Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384802/Gau-31162.inp" -scrdir="/scratch/webmo-1704971/384802/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31163. 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) para-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 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 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 1.50773 B2 1.34202 B3 1.28363 B4 1.28363 B5 1.50773 B6 1.10423 B7 1.10406 B8 1.37726 B9 1.03729 B10 1.03729 B11 1.10406 B12 1.10423 B13 1.51144 B14 1.33823 B15 1.33823 B16 1.11568 A1 124.99519 A2 127.15365 A3 113.16173 A4 101.22167 A5 116.2648 A6 116.87924 A7 123.21668 A8 117.53263 A9 117.53263 A10 115.96517 A11 118.72798 A12 114.91564 A13 111.54792 A14 111.54792 A15 108.14421 D1 1.1601 D2 8.48473 D3 -9.19241 D4 -172.0902 D5 178.31017 D6 -178.61548 D7 -152.61055 D8 -19.58239 D9 -172.04081 D10 179.84845 D11 115.26057 D12 35.04814 D13 -151.94411 D14 -122.71484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.5077 estimate D2E/DX2 ! ! R3 R(1,14) 1.5114 estimate D2E/DX2 ! ! R4 R(1,17) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.342 estimate D2E/DX2 ! ! R6 R(2,13) 1.1042 estimate D2E/DX2 ! ! R7 R(3,4) 1.2836 estimate D2E/DX2 ! ! R8 R(3,12) 1.1041 estimate D2E/DX2 ! ! R9 R(4,5) 1.2836 estimate D2E/DX2 ! ! R10 R(4,9) 1.3773 estimate D2E/DX2 ! ! R11 R(5,6) 1.342 estimate D2E/DX2 ! ! R12 R(5,8) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.1042 estimate D2E/DX2 ! ! R14 R(9,10) 1.0373 estimate D2E/DX2 ! ! R15 R(9,11) 1.0373 estimate D2E/DX2 ! ! R16 R(14,15) 1.3382 estimate D2E/DX2 ! ! R17 R(14,16) 1.3382 estimate D2E/DX2 ! ! A1 A(2,1,6) 101.2217 estimate D2E/DX2 ! ! A2 A(2,1,14) 114.9156 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.1442 estimate D2E/DX2 ! ! A4 A(6,1,14) 114.9156 estimate D2E/DX2 ! ! A5 A(6,1,17) 108.1442 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.0155 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9952 estimate D2E/DX2 ! ! A8 A(1,2,13) 116.2648 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.728 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.1537 estimate D2E/DX2 ! ! A11 A(2,3,12) 116.8792 estimate D2E/DX2 ! ! A12 A(4,3,12) 115.9652 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.1617 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.2167 estimate D2E/DX2 ! ! A15 A(5,4,9) 123.2167 estimate D2E/DX2 ! ! A16 A(4,5,6) 127.1537 estimate D2E/DX2 ! ! A17 A(4,5,8) 115.9652 estimate D2E/DX2 ! ! A18 A(6,5,8) 116.8792 estimate D2E/DX2 ! ! A19 A(1,6,5) 124.9952 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.2648 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.728 estimate D2E/DX2 ! ! A22 A(4,9,10) 117.5326 estimate D2E/DX2 ! ! A23 A(4,9,11) 117.5326 estimate D2E/DX2 ! ! A24 A(10,9,11) 108.8368 estimate D2E/DX2 ! ! A25 A(1,14,15) 111.5479 estimate D2E/DX2 ! ! A26 A(1,14,16) 111.5479 estimate D2E/DX2 ! ! A27 A(15,14,16) 136.3673 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.1924 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 172.0902 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 115.2606 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -63.4568 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -122.7148 estimate D2E/DX2 ! ! D6 D(17,1,2,13) 58.5678 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 9.1924 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.0902 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -115.2606 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 63.4568 estimate D2E/DX2 ! ! D11 D(17,1,6,5) 122.7148 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -58.5678 estimate D2E/DX2 ! ! D13 D(2,1,14,15) 35.0481 estimate D2E/DX2 ! ! D14 D(2,1,14,16) -151.9441 estimate D2E/DX2 ! ! D15 D(6,1,14,15) 151.9441 estimate D2E/DX2 ! ! D16 D(6,1,14,16) -35.0481 estimate D2E/DX2 ! ! D17 D(17,1,14,15) -86.5039 estimate D2E/DX2 ! ! D18 D(17,1,14,16) 86.5039 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 1.1601 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -178.3102 estimate D2E/DX2 ! ! D21 D(13,2,3,4) 179.8485 estimate D2E/DX2 ! ! D22 D(13,2,3,12) 0.3782 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 8.4847 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -178.6155 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -172.0408 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 0.859 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -8.4847 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 172.0408 estimate D2E/DX2 ! ! D29 D(9,4,5,6) 178.6155 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -0.859 estimate D2E/DX2 ! ! D31 D(3,4,9,10) -152.6106 estimate D2E/DX2 ! ! D32 D(3,4,9,11) -19.5824 estimate D2E/DX2 ! ! D33 D(5,4,9,10) 19.5824 estimate D2E/DX2 ! ! D34 D(5,4,9,11) 152.6106 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -1.1601 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -179.8485 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 178.3102 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -0.3782 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 1.507734 3 6 0 1.099379 0.000000 2.277390 4 6 0 2.321090 0.020713 1.884071 5 6 0 2.441704 0.217227 0.621320 6 6 0 1.459916 0.236256 -0.293413 7 1 0 1.722875 0.416853 -1.350565 8 1 0 3.469902 0.379763 0.253448 9 7 0 3.392676 -0.009031 2.748741 10 1 0 4.277008 0.430729 2.431657 11 1 0 3.220066 0.259685 3.735641 12 1 0 0.943758 -0.029040 3.370038 13 1 0 -0.989983 -0.022165 1.996380 14 7 0 -0.584956 -1.239692 -0.636745 15 8 0 -1.604810 -1.726040 0.080355 16 8 0 -0.048259 -1.474145 -1.840015 17 1 0 -0.572995 0.892023 -0.347433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507734 0.000000 3 C 2.528862 1.342016 0.000000 4 C 2.989584 2.351493 1.283630 0.000000 5 C 2.528862 2.606690 2.142800 1.283630 0.000000 6 C 1.507734 2.330515 2.606690 2.351493 1.342016 7 H 2.228473 3.363323 3.704669 3.313255 2.108292 8 H 3.499811 3.709134 3.140054 2.026726 1.104056 9 N 4.366453 3.612538 2.341252 1.377256 2.341252 10 H 4.938752 4.396812 3.210397 