 2.170984 17 H 4.518734 3.997721 2.568954 2.086587 2.949087 16 17 16 O 0.000000 17 H 2.592001 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.241084 -0.236662 0.524182 2 6 0 0.576938 -1.474236 0.370729 3 6 0 1.875549 -1.410551 0.050297 4 6 0 2.487313 -0.140574 -0.247052 5 6 0 1.799248 1.034704 -0.235874 6 6 0 0.418094 1.055619 0.081542 7 7 0 -0.272367 2.167826 0.056022 8 1 0 -1.276584 2.150665 0.218588 9 1 0 0.165103 3.040648 -0.214003 10 1 0 2.286662 1.964672 -0.502781 11 1 0 3.537612 -0.124907 -0.515387 12 1 0 2.474559 -2.309655 -0.007435 13 1 0 0.079843 -2.411994 0.577730 14 7 0 -1.665288 -0.412708 -0.078787 15 8 0 -1.932246 -1.482589 -0.560667 16 8 0 -2.410587 0.551411 0.028577 17 1 0 -0.457280 -0.115627 1.596416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029616 1.2780172 0.8497806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4532022235 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.83D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000174 -0.000277 Ang= 0.04 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. SCF Done: E(RB3LYP) = -492.577019808 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0037 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 0.000514253 0.000734498 0.000583330 2 6 0.000115328 -0.000024801 -0.000116743 3 6 -0.000383949 -0.000103089 -0.000061965 4 6 0.000357870 -0.000037399 -0.000234003 5 6 0.000025882 0.000018514 0.000192151 6 6 0.000020533 -0.000060444 0.000400037 7 7 0.000377021 0.000282654 -0.000136582 8 1 -0.000171815 -0.000101926 -0.000013516 9 1 0.000039284 -0.000080298 -0.000082472 10 1 -0.000064853 0.000053359 -0.000043891 11 1 -0.000030946 -0.000040278 0.000032137 12 1 0.000034559 0.000048611 -0.000023355 13 1 -0.000010431 0.000054518 0.000001029 14 7 -0.000446497 -0.000329780 -0.001369146 15 8 0.000059015 -0.000068345 -0.000090338 16 8 -0.000269147 -0.000172077 0.001046848 17 1 -0.000166107 -0.000173719 -0.000083518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369146 RMS 0.000328303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060251 RMS 0.000190753 Search for a local minimum. Step number 16 out of a maximum of 92 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 14 13 15 16 DE= -8.00D-05 DEPred=-7.44D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.4618D+00 2.7584D-01 Trust test= 1.07D+00 RLast= 9.19D-02 DXMaxT set to 8.69D-01 ITU= 1 1 -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Eigenvalues --- 0.00165 0.00430 0.01078 0.01567 0.01593 Eigenvalues --- 0.01825 0.02239 0.02468 0.02709 0.02848 Eigenvalues --- 0.03028 0.03687 0.05994 0.06910 0.08111 Eigenvalues --- 0.14336 0.15873 0.15892 0.15955 0.15990 Eigenvalues --- 0.16097 0.19314 0.21139 0.21840 0.22370 Eigenvalues --- 0.22522 0.23889 0.26287 0.28387 0.28775 Eigenvalues --- 0.31209 0.31786 0.33118 0.33225 0.33302 Eigenvalues --- 0.33425 0.42922 0.44475 0.44814 0.51352 Eigenvalues --- 0.53813 0.54458 0.57051 0.89605 0.93434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-1.39308274D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30426 -0.30426 Iteration 1 RMS(Cart)= 0.00582323 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81835 -0.00020 0.00048 -0.00082 -0.00034 2.81801 R2 2.86618 0.00026 0.00003 0.00010 0.00013 2.86631 R3 2.94150 0.00095 0.00149 0.00200 0.00348 2.94498 R4 2.07962 -0.00005 -0.00030 -0.00036 -0.00066 2.07897 R5 2.53049 -0.00014 -0.00009 -0.00031 -0.00040 2.53009 R6 2.04348 0.00000 -0.00019 0.00018 -0.00001 2.04346 R7 2.72246 0.00023 0.00035 0.00056 0.00091 2.72337 R8 2.04452 -0.00003 -0.00009 -0.00004 -0.00013 2.04439 R9 2.57366 -0.00021 0.00017 -0.00049 -0.00032 2.57335 R10 2.04874 -0.00001 -0.00004 -0.00001 -0.00005 2.04869 R11 2.67833 -0.00000 -0.00071 0.00019 -0.00052 2.67781 R12 2.04724 -0.00004 -0.00006 -0.00010 -0.00016 2.04708 R13 2.47431 0.00027 -0.00118 0.00195 0.00078 2.47508 R14 1.92267 0.00016 0.00025 0.00012 0.00037 1.92305 R15 1.91424 0.00006 0.00025 0.00003 0.00028 1.91452 R16 2.27406 -0.00004 0.00014 0.00007 0.00022 2.27427 R17 2.31175 -0.00106 -0.00037 -0.00114 -0.00150 2.31025 A1 2.02484 -0.00012 -0.00000 -0.00037 -0.00039 2.02446 A2 1.94781 -0.00019 0.00080 -0.00198 -0.00118 1.94662 A3 1.87472 0.00007 -0.00044 0.00219 0.00175 1.87648 A4 1.96163 0.00032 0.00065 -0.00210 -0.00145 1.96019 A5 1.85045 0.00006 -0.00060 0.00364 0.00305 1.85349 A6 1.78249 -0.00014 -0.00067 -0.00075 -0.00142 1.78107 A7 2.11422 0.00006 0.00030 0.00013 0.00042 2.11464 A8 2.03507 -0.00003 -0.00022 -0.00017 -0.00038 2.03469 A9 2.13276 -0.00003 -0.00009 0.00006 -0.00003 2.13274 A10 2.09800 0.00008 -0.00013 0.00040 0.00026 2.09826 A11 2.10618 -0.00000 0.00027 0.00013 0.00041 2.10659 A12 2.07882 -0.00008 -0.00014 -0.00050 -0.00064 2.07818 A13 2.14657 -0.00007 -0.00005 -0.00012 -0.00017 2.14640 A14 2.06599 -0.00001 -0.00020 -0.00021 -0.00041 2.06558 A15 2.07031 0.00008 0.00024 0.00038 0.00062 2.07093 A16 2.10238 -0.00002 0.00022 -0.00066 -0.00045 2.10193 A17 2.10767 0.00007 0.00003 0.00053 0.00057 2.10823 A18 2.07253 -0.00005 -0.00021 0.00011 -0.00010 2.07243 A19 2.06724 0.00009 0.00053 0.00074 0.00125 2.06850 A20 2.09468 0.00004 -0.00012 -0.00127 -0.00138 2.09330 A21 2.12005 -0.00012 -0.00030 0.00050 0.00021 2.12025 A22 2.09791 -0.00019 0.00027 -0.00046 -0.00021 2.09770 A23 2.10525 0.00016 0.00074 0.00082 0.00152 2.10677 A24 2.07531 0.00002 -0.00025 -0.00139 -0.00167 2.07364 A25 2.04727 -0.00007 0.00023 -0.00076 -0.00053 2.04674 A26 2.02006 0.00035 0.00050 0.00039 0.00089 2.02095 A27 2.21514 -0.00027 -0.00078 0.00045 -0.00033 2.21481 D1 0.16616 -0.00005 -0.00411 -0.00216 -0.00627 0.15989 D2 -3.02539 -0.00006 -0.00436 -0.00164 -0.00599 -3.03138 D3 2.44346 0.00012 -0.00239 -0.00750 -0.00989 2.43357 D4 -0.74809 0.00010 -0.00264 -0.00697 -0.00961 -0.75770 D5 -1.89956 -0.00010 -0.00303 -0.00816 -0.01119 -1.91075 D6 1.19207 -0.00011 -0.00328 -0.00763 -0.01091 1.18116 D7 -0.17078 0.00001 0.00606 -0.00037 0.00569 -0.16509 D8 3.02298 0.00001 0.00384 0.00014 0.00398 3.02696 D9 -2.44149 0.00008 0.00426 0.00494 0.00920 -2.43229 D10 0.75227 0.00008 0.00204 0.00546 0.00749 0.75976 D11 1.90824 0.00006 0.00508 0.00479 0.00987 1.91811 D12 -1.18119 0.00006 0.00285 0.00531 0.00816 -1.17303 D13 0.01507 -0.00006 -0.00867 0.00096 -0.00771 0.00737 D14 3.11869 -0.00003 -0.00996 0.00318 -0.00679 3.11190 D15 2.32461 -0.00012 -0.00736 -0.00329 -0.01065 2.31396 D16 -0.85496 -0.00009 -0.00865 -0.00107 -0.00973 -0.86469 D17 -1.98291 0.00001 -0.00814 -0.00034 -0.00848 -1.99139 D18 1.12070 0.00004 -0.00944 0.00188 -0.00756 1.11314 D19 -0.07760 0.00002 0.00078 0.00155 0.00234 -0.07526 D20 3.08429 -0.00001 0.00110 -0.00028 0.00083 3.08512 D21 3.11679 0.00003 0.00105 0.00100 0.00205 3.11884 D22 -0.00451 0.00000 0.00137 -0.00083 0.00054 -0.00397 D23 -0.01341 0.00002 0.00074 0.00166 0.00240 -0.01101 D24 -3.12802 -0.00001 0.00131 -0.00047 0.00084 -3.12718 D25 3.10821 0.00005 0.00043 0.00347 0.00390 3.11211 D26 -0.00640 0.00002 0.00100 0.00133 0.00234 -0.00406 D27 0.00370 -0.00006 0.00146 -0.00421 -0.00276 0.00095 D28 -3.09983 -0.00004 0.00036 -0.00375 -0.00340 -3.10322 D29 3.11825 -0.00003 0.00087 -0.00208 -0.00121 3.11704 D30 0.01472 -0.00002 -0.00023 -0.00163 -0.00185 0.01287 D31 0.09211 0.00004 -0.00485 0.00342 -0.00143 0.09067 D32 -3.10244 0.00005 -0.00259 0.00284 0.00025 -3.10219 D33 -3.08679 0.00003 -0.00377 0.00298 -0.00079 -3.08758 D34 0.00185 0.00003 -0.00150 0.00240 0.00089 0.00274 D35 -0.13437 -0.00005 0.00707 -0.00769 -0.00062 -0.13499 D36 3.11258 0.00007 -0.00045 0.00384 0.00339 3.11597 D37 3.06100 -0.00006 0.00475 -0.00717 -0.00241 3.05859 D38 0.02476 0.00006 -0.00277 0.00437 0.00160 0.02636 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.023231 0.001800 NO RMS Displacement 0.005827 0.001200 NO Predicted change in Energy=-6.971738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191505 -0.078249 0.023749 2 6 0 0.002183 -0.124864 1.502175 3 6 0 1.031729 0.057129 2.338520 4 6 0 2.368021 0.211063 1.821289 5 6 0 2.657479 0.169176 0.491311 6 6 0 1.627877 -0.031721 -0.461346 7 7 0 1.888447 -0.119063 -1.741948 8 1 0 1.144639 -0.335304 -2.401922 9 1 0 2.841855 -0.067096 -2.080657 10 1 0 3.679841 0.253789 0.143341 11 1 0 3.180892 0.343153 2.526351 12 1 0 0.877333 0.073587 3.409165 13 1 0 -1.010006 -0.264437 1.856182 14 7 0 -0.640011 -1.183378 -0.694536 15 8 0 -1.311513 -1.904692 -0.003750 16 8 0 -0.567217 -1.195107 -1.914840 17 1 0 -0.286017 0.842776 -0.342305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491228 0.000000 3 C 2.466265 1.338864 0.000000 4 C 2.837617 2.410782 1.441145 0.000000 5 C 2.522074 2.856379 2.463290 1.361756 0.000000 6 C 1.516788 2.550877 2.864007 2.411883 1.417038 7 N 2.449278 3.752647 4.173155 3.610489 2.379483 8 H 2.618858 4.073262 4.757997 4.430653 3.303632 9 H 3.384229 4.572063 4.777145 3.940441 2.589371 10 H 3.506143 3.938906 3.445285 2.130307 1.083268 11 H 3.921356 3.372265 2.176234 1.084122 2.108463 12 H 3.457521 2.107576 1.081846 2.182292 3.419346 13 H 2.199115 1.081354 2.122436 3.411507 3.937173 14 N 1.558416 2.521588 3.678722 4.161982 3.756204 15 O 2.365526 2.676078 3.850422 4.620190 4.505431 16 O 2.362447 3.625690 4.713363 4.954956 4.248469 17 H 1.100141 2.102735 3.088772 3.481970 3.132542 6 7 8 9 10 6 C 0.000000 7 N 1.309758 0.000000 8 H 2.022749 1.017633 0.000000 9 H 2.024145 1.013120 1.748053 0.000000 10 H 2.158176 2.627247 3.640418 2.398198 0.000000 11 H 3.388026 4.483573 5.375361 4.637647 2.436324 12 H 3.944016 5.252944 5.831584 5.832434 4.307219 13 H 3.519022 4.622629 4.772731 5.511305 5.019666 14 N 2.554213 2.936483 2.611392 3.910346 4.629104 15 O 3.515313 4.055804 3.774505 4.994073 5.440064 16 O 2.878288 2.686642 1.976603 3.594673 4.936893 17 H 2.107583 2.759063 2.770681 3.692333 4.038662 11 12 13 14 15 11 H 0.000000 12 H 2.481615 0.000000 13 H 4.287414 2.467400 0.000000 14 N 5.225295 4.552214 2.736332 0.000000 15 O 5.624582 4.511388 2.498138 1.203493 0.000000 16 O 6.011550 5.660506 3.909324 1.222529 2.170196 17 H 4.527502 4.002319 2.565819 2.086786 2.952091 16 17 16 O 0.000000 17 H 2.589383 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.241068 -0.235037 0.528957 2 6 0 0.577946 -1.472213 0.379382 3 6 0 1.874865 -1.409203 0.052901 4 6 0 2.485224 -0.139864 -0.252289 5 6 0 1.797475 1.035392 -0.239945 6 6 0 0.417959 1.056367 0.083307 7 7 0 -0.273419 2.168514 0.059007 8 1 0 -1.277439 2.150610 0.223929 9 1 0 0.160788 3.041756 -0.215447 10 1 0 2.283486 1.965199 -0.509613 11 1 0 3.534099 -0.125582 -0.526109 12 1 0 2.474673 -2.307823 -0.002800 13 1 0 0.082700 -2.409213 0.594064 14 7 0 -1.664166 -0.413983 -0.080495 15 8 0 -1.924199 -1.482421 -0.569595 16 8 0 -2.414074 0.545332 0.028732 17 1 0 -0.463433 -0.112599 1.599412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2005427 1.2783466 0.8507590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4255076753 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.82D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000104 0.000163 -0.000525 Ang= 0.06 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. SCF Done: E(RB3LYP) = -492.577028939 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0037 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 0.000406700 0.000455605 0.000459185 2 6 -0.000032776 -0.000006807 -0.000225954 3 6 -0.000014615 -0.000028784 -0.000034963 4 6 0.000038396 -0.000002999 -0.000024381 5 6 0.000068450 0.000016791 0.000118733 6 6 -0.000117026 -0.000108036 -0.000156198 7 7 0.000078963 0.000144159 -0.000114000 8 1 -0.000076451 -0.000024461 0.000090796 9 1 -0.000040301 -0.000049114 0.000091100 10 1 0.000006051 0.000000272 -0.000022027 11 1 0.000001563 -0.000018460 0.000011661 12 1 -0.000005464 0.000021605 0.000018034 13 1 -0.000009004 -0.000002421 0.000051881 14 7 -0.000470883 -0.000545094 -0.000596354 15 8 0.000082174 0.000053505 0.000056336 16 8 0.000142542 0.000130773 0.000362579 17 1 -0.000058317 -0.000036533 -0.000086428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596354 RMS 0.000190417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468993 RMS 0.000086169 Search for a local minimum. Step number 17 out of a maximum of 92 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 14 13 15 16 17 DE= -9.13D-06 DEPred=-6.97D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.4618D+00 1.1375D-01 Trust test= 1.31D+00 RLast= 3.79D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Eigenvalues --- 0.00144 0.00363 0.01100 0.01568 0.01594 Eigenvalues --- 0.01819 0.02254 0.02465 0.02697 0.02842 Eigenvalues --- 0.03034 0.03691 0.05712 0.06972 0.08078 Eigenvalues --- 0.14876 0.15534 0.15898 0.15984 0.16000 Eigenvalues --- 0.16124 0.18934 0.19888 0.21665 0.22112 Eigenvalues --- 0.22525 0.24075 0.25711 0.27055 0.29565 Eigenvalues --- 0.31167 0.31800 0.33135 0.33225 0.33303 Eigenvalues --- 0.33464 0.44124 0.44599 0.45444 0.51710 Eigenvalues --- 0.53827 0.54424 0.64623 0.87321 0.93435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-6.67092536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85429 -0.77618 -0.07811 Iteration 1 RMS(Cart)= 0.00694468 RMS(Int)= 0.00001584 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81801 -0.00017 -0.00017 -0.00036 -0.00053 2.81749 R2 2.86631 -0.00008 0.00012 -0.00037 -0.00025 2.86606 R3 2.94498 0.00047 0.00336 0.00003 0.00339 2.94837 R4 2.07897 0.00002 -0.00064 0.00024 -0.00040 2.07856 R5 2.53009 0.00002 -0.00036 0.00016 -0.00020 2.52989 R6 2.04346 0.00003 -0.00006 0.00013 0.00007 2.04354 R7 2.72337 0.00004 0.00087 -0.00026 0.00061 2.72398 R8 2.04439 0.00002 -0.00013 0.00017 0.00004 2.04443 R9 2.57335 -0.00002 -0.00023 0.00008 -0.00014 2.57321 R10 2.04869 0.00001 -0.00005 0.00006 0.00001 2.04871 R11 2.67781 0.00010 -0.00063 0.00075 0.00013 2.67794 R12 2.04708 0.00001 -0.00015 0.00016 0.00000 2.04708 R13 2.47508 -0.00008 0.00036 -0.00071 -0.00034 2.47474 R14 1.92305 0.00000 0.00038 -0.00032 0.00007 1.92312 R15 1.91452 -0.00007 0.00030 -0.00030 0.00000 1.91452 R16 2.27427 -0.00005 0.00022 -0.00004 0.00018 2.27445 R17 2.31025 -0.00035 -0.00138 0.00029 -0.00109 2.30915 A1 2.02446 0.00006 -0.00033 0.00055 0.00020 2.02466 A2 1.94662 0.00002 -0.00080 0.00005 -0.00075 1.94587 A3 1.87648 0.00002 0.00139 0.00054 0.00193 1.87840 A4 1.96019 -0.00010 -0.00107 -0.00117 -0.00224 1.95794 A5 1.85349 0.00001 0.00245 -0.00027 0.00219 1.85568 A6 1.78107 -0.00002 -0.00139 0.00036 -0.00103 1.78004 A7 2.11464 -0.00003 0.00043 -0.00014 0.00028 2.11492 A8 2.03469 0.00006 -0.00038 0.00047 0.00009 2.03479 A9 2.13274 -0.00003 -0.00005 -0.00027 -0.00031 2.13243 A10 2.09826 0.00003 0.00019 0.00004 0.00022 2.09849 A11 2.10659 -0.00002 0.00042 -0.00019 0.00023 2.10682 A12 2.07818 -0.00002 -0.00058 0.00014 -0.00045 2.07774 A13 2.14640 -0.00003 -0.00016 0.00013 -0.00003 2.14636 A14 2.06558 0.00000 -0.00040 0.00008 -0.00032 2.06526 A15 2.07093 0.00002 0.00059 -0.00022 0.00037 2.07130 A16 2.10193 -0.00004 -0.00032 -0.00010 -0.00043 2.10150 A17 2.10823 0.00004 0.00049 -0.00008 0.00042 2.10865 A18 2.07243 0.00000 -0.00014 0.00018 0.00005 2.07247 A19 2.06850 0.00000 0.00120 -0.00019 0.00100 2.06950 A20 2.09330 -0.00007 -0.00121 0.00008 -0.00112 2.09218 A21 2.12025 0.00007 0.00010 0.00007 0.00018 2.12043 A22 2.09770 -0.00011 -0.00011 -0.00045 -0.00057 2.09713 A23 2.10677 -0.00001 0.00149 -0.00084 0.00064 2.10741 A24 2.07364 0.00012 -0.00149 0.00089 -0.00061 2.07303 A25 2.04674 0.00001 -0.00039 0.00008 -0.00031 2.04643 A26 2.02095 -0.00024 0.00089 -0.00158 -0.00069 2.02026 A27 2.21481 0.00023 -0.00048 0.00148 0.00100 2.21582 D1 0.15989 0.00002 -0.00641 -0.00107 -0.00748 0.15242 D2 -3.03138 0.00003 -0.00624 0.00023 -0.00600 -3.03738 D3 2.43357 -0.00005 -0.00906 -0.00221 -0.01127 2.42231 D4 -0.75770 -0.00004 -0.00889 -0.00091 -0.00979 -0.76749 D5 -1.91075 -0.00005 -0.01034 -0.00147 -0.01180 -1.92255 D6 1.18116 -0.00004 -0.01016 -0.00017 -0.01033 1.17084 