2.072094 2.586744 11 H 4.938752 3.924262 2.586744 2.072094 3.210397 12 H 3.499811 2.087989 1.104056 2.026726 3.140054 13 H 2.228473 1.104234 2.108292 3.313255 3.704669 14 N 1.511441 2.545152 3.586922 4.048240 3.586922 15 O 2.358195 2.755366 3.888293 4.660175 4.521416 16 O 2.358195 3.658258 4.521416 4.660175 3.888293 17 H 1.115679 2.136744 3.237629 3.756930 3.237629 6 7 8 9 10 6 C 0.000000 7 H 1.104234 0.000000 8 H 2.087989 2.371990 0.000000 9 N 3.612538 4.446788 2.526581 0.000000 10 H 3.924262 4.563878 2.323491 1.037291 0.000000 11 H 4.396812 5.304316 3.493208 1.037291 1.687233 12 H 3.709134 4.805199 4.032575 2.526581 3.493208 13 H 3.363323 4.330633 4.805199 4.446788 5.304316 14 N 2.545152 2.929124 4.456114 5.366340 5.986993 15 O 3.658258 4.208683 5.497006 5.919736 6.691491 16 O 2.755366 2.636731 4.494110 5.919736 6.370530 17 H 2.136744 2.550114 4.119282 5.111237 5.608802 11 12 13 14 15 11 H 0.000000 12 H 2.323491 0.000000 13 H 4.563878 2.371990 0.000000 14 N 5.986993 4.456114 2.929124 0.000000 15 O 6.370530 4.494110 2.636731 1.338234 0.000000 16 O 6.691491 5.497006 4.208683 1.338234 2.484778 17 H 5.608802 4.119282 2.550114 2.151291 2.846384 16 17 16 O 0.000000 17 H 2.846384 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394012 1.070740 -0.000000 2 6 0 0.519532 0.122225 1.165258 3 6 0 0.519532 -1.216504 1.071400 4 6 0 0.436190 -1.918546 0.000000 5 6 0 0.519532 -1.216504 -1.071400 6 6 0 0.519532 0.122225 -1.165258 7 1 0 0.595859 0.584166 -2.165317 8 1 0 0.590675 -1.783132 -2.016287 9 7 0 0.416129 -3.295656 0.000000 10 1 0 0.775674 -3.780437 -0.843617 11 1 0 0.775674 -3.780437 0.843617 12 1 0 0.590675 -1.783132 2.016287 13 1 0 0.595859 0.584166 2.165317 14 7 0 -0.858178 1.917187 -0.000000 15 8 0 -1.222870 2.255328 1.242389 16 8 0 -1.222870 2.255328 -1.242389 17 1 0 1.285889 1.741035 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639921 0.8708177 0.7456057 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 509.2578603734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.43D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 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. Initial guess 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 of the initial guess is 1-A'. 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) = -492.464561360 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") 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 -- -19.35273 -19.35271 -14.72634 -14.56645 -10.44404 Alpha occ. eigenvalues -- -10.44366 -10.41299 -10.41298 -10.37455 -10.37452 Alpha occ. eigenvalues -- -1.32003 -1.18618 -1.17029 -1.08658 -1.00455 Alpha occ. eigenvalues -- -0.97472 -0.89768 -0.84441 -0.81440 -0.76430 Alpha occ. eigenvalues -- -0.72522 -0.72286 -0.70860 -0.67892 -0.65674 Alpha occ. eigenvalues -- -0.65194 -0.64249 -0.62321 -0.61711 -0.58881 Alpha occ. eigenvalues -- -0.53424 -0.50201 -0.49132 -0.48288 -0.47178 Alpha occ. eigenvalues -- -0.46748 Alpha virt. eigenvalues -- -0.32646 -0.28709 -0.20886 -0.16234 -0.14033 Alpha virt. eigenvalues -- -0.12567 -0.11843 -0.11387 -0.09659 -0.09172 Alpha virt. eigenvalues -- -0.09011 -0.07733 -0.06522 -0.06466 -0.04873 Alpha virt. eigenvalues -- -0.03626 -0.02565 -0.02143 -0.01728 -0.01276 Alpha virt. eigenvalues -- -0.01124 -0.00652 0.00013 0.00484 0.00719 Alpha virt. eigenvalues -- 0.01844 0.02770 0.03191 0.03960 0.04889 Alpha virt. eigenvalues -- 0.04923 0.05603 0.05787 0.06442 0.07183 Alpha virt. eigenvalues -- 0.07489 0.07712 0.07930 0.08569 0.10138 Alpha virt. eigenvalues -- 0.11365 0.11893 0.12054 0.12945 0.13203 Alpha virt. eigenvalues -- 0.13609 0.13723 0.14023 0.15714 0.17107 Alpha virt. eigenvalues -- 0.18056 0.18218 0.19297 0.19716 0.20063 Alpha virt. eigenvalues -- 0.22254 0.22738 0.25913 0.27162 0.29443 Alpha virt. eigenvalues -- 0.31213 0.32436 0.33027 0.34120 0.34194 Alpha virt. eigenvalues -- 0.35629 0.36611 0.37377 0.37645 0.38529 Alpha virt. eigenvalues -- 0.39741 0.41461 0.41570 0.42452 0.44199 Alpha virt. eigenvalues -- 0.45974 0.46154 0.48067 0.48075 0.48794 Alpha virt. eigenvalues -- 0.49010 0.50847 0.51157 0.54712 0.55948 Alpha virt. eigenvalues -- 0.57290 0.59345 0.60440 0.61073 0.61140 Alpha virt. eigenvalues -- 0.63312 0.64048 0.64500 0.65962 0.66223 Alpha virt. eigenvalues -- 0.68106 0.68447 0.70090 0.70536 0.72076 Alpha virt. eigenvalues -- 0.74923 0.76869 0.80940 0.87101 0.87875 Alpha virt. eigenvalues -- 0.88020 0.88539 0.91470 0.92873 0.94527 Alpha virt. eigenvalues -- 0.95960 0.97003 0.97468 0.98505 0.99071 Alpha virt. eigenvalues -- 1.04304 1.04932 1.06759 1.07089 1.08435 Alpha virt. eigenvalues -- 1.12168 1.12591 1.13932 1.15525 1.15772 Alpha virt. eigenvalues -- 1.16988 1.18162 1.19628 1.21781 1.22835 Alpha virt. eigenvalues -- 1.26585 1.27210 1.29212 1.32686 1.34127 Alpha virt. eigenvalues -- 1.35638 1.36606 1.37088 1.41706 1.45082 Alpha virt. eigenvalues -- 1.45924 1.47732 1.47739 1.49280 1.52399 Alpha virt. eigenvalues -- 1.54804 1.55041 1.60825 1.61295 1.63005 Alpha virt. eigenvalues -- 1.63651 1.66163 1.67739 1.68034 1.69706 Alpha virt. eigenvalues -- 1.76827 1.78695 1.79792 1.85068 1.87577 Alpha virt. eigenvalues -- 1.92656 1.98692 2.03886 2.05893 2.08077 Alpha virt. eigenvalues -- 2.12127 2.14542 2.16312 2.23032 2.24088 Alpha virt. eigenvalues -- 2.29053 2.30240 2.30979 2.32812 2.34502 Alpha virt. eigenvalues -- 2.41689 2.41973 2.46880 2.55146 2.55376 Alpha virt. eigenvalues -- 2.57354 2.58859 2.62833 2.67263 2.69303 Alpha virt. eigenvalues -- 2.69661 2.70839 2.72440 2.73533 2.83643 Alpha virt. eigenvalues -- 2.87534 2.88565 2.93061 2.94319 2.97250 Alpha virt. eigenvalues -- 2.99849 3.06346 3.06784 3.10391 3.13439 Alpha virt. eigenvalues -- 3.16867 3.20710 3.24518 3.26820 3.27792 Alpha virt. eigenvalues -- 3.29338 3.32531 3.36820 3.40295 3.40578 Alpha virt. eigenvalues -- 3.41285 3.41755 3.41941 3.47625 3.47676 Alpha virt. eigenvalues -- 3.51016 3.53741 3.54099 3.56266 3.59782 Alpha virt. eigenvalues -- 3.61310 3.64480 3.65712 3.69273 3.71225 Alpha virt. eigenvalues -- 3.74086 3.79092 3.82095 3.85965 3.88119 Alpha