D7 -0.16509 -0.00001 0.00641 0.00275 0.00917 -0.15592 D8 3.02696 -0.00001 0.00438 0.00340 0.00779 3.03474 D9 -2.43229 -0.00000 0.00895 0.00331 0.01226 -2.42003 D10 0.75976 -0.00000 0.00692 0.00396 0.01088 0.77064 D11 1.91811 0.00006 0.00973 0.00358 0.01332 1.93143 D12 -1.17303 0.00006 0.00771 0.00423 0.01194 -1.16109 D13 0.00737 -0.00002 -0.00881 0.00463 -0.00417 0.00319 D14 3.11190 0.00003 -0.00835 0.00432 -0.00403 3.10788 D15 2.31396 -0.00000 -0.01098 0.00440 -0.00659 2.30737 D16 -0.86469 0.00005 -0.01053 0.00409 -0.00645 -0.87113 D17 -1.99139 -0.00004 -0.00934 0.00380 -0.00554 -1.99693 D18 1.11314 0.00001 -0.00888 0.00349 -0.00539 1.10775 D19 -0.07526 -0.00002 0.00220 -0.00049 0.00171 -0.07355 D20 3.08512 -0.00001 0.00099 0.00036 0.00135 3.08647 D21 3.11884 -0.00003 0.00202 -0.00189 0.00013 3.11897 D22 -0.00397 -0.00002 0.00081 -0.00104 -0.00022 -0.00419 D23 -0.01101 0.00001 0.00224 0.00050 0.00274 -0.00826 D24 -3.12718 0.00001 0.00106 0.00102 0.00208 -3.12510 D25 3.11211 0.00000 0.00344 -0.00034 0.00310 3.11521 D26 -0.00406 0.00001 0.00226 0.00018 0.00243 -0.00163 D27 0.00095 -0.00000 -0.00198 0.00130 -0.00069 0.00026 D28 -3.10322 -0.00000 -0.00281 0.00104 -0.00177 -3.10499 D29 3.11704 -0.00001 -0.00081 0.00078 -0.00003 3.11702 D30 0.01287 -0.00001 -0.00164 0.00053 -0.00111 0.01176 D31 0.09067 -0.00000 -0.00247 -0.00292 -0.00540 0.08528 D32 -3.10219 -0.00001 -0.00045 -0.00359 -0.00403 -3.10622 D33 -3.08758 -0.00000 -0.00164 -0.00268 -0.00433 -3.09191 D34 0.00274 -0.00001 0.00038 -0.00334 -0.00296 -0.00022 D35 -0.13499 -0.00002 0.00128 -0.00332 -0.00203 -0.13702 D36 3.11597 0.00005 0.00278 0.00089 0.00367 3.11964 D37 3.05859 -0.00002 -0.00084 -0.00264 -0.00348 3.05511 D38 0.02636 0.00005 0.00066 0.00157 0.00222 0.02858 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.022975 0.001800 NO RMS Displacement 0.006946 0.001200 NO Predicted change in Energy=-3.306267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190904 -0.075807 0.022899 2 6 0 0.000504 -0.118242 1.501031 3 6 0 1.030368 0.059055 2.337822 4 6 0 2.368153 0.205899 1.821498 5 6 0 2.658030 0.164785 0.491663 6 6 0 1.627376 -0.028919 -0.461445 7 7 0 1.886820 -0.111055 -1.742433 8 1 0 1.142162 -0.325247 -2.402172 9 1 0 2.840086 -0.062112 -2.081996 10 1 0 3.680772 0.245458 0.143863 11 1 0 3.181120 0.332330 2.527497 12 1 0 0.875595 0.077381 3.408403 13 1 0 -1.012547 -0.252279 1.854831 14 7 0 -0.635761 -1.189219 -0.692079 15 8 0 -1.300476 -1.913734 0.002081 16 8 0 -0.565364 -1.202117 -1.911933 17 1 0 -0.290705 0.840584 -0.348750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490949 0.000000 3 C 2.466122 1.338758 0.000000 4 C 2.838086 2.411126 1.441466 0.000000 5 C 2.522763 2.856811 2.463486 1.361682 0.000000 6 C 1.516653 2.550687 2.863574 2.411580 1.417105 7 N 2.448217 3.752106 4.172640 3.610228 2.379504 8 H 2.616883 4.072005 4.756861 4.429961 3.303373 9 H 3.383627 4.572139 4.777505 3.941042 2.590048 10 H 3.506710 3.939359 3.445699 2.130491 1.083270 11 H 3.921859 3.372383 2.176325 1.084128 2.108628 12 H 3.457442 2.107634 1.081866 2.182318 3.419369 13 H 2.198957 1.081393 2.122194 3.411769 3.937677 14 N 1.560210 2.522213 3.676204 4.157875 3.752817 15 O 2.366987 2.676414 3.844531 4.611070 4.497744 16 O 2.363068 3.625371 4.711405 4.952428 4.246877 17 H 1.099929 2.103768 3.094139 3.490320 3.139751 6 7 8 9 10 6 C 0.000000 7 N 1.309575 0.000000 8 H 2.022292 1.017669 0.000000 9 H 2.024340 1.013121 1.747770 0.000000 10 H 2.158267 2.627447 3.640404 2.399125 0.000000 11 H 3.387978 4.483759 5.375071 4.638891 2.436987 12 H 3.943627 5.252541 5.830604 5.832938 4.307491 13 H 3.519121 4.622400 4.771810 5.511583 5.020198 14 N 2.553679 2.937533 2.613786 3.909444 4.624884 15 O 3.512791 4.056087 3.777592 4.991606 5.430934 16 O 2.878961 2.689304 1.981131 3.595222 4.934718 17 H 2.108973 2.754920 2.762030 3.690644 4.045920 11 12 13 14 15 11 H 0.000000 12 H 2.481217 0.000000 13 H 4.287317 2.467253 0.000000 14 N 5.220092 4.549992 2.739813 0.000000 15 O 5.613130 4.505869 2.505199 1.203589 0.000000 16 O 6.008262 5.658573 3.910330 1.221951 2.170308 17 H 4.537035 4.007360 2.563430 2.087352 2.954486 16 17 16 O 0.000000 17 H 2.586814 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.241151 -0.233790 0.533750 2 6 0 0.579574 -1.470095 0.389224 3 6 0 1.874783 -1.407143 0.056440 4 6 0 2.482405 -0.138547 -0.258652 5 6 0 1.794092 1.036298 -0.246631 6 6 0 0.416611 1.057192 0.085475 7 7 0 -0.275071 2.169024 0.065667 8 1 0 -1.278518 2.149942 0.234129 9 1 0 0.156100 3.042343 -0.213296 10 1 0 2.277696 1.965655 -0.522123 11 1 0 3.529512 -0.125175 -0.539226 12 1 0 2.475846 -2.305094 0.003157 13 1 0 0.086905 -2.406751 0.611404 14 7 0 -1.662504 -0.415915 -0.083374 15 8 0 -1.916516 -1.484081 -0.576453 16 8 0 -2.415001 0.540707 0.025199 17 1 0 -0.470270 -0.109179 1.602309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1971611 1.2795594 0.8520459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4438460442 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000159 0.000129 -0.000634 Ang= 0.08 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. SCF Done: E(RB3LYP) = -492.577032535 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0037 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 0.000214942 0.000332431 0.000328565 2 6 -0.000076972 -0.000043987 -0.000229473 3 6 0.000178484 0.000021876 0.000005749 4 6 -0.000109609 -0.000037036 0.000063959 5 6 -0.000006247 0.000015164 0.000032308 6 6 -0.000048698 -0.000079504 0.000144255 7 7 -0.000032791 -0.000020100 -0.000402328 8 1 0.000006558 0.000014071 0.000056032 9 1 -0.000031549 -0.000017647 0.000106205 10 1 0.000007858 0.000009960 -0.000003264 11 1 0.000010456 0.000000941 -0.000011632 12 1 -0.000021939 0.000014203 0.000003081 13 1 0.000002031 -0.000029089 0.000045748 14 7 -0.000405086 -0.000393787 0.000037188 15 8 0.000177781 0.000161286 -0.000075550 16 8 0.000156203 0.000071195 -0.000058373 17 1 -0.000021423 -0.000019977 -0.000042470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405086 RMS 0.000140630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238833 RMS 0.000066793 Search for a local minimum. Step number 18 out of a maximum of 92 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 14 13 15 16 17 18 DE= -3.60D-06 DEPred=-3.31D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.4618D+00 1.2193D-01 Trust test= 1.09D+00 RLast= 4.06D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 1 -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Eigenvalues --- 0.00157 0.00327 0.01097 0.01565 0.01593 Eigenvalues --- 0.01791 0.02246 0.02475 0.02680 0.02837 Eigenvalues --- 0.03031 0.03744 0.05455 0.06983 0.08074 Eigenvalues --- 0.14811 0.15551 0.15929 0.15988 0.16030 Eigenvalues --- 0.16333 0.17660 0.19536 0.21552 0.22063 Eigenvalues --- 0.22655 0.24126 0.25392 0.27117 0.29598 Eigenvalues --- 0.31167 0.31829 0.33134 0.33225 0.33294 Eigenvalues --- 0.33468 0.44116 0.44610 0.46041 0.51671 Eigenvalues --- 0.53815 0.54341 0.63249 0.88168 0.95453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.55412423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43553 -0.55091 0.00722 0.10816 Iteration 1 RMS(Cart)= 0.00183516 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81749 -0.00014 -0.00036 -0.00027 -0.00062 2.81686 R2 2.86606 -0.00010 -0.00014 -0.00014 -0.00027 2.86579 R3 2.94837 0.00020 0.00055 0.00198 0.00252 2.95089 R4 2.07856 0.00001 0.00001 -0.00012 -0.00011 2.07845 R5 2.52989 0.00008 -0.00001 0.00015 0.00014 2.53002 R6 2.04354 0.00002 0.00010 -0.00007 0.00003 2.04357 R7 2.72398 -0.00009 0.00004 -0.00012 -0.00009 2.72389 R8 2.04443 0.00001 0.00006 -0.00005 0.00001 2.04444 R9 2.57321 0.00002 -0.00008 0.00008 -0.00001 2.57320 R10 2.04871 0.00000 0.00002 -0.00004 -0.00001 2.04869 R11 2.67794 0.00003 0.00037 -0.00040 -0.00004 2.67790 R12 2.04708 0.00001 0.00004 -0.00003 0.00001 2.04710 R13 2.47474 0.00022 0.00018 0.00042 0.00060 2.47533 R14 1.92312 -0.00004 -0.00010 -0.00003 -0.00014 1.92298 R15 1.91452 -0.00007 -0.00012 -0.00003 -0.00015 1.91437 R16 2.27445 -0.00024 0.00000 -0.00036 -0.00036 2.27409 R17 2.30915 0.00007 -0.00017 -0.00014 -0.00031 2.30884 A1 2.02466 0.00008 0.00013 0.00008 0.00022 2.02488 A2 1.94587 0.00005 -0.00047 -0.00018 -0.00066 1.94522 A3 1.87840 0.00001 0.00079 0.00035 0.00114 1.87954 A4 1.95794 -0.00015 -0.00104 0.00029 -0.00076 1.95719 A5 1.85568 0.00001 0.00081 0.00021 0.00102 1.85670 A6 1.78004 0.00001 -0.00004 -0.00086 -0.00090 1.77914 A7 2.11492 -0.00004 -0.00003 0.00002 0.00000 2.11492 A8 2.03479 0.00006 0.00016 0.00022 0.00038 2.03517 A9 2.13243 -0.00002 -0.00010 -0.00025 -0.00035 2.13208 A10 2.09849 -0.00000 0.00011 -0.00009 0.00002 2.09851 A11 2.10682 -0.00002 -0.00004 -0.00004 -0.00008 2.10674 A12 2.07774 0.00002 -0.00007 0.00013 0.00006 2.07780 A13 2.14636 -0.00000 0.00002 -0.00009 -0.00007 2.14630 A14 2.06526 0.00002 -0.00002 0.00008 0.00006 2.06533 A15 2.07130 -0.00002 0.00000 0.00001 0.00001 2.07131 A16 2.10150 -0.00001 -0.00021 0.00016 -0.00005 2.10146 A17 2.10865 0.00000 0.00011 0.00001 0.00011 2.10876 A18 2.07247 0.00000 0.00011 -0.00016 -0.00005 2.07243 A19 2.06950 -0.00004 0.00010 -0.00006 0.00006 2.06955 A20 2.09218 -0.00006 -0.00029 0.00019 -0.00010 2.09208 A21 2.12043 0.00010 0.00016 -0.00012 0.00004 2.12047 A22 2.09713 0.00001 -0.00032 0.00023 -0.00009 2.09705 A23 2.10741 -0.00009 -0.00016 -0.00050 -0.00065 2.10675 A24 2.07303 0.00008 0.00002 0.00044 0.00045 2.07348 A25 2.04643 0.00001 -0.00016 -0.00028 -0.00043 2.04600 A26 2.02026 -0.00018 -0.00058 0.00048 -0.00011 2.02015 A27 2.21582 0.00017 0.00075 -0.00019 0.00056 2.21637 D1 0.15242 0.00005 -0.00107 -0.00018 -0.00126 0.15116 D2 -3.03738 0.00005 -0.00037 -0.00016 -0.00053 -3.03792 D3 2.42231 -0.00006 -0.00292 0.00014 -0.00278 2.41953 D4 -0.76749 -0.00005 -0.00222 0.00016 -0.00205 -0.76954 D5 -1.92255 -0.00002 -0.00277 -0.00077 -0.00354 -1.92609 D6 1.17084 -0.00002 -0.00207 -0.00074 -0.00282 1.16801 D7 -0.15592 -0.00004 0.00118 0.00018 0.00136 -0.15456 D8 3.03474 -0.00003 0.00157 -0.00014 0.00143 3.03617 D9 -2.42003 -0.00003 0.00277 0.00008 0.00284 -2.41718 D10 0.77064 -0.00002 0.00315 -0.00024 0.00291 0.77355 D11 1.93143 0.00003 0.00286 0.00084 0.00370 1.93513 D12 -1.16109 0.00003 0.00324 0.00052 0.00376 -1.15732 D13 0.00319 -0.00001 0.00215 0.00069 0.00284 0.00603 D14 3.10788 0.00006 0.00257 0.00080 0.00336 3.11124 D15 2.30737 0.00000 0.00097 0.00091 0.00188 2.30925 D16 -0.87113 0.00007 0.00139 0.00101 0.00241 -0.86872 D17 -1.99693 -0.00005 0.00146 0.00081 0.00227 -1.99466 D18 1.10775 0.00002 0.00188 0.00092 0.00280 1.11055 D19 -0.07355 -0.00003 0.00020 0.00010 0.00029 -0.07326 D20 3.08647 -0.00002 0.00010 -0.00005 0.00005 3.08651 D21 3.11897 -0.00004 -0.00055 0.00006 -0.00049 3.11848 D22 -0.00419 -0.00003 -0.00065 -0.00009 -0.00074 -0.00493 D23 -0.00826 0.00000 0.00066 0.00001 0.00067 -0.00760 D24 -3.12510 0.00001 0.00034 -0.00001 0.00033 -3.12477 D25 3.11521 -0.00001 0.00075 0.00015 0.00090 3.11611 D26 -0.00163 -0.00000 0.00043 0.00014 0.00057 -0.00106 D27 0.00026 0.00001 -0.00050 -0.00001 -0.00051 -0.00025 D28 -3.10499 0.00000 -0.00051 -0.00040 -0.00090 -3.10589 D29 3.11702 0.00000 -0.00018 0.00000 -0.00018 3.11684 D30 0.01176 -0.00000 -0.00019 -0.00038 -0.00057 0.01119 D31 0.08528 0.00001 -0.00046 -0.00009 -0.00055 0.08472 D32 -3.10622 -0.00000 -0.00087 0.00024 -0.00062 -3.10684 D33 -3.09191 0.00001 -0.00045 0.00028 -0.00017 -3.09208 D34 -0.00022 0.00000 -0.00086 0.00062 -0.00024 -0.00046 D35 -0.13702 -0.00000 -0.00333 0.00201 -0.00132 -0.13834 D36 3.11964 0.00002 0.00137 0.00020 0.00156 3.12120 D37 3.05511 0.00000 -0.00293 0.00167 -0.00125 3.05386 D38 0.02858 0.00003 0.00177 -0.00014 0.00163 0.03022 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008668 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-7.240680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190839 -0.074603 0.022954 2 6 0 0.000268 -0.116795 1.500738 3 6 0 1.030338 0.059110 2.337685 4 6 0 2.368296 0.204517 1.821535 5 6 0 2.658057 0.164127 0.491657 6 6 0 1.627140 -0.027932 -0.461470 7 7 0 1.886313 -0.108699 -1.742923 8 1 0 1.141604 -0.322806 -2.402520 9 1 0 2.839781 -0.061177 -2.081886 10 1 0 3.680787 0.244481 0.143724 11 1 0 3.181424 0.329516 2.527594 12 1 0 0.875395 0.077571 3.408245 13 1 0 -1.012791 -0.250155 1.854817 14 7 0 -0.635188 -1.190691 -0.691503 15 8 0 -1.300849 -1.913235 0.003471 16 8 0 -0.562071 -1.206704 -1.910993 17 1 0 -0.292307 0.840236 -0.350346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490618 0.000000 3 C 2.465891 1.338830 0.000000 4 C 2.837978 2.411163 1.441419 0.000000 5 C 2.522665 2.856747 2.463396 1.361678 0.000000 6 C 1.516511 2.550464 2.863393 2.411526 1.417085 7 N 2.448288 3.752141 4.172795 3.610508 2.379784 8 H 2.616960 4.071917 4.756868 4.430066 3.303483 9 H 3.383405 4.571775 4.777151 3.940760 2.589771 10 H 3.506584 3.939317 3.445680 2.130558 1.083277 11 H 3.921751 3.372444 2.176317 1.084122 2.108627 12 H 3.457162 2.107655 1.081872 2.182320 3.419337 13 H 2.198924 1.081410 2.122070 3.411684 3.937634 14 N 1.561545 2.522494 3.675862 4.157269 3.752448 15 O 2.367717 2.676175 3.843584 4.610082 4.497410 16 O 2.364038 3.625470 4.710554 4.950794 4.245131 17 H 1.099870 2.104286 3.095974 3.492852 3.141773 6 7 8 9 10 6 C 0.000000 7 N 1.309891 0.000000 8 H 2.022466 1.017596 0.000000 9 H 2.024192 1.013044 1.747874 0.000000 10 H 2.158225 2.627605 3.640415 2.398762 0.000000 11 H 3.387931 4.484045 5.375167 4.638607 2.437095 12 H 3.943469 5.252731 5.830623 5.832633 4.307572 13 H 3.519064 4.622612 4.771962 5.511412 5.020177 14 N 2.554026 2.938393 2.614917 3.909524 4.624387 15 O 3.513355 4.057616 3.779396 4.992360 5.430664 16 O 2.878066 2.688577 1.981258 3.593611 4.932509 17 H 2.109583 2.754293 2.760468 3.690630 4.047777 11 12 13 14 15 11 H 0.000000 12 H 2.481288 0.000000 13 H 4.287201 2.466940 0.000000 14 N 5.219209 4.549537 2.740609 0.000000 15 O 5.611765 4.504646 2.505254 1.203397 0.000000 16 O 6.006229 5.657735 3.911453 1.221785 2.170289 17 H 4.539843 4.009014 2.563356 2.087730 2.953633 16 17 16 O 0.000000 17 H 2.588118 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.240737 -0.233593 0.535303 2 6 0 0.579656 -1.469733 0.390885 3 6 0 1.874461 -1.407056 0.056195 4 6 0 2.481682 -0.138761 -0.260664 5 6 0 1.793554 1.036177 -0.247758 6 6 0 0.416621 1.057251 0.086517 7 7 0 -0.275034 2.169498 0.068305 8 1 0 -1.278324 2.150325 0.237258 9 1 0 0.156046 3.042225 -0.212365 10 1 0 2.276851 1.965539 -0.523804 11 1 0 3.528300 -0.125618 -0.543047 12 1 0 2.475409 -2.305093 0.002939 13 1 0 0.087483 -2.406461 0.613942 14 7 0 -1.662555 -0.416183 -0.083983 15 8 0 -1.916169 -1.485272 -0.574791 16 8 0 -2.414079 0.541406 0.020872 17 1 0 -0.472081 -0.108891 1.603311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1959805 1.2800210 0.8521935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4375464116 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000069 -0.000003 -0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.577033613 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0037 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 0.000060307 0.000085841 0.000058957 2 6 -0.000038247 -0.000002081 -0.000069797 3 6 0.000119555 0.000014847 -0.000001997 4 6 -0.000099401 -0.000002691 0.000064425 5 6 0.000011893 -0.000000958 -0.000038269 6 6 -0.000024826 -0.000016509 -0.000081329 7 7 -0.000059485 -0.000014468 0.000016942 8 1 0.000015203 0.000007131 0.000018901 9 1 0.000004336 0.000003171 0.000022965 10 1 0.000011092 -0.000008166 0.000012536 11 1 0.000010821 0.000005839 -0.000007375 12 1 -0.000010983 -0.000006691 0.000000561 13 1 0.000001454 -0.000007094 0.000013470 14 7 -0.000098942 -0.000178850 0.000153271 15 8 0.000044634 0.000063758 -0.000045784 16 8 0.000048185 0.000055624 -0.000112939 17 1 0.000004405 0.000001296 -0.000004539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178850 RMS 0.000055360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114863 RMS 0.000028885 Search for a local minimum. Step number 19 out of a maximum of 92 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 14 13 15 16 17 18 19 DE= -1.08D-06 DEPred=-7.24D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.4618D+00 3.6825D-02 Trust test= 1.49D+00 RLast= 1.23D-02 DXMaxT set to 8.69D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 1 0 0 1 -1 0 1 1 0 Eigenvalues --- 0.00152 0.00335 0.01125 0.01562 0.01592 Eigenvalues --- 0.01796 0.02248 0.02470 0.02691 0.02842 Eigenvalues --- 0.03026 0.03644 0.05318 0.07000 0.08091 Eigenvalues --- 0.14500 0.15323 0.15942 0.15977 0.16010 Eigenvalues --- 0.16121 0.16578 0.19440 0.21333 0.22023 Eigenvalues --- 0.22586 0.24198 0.24898 0.27115 0.29865 Eigenvalues --- 0.31177 0.31836 0.33136 0.33226 0.33300 Eigenvalues --- 0.33480 0.44214 0.44505 0.47003 0.50997 Eigenvalues --- 0.54071 0.55159 0.57175 0.89624 0.93692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-1.93339011D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97525 0.11465 -0.13106 0.03780 0.00336 Iteration 1 RMS(Cart)= 0.00033527 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81686 -0.00003 -0.00002 -0.00017 -0.00019 2.81667 R2 2.86579 -0.00005 -0.00002 -0.00008 -0.00010 2.86569 R3 2.95089 0.00005 0.00008 0.00039 0.00047 2.95136 R4 2.07845 0.00000 -0.00000 -0.00002 -0.00002 2.07843 R5 2.53002 0.00004 -0.00000 0.00008 0.00007 2.53010 R6 2.04357 0.00000 0.00001 0.00001 0.00002 2.04359 R7 2.72389 -0.00008 0.00002 -0.00014 -0.00013 2.72376 R8 2.04444 0.00000 0.00001 -0.00001 0.00000 2.04445 R9 2.57320 0.00004 -0.00000 0.00005 0.00004 2.57324 R10 2.04869 0.00000 0.00000 0.00001 0.00001 2.04870 R11 2.67790 0.00001 0.00004 0.00001 0.00005 2.67795 R12 2.04710 0.00001 0.00001 0.00001 0.00001 2.04711 R13 2.47533 -0.00007 -0.00006 -0.00005 -0.00011 2.47522 R14 1.92298 -0.00002 -0.00001 -0.00006 -0.00007 1.92291 R15 1.91437 -0.00000 -0.00001 -0.00000 -0.00001 1.91436 R16 2.27409 -0.00009 0.00001 -0.00016 -0.00014 2.27395 R17 2.30884 0.00011 -0.00002 0.00010 0.00008 2.30892 A1 2.02488 0.00002 0.00003 0.00007 0.00010 2.02498 A2 1.94522 0.00003 -0.00001 -0.00004 -0.00005 1.94517 A3 1.87954 -0.00000 0.00008 0.00014 0.00022 1.87976 A4 1.95719 -0.00006 -0.00013 -0.00019 -0.00032 1.95686 A5 1.85670 0.00000 0.00005 0.00010 0.00015 1.85685 A6 1.77914 0.00001 -0.00000 -0.00006 -0.00007 1.77907 A7 2.11492 -0.00001 0.00000 -0.00003 -0.00003 2.11489 A8 2.03517 0.00002 0.00002 0.00012 0.00014 2.03530 A9 2.13208 -0.00001 -0.00002 -0.00008 -0.00010 2.13198 A10 2.09851 -0.00000 0.00001 -0.00001 0.00000 2.09851 A11 2.10674 -0.00001 0.00000 -0.00008 -0.00008 2.10666 A12 2.07780 0.00001 -0.00001 0.00009 0.00007 2.07787 A13 2.14630 0.00001 0.00001 0.00001 0.00002 2.14631 A14 2.06533 0.00001 -0.00001 0.00008 0.00007 2.06540 A15 2.07131 -0.00002 0.00000 -0.00009 -0.00009 2.07122 A16 2.10146 -0.00001 -0.00002 -0.00001 -0.00003 2.10142 A17 2.10876 -0.00001 0.00001 -0.00008 -0.00007 2.10869 A18 2.07243 0.00002 0.00001 0.00009 0.00010 2.07253 A19 2.06955 -0.00001 0.00003 -0.00006 -0.00002 2.06953 A20 2.09208 -0.00001 -0.00004 0.00006 0.00002 2.09210 A21 2.12047 0.00002 0.00001 -0.00000 0.00001 2.12048 A22 2.09705 0.00001 -0.00004 0.00006 0.00001 2.09706 A23 2.10675 -0.00003 0.00000 -0.00021 -0.00021 2.10654 A24 2.07348 0.00002 0.00001 0.00015 0.00016 2.07364 A25 2.04600 0.00004 0.00000 0.00011 0.00012 2.04611 A26 2.02015 -0.00010 -0.00010 -0.00020 -0.00030 2.01985 A27 2.21637 0.00006 0.00010 0.00008 0.00018 2.21655 D1 0.15116 0.00001 -0.00034 0.00022 -0.00012 0.15104 D2 -3.03792 0.00002 -0.00023 0.00035 0.00011 -3.03780 D3 2.41953 -0.00002 -0.00051 -0.00003 -0.00054 2.41899 D4 -0.76954 -0.00002 -0.00040 0.00009 -0.00031 -0.76986 D5 -1.92609 -0.00000 -0.00048 -0.00005 -0.00053 -1.92663 D6 1.16801 0.00000 -0.00037 0.00007 -0.00030 1.16771 D7 -0.15456 -0.00001 0.00049 -0.00018 0.00031 -0.15425 D8 3.03617 -0.00001 0.00046 -0.00019 0.00027 3.03644 D9 -2.41718 -0.00001 0.00061 0.00000 0.00061 -2.41658 D10 0.77355 -0.00001 0.00058 -0.00001 0.00057 0.77411 D11 1.93513 0.00000 0.00064 0.00011 0.00076 1.93589 D12 -1.15732 0.00000 0.00061 0.00010 0.00072 -1.15661 D13 0.00603 0.00001 -0.00003 0.00002 -0.00002 0.00602 D14 3.11124 -0.00000 -0.00006 -0.00004 -0.00010 3.11115 D15 2.30925 0.00002 -0.00012 -0.00009 -0.00021 2.30904 D16 -0.86872 0.00001 -0.00014 -0.00015 -0.00029 -0.86902 D17 -1.99466 -0.00000 -0.00011 -0.00010 -0.00021 -1.99487 D18 1.11055 -0.00001 -0.00014 -0.00015 -0.00029 1.11026 D19 -0.07326 -0.00001 0.00004 -0.00008 -0.00004 -0.07330 D20 3.08651 -0.00000 0.00007 -0.00001 0.00007 3.08658 D21 3.11848 -0.00001 -0.00007 -0.00022 -0.00029 3.11819 D22 -0.00493 -0.00000 -0.00004 -0.00015 -0.00019 -0.00511 D23 -0.00760 -0.00000 0.00012 -0.00010 0.00002 -0.00758 D24 -3.12477 0.00000 0.00013 -0.00003 0.00010 -3.12467 D25 3.11611 -0.00001 0.00009 -0.00018 -0.00009 3.11602 D26 -0.00106 -0.00000 0.00010 -0.00011 -0.00001 -0.00107 D27 -0.00025 0.00001 0.00005 0.00014 0.00019 -0.00006 D28 -3.10589 0.00001 -0.00000 0.00020 0.00020 -3.10570 D29 3.11684 0.00000 0.00004 0.00007 0.00011 3.11695 D30 0.01119 0.00000 -0.00001 0.00013 0.00012 0.01131 D31 0.08472 -0.00000 -0.00036 0.00000 -0.00035 0.08437 D32 -3.10684 -0.00000 -0.00033 0.00002 -0.00031 -3.10715 D33 -3.09208 -0.00000 -0.00031 -0.00006 -0.00037 -3.09244 D34 -0.00046 -0.00000 -0.00028 -0.00004 -0.00032 -0.00078 D35 -0.13834 0.00000 -0.00020 0.00006 -0.00014 -0.13848 D36 3.12120 0.00000 0.00016 0.00007 0.00023 3.12143 D37 3.05386 0.00000 -0.00023 0.00005 -0.00018 3.05368 D38 0.03022 0.00000 0.00012 0.00006 0.00019 0.03040 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-9.629505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5165 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.5615 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3388 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0814 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4414 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3617 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0841 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4171 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3099 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0176 -DE/DX = 0.0 ! ! R15 R(7,9) 1.013 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2034 -DE/DX = -0.0001 ! ! R17 R(14,16) 1.2218 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 116.0171 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4528 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.6899 -DE/DX = 0.0 ! ! A4 A(6,1,14) 112.1385 -DE/DX = -0.0001 ! ! A5 A(6,1,17) 106.3812 -DE/DX = 0.0 ! ! A6 A(14,1,17) 101.9371 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.176 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.6066 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.159 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2358 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.7072 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.049 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9737 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.3345 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.6775 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4045 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.823 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.7412 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.5767 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.8674 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.4942 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.1519 -DE/DX = 0.0 ! ! A23 A(6,7,9) 120.7081 -DE/DX = 0.0 ! ! A24 A(8,7,9) 118.8017 -DE/DX = 0.0 ! ! A25 A(1,14,15) 117.227 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.7461 -DE/DX = -0.0001 ! ! A27 A(15,14,16) 126.9888 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 8.6608 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0598 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 138.6289 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -44.0917 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -110.3571 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 66.9223 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.8554 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.9599 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -138.4944 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 44.321 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 110.8749 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -66.3098 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 0.3457 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) 178.261 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 132.3105 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -49.7743 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -114.2854 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 63.6299 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.1976 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 176.8442 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.6758 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.2823 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.4353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.0359 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.54 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.0606 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0143 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -177.9546 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 178.5817 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 0.6414 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.8543 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -178.0089 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) -177.1629 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -0.0262 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -7.9263 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 178.8316 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 174.9732 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) 1.7312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190839 -0.074603 0.022954 2 6 0 0.000268 -0.116795 1.500738 3 6 0 1.030338 0.059110 2.337685 4 6 0 2.368296 0.204517 1.821535 5 6 0 2.658057 0.164127 0.491657 6 6 0 1.627140 -0.027932 -0.461470 7 7 0 1.886313 -0.108699 -1.742923 8 1 0 1.141604 -0.322806 -2.402520 9 1 0 2.839781 -0.061177 -2.081886 10 1 0 3.680787 0.244481 0.143724 11 1 0 3.181424 0.329516 2.527594 12 1 0 0.875395 0.077571 3.408245 13 1 0 -1.012791 -0.250155 1.854817 14 7 0 -0.635188 -1.190691 -0.691503 15 8 0 -1.300849 -1.913235 0.003471 16 8 0 -0.562071 -1.206704 -1.910993 17 1 0 -0.292307 0.840236 -0.350346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490618 0.000000 3 C 2.465891 1.338830 0.000000 4 C 2.837978 2.411163 1.441419 0.000000 5 C 2.522665 2.856747 2.463396 1.361678 0.000000 6 C 1.516511 2.550464 2.863393 2.411526 1.417085 7 N 2.448288 3.752141 4.172795 3.610508 2.379784 8 H 2.616960 4.071917 4.756868 4.430066 3.303483 9 H 3.383405 4.571775 4.777151 3.940760 2.589771 10 H 3.506584 3.939317 3.445680 2.130558 1.083277 11 H 3.921751 3.372444 2.176317 1.084122 2.108627 12 H 3.457162 2.107655 1.081872 2.182320 3.419337 13 H 2.198924 1.081410 2.122070 3.411684 3.937634 14 N 1.561545 2.522494 3.675862 4.157269 3.752448 15 O 2.367717 2.676175 3.843584 4.610082 4.497410 16 O 2.364038 3.625470 4.710554 4.950794 4.245131 17 H 1.099870 2.104286 3.095974 3.492852 3.141773 6 7 8 9 10 6 C 0.000000 7 N 1.309891 0.000000 8 H 2.022466 1.017596 0.000000 9 H 2.024192 1.013044 1.747874 0.000000 10 H 2.158225 2.627605 3.640415 2.398762 0.000000 11 H 3.387931 4.484045 5.375167 4.638607 2.437095 12 H 3.943469 5.252731 5.830623 5.832633 4.307572 13 H 3.519064 4.622612 4.771962 5.511412 5.020177 14 N 2.554026 2.938393 2.614917 3.909524 4.624387 15 O 3.513355 4.057616 3.779396 4.992360 5.430664 16 O 2.878066 2.688577 1.981258 3.593611 4.932509 17 H 2.109583 2.754293 2.760468 3.690630 4.047777 11 12 13 14 15 11 H 0.000000 12 H 2.481288 0.000000 13 H 4.287201 2.466940 0.000000 14 N 5.219209 4.549537 2.740609 0.000000 15 O 5.611765 4.504646 2.505254 1.203397 0.000000 16 O 6.006229 5.657735 3.911453 1.221785 2.170289 17 H 4.539843 4.009014 2.563356 2.087730 2.953633 16 17 16 O 0.000000 17 H 2.588118 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.240737 -0.233593 0.535303 2 6 0 0.579656 -1.469733 0.390885 3 6 0 1.874461 -1.407056 0.056195 4 6 0 2.481682 -0.138761 -0.260664 5 6 0 1.793554 1.036177 -0.247758 6 6 0 0.416621 1.057251 0.086517 7 7 0 -0.275034 2.169498 0.068305 8 1 0 -1.278324 2.150325 0.237258 9 1 0 0.156046 3.042225 -0.212365 10 1 0 2.276851 1.965539 -0.523804 11 1 0 3.528300 -0.125618 -0.543047 12 1 0 2.475409 -2.305093 0.002939 13 1 0 0.087483 -2.406461 0.613942 14 7 0 -1.662555 -0.416183 -0.083983 15 8 0 -1.916169 -1.485272 -0.574791 16 8 0 -2.414079 0.541406 0.020872 17 1 0 -0.472081 -0.108891 1.603311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1959805 1.2800210 0.8521935 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34804 -19.34408 -14.73749 -14.57104 -10.47760 Alpha occ. eigenvalues -- -10.44951 -10.40244 -10.38636 -10.38238 -10.37059 Alpha occ. eigenvalues -- -1.42400 -1.25597 -1.17956 -1.06430 -0.99855 Alpha occ. eigenvalues -- -0.95323 -0.87932 -0.82967 -0.81684 -0.75658 Alpha occ. eigenvalues -- -0.75496 -0.73473 -0.72260 -0.70248 -0.68671 Alpha occ. eigenvalues -- -0.65395 -0.64392 -0.63309 -0.59589 -0.57520 Alpha occ. eigenvalues -- -0.55578 -0.53004 -0.50089 -0.49046 -0.48592 Alpha occ. eigenvalues -- -0.44205 Alpha virt. eigenvalues -- -0.30078 -0.25180 -0.20063 -0.15219 -0.13565 Alpha virt. eigenvalues -- -0.13152 -0.11720 -0.09852 -0.09202 -0.08740 Alpha virt. eigenvalues -- -0.08405 -0.07420 -0.06016 -0.05531 -0.04702 Alpha virt. eigenvalues -- -0.04094 -0.03103 -0.02381 -0.01545 -0.00736 Alpha virt. eigenvalues -- -0.00101 0.00455 0.00821 0.01156 0.01785 Alpha virt. eigenvalues -- 0.02110 0.03305 0.03872 0.04335 0.05123 Alpha virt. eigenvalues -- 0.05484 0.05505 0.05940 0.06935 0.07609 Alpha virt. eigenvalues -- 0.08082 0.08760 0.09011 0.09887 0.10263 Alpha virt. eigenvalues -- 0.10471 0.11123 0.12858 0.13434 0.13589 Alpha virt. eigenvalues -- 0.14784 0.15687 0.16311 0.16623 0.17016 Alpha virt. eigenvalues -- 0.18188 0.19714 0.20089 0.21171 0.21627 Alpha virt. eigenvalues -- 0.22002 0.25542 0.26878 0.28327 0.29779 Alpha virt. eigenvalues -- 0.30547 0.30995 0.32531 0.33897 0.34393 Alpha virt. eigenvalues -- 0.34859 0.35533 0.37188 0.37211 0.39001 Alpha virt. eigenvalues -- 0.40560 0.41725 0.43315 0.44035 0.44937 Alpha virt. eigenvalues -- 0.46548 0.47270 0.48108 0.48830 0.49984 Alpha virt. eigenvalues -- 0.50803 0.52494 0.52625 0.53138 0.55514 Alpha virt. eigenvalues -- 0.56866 0.58093 0.59627 0.60149 0.61087 Alpha virt. eigenvalues -- 0.61940 0.63087 0.64327 0.64819 0.65951 Alpha virt. eigenvalues -- 0.66601 0.69525 0.70657 0.72663 0.74717 Alpha virt. eigenvalues -- 0.75142 0.76301 0.81804 0.83146 0.85124 Alpha virt. eigenvalues -- 0.86397 0.88495 0.92388 0.92460 0.93530 Alpha virt. eigenvalues -- 0.95864 0.96534 0.98453 0.98777 1.00349 Alpha virt. eigenvalues -- 1.01486 1.02632 1.05538 1.06257 1.06866 Alpha virt. eigenvalues -- 1.07089 1.10409 1.11648 1.12412 1.13502 Alpha virt. eigenvalues -- 1.14152 1.14881 1.17320 1.21048 1.24636 Alpha virt. eigenvalues -- 1.25737 1.27397 1.29931 1.31356 1.33634 Alpha virt. eigenvalues -- 1.35205 1.36506 1.37671 1.38965 1.42253 Alpha virt. eigenvalues -- 1.44077 1.45129 1.47734 1.49854 