virt. eigenvalues -- 4.05029 4.12989 4.21852 4.31437 4.41048 Alpha virt. eigenvalues -- 4.54681 4.59679 4.62106 4.73519 4.75180 Alpha virt. eigenvalues -- 4.77134 4.79561 4.80862 4.83019 4.83585 Alpha virt. eigenvalues -- 4.84777 4.86897 4.91037 4.92288 5.10425 Alpha virt. eigenvalues -- 5.14809 5.23237 5.23591 5.24386 5.48848 Alpha virt. eigenvalues -- 5.78623 6.54134 6.60031 6.60235 6.63077 Alpha virt. eigenvalues -- 6.74553 6.74794 6.75779 6.94627 7.09199 Alpha virt. eigenvalues -- 7.14076 23.41409 23.70664 23.79928 24.04790 Alpha virt. eigenvalues -- 24.08416 24.23933 35.19890 35.47263 49.73562 Alpha virt. eigenvalues -- 49.76069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.236254 -0.890116 0.496046 -1.745639 0.496046 -0.890116 2 C -0.890116 6.741151 -0.242354 0.591962 -0.600762 0.078727 3 C 0.496046 -0.242354 6.975803 -0.989367 -0.117313 -0.600762 4 C -1.745639 0.591962 -0.989367 8.225753 -0.989367 0.591962 5 C 0.496046 -0.600762 -0.117313 -0.989367 6.975803 -0.242354 6 C -0.890116 0.078727 -0.600762 0.591962 -0.242354 6.741151 7 H -0.055536 0.027302 -0.001531 0.052012 -0.056330 0.386752 8 H 0.040582 -0.038046 -0.012977 -0.222557 0.548168 0.028221 9 N -0.009972 0.063059 -0.054816 0.250078 -0.054816 0.063059 10 H 0.002408 -0.012508 0.008157 -0.063238 0.033276 0.017791 11 H 0.002408 0.017791 0.033276 -0.063238 0.008157 -0.012508 12 H 0.040582 0.028221 0.548168 -0.222557 -0.012977 -0.038046 13 H -0.055536 0.386752 -0.056330 0.052012 -0.001531 0.027302 14 N 0.218780 -0.041046 -0.015843 0.060254 -0.015843 -0.041046 15 O -0.143746 0.031060 0.094704 -0.010505 -0.003905 0.017357 16 O -0.143746 0.017357 -0.003905 -0.010505 0.094704 0.031060 17 H 0.387603 -0.032003 0.010100 -0.009208 0.010100 -0.032003 7 8 9 10 11 12 1 C -0.055536 0.040582 -0.009972 0.002408 0.002408 0.040582 2 C 0.027302 -0.038046 0.063059 -0.012508 0.017791 0.028221 3 C -0.001531 -0.012977 -0.054816 0.008157 0.033276 0.548168 4 C 0.052012 -0.222557 0.250078 -0.063238 -0.063238 -0.222557 5 C -0.056330 0.548168 -0.054816 0.033276 0.008157 -0.012977 6 C 0.386752 0.028221 0.063059 0.017791 -0.012508 -0.038046 7 H 0.486883 -0.008907 -0.000637 -0.000031 0.000017 0.000071 8 H -0.008907 0.544724 -0.006977 0.006683 0.000060 -0.000497 9 N -0.000637 -0.006977 6.441081 0.358725 0.358725 -0.006977 10 H -0.000031 0.006683 0.358725 0.391830 -0.027743 0.000060 11 H 0.000017 0.000060 0.358725 -0.027743 0.391830 0.006683 12 H 0.000071 -0.000497 -0.006977 0.000060 0.006683 0.544724 13 H -0.000277 0.000071 -0.000637 0.000017 -0.000031 -0.008907 14 N -0.004376 -0.000611 0.000227 -0.000037 -0.000037 -0.000611 15 O -0.000608 0.000071 0.000020 0.000004 -0.000000 -0.000098 16 O 0.000243 -0.000098 0.000020 -0.000000 0.000004 0.000071 17 H -0.001954 -0.000268 0.000809 -0.000009 -0.000009 -0.000268 13 14 15 16 17 1 C -0.055536 0.218780 -0.143746 -0.143746 0.387603 2 C 0.386752 -0.041046 0.031060 0.017357 -0.032003 3 C -0.056330 -0.015843 0.094704 -0.003905 0.010100 4 C 0.052012 0.060254 -0.010505 -0.010505 -0.009208 5 C -0.001531 -0.015843 -0.003905 0.094704 0.010100 6 C 0.027302 -0.041046 0.017357 0.031060 -0.032003 7 H -0.000277 -0.004376 -0.000608 0.000243 -0.001954 8 H 0.000071 -0.000611 0.000071 -0.000098 -0.000268 9 N -0.000637 0.000227 0.000020 0.000020 0.000809 10 H 0.000017 -0.000037 0.000004 -0.000000 -0.000009 11 H -0.000031 -0.000037 -0.000000 0.000004 -0.000009 12 H -0.008907 -0.000611 -0.000098 0.000071 -0.000268 13 H 0.486883 -0.004376 0.000243 -0.000608 -0.001954 14 N -0.004376 6.088189 0.347313 0.347313 -0.004416 15 O 0.000243 0.347313 7.775524 -0.020774 -0.005622 16 O -0.000608 0.347313 -0.020774 7.775524 -0.005622 17 H -0.001954 -0.004416 -0.005622 -0.005622 0.476235 Mulliken charges: 1 1 C 0.013699 2 C -0.126547 3 C -0.071058 4 C 0.502147 5 C -0.071058 6 C -0.126547 7 H 0.176907 8 H 0.122357 9 N -0.400973 10 H 0.284614 11 H 0.284614 12 H 0.122357 13 H 0.176907 14 N 0.066165 15 O -0.081039 16 O -0.081039 17 H 0.208491 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222190 2 C 0.050361 3 C 0.051299 4 C 0.502147 5 C 0.051299 6 C 0.050361 9 N 0.168255 14 N 0.066165 15 O -0.081039 16 O -0.081039 Electronic spatial extent (au): = 1472.3004 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2306 Y= -7.4174 Z= -0.0000 Tot= 9.0762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2849 YY= -26.9460 ZZ= -46.3947 XY= -2.5520 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4097 YY= 15.9292 ZZ= -3.5195 XY= -2.5520 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1721 YYY= -103.1731 ZZZ= 0.0000 XYY= 40.4762 XXY= -3.1952 XXZ= -0.0000 XZZ= 8.4423 YZZ= -14.3162 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8460 YYYY= -805.1114 ZZZZ= -322.5746 XXXY= 178.8441 XXXZ= -0.0000 YYYX= 79.8188 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -231.4253 XXZZ= -103.9771 YYZZ= -223.9925 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 52.2735 N-N= 5.092578603734D+02 E-N=-2.155638849179D+03 KE= 4.906378705886D+02 Symmetry A' KE= 3.274242347091D+02 Symmetry A" KE= 1.632136358795D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.040513178 0.022632115 0.035806513 2 6 -0.048794078 -0.012887739 0.006614940 3 6 -0.148386424 -0.012858409 0.105657916 4 6 0.122108896 -0.001793165 0.098739866 5 6 0.072013364 0.022808612 -0.166256751 6 6 -0.002456484 -0.005388984 -0.050553317 7 1 -0.001471720 -0.003425689 0.012938212 8 1 -0.010735018 -0.000512856 -0.004129618 9 7 -0.012249348 0.028205281 -0.006228996 10 1 -0.012875029 -0.015914802 -0.001087226 11 1 -0.001801589 -0.014122802 -0.014748902 12 1 -0.006243246 0.000214042 -0.009671269 13 1 0.012646313 -0.001140985 -0.004479682 14 7 -0.030910137 -0.019169368 -0.027568582 15 8 0.088261135 0.024832482 -0.079175666 16 8 -0.060828346 0.000705519 0.104761065 17 1 0.001208534 -0.012183253 -0.000618502 ------------------------------------------------------------------- Cartesian Forces: Max 0.166256751 RMS 0.051260971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162424162 RMS 0.034904863 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 