1.52815 Alpha virt. eigenvalues -- 1.54721 1.55787 1.56557 1.61049 1.63233 Alpha virt. eigenvalues -- 1.64773 1.67624 1.73539 1.74123 1.74565 Alpha virt. eigenvalues -- 1.79711 1.80986 1.86190 1.88306 1.92907 Alpha virt. eigenvalues -- 1.95923 1.98402 2.02980 2.08041 2.09832 Alpha virt. eigenvalues -- 2.11708 2.17193 2.19227 2.22917 2.35518 Alpha virt. eigenvalues -- 2.37553 2.40904 2.42117 2.43415 2.44713 Alpha virt. eigenvalues -- 2.45455 2.51057 2.51833 2.56328 2.57601 Alpha virt. eigenvalues -- 2.58538 2.61042 2.62923 2.64792 2.66973 Alpha virt. eigenvalues -- 2.67577 2.69548 2.73425 2.76932 2.85528 Alpha virt. eigenvalues -- 2.89887 2.91719 2.96655 2.99288 3.01374 Alpha virt. eigenvalues -- 3.04732 3.06746 3.07877 3.10113 3.12240 Alpha virt. eigenvalues -- 3.15019 3.20659 3.22942 3.25167 3.27870 Alpha virt. eigenvalues -- 3.28232 3.30882 3.31409 3.36099 3.37026 Alpha virt. eigenvalues -- 3.41673 3.42596 3.43255 3.44491 3.46204 Alpha virt. eigenvalues -- 3.48156 3.51913 3.52479 3.57235 3.58550 Alpha virt. eigenvalues -- 3.60775 3.62909 3.63842 3.65410 3.71646 Alpha virt. eigenvalues -- 3.73169 3.74503 3.74891 3.82077 3.89890 Alpha virt. eigenvalues -- 4.02180 4.16925 4.21298 4.33273 4.38735 Alpha virt. eigenvalues -- 4.45007 4.55326 4.64050 4.66516 4.67610 Alpha virt. eigenvalues -- 4.72226 4.74923 4.80175 4.80374 4.83545 Alpha virt. eigenvalues -- 4.87468 4.89947 4.93496 4.96522 4.99826 Alpha virt. eigenvalues -- 5.13821 5.22902 5.27518 5.38698 5.77215 Alpha virt. eigenvalues -- 6.16279 6.56034 6.60894 6.64509 6.66221 Alpha virt. eigenvalues -- 6.76536 6.79816 6.86799 6.99805 7.08816 Alpha virt. eigenvalues -- 7.10286 23.50919 23.68357 23.72610 23.83410 Alpha virt. eigenvalues -- 23.91965 24.06880 35.35178 35.47908 49.75579 Alpha virt. eigenvalues -- 49.83880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.742916 -1.991591 0.236236 -1.356231 0.118848 -2.358440 2 C -1.991591 8.356383 -0.199810 0.869715 -2.497650 1.021890 3 C 0.236236 -0.199810 5.695821 -0.089151 1.017274 -0.996715 4 C -1.356231 0.869715 -0.089151 5.737279 -0.373553 0.829503 5 C 0.118848 -2.497650 1.017274 -0.373553 11.207806 -3.577907 6 C -2.358440 1.021890 -0.996715 0.829503 -3.577907 10.999672 7 N 0.153306 0.086110 0.008935 0.041828 -0.090088 -0.016363 8 H 0.009895 -0.033654 0.004382 -0.000710 0.064650 -0.049210 9 H 0.005362 0.000545 0.001555 -0.002192 0.048520 -0.078907 10 H -0.001868 -0.008503 0.028749 -0.025456 0.539891 -0.184458 11 H 0.007211 0.013581 -0.057330 0.411292 -0.056377 0.031013 12 H 0.024639 -0.052750 0.437009 -0.075168 0.025111 -0.005774 13 H -0.008675 0.370518 -0.019269 0.010954 0.011768 0.000438 14 N -0.423091 0.488836 -0.059028 0.090149 -0.262269 0.169225 15 O -0.170249 0.114258 0.042712 0.002989 0.008151 -0.016733 16 O 0.123961 -0.158954 0.023869 -0.030928 0.192357 -0.087928 17 H 0.490479 -0.047523 0.000563 -0.000783 -0.021257 -0.086371 7 8 9 10 11 12 1 C 0.153306 0.009895 0.005362 -0.001868 0.007211 0.024639 2 C 0.086110 -0.033654 0.000545 -0.008503 0.013581 -0.052750 3 C 0.008935 0.004382 0.001555 0.028749 -0.057330 0.437009 4 C 0.041828 -0.000710 -0.002192 -0.025456 0.411292 -0.075168 5 C -0.090088 0.064650 0.048520 0.539891 -0.056377 0.025111 6 C -0.016363 -0.049210 -0.078907 -0.184458 0.031013 -0.005774 7 N 6.517060 0.344549 0.363902 0.002453 -0.000623 0.000155 8 H 0.344549 0.321230 -0.003862 0.000010 0.000015 -0.000003 9 H 0.363902 -0.003862 0.361168 0.004694 -0.000032 -0.000005 10 H 0.002453 0.000010 0.004694 0.510899 -0.005582 -0.000222 11 H -0.000623 0.000015 -0.000032 -0.005582 0.500812 -0.003260 12 H 0.000155 -0.000003 -0.000005 -0.000222 -0.003260 0.507566 13 H -0.000405 0.000025 0.000020 0.000049 -0.000219 -0.005545 14 N 0.014278 -0.016527 -0.003654 -0.000155 -0.000068 -0.000151 15 O -0.004080 0.000603 -0.000078 0.000013 0.000009 0.000091 16 O -0.064398 0.045889 0.003145 -0.000006 -0.000009 0.000019 17 H 0.003511 0.000128 -0.000327 -0.000319 0.000033 -0.000236 13 14 15 16 17 1 C -0.008675 -0.423091 -0.170249 0.123961 0.490479 2 C 0.370518 0.488836 0.114258 -0.158954 -0.047523 3 C -0.019269 -0.059028 0.042712 0.023869 0.000563 4 C 0.010954 0.090149 0.002989 -0.030928 -0.000783 5 C 0.011768 -0.262269 0.008151 0.192357 -0.021257 6 C 0.000438 0.169225 -0.016733 -0.087928 -0.086371 7 N -0.000405 0.014278 -0.004080 -0.064398 0.003511 8 H 0.000025 -0.016527 0.000603 0.045889 0.000128 9 H 0.000020 -0.003654 -0.000078 0.003145 -0.000327 10 H 0.000049 -0.000155 0.000013 -0.000006 -0.000319 11 H -0.000219 -0.000068 0.000009 -0.000009 0.000033 12 H -0.005545 -0.000151 0.000091 0.000019 -0.000236 13 H 0.486271 -0.010242 -0.003743 0.000531 -0.001888 14 N -0.010242 6.038745 0.468731 0.298454 -0.006628 15 O -0.003743 0.468731 7.716197 -0.043243 0.000402 16 O 0.000531 0.298454 -0.043243 7.898209 -0.016005 17 H -0.001888 -0.006628 0.000402 -0.016005 0.470853 Mulliken charges: 1 1 C 0.397292 2 C -0.331403 3 C -0.075803 4 C -0.039537 5 C -0.355274 6 C 0.407065 7 N -0.360130 8 H 0.312590 9 H 0.300146 10 H 0.139811 11 H 0.159534 12 H 0.148525 13 H 0.169411 14 N 0.213395 15 O -0.116031 16 O -0.184962 17 H 0.215371 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612663 2 C -0.161992 3 C 0.072723 4 C 0.119997 5 C -0.215463 6 C 0.407065 7 N 0.252606 14 N 0.213395 15 O -0.116031 16 O -0.184962 Electronic spatial extent (au): = 1290.0003 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9980 Y= 3.3733 Z= 1.2571 Tot= 6.1595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0737 YY= -34.5719 ZZ= -54.3648 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2631 YY= 9.7649 ZZ= -10.0280 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.1995 YYY= 37.7360 ZZZ= 1.9467 XYY= 5.4452 XXY= -0.1023 XXZ= -5.3100 XZZ= -9.6622 YZZ= 0.5550 YYZ= -0.8892 XYZ= -0.1501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.6303 YYYY= -391.8240 ZZZZ= -90.7734 XXXY= -15.3001 XXXZ= -32.4109 YYYX= -15.8214 YYYZ= -19.1982 ZZZX= -0.2670 ZZZY= 2.7287 XXYY= -217.5847 XXZZ= -175.0875 YYZZ= -115.8218 XXYZ= -4.3113 YYXZ= -9.4749 ZZXY= 3.3169 N-N= 5.224375464116D+02 E-N=-2.181786710564D+03 KE= 4.907409697967D+02 B after Tr= 0.002545 0.002175 -0.014004 Rot= 0.999844 0.015125 0.008863 0.001936 Ang= 2.02 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 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,3,A11,4,D10,0 N,1,B13,2,A12,3,D11,0 O,14,B14,1,A13,2,D12,0 O,14,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.49061819 B2=1.33883045 B3=1.44141868 B4=1.36167793 B5=1.51651079 B6=1.3098907 B7=1.0175962 B8=1.01304361 B9=1.08327739 B10=1.08412248 B11=1.08187181 B12=1.08140977 B13=1.56154453 B14=1.20339729 B15=1.22178482 B16=1.09986956 A1=121.17604003 A2=120.23577705 A3=122.97365734 A4=116.01708149 A5=119.86737073 A6=120.15186871 A7=120.70813642 A8=118.74121022 A9=118.33447665 A10=119.04899208 A11=122.1590081 A12=111.45276149 A13=117.22703209 A14=115.74610836 A15=107.68985595 D1=-4.19764546 D2=-0.43533389 D3=8.66084128 D4=173.95992821 D5=-7.92633791 D6=178.83162047 D7=-177.16294599 D8=-179.03589324 D9=178.53995696 D10=178.67581837 D11=138.62892302 D12=0.34574212 D13=178.26095901 D14=-110.3570871 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\0 3-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H7O2N2(+1) ortho-nitr ation arenium aniline\\1,1\C,0.1908393655,-0.0746032938,0.022953825\C, 0.0002684584,-0.1167948063,1.5007377059\C,1.0303378956,0.0591100959,2. 3376853681\C,2.3682964439,0.2045169805,1.8215346287\C,2.6580572631,0.1 641271447,0.4916571449\C,1.6271401598,-0.0279323352,-0.4614703942\N,1. 8863127033,-0.1086991548,-1.7429226818\H,1.1416037248,-0.3228059517,-2 .4025201678\H,2.839781436,-0.0611767891,-2.081886331\H,3.6807868163,0. 2444806304,0.1437239884\H,3.1814238749,0.3295164709,2.5275944361\H,0.8 753952564,0.077571279,3.4082453038\H,-1.0127912549,-0.2501546479,1.854 8171666\N,-0.6351879089,-1.1906908563,-0.691503178\O,-1.3008492524,-1. 9132352862,0.0034713205\O,-0.5620712529,-1.2067041134,-1.9109930988\H, -0.2923065831,0.8402356564,-0.3503459603\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-492.5770336\RMSD=6.154e-09\RMSF=5.536e-05\Dipole=1.9694248, 1.393712,0.2269133\Quadrupole=2.9833395,-9.3497741,6.3664346,-0.219868 1,-2.9281897,0.126157\PG=C01 [X(C6H7N2O2)]\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 2 hours 36 minutes 35.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 55.7 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 08:11:52 2026. 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-1704971/384805/Gau-5723.chk" -------------------------------------------- C6H7O2N2(+1) ortho-nitration arenium aniline -------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1908393655,-0.0746032938,0.022953825 C,0,0.0002684584,-0.1167948063,1.5007377059 C,0,1.0303378956,0.0591100959,2.3376853681 C,0,2.3682964439,0.2045169805,1.8215346287 C,0,2.6580572631,0.1641271447,0.4916571449 C,0,1.6271401598,-0.0279323352,-0.4614703942 N,0,1.8863127033,-0.1086991548,-1.7429226818 H,0,1.1416037248,-0.3228059517,-2.4025201678 H,0,2.839781436,-0.0611767891,-2.081886331 H,0,3.6807868163,0.2444806304,0.1437239884 H,0,3.1814238749,0.3295164709,2.5275944361 H,0,0.8753952564,0.077571279,3.4082453038 H,0,-1.0127912549,-0.2501546479,1.8548171666 N,0,-0.6351879089,-1.1906908563,-0.691503178 O,0,-1.3008492524,-1.9132352862,0.0034713205 O,0,-0.5620712529,-1.2067041134,-1.9109930988 H,0,-0.2923065831,0.8402356564,-0.3503459603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5165 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5615 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0999 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3388 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4414 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3617 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4171 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3099 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0176 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.013 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2034 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2218 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.0171 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.4528 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.6899 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 112.1385 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 106.3812 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 101.9371 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.176 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 116.6066 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 122.159 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2358 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.7072 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.049 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9737 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.3345 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.6775 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4045 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.823 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 118.7412 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5767 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 119.8674 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.4942 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.1519 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 120.7081 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 118.8017 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 117.227 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 115.7461 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 126.9888 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 8.6608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -174.0598 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 138.6289 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -44.0917 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -110.3571 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) 66.9223 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -8.8554 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 173.9599 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -138.4944 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 44.321 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) 110.8749 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -66.3098 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) 0.3457 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,16) 178.261 calculate D2E/DX2 analytically ! ! D15 D(6,1,14,15) 132.3105 calculate D2E/DX2 analytically ! ! D16 D(6,1,14,16) -49.7743 calculate D2E/DX2 analytically ! ! D17 D(17,1,14,15) -114.2854 calculate D2E/DX2 analytically ! ! D18 D(17,1,14,16) 63.6299 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -4.1976 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 176.8442 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 178.6758 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -0.2823 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.4353 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.0359 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 178.54 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -0.0606 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0143 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) -177.9546 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) 178.5817 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 0.6414 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 4.8543 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -178.0089 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) -177.1629 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) -0.0262 calculate D2E/DX2 analytically ! ! D35 D(1,6,7,8) -7.9263 calculate D2E/DX2 analytically ! ! D36 D(1,6,7,9) 178.8316 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 174.9732 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,9) 1.7312 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 0.190839 -0.074603 0.022954 2 6 0 0.000268 -0.116795 1.500738 3 6 0 1.030338 0.059110 2.337685 4 6 0 2.368296 0.204517 1.821535 5 6 0 2.658057 0.164127 0.491657 6 6 0 1.627140 -0.027932 -0.461470 7 7 0 1.886313 -0.108699 -1.742923 8 1 0 1.141604 -0.322806 -2.402520 9 1 0 2.839781 -0.061177 -2.081886 10 1 0 3.680787 0.244481 0.143724 11 1 0 3.181424 0.329516 2.527594 12 1 0 0.875395 0.077571 3.408245 13 1 0 -1.012791 -0.250155 1.854817 14 7 0 -0.635188 -1.190691 -0.691503 15 8 0 -1.300849 -1.913235 0.003471 16 8 0 -0.562071 -1.206704 -1.910993 17 1 0 -0.292307 0.840236 -0.350346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490618 0.000000 3 C 2.465891 1.338830 0.000000 4 C 2.837978 2.411163 1.441419 0.000000 5 C 2.522665 2.856747 2.463396 1.361678 0.000000 6 C 1.516511 2.550464 2.863393 2.411526 1.417085 7 N 2.448288 3.752141 4.172795 3.610508 2.379784 8 H 2.616960 4.071917 4.756868 4.430066 3.303483 9 H 3.383405 4.571775 4.777151 3.940760 2.589771 10 H 3.506584 3.939317 3.445680 2.130558 1.083277 11 H 3.921751 3.372444 2.176317 1.084122 2.108627 12 H 3.457162 2.107655 1.081872 2.182320 3.419337 13 H 2.198924 1.081410 2.122070 3.411684 3.937634 14 N 1.561545 2.522494 3.675862 4.157269 3.752448 15 O 2.367717 2.676175 3.843584 4.610082 4.497410 16 O 2.364038 3.625470 4.710554 4.950794 4.245131 17 H 1.099870 2.104286 3.095974 3.492852 3.141773 6 7 8 9 10 6 C 0.000000 7 N 1.309891 0.000000 8 H 2.022466 1.017596 0.000000 9 H 2.024192 1.013044 1.747874 0.000000 10 H 2.158225 2.627605 3.640415 2.398762 0.000000 11 H 3.387931 4.484045 5.375167 4.638607 2.437095 12 H 3.943469 5.252731 5.830623 5.832633 4.307572 13 H 3.519064 4.622612 4.771962 5.511412 5.020177 14 N 2.554026 2.938393 2.614917 3.909524 4.624387 15 O 3.513355 4.057616 3.779396 4.992360 5.430664 16 O 2.878066 2.688577 1.981258 3.593611 4.932509 17 H 2.109583 2.754293 2.760468 3.690630 4.047777 11 12 13 14 15 11 H 0.000000 12 H 2.481288 0.000000 13 H 4.287201 2.466940 0.000000 14 N 5.219209 4.549537 2.740609 0.000000 15 O 5.611765 4.504646 2.505254 1.203397 0.000000 16 O 6.006229 5.657735 3.911453 1.221785 2.170289 17 H 4.539843 4.009014 2.563356 2.087730 2.953633 16 17 16 O 0.000000 17 H 2.588118 0.000000 Stoichiometry C6H7N2O2(1+) Framework group C1[X(C6H7N2O2)] Deg. of freedom 45 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 -0.240737 -0.233593 0.535303 2 6 0 0.579656 -1.469733 0.390885 3 6 0 1.874461 -1.407056 0.056195 4 6 0 2.481682 -0.138761 -0.260664 5 6 0 1.793554 1.036177 -0.247758 6 6 0 0.416621 1.057251 0.086517 7 7 0 -0.275034 2.169498 0.068305 8 1 0 -1.278324 2.150325 0.237258 9 1 0 0.156046 3.042225 -0.212365 10 1 0 2.276851 1.965539 -0.523804 11 1 0 3.528300 -0.125618 -0.543047 12 1 0 2.475409 -2.305093 0.002939 13 1 0 0.087483 -2.406461 0.613942 14 7 0 -1.662555 -0.416183 -0.083983 15 8 0 -1.916169 -1.485272 -0.574791 16 8 0 -2.414079 0.541406 0.020872 17 1 0 -0.472081 -0.108891 1.603311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1959805 1.2800210 0.8521935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 522.4375464116 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 312 RedAO= T EigKep= 1.80D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384805/Gau-5723.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. SCF Done: E(RB3LYP) = -492.577033613 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 312 NBasis= 312 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 312 NOA= 36 NOB= 36 NVA= 276 NVB= 276 **** Warning!!: The largest alpha MO coefficient is 0.13282735D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 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=1210583914. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.84D-14 1.85D-09 XBig12= 1.87D+02 9.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.84D-14 1.85D-09 XBig12= 8.22D+01 3.48D+00. 51 vectors produced by pass 2 Test12= 1.84D-14 1.85D-09 XBig12= 1.15D+00 1.36D-01. 51 vectors produced by pass 3 Test12= 1.84D-14 1.85D-09 XBig12= 4.81D-03 7.00D-03. 51 vectors produced by pass 4 Test12= 1.84D-14 1.85D-09 XBig12= 1.23D-05 2.99D-04. 51 vectors produced by pass 5 Test12= 1.84D-14 1.85D-09 XBig12= 1.99D-08 1.67D-05. 17 vectors produced by pass 6 Test12= 1.84D-14 1.85D-09 XBig12= 2.44D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 1.84D-14 1.85D-09 XBig12= 3.05D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 326 with 54 vectors. Isotropic polarizability for W= 0.000000 90.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34804 -19.34408 -14.73749 -14.57104 -10.47760 Alpha occ. eigenvalues -- -10.44951 -10.40244 -10.38636 -10.38238 -10.37060 Alpha occ. eigenvalues -- -1.42400 -1.25597 -1.17956 -1.06430 -0.99855 Alpha occ. eigenvalues -- -0.95323 -0.87932 -0.82967 -0.81684 -0.75658 Alpha occ. eigenvalues -- -0.75496 -0.73473 -0.72260 -0.70248 -0.68671 Alpha occ. eigenvalues -- -0.65395 -0.64392 -0.63309 -0.59589 -0.57520 Alpha occ. eigenvalues -- -0.55578 -0.53004 -0.50089 -0.49046 -0.48592 Alpha occ. eigenvalues -- -0.44205 Alpha virt. eigenvalues -- -0.30078 -0.25180 -0.20063 -0.15219 -0.13565 Alpha virt. eigenvalues -- -0.13152 -0.11720 -0.09852 -0.09202 -0.08740 Alpha virt. eigenvalues -- -0.08405 -0.07420 -0.06016 -0.05531 -0.04702 Alpha virt. eigenvalues -- -0.04094 -0.03103 -0.02381 -0.01545 -0.00736 Alpha virt. eigenvalues -- -0.00101 0.00455 0.00821 0.01156 0.01785 Alpha virt. eigenvalues -- 0.02110 0.03305 0.03872 0.04335 0.05123 Alpha virt. eigenvalues -- 0.05484 0.05505 0.05940 0.06935 0.07609 Alpha virt. eigenvalues -- 0.08082 0.08760 0.09011 0.09887 0.10263 Alpha virt. eigenvalues -- 0.10471 0.11123 0.12858 0.13434 0.13589 Alpha virt. eigenvalues -- 0.14784 0.15687 0.16311 0.16623 0.17016 Alpha virt. eigenvalues -- 0.18188 0.19714 0.20089 0.21171 0.21627 Alpha virt. eigenvalues -- 0.22002 0.25542 0.26878 0.28327 0.29779 Alpha virt. eigenvalues -- 0.30547 0.30995 0.32531 0.33897 0.34393 Alpha virt. eigenvalues -- 0.34859 0.35533 0.37188 0.37211 0.39001 Alpha virt. eigenvalues -- 0.40560 0.41725 0.43315 0.44035 0.44937 Alpha virt. eigenvalues -- 0.46548 0.47270 0.48108 0.48830 0.49984 Alpha virt. eigenvalues -- 0.50803 0.52494 0.52625 0.53138 0.55514 Alpha virt. eigenvalues -- 0.56866 0.58093 0.59627 0.60149 0.61087 Alpha virt. eigenvalues -- 0.61940 0.63087 0.64327 0.64819 0.65951 Alpha virt. eigenvalues -- 0.66601 0.69525 0.70657 0.72663 0.74717 Alpha virt. eigenvalues -- 0.75142 0.76301 0.81804 0.83146 0.85124 Alpha virt. eigenvalues -- 0.86397 0.88495 0.92388 0.92460 0.93530 Alpha virt. eigenvalues -- 0.95864 0.96534 0.98453 0.98777 1.00349 Alpha virt. eigenvalues -- 1.01486 1.02632 1.05538 1.06257 1.06866 Alpha virt. eigenvalues -- 1.07089 1.10409 1.11648 1.12412 1.13502 Alpha virt. eigenvalues -- 1.14152 1.14881 1.17320 1.21048 1.24636 Alpha virt. eigenvalues -- 1.25737 1.27397 1.29931 1.31356 1.33634 Alpha virt. eigenvalues -- 1.35205 1.36506 1.37671 1.38965 1.42253 Alpha virt. eigenvalues -- 1.44077 1.45129 1.47734 1.49854 1.52815 Alpha virt. eigenvalues -- 1.54721 1.55787 1.56557 1.61049 1.63233 Alpha virt. eigenvalues -- 1.64773 1.67624 1.73539 1.74123 1.74565 Alpha virt. eigenvalues -- 1.79711 1.80986 1.86190 1.88306 1.92907 Alpha virt. eigenvalues -- 1.95923 1.98402 2.02980 2.08041 2.09832 Alpha virt. eigenvalues -- 2.11708 2.17193 2.19227 2.22917 2.35518 Alpha virt. eigenvalues -- 2.37553 2.40904 2.42117 2.43415 2.44713 Alpha virt. eigenvalues -- 2.45455 2.51057 2.51833 2.56328 2.57601 Alpha virt. eigenvalues -- 2.58538 2.61042 2.62923 2.64792 2.66973 Alpha virt. eigenvalues -- 2.67577 2.69548 2.73425 2.76932 2.85528 Alpha virt. eigenvalues -- 2.89887 2.91719 2.96655 2.99288 3.01374 Alpha virt. eigenvalues -- 3.04732 3.06746 3.07877 3.10113 3.12240 Alpha virt. eigenvalues -- 3.15019 3.20659 3.22942 3.25168 3.27870 Alpha virt. eigenvalues -- 3.28232 3.30882 3.31409 3.36099 3.37026 Alpha virt. eigenvalues -- 3.41673 3.42596 3.43255 3.44491 3.46204 Alpha virt. eigenvalues -- 3.48156 3.51913 3.52479 3.57235 3.58550 Alpha virt. eigenvalues -- 3.60775 3.62909 3.63842 3.65410 3.71646 Alpha virt. eigenvalues -- 3.73169 3.74503 3.74891 3.82077 3.89890 Alpha virt. eigenvalues -- 4.02180 4.16925 4.21298 4.33273 4.38735 Alpha virt. eigenvalues -- 4.45007 4.55326 4.64050 4.66516 4.67610 Alpha virt. eigenvalues -- 4.72226 4.74923 4.80175 4.80374 4.83545 Alpha virt. eigenvalues -- 4.87468 4.89947 4.93496 4.96522 4.99826 Alpha virt. eigenvalues -- 5.13821 5.22902 5.27518 5.38698 5.77215 Alpha virt. eigenvalues -- 6.16279 6.56034 6.60894 6.64509 6.66221 Alpha virt. eigenvalues -- 6.76536 6.79816 6.86799 6.99805 7.08816 Alpha virt. eigenvalues -- 7.10286 23.50919 23.68357 23.72610 23.83410 Alpha virt. eigenvalues -- 23.91965 24.06880 35.35178 35.47908 49.75579 Alpha virt. eigenvalues -- 49.83880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.742916 -1.991591 0.236236 -1.356231 0.118848 -2.358440 2 C -1.991591 8.356384 -0.199810 0.869715 -2.497650 1.021890 3 C 0.236236 -0.199810 5.695822 -0.089151 1.017274 -0.996715 4 C -1.356231 0.869715 -0.089151 5.737279 -0.373553 0.829503 5 C 0.118848 -2.497650 1.017274 -0.373553 11.207805 -3.577907 6 C -2.358440 1.021890 -0.996715 0.829503 -3.577907 10.999672 7 N 0.153306 0.086110 0.008935 0.041828 -0.090088 -0.016363 8 H 0.009895 -0.033654 0.004382 -0.000710 0.064650 -0.049210 9 H 0.005362 0.000545 0.001555 -0.002192 0.048520 -0.078907 10 H -0.001868 -0.008503 0.028749 -0.025456 0.539891 -0.184458 11 H 0.007211 0.013581 -0.057330 0.411292 -0.056377 0.031013 12 H 0.024639 -0.052750 0.437009 -0.075168 0.025111 -0.005774 13 H -0.008675 0.370518 -0.019269 0.010954 0.011768 0.000438 14 N -0.423091 0.488837 -0.059028 0.090149 -0.262270 0.169225 15 O -0.170249 0.114258 0.042712 0.002989 0.008151 -0.016733 16 O 0.123961 -0.158954 0.023869 -0.030928 0.192357 -0.087928 17 H 0.490479 -0.047523 0.000563 -0.000783 -0.021257 -0.086371 7 8 9 10 11 12 1 C 0.153306 0.009895 0.005362 -0.001868 0.007211 0.024639 2 C 0.086110 -0.033654 0.000545 -0.008503 0.013581 -0.052750 3 C 0.008935 0.004382 0.001555 0.028749 -0.057330 0.437009 4 C 0.041828 -0.000710 -0.002192 -0.025456 0.411292 -0.075168 5 C -0.090088 0.064650 0.048520 0.539891 -0.056377 0.025111 6 C -0.016363 -0.049210 -0.078907 -0.184458 0.031013 -0.005774 7 N 6.517061 0.344549 0.363902 0.002453 -0.000623 0.000155 8 H 0.344549 0.321230 -0.003862 0.000010 0.000015 -0.000003 9 H 0.363902 -0.003862 0.361168 0.004694 -0.000032 -0.000005 10 H 0.002453 0.000010 0.004694 0.510899 -0.005582 -0.000222 11 H -0.000623 0.000015 -0.000032 -0.005582 0.500812 -0.003260 12 H 0.000155 -0.000003 -0.000005 -0.000222 -0.003260 0.507566 13 H -0.000405 0.000025 0.000020 0.000049 -0.000219 -0.005545 14 N 0.014278 -0.016527 -0.003654 -0.000155 -0.000068 -0.000151 15 O -0.004080 0.000603 -0.000078 0.000013 0.000009 0.000091 16 O -0.064398 0.045889 0.003145 -0.000006 -0.000009 0.000019 17 H 0.003511 0.000128 -0.000327 -0.000319 0.000033 -0.000236 13 14 15 16 17 1 C -0.008675 -0.423091 -0.170249 0.123961 0.490479 2 C 0.370518 0.488837 0.114258 -0.158954 -0.047523 3 C -0.019269 -0.059028 0.042712 0.023869 0.000563 4 C 0.010954 0.090149 0.002989 -0.030928 -0.000783 5 C 0.011768 -0.262270 0.008151 0.192357 -0.021257 6 C 0.000438 0.169225 -0.016733 -0.087928 -0.086371 7 N -0.000405 0.014278 -0.004080 -0.064398 0.003511 8 H 0.000025 -0.016527 0.000603 0.045889 0.000128 9 H 0.000020 -0.003654 -0.000078 0.003145 -0.000327 10 H 0.000049 -0.000155 0.000013 -0.000006 -0.000319 11 H -0.000219 -0.000068 0.000009 -0.000009 0.000033 12 H -0.005545 -0.000151 0.000091 0.000019 -0.000236 13 H 0.486271 -0.010242 -0.003743 0.000531 -0.001888 14 N -0.010242 6.038745 0.468731 0.298454 -0.006628 15 O -0.003743 0.468731 7.716197 -0.043243 0.000402 16 O 0.000531 0.298454 -0.043243 7.898209 -0.016005 17 H -0.001888 -0.006628 0.000402 -0.016005 0.470853 Mulliken charges: 1 1 C 0.397292 2 C -0.331403 3 C -0.075803 4 C -0.039537 5 C -0.355273 6 C 0.407065 7 N -0.360130 8 H 0.312590 9 H 0.300146 10 H 0.139811 11 H 0.159534 12 H 0.148525 13 H 0.169411 14 N 0.213395 15 O -0.116031 16 O -0.184962 17 H 0.215371 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612663 2 C -0.161992 3 C 0.072723 4 C 0.119997 5 C -0.215463 6 C 0.407065 7 N 0.252606 14 N 0.213395 15 O -0.116031 16 O -0.184962 APT charges: 1 1 C -0.056614 2 C 0.002228 3 C -0.138532 4 C 0.435501 5 C -0.394365 6 C 0.697694 7 N -0.660229 8 H 0.333316 9 H 0.289845 10 H 0.084494 11 H 0.100875 12 H 0.095425 13 H 0.115547 14 N 1.106584 15 O -0.528636 16 O -0.600140 17 H 0.117007 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060393 2 C 0.117775 3 C -0.043107 4 C 0.536376 5 C -0.309871 6 C 0.697694 7 N -0.037068 14 N 1.106584 15 O -0.528636 16 O -0.600140 Electronic spatial extent (au): = 1290.0003 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9980 Y= 3.3733 Z= 1.2571 Tot= 6.1595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0737 YY= -34.5719 ZZ= -54.3648 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2631 YY= 9.7649 ZZ= -10.0280 XY= -3.0516 XZ= -4.6398 YZ= -3.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.1995 YYY= 37.7360 ZZZ= 1.9467 XYY= 5.4452 XXY= -0.1023 XXZ= -5.3100 XZZ= -9.6622 YZZ= 0.5550 YYZ= -0.8892 XYZ= -0.1501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.6304 YYYY= -391.8240 ZZZZ= -90.7734 XXXY= -15.3001 XXXZ= -32.4109 YYYX= -15.8214 YYYZ= -19.1982 ZZZX= -0.2670 ZZZY= 2.7287 XXYY= -217.5847 XXZZ= -175.0875 YYZZ= -115.8218 XXYZ= -4.3113 YYXZ= -9.4749 ZZXY= 3.3169 N-N= 5.224375464116D+02 E-N=-2.181786710299D+03 KE= 4.907409702472D+02 Exact polarizability: 108.687 -8.386 108.614 -4.583 -0.472 53.506 Approx polarizability: 174.561 -26.710 205.826 -11.679 4.991 88.176 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 --- -5.6940 -0.0008 0.0001 0.0003 1.0271 4.4883 Low frequencies --- 51.5622 66.6380 198.6019 Diagonal vibrational polarizability: 19.7293566 16.8597165 27.7908214 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 -- 51.5604 66.6346 198.6019 Red. masses -- 7.6153 5.7151 4.3185 Frc consts -- 0.0119 0.0150 0.1004 IR Inten -- 0.1438 3.8316 1.7895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.12 0.01 -0.03 -0.11 0.00 -0.05 -0.15 2 6 0.02 -0.02 -0.25 0.00 -0.03 -0.18 0.06 -0.02 -0.06 3 6 0.04 0.03 -0.13 0.05 0.00 0.00 0.14 0.05 0.25 4 6 0.08 0.07 0.11 0.09 0.03 0.22 0.07 0.04 0.08 5 6 0.06 0.06 0.18 0.07 0.02 0.15 -0.04 -0.02 -0.24 6 6 0.02 0.01 0.02 0.00 -0.02 -0.10 -0.01 -0.03 -0.11 7 7 0.02 0.01 0.02 -0.04 -0.05 -0.30 0.04 0.00 0.18 8 1 -0.01 -0.01 -0.13 -0.06 -0.08 -0.37 0.05 0.00 0.28 9 1 0.06 0.03 0.15 -0.02 -0.05 -0.25 0.03 0.03 0.28 10 1 0.08 0.10 0.35 0.10 0.04 0.26 -0.10 -0.04 -0.40 11 1 0.11 0.12 0.23 0.15 0.07 0.41 0.10 0.07 0.18 12 1 0.04 0.03 -0.21 0.06 0.01 -0.00 0.22 0.09 0.48 13 1 -0.01 -0.05 -0.42 -0.03 -0.05 -0.33 0.06 -0.05 -0.13 14 7 -0.05 -0.03 0.00 -0.03 0.01 0.07 -0.06 -0.01 -0.05 15 8 -0.23 -0.16 0.40 -0.08 0.08 -0.07 -0.17 0.01 -0.02 16 8 0.07 0.09 -0.26 -0.06 -0.02 0.32 0.00 0.03 0.05 17 1 0.08 -0.14 -0.09 0.16 -0.04 -0.07 0.03 -0.06 -0.15 4 5 6 A A A Frequencies -- 264.3703 329.2840 385.7420 Red. masses -- 5.7509 5.0337 5.4255 Frc consts -- 0.2368 0.3216 0.4756 IR Inten -- 9.6201 2.4824 1.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.15 0.12 0.02 0.01 -0.00 -0.05 -0.06 -0.08 2 6 0.12 -0.10 0.09 -0.12 -0.06 -0.18 -0.01 -0.04 0.04 3 6 0.10 0.03 0.00 -0.09 -0.07 0.01 -0.03 -0.02 0.02 4 6 -0.01 0.08 -0.07 -0.08 -0.03 0.19 -0.16 0.01 -0.02 5 6 -0.09 0.01 0.02 -0.13 -0.04 -0.15 -0.15 0.01 0.09 6 6 -0.07 -0.12 0.09 -0.09 0.02 -0.09 -0.14 0.07 -0.01 7 7 -0.19 -0.21 -0.09 -0.14 -0.01 0.05 0.11 0.25 -0.06 8 1 -0.19 -0.31 -0.09 -0.12 -0.09 0.14 0.11 0.57 -0.12 9 1 -0.28 -0.22 -0.25 -0.22 0.03 0.03 0.44 0.13 0.06 10 1 -0.21 0.06 -0.03 -0.08 -0.08 -0.21 -0.11 0.01 0.14 11 1 -0.05 0.14 -0.19 -0.01 -0.00 0.45 -0.18 0.08 -0.09 12 1 0.19 0.08 -0.01 -0.09 -0.07 -0.06 0.04 0.02 0.03 13 1 0.24 -0.14 0.16 -0.26 -0.05 -0.43 -0.03 -0.02 0.08 14 7 0.05 0.06 0.01 0.16 0.06 0.09 0.10 -0.15 -0.02 15 8 -0.14 0.14 -0.05 0.24 0.04 0.08 -0.09 -0.10 -0.06 16 8 0.22 0.21 -0.06 0.14 0.06 -0.02 0.31 -0.02 0.11 17 1 -0.02 -0.20 0.12 0.21 -0.01 0.04 -0.07 -0.05 -0.08 7 8 9 A A A Frequencies -- 422.9655 447.3147 520.9328 Red. masses -- 2.9699 2.9042 4.8736 Frc consts -- 0.3130 0.3424 0.7792 IR Inten -- 4.7808 2.4126 10.4893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.21 0.04 0.05 -0.02 0.06 0.02 -0.08 2 6 0.03 0.01 0.01 -0.00 0.05 0.18 0.23 -0.06 0.08 3 6 0.00 0.05 -0.12 -0.09 -0.02 -0.16 0.21 -0.21 -0.11 4 6 0.08 0.08 0.14 0.03 0.00 0.10 0.00 -0.10 0.02 5 6 -0.08 -0.04 -0.13 0.07 0.04 -0.05 -0.14 -0.14 0.07 6 6 -0.04 -0.08 0.02 0.03 0.02 -0.17 -0.16 0.05 -0.10 7 7 0.15 0.03 -0.03 -0.07 -0.04 0.08 -0.08 0.15 0.02 8 1 0.18 0.32 0.16 -0.05 -0.23 0.20 -0.07 0.27 0.08 9 1 0.30 -0.12 -0.29 -0.25 0.06 0.12 0.00 0.12 0.07 10 1 -0.18 0.01 -0.14 0.19 0.06 0.21 0.01 -0.14 0.33 11 1 0.15 0.16 0.42 0.14 -0.02 0.49 0.05 0.17 0.23 12 1 -0.04 0.03 -0.35 -0.14 -0.04 -0.27 0.26 -0.19 -0.04 13 1 0.08 -0.05 -0.15 0.01 0.09 0.37 0.24 0.01 0.40 14 7 -0.07 -0.03 0.06 0.02 -0.05 -0.05 -0.05 0.08 0.02 15 8 -0.02 0.00 -0.05 -0.10 -0.03 -0.03 0.05 0.07 0.03 16 8 -0.03 -0.00 -0.05 0.09 -0.01 0.03 -0.14 0.04 -0.05 17 1 -0.08 -0.05 0.19 -0.06 0.27 -0.08 0.16 0.02 -0.06 10 11 12 A A A Frequencies -- 544.0771 608.5510 621.1118 Red. masses -- 3.4910 2.0993 5.7308 Frc consts -- 0.6089 0.4580 1.3026 IR Inten -- 16.8755 17.2495 5.