0.00360 0.00967 0.01465 0.01633 Eigenvalues --- 0.01993 0.02488 0.03009 0.03212 0.03248 Eigenvalues --- 0.03518 0.04118 0.05198 0.05660 0.07292 Eigenvalues --- 0.13970 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.20307 0.21928 0.23318 Eigenvalues --- 0.24762 0.25000 0.25000 0.30742 0.30865 Eigenvalues --- 0.31206 0.32006 0.33218 0.33218 0.33237 Eigenvalues --- 0.33237 0.41690 0.41690 0.49607 0.51754 Eigenvalues --- 0.56725 0.57603 0.57603 0.67535 0.70391 RFO step: Lambda=-1.47576433D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04976619 RMS(Int)= 0.00101746 Iteration 2 RMS(Cart)= 0.00141827 RMS(Int)= 0.00027786 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00027786 ClnCor: largest displacement from symmetrization is 8.86D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84920 0.01710 0.00000 0.01019 0.01049 2.85970 R2 2.84920 0.01710 0.00000 0.01019 0.01049 2.85970 R3 2.85621 -0.00304 0.00000 -0.00424 -0.00424 2.85197 R4 2.10833 -0.01017 0.00000 -0.01393 -0.01393 2.09440 R5 2.53604 0.00015 0.00000 0.00092 0.00091 2.53695 R6 2.08670 -0.01330 0.00000 -0.01775 -0.01775 2.06895 R7 2.42571 0.16242 0.00000 0.12773 0.12741 2.55312 R8 2.08636 -0.00870 0.00000 -0.01161 -0.01161 2.07476 R9 2.42571 0.16242 0.00000 0.12773 0.12741 2.55312 R10 2.60264 -0.03476 0.00000 -0.03459 -0.03459 2.56805 R11 2.53604 0.00015 0.00000 0.00092 0.00091 2.53695 R12 2.08636 -0.00870 0.00000 -0.01161 -0.01161 2.07476 R13 2.08670 -0.01330 0.00000 -0.01775 -0.01775 2.06895 R14 1.96020 -0.01739 0.00000 -0.01973 -0.01973 1.94046 R15 1.96020 -0.01739 0.00000 -0.01973 -0.01973 1.94046 R16 2.52890 -0.11871 0.00000 -0.10507 -0.10507 2.42382 R17 2.52890 -0.11871 0.00000 -0.10507 -0.10507 2.42382 A1 1.76665 0.06351 0.00000 0.09186 0.09241 1.85906 A2 2.00566 -0.02658 0.00000 -0.03405 -0.03395 1.97170 A3 1.88747 -0.00824 0.00000 -0.00560 -0.00661 1.88086 A4 2.00566 -0.02658 0.00000 -0.03405 -0.03395 1.97170 A5 1.88747 -0.00824 0.00000 -0.00560 -0.00661 1.88086 A6 1.90268 0.00885 0.00000 -0.00646 -0.00703 1.89565 A7 2.18158 -0.00142 0.00000 -0.02343 -0.02314 2.15844 A8 2.02920 0.00242 0.00000 0.01517 0.01502 2.04422 A9 2.07219 -0.00097 0.00000 0.00834 0.00819 2.08038 A10 2.21925 -0.03633 0.00000 -0.04745 -0.04778 2.17147 A11 2.03993 0.01032 0.00000 0.00735 0.00752 2.04745 A12 2.02397 0.02601 0.00000 0.04010 0.04026 2.06424 A13 1.97504 0.01435 0.00000 0.05519 0.05447 2.02952 A14 2.15054 -0.00670 0.00000 -0.02621 -0.02598 2.12456 A15 2.15054 -0.00670 0.00000 -0.02621 -0.02598 2.12456 A16 2.21925 -0.03633 0.00000 -0.04745 -0.04778 2.17147 A17 2.02397 0.02601 0.00000 0.04010 0.04026 2.06424 A18 2.03993 0.01032 0.00000 0.00735 0.00752 2.04745 A19 2.18158 -0.00142 0.00000 -0.02343 -0.02314 2.15844 A20 2.02920 0.00242 0.00000 0.01517 0.01502 2.04422 A21 2.07219 -0.00097 0.00000 0.00834 0.00819 2.08038 A22 2.05133 0.00045 0.00000 0.00478 0.00456 2.05589 A23 2.05133 0.00045 0.00000 0.00478 0.00456 2.05589 A24 1.89956 0.00765 0.00000 0.02120 0.02091 1.92047 A25 1.94688 0.02098 0.00000 0.03454 0.03431 1.98118 A26 1.94688 0.02098 0.00000 0.03454 0.03431 1.98118 A27 2.38006 -0.04055 0.00000 -0.06458 -0.06481 2.31525 D1 -0.16044 0.00722 0.00000 0.01711 0.01748 -0.14296 D2 3.00354 0.00568 0.00000 0.01286 0.01324 3.01678 D3 2.01168 0.00392 0.00000 0.02021 0.01998 2.03165 D4 -1.10753 0.00238 0.00000 0.01597 0.01574 -1.09180 D5 -2.14178 -0.00883 0.00000 -0.01542 -0.01557 -2.15735 D6 1.02220 -0.01037 0.00000 -0.01967 -0.01981 1.00239 D7 0.16044 -0.00722 0.00000 -0.01711 -0.01748 0.14296 D8 -3.00354 -0.00568 0.00000 -0.01286 -0.01324 -3.01678 D9 -2.01168 -0.00392 0.00000 -0.02021 -0.01998 -2.03165 D10 1.10753 -0.00238 0.00000 -0.01597 -0.01574 1.09180 D11 2.14178 0.00883 0.00000 0.01542 0.01557 2.15735 D12 -1.02220 0.01037 0.00000 0.01967 0.01981 -1.00239 D13 0.61171 -0.02512 0.00000 -0.04736 -0.04751 0.56420 D14 -2.65192 -0.01959 0.00000 -0.02396 -0.02410 -2.67602 D15 2.65192 0.01959 0.00000 0.02396 0.02410 2.67602 D16 -0.61171 0.02512 0.00000 0.04736 0.04751 -0.56420 D17 -1.50978 -0.00276 0.00000 -0.01170 -0.01171 -1.52148 D18 1.50978 0.00276 0.00000 0.01170 0.01171 1.52148 D19 0.02025 -0.00451 0.00000 -0.00547 -0.00544 0.01481 D20 -3.11210 -0.00357 0.00000 -0.00525 -0.00524 -3.11734 D21 3.13895 -0.00290 0.00000 -0.00106 -0.00104 3.13790 D22 0.00660 -0.00196 0.00000 -0.00084 -0.00085 0.00575 D23 0.14809 -0.00575 0.00000 -0.01398 -0.01416 0.13393 D24 -3.11743 0.00215 0.00000 0.00887 0.00904 -3.10839 D25 -3.00268 -0.00675 0.00000 -0.01433 -0.01451 -3.01719 D26 0.01499 0.00115 0.00000 0.00851 0.00869 0.02368 D27 -0.14809 0.00575 0.00000 0.01398 0.01416 -0.13393 D28 3.00268 0.00675 0.00000 0.01433 0.01451 3.01719 D29 3.11743 -0.00215 0.00000 -0.00887 -0.00904 3.10839 D30 -0.01499 -0.00115 0.00000 -0.00851 -0.00869 -0.02368 D31 -2.66356 -0.01190 0.00000 -0.03855 -0.03830 -2.70185 D32 -0.34178 0.00176 0.00000 0.00781 0.00824 -0.33354 D33 0.34178 -0.00176 0.00000 -0.00781 -0.00824 0.33354 D34 2.66356 0.01190 0.00000 0.03855 0.03830 2.70185 D35 -0.02025 0.00451 0.00000 0.00547 0.00544 -0.01481 D36 -3.13895 0.00290 0.00000 0.00106 0.00104 -3.13790 D37 3.11210 0.00357 0.00000 0.00525 0.00524 3.11734 D38 -0.00660 0.00196 0.00000 0.00084 0.00085 -0.00575 Item Value Threshold Converged? Maximum Force 0.162424 0.000450 NO RMS Force 0.034905 0.000300 NO Maximum Displacement 0.157322 0.001800 NO RMS Displacement 0.049989 0.001200 NO Predicted change in Energy=-7.193557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029052 0.022373 0.026483 2 6 0 -0.038322 0.000901 1.538117 3 6 0 1.044679 -0.000624 2.331463 4 6 0 2.319050 0.033171 1.884052 5 6 0 2.482371 0.232036 0.557734 6 6 0 1.480975 0.246766 -0.336292 7 1 0 1.711437 0.412496 -1.393693 8 1 0 3.500555 0.384158 0.176187 9 7 0 3.376940 -0.008692 2.736030 10 1 0 4.263099 0.402450 2.419638 11 1 0 3.209028 0.231871 3.720081 12 1 0 0.874984 -0.040735 3.415443 13 1 0 -1.033651 -0.031738 1.993015 14 7 0 -0.551193 -1.218664 -0.606620 15 8 0 -1.523121 -1.726088 0.058979 16 8 0 -0.051375 -1.487917 -1.756763 17 1 0 -0.547137 0.901372 -0.325247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513287 0.000000 3 C 2.518920 1.342495 0.000000 4 C 2.948689 2.382838 1.351052 0.000000 5 C 2.518920 2.714492 2.295039 1.351052 0.000000 6 C 1.513287 2.425308 2.714492 2.382838 1.342495 7 H 2.235959 3.438979 3.806838 3.355099 2.105937 8 H 3.493513 3.811219 3.290076 2.106169 1.097915 9 N 4.307083 3.619268 2.367104 1.358952 2.367104 10 H 4.878401 4.409143 3.244760 2.050011 2.581999 11 H 4.878401 3.919132 2.581999 2.050011 3.244760 12 H 3.493513 2.088113 1.097915 2.106169 3.290076 13 H 2.235959 1.094841 2.105937 3.355099 3.806838 14 N 1.509197 2.519974 3.558478 4.001104 3.558478 15 O 2.338250 2.715688 3.838620 4.603060 4.486309 16 O 2.338250 3.615658 4.486309 4.603060 3.838620 17 H 1.108309 2.131166 3.225769 3.721533 3.225769 6 7 8 9 10 6 C 0.000000 7 H 1.094841 0.000000 8 H 2.088113 2.380392 0.000000 9 N 3.619268 4.472796 2.592761 0.000000 10 H 3.919132 4.588307 2.369574 1.026850 0.000000 11 H 4.409143 5.331611 3.559124 1.026850 1.682651 12 H 3.811219 4.902332 4.191293 2.592761 3.559124 13 H 3.438979 4.382082 4.902332 4.472796 5.331611 14 N 2.519974 2.898217 4.427018 5.297884 5.913008 15 O 3.615658 4.140792 5.450155 5.841801 6.601797 16 O 2.715688 2.617422 4.456138 5.841801 6.295276 17 H 2.131166 2.545925 4.111296 5.059448 5.560727 11 12 13 14 15 11 H 0.000000 12 H 2.369574 0.000000 13 H 4.588307 2.380392 0.000000 14 N 5.913008 4.427018 2.898217 0.000000 15 O 6.295276 4.456138 2.617422 1.282632 0.000000 16 O 6.601797 5.450155 4.140792 1.282632 2.349400 17 H 5.560727 4.111296 2.545925 2.138631 2.829085 16 17 16 O 0.000000 17 H 2.829085 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413201 1.042795 -0.000000 2 6 0 0.520666 0.143930 1.212654 3 6 0 0.520666 -1.196984 1.147520 4 6 0 0.442019 -1.905753 0.000000 5 6 0 0.520666 -1.196984 -1.147520 6 6 0 0.520666 0.143930 -1.212654 7 1 0 0.584589 0.631115 -2.191041 8 1 0 0.580315 -1.747361 -2.095646 9 7 0 0.408216 -3.264284 0.000000 10 1 0 0.738730 -3.751472 -0.841326 11 1 0 0.738730 -3.751472 0.841326 12 1 0 0.580315 -1.747361 2.095646 13 1 0 0.584589 0.631115 2.191041 14 7 0 -0.839414 1.884598 -0.000000 15 8 0 -1.231802 2.218148 1.174700 16 8 0 -1.231802 2.218148 -1.174700 17 1 0 1.292660 1.717259 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0993267 0.8900419 0.7579813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.4006162190 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.69D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001432 Ang= -0.16 deg. Initial guess 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") 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) = -492.537438965 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.035112170 0.021735553 0.031311137 2 6 -0.024481515 -0.008471728 -0.003577166 3 6 -0.070127768 -0.008789390 0.054544701 4 6 0.059012414 0.005304376 0.048528147 5 6 0.038842494 0.008845131 -0.079895594 6 6 -0.007655146 -0.005748738 -0.024336426 7 1 -0.001811152 -0.002404713 0.007546279 8 1 -0.007275123 -0.000851858 0.001188907 9 7 -0.012369788 0.024476908 -0.006815668 10 1 -0.005990056 -0.012458024 -0.002161381 11 1 -0.001799357 -0.011779848 -0.007331588 12 1 -0.000305916 0.000275960 -0.007409240 13 1 0.007222681 -0.000942780 -0.003599067 14 7 -0.027287414 -0.019944699 -0.024733893 15 8 0.060994118 0.018221524 -0.053565717 16 8 -0.041057721 0.001706602 0.072339087 17 1 -0.001022922 -0.009174277 -0.002032516 ------------------------------------------------------------------- Cartesian Forces: Max 0.079895594 RMS 0.029029595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081224576 RMS 0.019238596 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= -7.29D-02 DEPred=-7.19D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6542D-01 Trust test= 1.01D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00301 0.00934 0.01471 0.01638 Eigenvalues --- 0.01993 0.02439 0.03032 0.03218 0.03254 Eigenvalues --- 0.03523 0.03885 0.05389 0.05673 0.06958 Eigenvalues --- 0.15172 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16101 0.20785 0.21950 0.24028 Eigenvalues --- 0.24369 0.24860 0.25000 0.30727 0.31015 Eigenvalues --- 0.31189 0.32016 0.33076 0.33218 0.33237 Eigenvalues --- 0.33255 0.41583 0.41690 0.45268 0.50619 Eigenvalues --- 0.52184 0.56747 0.57603 0.70604 0.75670 RFO step: Lambda=-2.75033938D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.44457. Iteration 1 RMS(Cart)= 0.07989622 RMS(Int)= 0.01261999 Iteration 2 RMS(Cart)= 0.01143728 RMS(Int)= 0.00454796 Iteration 3 RMS(Cart)= 0.00015211 RMS(Int)= 0.00454519 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00454519 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00454519 ClnCor: largest displacement from symmetrization is 8.56D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85970 0.00208 0.01516 -0.04934 -0.03314 2.82656 R2 2.85970 0.00208 0.01516 -0.04934 -0.03314 2.82656 R3 2.85197 0.00534 -0.00612 0.04906 0.04294 2.89491 R4 2.09440 -0.00610 -0.02012 -0.00577 -0.02589 2.06851 R5 2.53695 -0.00030 0.00131 -0.00147 -0.00018 2.53677 R6 2.06895 -0.00803 -0.02564 -0.00759 -0.03323 2.03572 R7 2.55312 0.07366 0.18405 -0.04354 0.13944 2.69256 R8 2.07476 -0.00728 -0.01676 -0.01851 -0.03528 2.03948 R9 2.55312 0.07366 0.18405 -0.04354 0.13944 2.69256 R10 2.56805 -0.02592 -0.04997 -0.03463 -0.08460 2.48345 R11 2.53695 -0.00030 0.00131 -0.00147 -0.00018 2.53677 R12 2.07476 -0.00728 -0.01676 -0.01851 -0.03528 2.03948 R13 2.06895 -0.00803 -0.02564 -0.00759 -0.03323 2.03572 R14 1.94046 -0.00949 -0.02850 -0.00195 -0.03046 1.91001 R15 1.94046 -0.00949 -0.02850 -0.00195 -0.03046 1.91001 R16 2.42382 -0.08122 -0.15178 -0.07183 -0.22361 2.20021 R17 2.42382 -0.08122 -0.15178 -0.07183 -0.22361 2.20021 A1 1.85906 0.03262 0.13349 0.01755 0.15131 2.01037 A2 1.97170 -0.01297 -0.04905 0.00966 -0.04032 1.93138 A3 1.88086 -0.00363 -0.00955 0.02362 0.00667 1.88753 A4 1.97170 -0.01297 -0.04905 0.00966 -0.04032 1.93138 A5 1.88086 -0.00363 -0.00955 0.02362 0.00667 1.88753 A6 1.89565 0.00130 -0.01016 -0.08044 -0.09283 1.80282 A7 2.15844 -0.00063 -0.03342 -0.00466 -0.03761 2.12083 A8 2.04422 0.00006 0.02169 -0.01164 0.00965 2.05387 A9 2.08038 0.00058 0.01183 0.01666 0.02805 2.10843 A10 2.17147 -0.01915 -0.06902 -0.00480 -0.07530 2.09617 A11 2.04745 0.00808 0.01086 0.03330 0.04489 2.09233 A12 2.06424 0.01106 0.05816 -0.02849 0.03042 2.09465 A13 2.02952 0.00827 0.07869 0.01641 0.08958 2.11910 A14 2.12456 -0.00386 -0.03753 -0.00401 -0.04268 2.08188 A15 2.12456 -0.00386 -0.03753 -0.00401 -0.04268 2.08188 A16 2.17147 -0.01915 -0.06902 -0.00480 -0.07530 2.09617 A17 2.06424 0.01106 0.05816 -0.02849 0.03042 2.09465 A18 2.04745 0.00808 0.01086 0.03330 0.04489 2.09233 A19 2.15844 -0.00063 -0.03342 -0.00466 -0.03761 2.12083 A20 2.04422 0.00006 0.02169 -0.01164 0.00965 2.05387 A21 2.08038 0.00058 0.01183 0.01666 0.02805 2.10843 A22 2.05589 0.00166 0.00659 0.05840 0.04625 2.10214 A23 2.05589 0.00166 0.00659 0.05840 0.04625 2.10214 A24 1.92047 0.00573 0.03021 0.07789 0.08780 2.00828 A25 1.98118 0.01481 0.04956 0.04219 0.08328 2.06447 A26 1.98118 0.01481 0.04956 0.04219 0.08328 2.06447 A27 2.31525 -0.02887 -0.09363 -0.06424 -0.16639 2.14886 D1 -0.14296 0.00503 0.02525 0.06550 0.09308 -0.04987 D2 3.01678 0.00392 0.01912 0.04142 0.06359 3.08037 D3 2.03165 0.00360 0.02886 0.09668 0.12531 2.15696 D4 -1.09180 0.00249 0.02273 0.07260 0.09581 -0.99599 D5 -2.15735 -0.00520 -0.02249 0.01817 -0.00590 -2.16324 D6 1.00239 -0.00631 -0.02862 -0.00591 -0.03539 0.96699 D7 0.14296 -0.00503 -0.02525 -0.06550 -0.09308 0.04987 D8 -3.01678 -0.00392 -0.01912 -0.04142 -0.06359 -3.08037 D9 -2.03165 -0.00360 -0.02886 -0.09668 -0.12531 -2.15696 D10 1.09180 -0.00249 -0.02273 -0.07260 -0.09581 0.99599 D11 2.15735 0.00520 0.02249 -0.01817 0.00590 2.16324 D12 -1.00239 0.00631 0.02862 0.00591 0.03539 -0.96699 D13 0.56420 -0.01409 -0.06863 -0.10548 -0.17243 0.39177 D14 -2.67602 -0.00951 -0.03481 0.06785 0.03416 -2.64187 D15 2.67602 0.00951 0.03481 -0.06785 -0.03416 2.64187 D16 -0.56420 0.01409 0.06863 0.10548 0.17243 -0.39177 D17 -1.52148 -0.00229 -0.01691 -0.08666 -0.10329 -1.62477 D18 1.52148 0.00229 0.01691 0.08666 0.10329 1.62477 D19 0.01481 -0.00238 -0.00786 -0.01393 -0.01969 -0.00488 D20 -3.11734 -0.00194 -0.00758 -0.01440 -0.02066 -3.13801 D21 3.13790 -0.00124 -0.00151 0.01034 0.01051 -3.13477 D22 0.00575 -0.00081 -0.00123 0.00987 0.00954 0.01529 D23 0.13393 -0.00387 -0.02045 -0.04783 -0.06931 0.06462 D24 -3.10839 0.00202 0.01306 0.04442 0.05917 -3.04922 D25 -3.01719 -0.00432 -0.02096 -0.04705 -0.06826 -3.08545 D26 0.02368 0.00157 0.01255 0.04521 0.06021 0.08389 D27 -0.13393 0.00387 0.02045 0.04783 0.06931 -0.06462 D28 3.01719 0.00432 0.02096 0.04705 0.06826 3.08545 D29 3.10839 -0.00202 -0.01306 -0.04442 -0.05917 3.04922 D30 -0.02368 -0.00157 -0.01255 -0.04521 -0.06021 -0.08389 D31 -2.70185 -0.01053 -0.05532 -0.19177 -0.24619 -2.94804 D32 -0.33354 0.00363 0.01190 0.09333 0.11284 -0.22070 D33 0.33354 -0.00363 -0.01190 -0.09333 -0.11284 0.22070 D34 2.70185 0.01053 0.05532 0.19177 0.24619 2.94804 D35 -0.01481 0.00238 0.00786 0.01393 0.01969 0.00488 D36 -3.13790 0.00124 0.00151 -0.01034 -0.01051 3.13477 D37 3.11734 0.00194 0.00758 0.01440 0.02066 3.13801 D38 -0.00575 0.00081 0.00123 -0.00987 -0.00954 -0.01529 Item Value Threshold Converged? Maximum Force 0.081225 0.000450 NO RMS Force 0.019239 0.000300 NO Maximum Displacement 0.292989 0.001800 NO RMS Displacement 0.085211 0.001200 NO Predicted change in Energy=-4.407861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098767 0.059158 0.087815 2 6 0 -0.074649 -0.013152 1.571716 3 6 0 0.977968 0.025466 2.403909 4 6 0 2.299024 0.131670 1.880739 5 6 0 2.534852 0.277414 0.483128 6 6 0 1.507478 0.242882 -0.380207 7 1 0 1.672132 0.358143 -1.438546 8 1 0 3.541376 0.407987 0.116199 9 7 0 3.322957 0.062786 2.701651 10 1 0 4.252085 0.300417 2.382539 11 1 0 3.183696 0.127520 3.700648 12 1 0 0.822655 -0.031980 3.470377 13 1 0 -1.078635 -0.087010 1.955168 14 7 0 -0.542296 -1.155293 -0.591096 15 8 0 -1.378134 -1.729707 -0.019240 16 8 0 -0.095459 -1.522133 -1.601720 17 1 0 -0.496447 0.898969 -0.284477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495749 0.000000 3 C 2.477583 1.342400 0.000000 4 C 2.839183 2.398080 1.424842 0.000000 5 C 2.477583 2.842349 2.485310 1.424842 0.000000 6 C 1.495749 2.525605 2.842349 2.398080 1.342400 7 H 2.212385 3.500112 3.918800 3.385548 2.107993 8 H 3.460353 3.920654 3.457022 2.175636 1.079248 9 N 4.150608 3.581374 2.364110 1.314184 2.364110 10 H 4.751212 4.413206 3.285712 2.023544 2.560700 11 H 4.751212 3.894733 2.560700 2.023544 3.285712 12 H 3.460353 2.100100 1.079248 2.175636 3.457022 13 H 2.212385 1.077255 2.107993 3.385548 3.918800 14 N 1.531919 2.490168 3.560260 3.979867 3.560260 15 O 2.322227 2.678951 3.808346 4.538296 4.426327 16 O 2.322227 3.513994 4.426327 4.538296 3.808346 17 H 1.094607 2.110766 3.188154 3.618227 3.188154 6 7 8 9 10 6 C 0.000000 7 H 1.077255 0.000000 8 H 2.100100 2.431829 0.000000 9 N 3.581374 4.466955 2.617523 0.000000 10 H 3.894733 4.610877 2.377599 1.010732 0.000000 11 H 4.413206 5.361840 3.613152 1.010732 1.705509 12 H 3.920654 4.997132 4.339991 2.617523 3.613152 13 H 3.500112 4.391147 4.997132 4.466955 5.361840 14 N 2.490168 2.812890 4.429502 5.221693 5.826465 15 O 3.513994 3.959503 5.365600 5.719837 6.448978 16 O 2.678951 2.585815 4.461298 5.719837 6.172289 17 H 2.110766 2.515374 4.087252 4.919757 5.479033 11 12 13 14 15 11 H 0.000000 12 H 2.377599 0.000000 13 H 4.610877 2.431829 0.000000 14 N 5.826465 4.429502 2.812890 0.000000 15 O 6.172289 4.461298 2.585815 1.164301 0.000000 16 O 6.448978 5.365600 3.959503 1.164301 2.047580 17 H 5.479033 4.087252 2.515374 2.077525 2.785258 16 17 16 O 0.000000 17 H 2.785258 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462136 0.946806 0.000000 2 6 0 0.496207 0.145911 1.262802 3 6 0 0.496207 -1.196337 1.242655 4 6 0 0.457256 -1.892373 -0.000000 5 6 0 0.496207 -1.196337 -1.242655 6 6 0 0.496207 0.145911 -1.262802 7 1 0 0.531757 0.683640 -2.195574 8 1 0 0.517858 -1.748014 -2.169996 9 7 0 0.352094 -3.202342 -0.000000 10 1 0 0.489737 -3.727171 -0.852754 11 1 0 0.489737 -3.727171 