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 0.14 0.01 -0.00 0.07 -0.20 0.12 -0.02 2 6 0.04 0.07 -0.06 0.00 0.00 0.00 0.02 0.38 -0.05 3 6 0.07 -0.11 0.02 0.01 0.01 0.04 0.06 0.07 -0.00 4 6 0.04 -0.10 0.06 0.02 -0.01 -0.03 0.23 -0.09 -0.06 5 6 0.03 -0.05 -0.06 0.04 0.01 0.03 -0.08 -0.27 0.08 6 6 0.05 0.19 0.16 -0.01 0.01 -0.11 -0.14 -0.11 -0.00 7 7 -0.12 0.11 -0.01 -0.02 0.01 -0.02 -0.05 -0.08 0.01 8 1 -0.13 -0.10 -0.02 -0.06 -0.07 -0.24 -0.05 -0.02 0.03 9 1 -0.37 0.13 -0.35 0.12 0.19 0.76 0.05 -0.06 0.22 10 1 0.10 -0.17 -0.39 0.04 -0.01 -0.05 -0.21 -0.19 0.12 11 1 -0.01 -0.10 -0.10 -0.02 -0.05 -0.17 0.20 0.04 -0.16 12 1 -0.05 -0.18 -0.19 -0.03 -0.02 -0.09 -0.28 -0.15 0.01 13 1 -0.16 0.10 -0.38 -0.05 -0.02 -0.22 -0.00 0.36 -0.22 14 7 -0.01 -0.07 -0.03 -0.05 -0.08 0.19 0.02 -0.02 -0.03 15 8 -0.14 -0.03 -0.06 -0.02 0.03 -0.08 0.04 -0.04 0.01 16 8 0.04 -0.06 -0.01 0.01 0.00 -0.08 0.10 0.04 0.06 17 1 -0.03 -0.09 0.12 0.28 0.19 0.11 -0.25 0.10 -0.03 13 14 15 A A A Frequencies -- 671.8509 722.6211 754.8557 Red. masses -- 1.6391 1.2327 1.6592 Frc consts -- 0.4359 0.3792 0.5570 IR Inten -- 1.2241 182.5581 18.4292 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.01 0.00 0.02 -0.07 -0.04 -0.03 2 6 0.03 -0.02 0.07 -0.01 0.00 -0.04 -0.03 -0.01 -0.05 3 6 0.01 -0.02 -0.03 -0.00 -0.00 0.01 -0.04 0.01 -0.09 4 6 -0.01 0.02 0.07 -0.00 -0.01 -0.02 0.07 -0.01 0.02 5 6 -0.03 0.00 -0.03 0.02 0.01 0.00 0.03 -0.02 -0.07 6 6 0.01 -0.00 0.06 0.01 0.02 0.03 0.02 0.05 0.12 7 7 -0.01 -0.03 -0.07 -0.04 -0.02 -0.11 -0.03 0.04 -0.02 8 1 -0.02 0.01 -0.15 0.14 0.20 0.88 -0.09 -0.07 -0.33 9 1 0.21 0.12 0.74 0.00 0.08 0.28 0.01 0.11 0.25 10 1 -0.12 -0.05 -0.37 0.07 0.02 0.12 0.00 -0.04 -0.19 11 1 -0.05 0.02 -0.08 0.02 -0.02 0.06 0.13 -0.02 0.23 12 1 -0.03 -0.03 -0.31 0.02 0.01 0.15 0.06 0.05 0.43 13 1 -0.04 -0.04 -0.16 0.01 0.02 0.09 0.21 0.02 0.60 14 7 0.04 0.06 -0.13 -0.02 -0.00 -0.00 -0.03 -0.03 0.05 15 8 -0.00 -0.00 0.05 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 16 8 -0.03 -0.01 0.04 0.01 0.00 -0.01 0.02 0.03 -0.00 17 1 -0.18 0.02 -0.04 0.00 -0.09 0.03 0.01 -0.20 0.00 16 17 18 A A A Frequencies -- 789.2445 833.2935 861.7990 Red. masses -- 3.5025 2.1922 3.2904 Frc consts -- 1.2854 0.8969 1.4398 IR Inten -- 20.5987 48.9121 38.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.01 -0.02 -0.02 0.15 0.05 0.04 0.07 2 6 0.00 0.17 -0.09 -0.03 -0.04 -0.04 0.04 0.05 -0.02 3 6 -0.01 -0.03 -0.04 -0.00 0.02 0.04 0.05 -0.07 0.04 4 6 -0.17 0.01 0.04 0.05 -0.01 -0.10 -0.13 -0.00 -0.04 5 6 -0.14 -0.01 0.01 -0.00 -0.03 -0.08 -0.03 0.04 -0.11 6 6 0.03 -0.07 0.06 -0.03 0.01 -0.02 0.05 0.00 0.04 7 7 0.08 -0.12 -0.01 -0.02 0.04 -0.00 0.02 -0.05 -0.01 8 1 0.06 -0.04 -0.14 -0.07 -0.01 -0.28 -0.02 -0.16 -0.32 9 1 0.23 -0.16 0.15 0.05 0.08 0.21 0.04 0.00 0.18 10 1 -0.15 -0.01 0.03 0.18 0.11 0.71 0.23 0.13 0.65 11 1 -0.14 0.14 0.19 0.16 0.02 0.30 -0.04 0.08 0.30 12 1 0.07 0.01 0.37 0.03 0.03 0.23 0.10 -0.04 0.03 13 1 -0.09 0.34 0.39 0.01 -0.08 -0.12 -0.09 0.07 -0.21 14 7 0.06 -0.01 0.02 0.13 0.05 -0.07 -0.19 -0.04 -0.06 15 8 -0.09 0.06 -0.01 -0.06 0.06 0.04 0.09 -0.16 -0.03 16 8 -0.01 -0.10 -0.04 -0.02 -0.10 -0.00 0.02 0.18 0.07 17 1 0.37 0.01 0.03 -0.13 -0.03 0.12 -0.09 0.01 0.04 19 20 21 A A A Frequencies -- 897.1190 954.1627 992.9216 Red. masses -- 3.2909 3.8973 2.5376 Frc consts -- 1.5605 2.0905 1.4740 IR Inten -- 4.5177 3.6119 10.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.25 0.33 -0.04 -0.05 0.03 -0.05 0.02 2 6 -0.04 -0.02 -0.14 -0.10 -0.07 0.06 0.06 0.02 -0.03 3 6 -0.00 -0.02 -0.04 -0.13 0.14 0.05 -0.01 0.25 0.01 4 6 0.01 0.00 0.01 0.19 0.01 -0.04 -0.14 -0.10 0.05 5 6 0.04 0.03 0.15 -0.03 -0.09 -0.01 -0.03 -0.16 0.02 6 6 -0.06 -0.03 -0.21 -0.08 -0.04 0.06 0.05 0.04 -0.04 7 7 -0.00 0.03 0.05 -0.10 0.06 0.01 0.03 0.03 -0.01 8 1 -0.02 0.03 -0.05 -0.11 0.41 -0.11 0.04 -0.26 0.05 9 1 -0.00 0.01 0.01 0.22 -0.11 -0.02 -0.23 0.17 0.04 10 1 -0.12 -0.09 -0.56 -0.14 0.03 0.21 0.25 -0.31 0.07 11 1 -0.03 -0.02 -0.17 0.19 -0.13 -0.08 -0.17 -0.24 0.01 12 1 0.13 0.04 0.47 -0.28 0.06 -0.16 0.06 0.34 -0.31 13 1 0.12 0.01 0.36 -0.19 -0.02 0.05 0.44 -0.15 0.07 14 7 -0.03 0.03 -0.15 -0.08 0.01 -0.05 -0.00 0.01 -0.02 15 8 0.01 -0.08 0.01 0.02 -0.05 -0.01 0.00 -0.01 0.00 16 8 0.00 0.05 0.05 -0.01 0.05 0.02 -0.01 0.01 0.00 17 1 -0.03 0.06 0.20 0.46 -0.05 -0.02 0.07 -0.14 0.04 22 23 24 A A A Frequencies -- 1010.8977 1035.6896 1042.0651 Red. masses -- 1.3490 1.4231 1.9516 Frc consts -- 0.8122 0.8994 1.2486 IR Inten -- 0.6568 1.6538 1.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.10 -0.00 2 6 0.02 -0.01 0.10 0.00 0.02 -0.01 0.07 0.13 0.02 3 6 -0.03 0.04 -0.10 0.02 0.01 0.08 -0.01 0.01 -0.03 4 6 -0.02 -0.02 -0.04 -0.04 -0.03 -0.14 -0.07 -0.07 0.05 5 6 -0.01 -0.04 0.05 0.03 0.03 0.07 0.12 0.09 -0.05 6 6 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.07 -0.04 -0.01 7 7 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.08 -0.01 0.03 8 1 0.01 -0.04 0.03 -0.02 0.06 -0.04 -0.10 0.49 -0.12 9 1 -0.05 0.03 -0.02 0.05 -0.03 -0.00 0.35 -0.25 -0.05 10 1 -0.06 -0.09 -0.19 -0.06 -0.05 -0.38 0.35 -0.02 -0.03 11 1 0.07 0.02 0.28 0.20 0.06 0.78 -0.10 -0.38 -0.05 12 1 0.21 0.16 0.60 -0.12 -0.06 -0.35 -0.04 -0.01 0.14 13 1 -0.14 -0.09 -0.60 0.02 0.03 0.06 0.08 0.08 -0.18 14 7 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.01 16 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 17 1 -0.01 0.10 -0.03 0.02 -0.09 0.00 -0.03 -0.34 0.02 25 26 27 A A A Frequencies -- 1105.5999 1202.0848 1210.4399 Red. masses -- 1.6096 1.2823 1.1054 Frc consts -- 1.1592 1.0917 0.9542 IR Inten -- 10.1490 30.2033 4.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.00 -0.09 -0.01 0.01 -0.04 0.04 0.00 2 6 -0.00 -0.10 -0.05 0.02 0.01 0.02 -0.02 -0.01 0.02 3 6 0.04 0.04 -0.00 -0.00 -0.01 -0.00 0.04 0.01 -0.01 4 6 -0.02 -0.03 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.04 -0.02 -0.01 -0.00 0.03 -0.01 0.01 0.01 -0.00 6 6 -0.02 -0.01 0.06 0.00 0.01 0.03 -0.02 -0.02 -0.01 7 7 -0.06 -0.05 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.00 8 1 -0.07 0.34 -0.04 0.01 0.00 0.04 0.01 -0.06 -0.01 9 1 0.29 -0.25 -0.05 -0.01 -0.01 -0.03 -0.06 0.05 0.02 10 1 0.16 -0.09 -0.04 -0.04 0.05 0.00 -0.20 0.13 0.03 11 1 -0.01 -0.14 0.05 0.00 -0.04 0.02 0.03 -0.40 0.04 12 1 0.30 0.22 -0.10 -0.16 -0.12 0.05 0.47 0.30 -0.18 13 1 0.11 -0.13 0.09 0.20 -0.10 -0.08 -0.45 0.22 0.09 14 7 -0.01 -0.01 0.01 0.05 0.03 -0.05 0.01 0.01 -0.01 15 8 -0.01 -0.01 -0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.00 16 8 0.02 -0.01 0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 17 1 -0.08 0.65 -0.07 0.88 0.23 0.20 0.21 -0.32 0.11 28 29 30 A A A Frequencies -- 1216.1923 1301.1280 1353.7313 Red. masses -- 1.1535 1.6863 5.6774 Frc consts -- 1.0052 1.6820 6.1301 IR Inten -- 27.7865 1.5510 113.9129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 -0.21 0.01 0.05 -0.01 -0.00 2 6 -0.04 -0.01 0.03 -0.02 0.07 -0.03 0.06 -0.03 -0.03 3 6 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.03 -0.00 4 6 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.01 0.03 -0.01 5 6 0.03 -0.06 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.01 6 6 -0.00 0.02 -0.01 -0.01 -0.04 0.05 -0.06 0.08 -0.00 7 7 -0.01 -0.02 0.01 0.01 0.05 -0.01 0.02 -0.04 0.00 8 1 -0.02 0.07 -0.01 0.01 -0.05 0.04 0.01 -0.13 0.10 9 1 0.10 -0.08 -0.01 -0.18 0.14 -0.02 0.26 -0.17 -0.03 10 1 0.51 -0.33 -0.08 0.08 -0.03 -0.01 0.10 -0.08 -0.02 11 1 -0.03 0.60 -0.07 -0.00 -0.07 0.02 0.03 -0.33 0.03 12 1 0.13 0.09 -0.06 0.17 0.09 -0.05 -0.22 -0.11 0.08 13 1 -0.32 0.14 0.06 -0.35 0.29 0.13 -0.26 0.18 0.09 14 7 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.36 -0.04 0.14 15 8 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.08 -0.20 -0.11 16 8 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.23 0.23 0.01 17 1 0.20 -0.18 0.08 -0.03 0.77 -0.11 -0.47 0.04 -0.12 31 32 33 A A A Frequencies -- 1380.6436 1433.8787 1463.9659 Red. masses -- 1.8256 2.0629 2.2037 Frc consts -- 2.0503 2.4989 2.7827 IR Inten -- 55.8972 14.5388 36.8251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.01 0.06 0.03 -0.02 -0.01 0.07 -0.00 2 6 -0.07 0.07 0.01 -0.04 0.08 0.01 0.09 -0.07 -0.02 3 6 0.00 -0.02 0.00 -0.10 -0.11 0.04 0.02 0.09 -0.02 4 6 -0.01 -0.08 0.01 0.00 0.02 -0.01 -0.10 -0.06 0.03 5 6 0.00 -0.04 0.00 0.11 -0.01 -0.03 0.18 -0.04 -0.04 6 6 0.18 0.05 -0.05 -0.15 -0.10 0.05 -0.03 -0.16 0.03 7 7 -0.07 -0.00 0.02 0.03 0.05 -0.01 -0.02 0.07 -0.00 8 1 -0.08 0.36 -0.04 0.03 -0.19 0.03 -0.03 0.17 -0.06 9 1 0.16 -0.13 -0.03 -0.18 0.17 0.02 -0.31 0.23 0.04 10 1 -0.54 0.27 0.11 0.04 0.03 -0.03 -0.36 0.26 0.04 11 1 -0.03 0.43 -0.05 -0.00 0.23 -0.02 -0.13 0.47 -0.02 12 1 0.31 0.20 -0.11 0.51 0.32 -0.17 -0.35 -0.15 0.11 13 1 0.17 -0.07 -0.03 0.53 -0.24 -0.14 -0.30 0.16 0.07 14 7 0.04 0.01 0.02 0.05 -0.03 0.01 0.02 0.02 0.02 15 8 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 16 8 -0.02 0.02 0.00 -0.03 0.03 -0.00 -0.01 0.01 -0.00 17 1 -0.06 0.00 -0.01 0.00 -0.03 -0.02 -0.04 -0.01 0.00 34 35 36 A A A Frequencies -- 1526.2416 1577.6041 1646.8995 Red. masses -- 2.3262 4.8882 6.7997 Frc consts -- 3.1926 7.1680 10.8662 IR Inten -- 67.5890 72.2774 507.3168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.01 -0.04 -0.01 0.01 0.02 -0.07 0.00 2 6 0.08 -0.02 -0.02 0.16 0.01 -0.04 0.12 0.00 -0.03 3 6 -0.06 0.02 0.01 -0.16 -0.13 0.06 -0.13 -0.02 0.04 4 6 -0.03 -0.03 0.01 -0.08 0.40 -0.03 0.04 -0.06 -0.00 5 6 0.12 -0.07 -0.02 0.10 -0.28 0.02 0.01 0.01 -0.00 6 6 -0.14 0.21 -0.00 0.14 0.01 -0.04 -0.15 0.20 -0.00 7 7 0.03 -0.06 0.00 -0.06 0.01 0.02 0.12 -0.17 0.01 8 1 0.03 -0.48 0.13 -0.09 0.42 -0.08 0.12 0.36 -0.18 9 1 0.48 -0.30 -0.06 -0.10 0.04 0.01 -0.49 0.14 0.07 10 1 -0.40 0.24 0.06 -0.25 -0.12 0.07 -0.04 0.05 0.00 11 1 -0.04 0.20 -0.02 -0.06 -0.58 0.10 0.04 0.13 -0.03 12 1 -0.02 0.06 -0.00 0.01 -0.02 0.00 0.11 0.17 -0.05 13 1 -0.13 0.11 0.02 -0.00 0.12 -0.02 -0.01 0.11 -0.00 14 7 -0.04 -0.07 -0.05 -0.01 -0.00 -0.00 -0.07 0.43 0.14 15 8 0.02 0.07 0.03 0.00 0.00 0.00 -0.05 -0.21 -0.10 16 8 0.00 0.00 0.00 0.01 -0.00 -0.00 0.10 -0.14 -0.02 17 1 0.06 0.09 0.00 0.03 -0.03 0.02 -0.14 0.07 -0.05 37 38 39 A A A Frequencies -- 1670.7881 1692.8960 3004.0235 Red. masses -- 2.1918 3.9255 1.0797 Frc consts -- 3.6050 6.6284 5.7409 IR Inten -- 15.6709 120.0729 23.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.05 0.02 0.01 0.02 -0.01 -0.08 2 6 0.09 -0.02 -0.02 0.27 -0.03 -0.07 0.00 -0.00 -0.00 3 6 -0.10 0.00 0.03 -0.27 -0.03 0.07 -0.00 -0.00 0.00 4 6 0.05 -0.07 -0.00 0.09 -0.10 -0.01 0.00 0.00 0.00 5 6 -0.05 0.05 0.01 -0.12 0.11 0.02 -0.00 0.00 -0.00 6 6 -0.01 0.07 -0.00 0.13 -0.13 -0.01 0.00 0.00 -0.00 7 7 0.06 -0.11 0.01 -0.08 0.12 -0.01 0.00 -0.00 0.00 8 1 0.04 0.67 -0.17 -0.06 -0.43 0.12 0.01 0.00 -0.00 9 1 -0.57 0.21 0.06 0.43 -0.15 -0.04 -0.00 -0.00 0.00 10 1 0.07 -0.01 -0.01 0.21 -0.07 -0.05 -0.00 -0.00 -0.00 11 1 0.05 0.11 -0.03 0.09 0.25 -0.06 -0.00 0.00 0.00 12 1 0.06 0.12 -0.02 0.14 0.29 -0.06 -0.00 0.00 -0.00 13 1 -0.07 0.09 0.01 -0.16 0.26 0.03 0.01 0.01 0.00 14 7 0.02 -0.16 -0.05 -0.02 0.03 0.01 -0.00 -0.00 -0.00 15 8 0.02 0.08 0.04 -0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 -0.04 0.05 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 17 1 0.04 0.01 0.01 -0.02 0.04 0.01 -0.22 0.11 0.96 40 41 42 A A A Frequencies -- 3181.2780 3192.2242 3203.9043 Red. masses -- 1.0893 1.0954 1.0903 Frc consts -- 6.4954 6.5766 6.5944 IR Inten -- 1.4208 2.3098 5.5582 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 0.01 -0.00 0.02 0.04 -0.01 3 6 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.04 -0.06 -0.00 4 6 -0.05 -0.00 0.01 -0.06 0.00 0.02 0.02 0.00 -0.01 5 6 0.03 0.05 -0.02 -0.02 -0.05 0.01 0.00 0.01 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.33 -0.63 0.19 0.29 0.57 -0.17 -0.04 -0.08 0.02 11 1 0.63 0.01 -0.17 0.67 0.00 -0.18 -0.27 -0.01 0.07 12 1 -0.07 0.10 0.01 -0.15 0.22 0.01 -0.46 0.68 0.04 13 1 -0.01 -0.03 0.01 -0.03 -0.06 0.01 -0.22 -0.42 0.10 14 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3218.1677 3467.4380 3610.7379 Red. masses -- 1.0977 1.0518 1.1008 Frc consts -- 6.6981 7.4510 8.4559 IR Inten -- 10.6176 254.0625 150.0137 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 -0.04 -0.07 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.05 0.03 0.00 -0.06 -0.06 0.02 8 1 -0.00 0.00 0.00 0.87 -0.01 -0.15 0.44 -0.01 -0.08 9 1 0.00 0.00 0.00 -0.19 -0.41 0.13 0.39 0.76 -0.25 10 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.07 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.27 0.39 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.40 0.75 -0.18 0.00 0.00 0.00 0.00 0.00 -0.00 14 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 139.05075 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 821.838434 1409.930964 2117.759783 X 0.999642 -0.024396 -0.011009 Y 0.024247 0.999615 -0.013457 Z 0.011333 0.013186 0.999849 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10539 0.06143 0.04090 Rotational constants (GHZ): 2.19598 1.28002 0.85219 Zero-point vibrational energy 345048.1 (Joules/Mol) 82.46847 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.18 95.87 285.74 380.37 473.77 (Kelvin) 555.00 608.55 643.59 749.51 782.81 875.57 893.64 966.64 1039.69 1086.07 1135.55 1198.92 1239.94 1290.75 1372.83 1428.59 1454.46 1490.13 1499.30 1590.71 1729.53 1741.55 1749.83 1872.03 1947.72 1986.44 2063.03 2106.32 2195.92 2269.82 2369.52 2403.89 2435.70 4322.12 4577.15 4592.90 4609.70 4630.23 4988.87 5195.05 Zero-point correction= 0.131422 (Hartree/Particle) Thermal correction to Energy= 0.139782 Thermal correction to Enthalpy= 0.140726 Thermal correction to Gibbs Free Energy= 0.097444 Sum of electronic and zero-point Energies= -492.445612 Sum of electronic and thermal Energies= -492.437251 Sum of electronic and thermal Enthalpies= -492.436307 Sum of electronic and thermal Free Energies= -492.479590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.715 32.011 91.095 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.701 Rotational 0.889 2.981 29.286 Vibrational 85.937 26.049 21.109 Vibration 1 0.596 1.977 4.757 Vibration 2 0.598 1.970 4.250 Vibration 3 0.637 1.842 2.146 Vibration 4 0.671 1.738 1.633 Vibration 5 0.712 1.617 1.264 Vibration 6 0.754 1.501 1.017 Vibration 7 0.785 1.420 0.882 Vibration 8 0.806 1.367 0.804 Vibration 9 0.876 1.204 0.608 Vibration 10 0.899 1.153 0.557 Vibration 11 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.150967D-44 -44.821119 -103.204441 Total V=0 0.425297D+16 15.628692 35.986393 Vib (Bot) 0.417725D-58 -58.379109 -134.422867 Vib (Bot) 1 0.400872D+01 0.603006 1.388472 Vib (Bot) 2 0.309651D+01 0.490872 1.130275 Vib (Bot) 3 0.100453D+01 0.001962 0.004518 Vib (Bot) 4 0.733105D+00 -0.134834 -0.310467 Vib (Bot) 5 0.567681D+00 -0.245896 -0.566196 Vib (Bot) 6 0.466830D+00 -0.330841 -0.761790 Vib (Bot) 7 0.414196D+00 -0.382795 -0.881417 Vib (Bot) 8 0.384204D+00 -0.415438 -0.956581 Vib (Bot) 9 0.309590D+00 -0.509213 -1.172507 Vib (Bot) 10 0.290075D+00 -0.537490 -1.237616 Vib (Bot) 11 0.243208D+00 -0.614021 -1.413836 Vib (V=0) 0.117680D+03 2.070702 4.767967 Vib (V=0) 1 0.453978D+01 0.657035 1.512879 Vib (V=0) 2 0.363662D+01 0.560698 1.291054 Vib (V=0) 3 0.162209D+01 0.210074 0.483713 Vib (V=0) 4 0.138738D+01 0.142195 0.327417 Vib (V=0) 5 0.125648D+01 0.099155 0.228314 Vib (V=0) 6 0.118405D+01 0.073372 0.168945 Vib (V=0) 7 0.114927D+01 0.060424 0.139131 Vib (V=0) 8 0.113057D+01 0.053296 0.122718 Vib (V=0) 9 0.108809D+01 0.036663 0.084421 Vib (V=0) 10 0.107805D+01 0.032639 0.075155 Vib (V=0) 11 0.105601D+01 0.023669 0.054500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.644487D+08 7.809214 17.981380 Rotational 0.560759D+06 5.748776 13.237046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060326 0.000085821 0.000058941 2 6 -0.000038240 -0.000002074 -0.000069818 3 6 0.000119598 0.000014848 -0.000001999 4 6 -0.000099350 -0.000002681 0.000064301 5 6 0.000011875 -0.000000964 -0.000038249 6 6 -0.000024807 -0.000016489 -0.000081230 7 7 -0.000059478 -0.000014464 0.000016965 8 1 0.000015185 0.000007123 0.000018879 9 1 0.000004341 0.000003171 0.000022958 10 1 0.000011029 -0.000008171 0.000012554 11 1 0.000010803 0.000005837 -0.000007380 12 1 -0.000010991 -0.000006692 0.000000583 13 1 0.000001426 -0.000007099 0.000013481 14 7 -0.000098911 -0.000178811 0.000153298 15 8 0.000044607 0.000063729 -0.000045770 16 8 0.000048183 0.000055614 -0.000112977 17 1 0.000004403 0.000001301 -0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178811 RMS 0.000055352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114904 RMS 0.000028884 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 --- 0.00170 0.00296 0.00999 0.01303 0.01753 Eigenvalues --- 0.01845 0.02007 0.02243 0.02463 0.02905 Eigenvalues --- 0.03171 0.03672 0.05160 0.05681 0.07630 Eigenvalues --- 0.11012 0.11315 0.11601 0.12321 0.12697 Eigenvalues --- 0.13571 0.14436 0.17488 0.18156 0.19000 Eigenvalues --- 0.19984 0.20564 0.25308 0.28773 0.31695 Eigenvalues --- 0.32510 0.34978 0.35772 0.35827 0.36098 Eigenvalues --- 0.36577 0.37095 0.43745 0.45730 0.49078 Eigenvalues --- 0.52256 0.55944 0.60321 0.61542 0.80330 Angle between quadratic step and forces= 61.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026347 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81686 -0.00003 0.00000 -0.00020 -0.00020 2.81666 R2 2.86579 -0.00005 0.00000 -0.00012 -0.00012 2.86567 R3 2.95089 0.00005 0.00000 0.00058 0.00058 2.95148 R4 2.07845 0.00000 0.00000 -0.00003 -0.00003 2.07842 R5 2.53002 0.00004 0.00000 0.00011 0.00011 2.53013 R6 2.04357 0.00000 0.00000 0.00002 0.00002 2.04359 R7 2.72389 -0.00008 0.00000 -0.00026 -0.00026 2.72363 R8 2.04444 0.00000 0.00000 0.00001 0.00001 2.04445 R9 2.57320 0.00004 0.00000 0.00010 0.00010 2.57329 R10 2.04869 0.00000 0.00000 0.00001 0.00001 2.04871 R11 2.67790 0.00001 0.00000 0.00004 0.00004 2.67794 R12 2.04710 0.00001 0.00000 0.00001 0.00001 2.04711 R13 2.47533 -0.00007 0.00000 -0.00011 -0.00011 2.47523 R14 1.92298 -0.00002 0.00000 -0.00007 -0.00007 1.92291 R15 1.91437 -0.00000 0.00000 -0.00001 -0.00001 1.91437 R16 2.27409 -0.00009 0.00000 -0.00023 -0.00023 2.27386 R17 2.30884 0.00011 0.00000 0.00019 0.00019 2.30903 A1 2.02488 0.00002 0.00000 0.00012 0.00012 2.02500 A2 1.94522 0.00003 0.00000 -0.00005 -0.00005 1.94517 A3 1.87954 -0.00000 0.00000 0.00024 0.00024 1.87978 A4 1.95719 -0.00006 0.00000 -0.00034 -0.00034 1.95685 A5 1.85670 0.00000 0.00000 0.00015 0.00015 1.85686 A6 1.77914 0.00001 0.00000 -0.00011 -0.00011 1.77903 A7 2.11492 -0.00001 0.00000 -0.00004 -0.00004 2.11488 A8 2.03517 0.00002 0.00000 0.00016 0.00016 2.03533 A9 2.13208 -0.00001 0.00000 -0.00012 -0.00012 2.13196 A10 2.09851 -0.00000 0.00000 -0.00002 -0.00002 2.09849 A11 2.10674 -0.00001 0.00000 -0.00012 -0.00012 2.10662 A12 2.07780 0.00001 0.00000 0.00014 0.00014 2.07794 A13 2.14630 0.00001 0.00000 0.00004 0.00004 2.14634 A14 2.06533 0.00001 0.00000 0.00012 0.00012 2.06545 A15 2.07131 -0.00002 0.00000 -0.00017 -0.00017 2.07115 A16 2.10146 -0.00001 0.00000 -0.00003 -0.00003 2.10143 A17 2.10876 -0.00001 0.00000 -0.00013 -0.00013 2.10863 A18 2.07243 0.00002 0.00000 0.00016 0.00016 2.07258 A19 2.06955 -0.00001 0.00000 -0.00008 -0.00008 2.06947 A20 2.09208 -0.00001 0.00000 0.00007 0.00007 2.09215 A21 2.12047 0.00002 0.00000 0.00002 0.00002 2.12049 A22 2.09705 0.00001 0.00000 0.00007 0.00007 2.09712 A23 2.10675 -0.00003 0.00000 -0.00022 -0.00022 2.10653 A24 2.07348 0.00002 0.00000 0.00016 0.00016 2.07364 A25 2.04600 0.00004 0.00000 0.00019 0.00019 2.04619 A26 2.02015 -0.00010 0.00000 -0.00041 -0.00041 2.01974 A27 2.21637 0.00006 0.00000 0.00021 0.00021 2.21659 D1 0.15116 0.00001 0.00000 0.00016 0.00016 0.15132 D2 -3.03792 0.00002 0.00000 0.00037 0.00037 -3.03755 D3 2.41953 -0.00002 0.00000 -0.00027 -0.00027 2.41926 D4 -0.76954 -0.00002 0.00000 -0.00006 -0.00006 -0.76961 D5 -1.92609 -0.00000 0.00000 -0.00029 -0.00029 -1.92638 D6 1.16801 0.00000 0.00000 -0.00008 -0.00008 1.16793 D7 -0.15456 -0.00001 0.00000 -0.00000 -0.00000 -0.15456 D8 3.03617 -0.00001 0.00000 -0.00001 -0.00001 3.03616 D9 -2.41718 -0.00001 0.00000 0.00029 0.00029 -2.41690 D10 0.77355 -0.00001 0.00000 0.00028 0.00028 0.77382 D11 1.93513 0.00000 0.00000 0.00049 0.00049 1.93562 D12 -1.15732 0.00000 0.00000 0.00048 0.00048 -1.15685 D13 0.00603 0.00001 0.00000 -0.00018 -0.00018 0.00585 D14 3.11124 -0.00000 0.00000 -0.00037 -0.00037 3.11087 D15 2.30925 0.00002 0.00000 -0.00036 -0.00036 2.30889 D16 -0.86872 0.00001 0.00000 -0.00055 -0.00055 -0.86928 D17 -1.99466 -0.00000 0.00000 -0.00038 -0.00038 -1.99504 D18 1.11055 -0.00001 0.00000 -0.00057 -0.00057 1.10998 D19 -0.07326 -0.00001 0.00000 -0.00005 -0.00005 -0.07331 D20 3.08651 -0.00000 0.00000 0.00011 0.00011 3.08662 D21 3.11848 -0.00001 0.00000 -0.00027 -0.00027 3.11821 D22 -0.00493 -0.00000 0.00000 -0.00011 -0.00011 -0.00504 D23 -0.00760 -0.00000 0.00000 -0.00023 -0.00023 -0.00783 D24 -3.12477 0.00000 0.00000 -0.00011 -0.00010 -3.12487 D25 3.11611 -0.00001 0.00000 -0.00039 -0.00039 3.11572 D26 -0.00106 -0.00000 0.00000 -0.00026 -0.00026 -0.00132 D27 -0.00025 0.00001 0.00000 0.00039 0.00039 0.00014 D28 -3.10589 0.00001 0.00000 0.00038 0.00038 -3.10551 D29 3.11684 0.00000 0.00000 0.00027 0.00027 3.11711 D30 0.01119 0.00000 0.00000 0.00026 0.00026 0.01145 D31 0.08472 -0.00000 0.00000 -0.00027 -0.00027 0.08446 D32 -3.10684 -0.00000 0.00000 -0.00026 -0.00026 -3.10710 D33 -3.09208 -0.00000 0.00000 -0.00027 -0.00027 -3.09234 D34 -0.00046 -0.00000 0.00000 -0.00026 -0.00026 -0.00071 D35 -0.13834 0.00000 0.00000 0.00009 0.00009 -0.13826 D36 3.12120 0.00000 0.00000 0.00000 0.00000 3.12120 D37 3.05386 0.00000 0.00000 0.00008 0.00008 3.05394 D38 0.03022 0.00000 0.00000 -0.00001 -0.00001 0.03021 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.303289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5165 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.5615 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3388 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0814 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4414 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3617 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0841 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4171 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3099 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0176 -DE/DX = 0.0 ! ! R15 R(7,9) 1.013 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2034 -DE/DX = -0.0001 ! ! R17 R(14,16) 1.2218 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 116.0171 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.4528 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.6899 -DE/DX = 0.0 ! ! A4 A(6,1,14) 112.1385 -DE/DX = -0.0001 ! ! A5 A(6,1,17) 106.3812 -DE/DX = 0.0 ! ! A6 A(14,1,17) 101.9371 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.176 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.6066 -DE/DX = 0.0 ! ! A9 A(3,2,13) 122.159 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2358 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.7072 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.049 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9737 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.3345 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.6775 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4045 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.823 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.7412 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.5767 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.8674 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.4942 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.1519 -DE/DX = 0.0 ! ! A23 A(6,7,9) 120.7081 -DE/DX = 0.0 ! ! A24 A(8,7,9) 118.8017 -DE/DX = 0.0 ! ! A25 A(1,14,15) 117.227 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.7461 -DE/DX = -0.0001 ! ! A27 A(15,14,16) 126.9888 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 8.6608 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0598 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 138.6289 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -44.0917 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -110.3571 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 66.9223 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.8554 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.9599 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -138.4944 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 44.321 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 110.8749 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -66.3098 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 0.3457 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) 178.261 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 132.3105 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -49.7743 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -114.2854 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 63.6299 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.1976 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 176.8442 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.6758 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.2823 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.4353 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.0359 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.54 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.0606 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0143 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -177.9546 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 178.5817 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 0.6414 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.8543 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -178.0089 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) -177.1629 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -0.0262 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -7.9263 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 178.8316 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 174.9732 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) 1.7312 -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 0.242334D+01 0.615951D+01 0.205459D+02 x 0.196943D+01 0.500578D+01 0.166975D+02 y 0.139371D+01 0.354246D+01 0.118164D+02 z 0.226913D+00 0.576756D+00 0.192385D+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 0.902690D+02 0.133765D+02 0.148834D+02 aniso 0.575812D+02 0.853266D+01 0.949386D+01 xx 0.959792D+02 0.142227D+02 0.158248D+02 yx 0.140466D+02 0.208149D+01 0.231597D+01 yy 0.581689D+02 0.861975D+01 0.959076D+01 zx -0.427483D+00 -0.633464D-01 -0.704824D-01 zy 0.529018D+01 0.783924D+00 0.872233D+00 zz 0.116659D+03 0.172871D+02 0.192345D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.16784030 -0.27741502 0.21606559 6 -2.21025277 -1.78520805 0.13902937 6 -2.86668208 -3.29485662 2.06024708 6 -1.18998901 -3.62279090 4.18173650 6 1.10189167 -2.46471199 4.34752565 6 1.94915837 -0.84940686 2.38689122 7 4.17638402 0.22752194 2.47039014 1 4.80488595 1.26360039 0.97728210 1 5.37222885 -0.11148894 3.92636346 1 2.33683691 -2.80663391 5.94396174 1 -1.76667050 -4.88208248 5.69129689 1 -4.64169244 -4.30889265 2.03178878 1 -3.40459019 -1.52764810 -1.49907697 7 1.54819221 -0.30502055 -2.39192733 8 0.56618395 -1.47517769 -4.07652914 8 3.48870152 0.94018747 -2.51282687 1 -0.35933507 1.72442775 0.40227881 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.242334D+01 0.615951D+01 0.205459D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.242334D+01 0.615951D+01 0.205459D+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 0.902690D+02 0.133765D+02 0.148834D+02 aniso 0.575812D+02 0.853266D+01 0.949386D+01 xx 0.101926D+03 0.151039D+02 0.168053D+02 yx 0.256344D+02 0.379862D+01 0.422654D+01 yy 0.715916D+02 0.106088D+02 0.118039D+02 zx 0.362301D+01 0.536875D+00 0.597354D+00 zy -0.129593D+02 -0.192037D+01 -0.213670D+01 zz 0.972896D+02 0.144168D+02 0.160409D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\0 3-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H7O2N2(+1) ortho-nitration arenium aniline\\1,1\C ,0.1908393655,-0.0746032938,0.022953825\C,0.0002684584,-0.1167948063,1 .5007377059\C,1.0303378956,0.0591100959,2.3376853681\C,2.3682964439,0. 2045169805,1.8215346287\C,2.6580572631,0.1641271447,0.4916571449\C,1.6 271401598,-0.0279323352,-0.4614703942\N,1.8863127033,-0.1086991548,-1. 7429226818\H,1.1416037248,-0.3228059517,-2.4025201678\H,2.839781436,-0 .0611767891,-2.081886331\H,3.6807868163,0.2444806304,0.1437239884\H,3. 1814238749,0.3295164709,2.5275944361\H,0.8753952564,0.077571279,3.4082 453038\H,-1.0127912549,-0.2501546479,1.8548171666\N,-0.6351879089,-1.1 906908563,-0.691503178\O,-1.3008492524,-1.9132352862,0.0034713205\O,-0 .5620712529,-1.2067041134,-1.9109930988\H,-0.2923065831,0.8402356564,- 0.3503459603\\Version=ES64L-G16RevC.01\State=1-A\HF=-492.5770336\RMSD= 2.903e-09\RMSF=5.535e-05\ZeroPoint=0.1314219\Thermal=0.1397822\ETot=-4 92.4372514\HTot=-492.4363072\GTot=-492.4795895\Dipole=1.9694263,1.3937 122,0.2269133\DipoleDeriv=-0.2487709,-0.1677751,0.0168457,-0.0516575,0 .0094619,-0.1049713,-0.0876892,-0.0119891,0.0694671,0.134283,-0.016437 3,-0.052944,-0.026752,-0.0970658,-0.0197598,0.302685,0.0391434,-0.0305 344,-0.5525349,-0.0476,0.1654154,-0.0788284,-0.0593519,0.0559471,-0.23 62169,-0.0394432,0.1962911,0.5987535,0.0394202,-0.3168044,0.0607259,0. 0603935,-0.0180892,-0.1736017,0.0236723,0.6473574,0.0026077,-0.0504232 ,-0.5163201,0.0381554,-0.1178034,-0.0993616,0.1913218,-0.0485571,-1.06 79006,0.3744094,0.0957261,0.4768651,-0.054115,0.1546987,0.09968,-0.270 7068,0.0059831,1.5639741,-0.2787204,-0.0220143,0.1503812,-0.0209865,-0 .3260481,0.0142994,0.2346133,-0.0328693,-1.3759172,0.3172306,0.083013, 0.1408509,0.0567463,0.299197,-0.0427237,0.0400398,0.0034084,0.3835193, 0.2711081,-0.0158443,-0.1652322,-0.002269,0.303605,-0.0211586,-0.09817 9,-0.0255686,0.2948205,0.0625968,-0.0125793,0.0136873,0.0014747,0.1576 011,0.0017242,0.0342842,-0.0103213,0.0332842,0.0740178,-0.0045147,-0.0 057756,-0.0111104,0.1137191,-0.0076131,-0.014037,-0.0011673,0.1148879, 0.0682716,-0.0141794,0.0105679,0.0003695,0.1535281,0.0039808,0.0080502 ,-0.0049719,0.0644739,0.1113929,0.0042345,-0.0221804,0.0139382,0.13565 32,0.0054246,-0.021162,-0.0029685,0.0995956,0.8704491,0.63514,-0.04444 09,0.7776503,0.9507283,0.0455701,0.0615547,-0.0476537,1.4985754,-0.499 6274,-0.3201467,0.1964157,-0.4313205,-0.5308165,0.1585312,0.0787406,0. 1035274,-0.5554626,-0.4240995,-0.1802328,-0.07524,-0.2011785,-0.363692 2,-0.0834825,-0.0149881,0.049984,-1.0126278,0.1186325,-0.0057866,0.027 9084,-0.0708424,0.1561921,0.0120024,-0.0347091,-0.0002085,0.0761961\Po lar=95.9792107,14.0465811,58.168949,-0.4274828,5.2901799,116.6589293\Q uadrupole=2.9833434,-9.3497723,6.3664289,-0.2198671,-2.9281875,0.12615 61\PG=C01 [X(C6H7N2O2)]\NImag=0\\0.44197815,-0.05661952,0.39195643,-0. 03568556,-0.07283968,0.50928951,-0.10090675,-0.00933112,0.02499672,0.7 9246104,-0.00714180,-0.07267671,0.01221215,0.09581320,0.16669382,0.030 43013,0.00802438,-0.19434495,0.08372190,0.02183889,0.60581027,0.002740 68,0.00703030,-0.01158387,-0.32500026,-0.04667005,-0.16724406,0.656993 77,-0.00117175,0.01201948,0.00007479,-0.04404512,-0.06527668,-0.032099 00,0.07155388,0.13634981,-0.02784921,-0.00526019,-0.02774170,-0.187210 31,-0.03597031,-0.27060064,0.07647099,0.03625356,0.77507818,0.00294458 ,-0.00278990,0.00110446,-0.05569662,-0.00631142,-0.01376838,-0.2301168 5,-0.01696428,0.07068108,0.62815869,0.00234549,-0.01074461,-0.00041960 ,-0.00864665,0.00453076,0.00087419,-0.01942696,-0.06741217,0.00542392, 0.05748851,0.16198389,-0.00298985,0.00328498,-0.00063111,-0.00211286,- 0.00122622,0.03278197,0.02418847,-0.00021457,-0.14529428,0.02990373,0. 03365047,0.75810729,-0.02156514,-0.00849999,-0.01713899,-0.00286254,0. 00051161,-0.00571251,0.00280178,0.00240141,0.04070305,-0.14584627,-0.0 0471337,0.08599929,0.68745518,-0.00138510,0.01157277,-0.00173317,-0.00 049837,0.00058117,-0.00115961,0.00091266,0.00798069,0.00407750,-0.0068 2888,-0.05748487,-0.00955589,0.05759248,0.12558835,0.00296382,0.001961 96,0.00905034,-0.01419337,-0.00120394,-0.01988944,0.05084144,0.0055562 5,-0.00378559,0.03819882,-0.01379898,-0.40177971,-0.07918710,0.0295413 2,0.72973614,-0.16120903,-0.00541731,0.03000597,0.00359643,0.00406625, 0.02139226,-0.01852379,-0.00225745,-0.00748380,0.03246350,0.00190084,- 0.02439966,-0.23091102,-0.02147163,-0.05990840,0.58211980,-0.00722029, -0.07185449,-0.00321303,0.00008318,0.00205355,0.00446395,-0.00374759,- 0.00634875,-0.00042824,0.00326508,-0.00064000,-0.00601881,-0.02636336, -0.07771955,-0.01566327,0.03917079,0.20206384,0.01306400,-0.00569490,- 0.10611891,0.04174537,-0.00111638,0.00185249,-0.01963839,-0.00222972,- 0.00418295,-0.00403308,-0.00522521,-0.06666603,-0.08383097,-0.01323623 ,-0.13567054,-0.01482776,0.05438204,0.78706933,-0.00845515,0.00403763, 0.03942972,-0.00727025,-0.00106753,-0.00176521,0.00059609,-0.00006234, 0.00134746,-0.00748528,-0.00153256,-0.00389996,0.01786105,-0.00203552, -0.03308388,-0.16373655,-0.00573791,0.06659238,0.84227819,0.00228947,0 .00227106,0.00018009,-0.00060633,0.00079326,0.00035970,0.00034227,-0.0 0003210,0.00019823,-0.00215947,0.00379764,-0.00054038,0.00125713,0.014 11739,-0.00961333,-0.00918607,-0.05606007,-0.03467918,0.09441335,0.090 60098,0.02614779,-0.00480724,-0.00915304,-0.00524047,0.00148961,-0.011 12170,0.01804952,0.00360675,0.00473139,-0.02276757,-0.00179099,0.02648 947,-0.01514382,-0.00844951,-0.08775951,0.07353344,-0.02527867,-0.4433 4399,-0.01806529,0.09657717,0.84203565,-0.00287090,0.00159687,-0.00116 772,0.00020880,-0.00095948,0.00262271,-0.00357034,-0.00087003,-0.00169 825,0.00523673,0.00028182,-0.00378321,0.00132569,-0.00148335,0.0106960 1,0.01694668,0.00129348,-0.00597289,-0.26043137,-0.05491002,-0.1598234 7,0.25317545,-0.00162668,-0.00433492,0.00093509,-0.00050628,-0.0006920 4,-0.00009959,-0.00034734,0.00071301,-0.00026957,0.00028080,0.00153929 ,-0.00041728,-0.00079282,0.00871978,0.00112730,0.00170655,-0.00144370, -0.00441166,-0.05772791,-0.03475641,-0.05650353,0.05629274,0.03500255, -0.00093133,0.00093469,0.00013794,-0.00024483,-0.00018835,0.00018281,- 0.00051165,-0.00027108,-0.00006945,-0.00060379,-0.00022338,-0.00153133 ,0.00468245,-0.00102819,-0.00034106,-0.02655202,-0.00711216,-0.0255135 5,-0.16263368,-0.05309861,-0.21668039,0.17703818,0.05763612,0.23232337 ,0.00294929,-0.00135179,-0.00018539,-0.00076434,0.00011167,-0.00133750 ,0.00181957,0.00046645,0.00057952,-0.00275360,-0.00019619,0.00257592,0 .00117898,0.00004568,-0.00694650,0.00095237,0.00129599,0.00877831,-0.4 0408430,-0.02412495,0.10863664,-0.00985565,0.00159776,0.01086270,0.412 38911,0.00143648,0.00708767,-0.00238830,0.00029842,0.00031872,0.000404 00,0.00013324,-0.00070887,0.00002584,-0.00002353,-0.00056456,0.0002153 4,0.00103564,-0.00565100,-0.00014921,0.00132007,0.00110147,0.00304041, -0.02101555,-0.02001131,-0.00400532,-0.00427546,-0.00083308,0.00382592 ,0.02299556,0.01720729,-0.00218159,-0.00061810,-0.00400748,0.00160261, 0.00006263,0.00041113,-0.00037542,-0.00001157,0.00000065,0.00010756,0. 00010778,-0.00012578,0.00161184,0.00093194,0.00181646,0.03733182,0.001 61922,-0.01136220,0.10634672,-0.00165358,-0.10892353,-0.01720920,0.002 00877,0.01514324,-0.12308901,-0.00023484,0.10764460,0.00009476,-0.0011 8730,-0.00306529,0.00031876,0.00004960,-0.00042090,0.00198343,-0.00055 255,0.00028058,-0.00071561,-0.00034259,0.00139157,-0.30969096,-0.02267 649,0.08393835,-0.01899608,-0.00146357,0.00779672,0.00205447,0.0005780 7,0.00118750,0.00002447,-0.00012021,-0.00019111,-0.00020418,-0.0002059 3,-0.00146160,0.32497678,-0.00149307,0.00459035,0.00043758,-0.00035061 ,-0.00087649,-0.00131641,0.00019219,0.00834309,-0.00089179,0.00088746, 0.00383193,0.00038095,-0.02198843,-0.03632136,0.00402557,-0.00286051,0 .00258598,0.00121320,0.00024317,-0.00200284,0.00060745,0.00007146,-0.0 0057166,0.00003160,-0.00002156,0.00051930,-0.00022702,0.02482136,0.025 69093,-0.00161323,-0.00142387,-0.00308142,-0.00017201,-0.00011682,-0.0 0049725,-0.00105069,-0.00079254,-0.00481376,0.03193248,0.00251734,-0.0 0740596,0.08414793,0.00497272,-0.08604547,-0.02345761,-0.00183648,0.00 777623,-0.00063702,0.00038552,0.00211203,0.00000556,-0.00004906,0.0000 6483,0.00020710,-0.00009537,-0.00046304,-0.08979046,-0.00452591,0.0908 2669,0.00033441,-0.00001020,0.00066938,-0.00456742,-0.00078408,0.00299 159,-0.01533718,-0.00343468,-0.01910308,-0.21946546,-0.02584796,-0.137 78493,0.01027307,0.00032115,0.00654701,-0.00000178,-0.00113105,0.00262 036,0.00065868,0.00034715,0.00034911,-0.00016982,0.00016166,0.00012238 ,0.00005893,-0.00009594,-0.00004360,0.00075718,0.00063366,0.00003932,0 .22714347,0.00026657,-0.00060566,0.00042632,-0.00077411,0.00321074,-0. 00053345,-0.00214201,0.00830944,-0.00175687,-0.02554222,-0.05298876,-0 .02169609,-0.00099220,0.00932063,-0.00011717,-0.00186467,0.01145887,-0 .00065775,0.00028439,-0.00159115,-0.00022576,0.00043132,-0.00144349,0. 00022723,-0.00007479,0.00077195,-0.00009671,0.00059685,-0.00512154,0.0 0029946,0.02958976,0.03124613,0.00021247,0.00007206,-0.00010018,0.0031 5799,0.00025506,-0.00067039,0.01021394,0.00114727,0.01215045,-0.135804 28,-0.02138365,-0.17976917,-0.02286119,-0.00368264,-0.01518043,0.00171 955,-0.00060547,-0.00548634,-0.00143690,-0.00024178,0.00011463,0.00006 732,0.00008580,-0.00036377,0.00000766,-0.00002901,0.00002857,-0.000122 85,0.00030682,0.00100922,0.14466619,0.02388647,0.18728141,-0.00313450, -0.00264611,-0.00162211,0.00695278,-0.00060734,-0.02725183,-0.06383245 ,-0.00150662,0.04120514,-0.00199108,0.00041367,0.03065617,-0.00479995, -0.00077143,0.00070425,-0.00113157,-0.00017881,-0.00092093,0.00042398, 0.00007632,0.00060008,-0.00023197,-0.00005667,0.00001683,0.00000960,-0 .00003256,-0.00012772,-0.00006557,0.00010810,0.00132913,0.00097743,0.0 0021051,-0.00034170,0.06565833,-0.00215433,0.01094786,-0.00182199,0.00 129771,0.00457662,-0.00376564,-0.00219735,-0.04023266,-0.00516789,-0.0 0042617,0.00234526,0.00398186,-0.00144058,0.00267611,-0.00021556,-0.00 026968,-0.00017794,0.00034947,0.00013644,-0.00024833,-0.00016344,0.000 08757,0.00002905,0.00001792,-0.00003098,0.00004005,-0.00002551,-0.0000 7754,0.00026757,0.00023390,0.00027588,-0.00123044,-0.00000362,0.003490 47,0.02741739,-0.00196744,-0.00108466,0.00054097,0.00249137,-0.0002696 7,-0.01465340,0.04098932,-0.00553877,-0.33904078,0.00025334,-0.0002332 5,-0.00462026,0.00096242,0.00007222,0.00140464,-0.00026609,-0.00003118 ,0.00014509,-0.00001334,0.00001419,0.00020298,-0.00003670,-0.00000145, -0.00000550,0.00002139,0.00000145,-0.00000061,-0.00012752,-0.00003010, -0.00018941,0.00004829,0.00006539,0.00060116,-0.04265234,0.00640544,0. 35522690,0.00182129,0.00029361,0.00051267,-0.31133439,-0.03427227,0.08 962095,-0.01541531,-0.00279241,0.00856587,-0.00164309,-0.00214210,-0.0 0296534,0.00019074,0.00018560,-0.00065087,0.00086651,-0.00058971,-0.00 069272,0.00034326,-0.00009868,-0.00053196,0.00010212,0.00006307,0.0000 7060,0.00002708,-0.00007691,-0.00006617,-0.00005398,0.00015877,0.00005 633,-0.00064704,0.00009267,0.00052497,0.00079247,0.00112116,0.00012919 ,0.32536434,-0.00128094,0.00123896,0.00082253,-0.03472383,-0.04152220, 0.01197180,-0.00275289,0.00896631,0.00176144,-0.00260863,0.01033776,-0 .00009322,-0.00049970,-0.00111913,-0.00080509,0.00112852,0.00022473,0. 00017289,-0.00022913,0.00092967,-0.00083530,0.00040381,-0.00043802,0.0 0016522,-0.00013078,0.00099361,-0.00008312,0.00004883,-0.00088984,0.00 000640,0.00000944,-0.00131122,0.00018371,0.00102458,-0.00628008,0.0002 4113,0.04011051,0.02878883,0.02767787,0.00267472,-0.00940372,0.0906272 3,0.01302854,-0.08898098,-0.02152112,-0.00302457,0.01199858,-0.0023392 4,-0.00078769,-0.00363138,0.00037265,0.00016317,0.00113730,-0.00344222 ,-0.00034268,-0.00619237,0.00217679,0.00008479,0.00036256,0.00014185,0 .00015751,0.00015281,0.00004088,-0.00010291,-0.00042422,0.00006023,-0. 00000211,0.00017171,-0.00095964,0.00004819,0.00043920,0.00011193,0.000 18503,0.00091915,-0.09351772,-0.01267106,0.09189392,-0.06608206,0.0152 7892,0.01659317,0.00625399,0.00527992,-0.01712335,0.00239903,-0.001337 87,0.00460118,-0.00102016,0.00095836,0.00011498,-0.00220309,0.00027353 ,0.00515037,-0.03152016,-0.02394518,-0.01107461,0.00229546,-0.00054918 ,-0.00504672,0.00191817,0.00019263,0.00380469,-0.00113149,0.00160003,- 0.00015379,-0.00024606,-0.00011686,-0.00066049,-0.00016432,-0.00026389 ,-0.00000279,0.00080514,-0.00054921,0.00042771,-0.00065302,0.00038261, 0.00299403,0.42571018,0.02747931,-0.05769598,0.01534053,0.00903118,0.0 0319333,-0.01663220,-0.00111229,-0.00234875,0.00535008,0.00189027,0.00 143252,-0.00292267,0.00569311,-0.00165296,0.00218535,-0.01838061,0.002 53229,0.01282270,0.00108612,0.00076713,-0.00515377,0.00301913,0.002030 33,0.00277424,-0.00070679,-0.00022066,-0.00003636,0.00092494,-0.000331 25,0.00103476,-0.00019263,-0.00000479,0.00000306,0.00105748,0.00012131 ,0.00075744,-0.00112942,0.00107120,0.00228408,0.21157673,0.47400008,0. 01995838,0.00625097,-0.06824902,-0.02276511,-0.02444256,-0.02580277,0. 01033538,0.00021128,-0.00227088,-0.00461913,-0.00121404,0.00355701,0.0 0172268,-0.00347330,-0.00702360,-0.01143798,0.01276765,0.03137207,-0.0 0610989,-0.00349489,-0.01903996,0.02078317,0.01040727,-0.00263900,-0.0 0199145,-0.00251714,-0.00219885,0.00078464,-0.00027693,0.00037220,0.00 005231,0.00037595,-0.00005734,-0.00092962,0.00128577,-0.00052808,0.000 75328,0.00097481,-0.00117227,-0.15335842,-0.11797181,0.85412590,-0.013 15591,-0.03541149,0.01158457,-0.00208415,-0.00092374,0.00378741,0.0011 4678,0.00044167,-0.00067455,-0.00107346,-0.00020832,0.00166269,-0.0014 8815,0.00020513,-0.00247842,0.00611333,-0.00309050,0.00016795,-0.00197 359,0.00024050,-0.00027116,0.00170832,0.00004013,-0.00019585,0.0003164 4,-0.00003981,-0.00021173,-0.00013667,0.00023425,-0.00021279,0.0001295 7,-0.00005839,-0.00000274,-0.00015817,-0.00009302,-0.00011178,-0.00018 445,-0.00093196,-0.00191658,-0.24756552,-0.19198296,0.14315351,0.24808 672,-0.04370317,-0.02439035,0.01216786,-0.00242286,-0.00208082,0.00212 287,0.00034462,0.00051396,-0.00018620,-0.00184970,-0.00038747,0.001976 88,-0.00300182,0.00078426,-0.00211852,0.00639151,-0.00734716,-0.004453 18,-0.00193117,-0.00027518,0.00076438,0.00129340,0.00062285,-0.0007637 4,0.00013513,0.00021379,-0.00040557,-0.00037911,0.00031798,-0.00055006 ,0.00009870,-0.00010621,0.00002070,-0.00011384,-0.00016103,-0.00014880 ,-0.00115096,-0.00162119,-0.00148701,-0.18966614,-0.28292523,0.1522400 8,0.24426979,0.29605670,0.00418793,0.00421253,0.01380391,0.00131590,-0 .00292510,-0.00285943,-0.00261783,-0.00122894,0.00071588,0.00243074,0. 00088460,-0.00218132,0.00056855,0.00045616,0.00410429,-0.00157699,-0.0 0144496,-0.00693199,0.00356729,0.00141431,0.00494755,-0.00748804,-0.00 329586,0.00006553,0.00052302,0.00071683,0.00081041,-0.00003417,-0.0000 5614,0.00010826,-0.00016485,-0.00002855,0.00004430,0.00009996,-0.00012 080,0.00020258,-0.00253158,-0.00148604,0.00093114,0.13583578,0.1442301 0,-0.25218994,-0.19571399,-0.20091612,0.32821277,0.01377360,-0.0055409 2,-0.01859499,-0.00231536,-0.00400219,0.00103847,0.00024208,0.00011503 ,-0.00111840,-0.00029918,-0.00028964,0.00043051,0.00020025,-0.00041599 ,-0.00246499,0.00122224,0.00169618,0.00629699,-0.01365481,-0.00639008, -0.00041379,-0.00309026,-0.00099222,-0.00481777,-0.00115949,-0.0008743 4,-0.00230518,0.00020207,-0.00010073,0.00011905,0.00006057,0.00006225, 0.00001257,-0.00029445,0.00042555,-0.00013769,0.00009927,0.00007056,-0 .00050551,-0.09557856,-0.02643786,0.00160377,0.01370390,-0.00847566,0. 06299619,0.08750674,-0.00486885,0.00680492,-0.02988874,-0.00660673,-0. 00385263,0.00036593,0.00126741,0.00019248,-0.00245113,0.00023897,-0.00 019468,0.00040102,-0.00076939,-0.00021624,-0.00022994,0.00189730,-0.00 033420,-0.00026434,-0.00737909,0.00018351,0.00191029,-0.00201988,-0.00 433991,-0.00256567,-0.00039687,-0.00011447,-0.00116050,-0.00003763,-0. 00003364,-0.00018145,0.00000745,0.00004240,0.00000409,-0.00059586,0.00 014028,-0.00026974,0.00014827,0.00006417,-0.00052946,-0.02466833,-0.10 626090,-0.03505668,-0.00957172,0.01993152,0.06214587,0.05218730,0.0843 8660,-0.01198881,-0.01646044,-0.04151680,-0.00379351,-0.00658646,0.003 41877,-0.00482880,-0.00016015,-0.00364438,0.00605910,0.00010383,-0.004 59840,0.00116020,0.00180948,0.00780005,0.00512687,-0.00194270,-0.01859 906,0.00665449,0.00368746,0.01463061,-0.01434055,-0.00663525,-0.000783 88,0.00140723,0.00088926,0.00164893,-0.00029947,0.00004580,-0.00008046 ,-0.00009044,-0.00016925,0.00002271,-0.00078083,0.00088061,-0.00009988 ,-0.00006609,0.00072082,0.00105812,0.01306911,-0.02637209,-0.51145741, 0.04276359,0.04104435,-0.08884690,-0.04094455,0.00767620,0.64151439,-0 .08925732,0.10056831,-0.03585274,0.00301028,-0.00309235,-0.00098168,0. 00107298,0.00001666,0.00070272,-0.00069686,-0.00004233,0.00101248,-0.0 0191964,-0.00196948,-0.00012654,-0.01825089,0.02666327,-0.00607072,0.0 0058011,-0.00151947,-0.00119984,-0.00042610,0.00183479,0.00008420,0.00 025169,-0.00217941,0.00022446,-0.00030282,-0.00041865,-0.00024260,-0.0 0004031,0.00017795,-0.00001021,0.00001999,0.00040409,-0.00001014,0.000 32420,-0.00002101,-0.00000143,0.00678247,-0.02181571,0.00206448,-0.003 38501,0.00016129,-0.00139792,-0.00061860,0.00116765,0.00089247,0.10285 583,0.09484819,-0.20618679,0.06970758,0.00198831,0.00102560,0.00518020 ,-0.00338008,-0.00102830,-0.00070839,0.00145310,0.00061806,-0.00120637 ,0.00057029,-0.00117605,-0.00048274,0.00412610,-0.00009486,-0.00001216 ,-0.00148240,0.00151675,0.00225789,-0.00025341,0.00019638,-0.00036175, 0.00038647,-0.00014989,-0.00017744,0.00002328,0.00000149,0.00012146,0. 00005170,0.00004310,-0.00001888,0.00012811,-0.00023102,0.00005035,0.00 007881,0.00056644,0.00032146,0.00555393,-0.03370768,0.00393359,-0.0031 1956,0.00085356,-0.00255787,-0.00103725,0.00360079,0.00146855,-0.09993 560,0.23415241,-0.03943537,0.08077281,-0.06847433,-0.01392662,0.025158 93,-0.01503649,-0.00171722,-0.00127899,-0.00323072,0.00326415,0.001514 66,-0.00270101,0.00194351,0.00029402,0.00242614,0.00424262,-0.00931521 ,0.00185273,0.00153032,0.00042027,0.00039526,0.00016522,-0.00067460,-0 .00014260,-0.00009053,0.00040306,0.00000172,0.00007376,0.00027746,0.00 013560,0.00004060,-0.00004739,-0.00006402,-0.00009639,-0.00205554,-0.0 0010554,0.00078858,-0.00104690,0.00074044,0.00482915,-0.01769344,0.003 20194,-0.00133012,0.00069206,-0.00093705,-0.00119469,0.00009427,-0.000 46641,0.04091303,-0.07751548,0.08240433\\-0.00006033,-0.00008582,-0.00 005894,0.00003824,0.00000207,0.00006982,-0.00011960,-0.00001485,0.0000 0200,0.00009935,0.00000268,-0.00006430,-0.00001187,0.00000096,0.000038 25,0.00002481,0.00001649,0.00008123,0.00005948,0.00001446,-0.00001697, -0.00001519,-0.00000712,-0.00001888,-0.00000434,-0.00000317,-0.0000229 6,-0.00001103,0.00000817,-0.00001255,-0.00001080,-0.00000584,0.0000073 8,0.00001099,0.00000669,-0.00000058,-0.00000143,0.00000710,-0.00001348 ,0.00009891,0.00017881,-0.00015330,-0.00004461,-0.00006373,0.00004577, -0.00004818,-0.00005561,0.00011298,-0.00000440,-0.00000130,0.00000454\ \\@ The archive entry for this job was punched. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 52 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 18.2 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 08:15:10 2026.