0.852754 12 1 0 0.517858 -1.748014 2.169996 13 1 0 0.531757 0.683640 2.195574 14 7 0 -0.732796 1.905406 0.000000 15 8 0 -1.197761 2.207494 1.023790 16 8 0 -1.197761 2.207494 -1.023790 17 1 0 1.325065 1.620244 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1429083 0.9163937 0.7777935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 517.8953553386 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000000 -0.000000 0.010586 Ang= 1.21 deg. Initial guess 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") 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) = -492.568607684 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008833160 0.017107426 0.009403676 2 6 0.004794441 -0.000356342 -0.004953238 3 6 -0.014093281 -0.000117711 -0.001857974 4 6 0.008741467 -0.003866716 0.006578178 5 6 -0.004816396 0.001383556 -0.013303180 6 6 -0.003719316 -0.001734112 0.005550472 7 1 0.000029934 -0.001704035 -0.003642766 8 1 0.003393521 0.000358849 0.000685762 9 7 0.002698754 0.012566822 0.003835858 10 1 0.003067344 -0.004116304 -0.001665333 11 1 -0.000429738 -0.004682232 0.002649135 12 1 0.001348582 0.000027919 0.003208671 13 1 -0.003304364 -0.002243621 0.000470871 14 7 0.020881182 0.012416636 0.018553882 15 8 -0.070846137 -0.023221047 0.060003217 16 8 0.045806289 -0.004343331 -0.083914824 17 1 -0.002385441 0.002524244 -0.001602409 ------------------------------------------------------------------- Cartesian Forces: Max 0.083914824 RMS 0.020124420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091786829 RMS 0.015568886 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= -3.12D-02 DEPred=-4.41D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 8.4853D-01 2.3660D+00 Trust test= 7.07D-01 RLast= 7.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00297 0.00872 0.01496 0.01666 Eigenvalues --- 0.01993 0.02364 0.02491 0.03060 0.03208 Eigenvalues --- 0.03250 0.03525 0.04496 0.06232 0.06725 Eigenvalues --- 0.15957 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16116 0.17427 0.20173 0.21992 0.22965 Eigenvalues --- 0.24991 0.25000 0.26522 0.30492 0.30969 Eigenvalues --- 0.31200 0.32043 0.33208 0.33218 0.33237 Eigenvalues --- 0.33264 0.41649 0.41690 0.48552 0.52663 Eigenvalues --- 0.56755 0.57603 0.62073 0.70903 0.79015 RFO step: Lambda=-1.97051558D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.27188. Iteration 1 RMS(Cart)= 0.05456055 RMS(Int)= 0.00402670 Iteration 2 RMS(Cart)= 0.00436773 RMS(Int)= 0.00137501 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00137486 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00137486 ClnCor: largest displacement from symmetrization is 7.98D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82656 -0.00325 0.00901 -0.02060 -0.01186 2.81469 R2 2.82656 -0.00325 0.00901 -0.02060 -0.01186 2.81469 R3 2.89491 0.01612 -0.01167 0.04730 0.03562 2.93053 R4 2.06851 0.00378 0.00704 -0.00075 0.00629 2.07480 R5 2.53677 0.00001 0.00005 -0.00015 -0.00010 2.53667 R6 2.03572 0.00340 0.00904 -0.00412 0.00492 2.04063 R7 2.69256 0.01106 -0.03791 0.05440 0.01677 2.70933 R8 2.03948 0.00298 0.00959 -0.00540 0.00420 2.04368 R9 2.69256 0.01106 -0.03791 0.05440 0.01677 2.70933 R10 2.48345 0.00697 0.02300 -0.01649 0.00651 2.48996 R11 2.53677 0.00001 0.00005 -0.00015 -0.00010 2.53667 R12 2.03948 0.00298 0.00959 -0.00540 0.00420 2.04368 R13 2.03572 0.00340 0.00904 -0.00412 0.00492 2.04063 R14 1.91001 0.00238 0.00828 -0.00591 0.00237 1.91238 R15 1.91001 0.00238 0.00828 -0.00591 0.00237 1.91238 R16 2.20021 0.09179 0.06080 0.04021 0.10101 2.30122 R17 2.20021 0.09179 0.06080 0.04021 0.10101 2.30122 A1 2.01037 0.00180 -0.04114 0.05959 0.01810 2.02847 A2 1.93138 -0.00086 0.01096 -0.01575 -0.00440 1.92698 A3 1.88753 0.00016 -0.00181 0.00936 0.00897 1.89650 A4 1.93138 -0.00086 0.01096 -0.01575 -0.00440 1.92698 A5 1.88753 0.00016 -0.00181 0.00936 0.00897 1.89650 A6 1.80282 -0.00062 0.02524 -0.05842 -0.03280 1.77001 A7 2.12083 0.00192 0.01023 -0.01429 -0.00453 2.11630 A8 2.05387 -0.00168 -0.00262 0.00139 -0.00098 2.05289 A9 2.10843 -0.00024 -0.00763 0.01272 0.00535 2.11378 A10 2.09617 0.00021 0.02047 -0.02318 -0.00263 2.09353 A11 2.09233 0.00174 -0.01220 0.02005 0.00781 2.10014 A12 2.09465 -0.00195 -0.00827 0.00312 -0.00519 2.08947 A13 2.11910 -0.00599 -0.02436 0.02204 -0.00147 2.11763 A14 2.08188 0.00299 0.01160 -0.01196 -0.00019 2.08168 A15 2.08188 0.00299 0.01160 -0.01196 -0.00019 2.08168 A16 2.09617 0.00021 0.02047 -0.02318 -0.00263 2.09353 A17 2.09465 -0.00195 -0.00827 0.00312 -0.00519 2.08947 A18 2.09233 0.00174 -0.01220 0.02005 0.00781 2.10014 A19 2.12083 0.00192 0.01023 -0.01429 -0.00453 2.11630 A20 2.05387 -0.00168 -0.00262 0.00139 -0.00098 2.05289 A21 2.10843 -0.00024 -0.00763 0.01272 0.00535 2.11378 A22 2.10214 0.00118 -0.01257 0.03720 0.02013 2.12227 A23 2.10214 0.00118 -0.01257 0.03720 0.02013 2.12227 A24 2.00828 0.00041 -0.02387 0.04917 0.02074 2.02902 A25 2.06447 -0.01814 -0.02264 -0.01455 -0.04235 2.02211 A26 2.06447 -0.01814 -0.02264 -0.01455 -0.04235 2.02211 A27 2.14886 0.03714 0.04524 0.04449 0.08453 2.23339 D1 -0.04987 0.00139 -0.02531 0.08729 0.06164 0.01177 D2 3.08037 0.00143 -0.01729 0.06863 0.05089 3.13125 D3 2.15696 0.00095 -0.03407 0.10067 0.06660 2.22356 D4 -0.99599 0.00098 -0.02605 0.08201 0.05585 -0.94014 D5 -2.16324 -0.00014 0.00160 0.02853 0.03041 -2.13283 D6 0.96699 -0.00010 0.00962 0.00986 0.01967 0.98666 D7 0.04987 -0.00139 0.02531 -0.08729 -0.06164 -0.01177 D8 -3.08037 -0.00143 0.01729 -0.06863 -0.05089 -3.13125 D9 -2.15696 -0.00095 0.03407 -0.10067 -0.06660 -2.22356 D10 0.99599 -0.00098 0.02605 -0.08201 -0.05585 0.94014 D11 2.16324 0.00014 -0.00160 -0.02853 -0.03041 2.13283 D12 -0.96699 0.00010 -0.00962 -0.00986 -0.01967 -0.98666 D13 0.39177 0.00496 0.04688 0.05097 0.09747 0.48924 D14 -2.64187 -0.00600 -0.00929 -0.10527 -0.11456 -2.75643 D15 2.64187 0.00600 0.00929 0.10527 0.11456 2.75643 D16 -0.39177 -0.00496 -0.04688 -0.05097 -0.09747 -0.48924 D17 -1.62477 0.00548 0.02808 0.07812 0.10601 -1.51876 D18 1.62477 -0.00548 -0.02808 -0.07812 -0.10601 1.51876 D19 -0.00488 -0.00070 0.00535 -0.02377 -0.01871 -0.02359 D20 -3.13801 -0.00055 0.00562 -0.02257 -0.01713 3.12804 D21 -3.13477 -0.00072 -0.00286 -0.00445 -0.00754 3.14088 D22 0.01529 -0.00058 -0.00259 -0.00325 -0.00596 0.00933 D23 0.06462 -0.00053 0.01884 -0.04832 -0.02916 0.03547 D24 -3.04922 -0.00022 -0.01609 0.03115 0.01464 -3.03458 D25 -3.08545 -0.00065 0.01856 -0.04944 -0.03066 -3.11611 D26 0.08389 -0.00034 -0.01637 0.03004 0.01314 0.09704 D27 -0.06462 0.00053 -0.01884 0.04832 0.02916 -0.03547 D28 3.08545 0.00065 -0.01856 0.04944 0.03066 3.11611 D29 3.04922 0.00022 0.01609 -0.03115 -0.01464 3.03458 D30 -0.08389 0.00034 0.01637 -0.03004 -0.01314 -0.09704 D31 -2.94804 -0.00413 0.06693 -0.21709 -0.15142 -3.09946 D32 -0.22070 0.00368 -0.03068 0.13988 0.10851 -0.11219 D33 0.22070 -0.00368 0.03068 -0.13988 -0.10851 0.11219 D34 2.94804 0.00413 -0.06693 0.21709 0.15142 3.09946 D35 0.00488 0.00070 -0.00535 0.02377 0.01871 0.02359 D36 3.13477 0.00072 0.00286 0.00445 0.00754 -3.14088 D37 3.13801 0.00055 -0.00562 0.02257 0.01713 -3.12804 D38 -0.01529 0.00058 0.00259 0.00325 0.00596 -0.00933 Item Value Threshold Converged? Maximum Force 0.091787 0.000450 NO RMS Force 0.015569 0.000300 NO Maximum Displacement 0.226188 0.001800 NO RMS Displacement 0.055078 0.001200 NO Predicted change in Energy=-1.735838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119601 0.034153 0.101422 2 6 0 -0.065048 -0.051115 1.576942 3 6 0 0.979208 0.037041 2.415781 4 6 0 2.305977 0.187647 1.893717 5 6 0 2.545144 0.290454 0.483832 6 6 0 1.519425 0.205299 -0.377876 7 1 0 1.678228 0.279558 -1.443408 8 1 0 3.554288 0.427178 0.119816 9 7 0 3.331549 0.150699 2.720146 10 1 0 4.279816 0.289030 2.394925 11 1 0 3.203101 0.114787 3.723305 12 1 0 0.826498 -0.014257 3.485183 13 1 0 -1.072050 -0.165516 1.949703 14 7 0 -0.546947 -1.178886 -0.597961 15 8 0 -1.497828 -1.670243 -0.017175 16 8 0 -0.126764 -1.448365 -1.708702 17 1 0 -0.486829 0.865673 -0.281047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489472 0.000000 3 C 2.468844 1.342346 0.000000 4 C 2.831276 2.403978 1.433718 0.000000 5 C 2.468844 2.850379 2.499759 1.433718 0.000000 6 C 1.489472 2.529351 2.850379 2.403978 1.342346 7 H 2.208176 3.502981 3.929476 3.396899 2.113272 8 H 3.457150 3.930849 3.471987 2.182288 1.081468 9 N 4.145830 3.589501 2.374671 1.317630 2.374671 10 H 4.757364 4.434258 3.310279 2.039002 2.580962 11 H 4.757364 3.913463 2.580962 2.039002 3.310279 12 H 3.457150 2.106560 1.081468 2.182288 3.471987 13 H 2.208176 1.079857 2.113272 3.396899 3.929476 14 N 1.550770 2.496858 3.590302 4.026791 3.590302 15 O 2.352680 2.686194 3.869082 4.644587 4.521168 16 O 2.352680 3.570935 4.521168 4.644587 3.869082 17 H 1.097936 2.114361 3.179430 3.604037 3.179430 6 7 8 9 10 6 C 0.000000 7 H 1.079857 0.000000 8 H 2.106560 2.446439 0.000000 9 N 3.589501 4.481658 2.624456 0.000000 10 H 3.913463 4.636933 2.391985 1.011986 0.000000 11 H 4.434258 5.389555 3.634013 1.011986 1.718799 12 H 3.930849 5.010267 4.354468 2.624456 3.634013 13 H 3.502981 4.390367 5.010267 4.481658 5.389555 14 N 2.496858 2.791639 4.462598 5.274501 5.865986 15 O 3.570935 3.990388 5.471911 5.842228 6.560346 16 O 2.686194 2.512787 4.517885 5.842228 6.267076 17 H 2.114361 2.526279 4.084556 4.909008 5.496749 11 12 13 14 15 11 H 0.000000 12 H 2.391985 0.000000 13 H 4.636933 2.446439 0.000000 14 N 5.865986 4.462598 2.791639 0.000000 15 O 6.267076 4.517885 2.512787 1.217751 0.000000 16 O 6.560346 5.471911 3.990388 1.217751 2.188677 17 H 5.496749 4.084556 2.526279 2.069848 2.742738 16 17 16 O 0.000000 17 H 2.742738 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453171 0.895360 0.000000 2 6 0 0.445257 0.108557 1.264676 3 6 0 0.445257 -1.233707 1.249880 4 6 0 0.423676 -1.935762 -0.000000 5 6 0 0.445257 -1.233707 -1.249880 6 6 0 0.445257 0.108557 -1.264676 7 1 0 0.460659 0.656288 -2.195184 8 1 0 0.452102 -1.790070 -2.177234 9 7 0 0.301143 -3.247682 -0.000000 10 1 0 0.317994 -3.781783 -0.859400 11 1 0 0.317994 -3.781783 0.859400 12 1 0 0.452102 -1.790070 2.177234 13 1 0 0.460659 0.656288 2.195184 14 7 0 -0.701399 1.930665 0.000000 15 8 0 -1.058776 2.327681 1.094339 16 8 0 -1.058776 2.327681 -1.094339 17 1 0 1.333435 1.551561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1466635 0.8966958 0.7510637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 512.2479011153 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.96D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.000000 0.000000 0.020619 Ang= 2.36 deg. Initial guess 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") 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) = -492.581624975 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004193450 0.001992084 0.003660292 2 6 0.005020579 0.002030337 -0.001732476 3 6 -0.008264431 0.001722579 -0.002023497 4 6 0.009957700 -0.007704911 0.007060538 5 6 -0.003956274 0.002419762 -0.007338615 6 6 -0.000855178 0.001079470 0.005516645 7 1 0.000027214 -0.001781607 -0.001489808 8 1 0.001774987 0.000030477 0.000797390 9 7 -0.001015535 0.006835568 0.000073481 10 1 0.000479694 -0.001342876 -0.000882340 11 1 -0.000580587 -0.001514460 0.000425764 12 1 0.001150135 -0.000070642 0.001568292 13 1 -0.001210422 -0.001981892 0.000037105 14 7 -0.013200796 -0.002015994 -0.010964311 15 8 0.009584841 0.000495788 -0.004419840 16 8 -0.002280365 -0.001424344 0.010218666 17 1 -0.000825012 0.001230662 -0.000507286 ------------------------------------------------------------------- Cartesian Forces: Max 0.013200796 RMS 0.004547682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009792269 RMS 0.002337613 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= -1.30D-02 DEPred=-1.74D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.4270D+00 1.3749D+00 Trust test= 7.50D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00352 0.00861 0.01501 0.01670 Eigenvalues --- 0.01993 0.02050 0.02360 0.03083 0.03210 Eigenvalues --- 0.03247 0.03523 0.04326 0.06097 0.06932 Eigenvalues --- 0.15934 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16095 0.17726 0.20236 0.21994 0.22955 Eigenvalues --- 0.24942 0.25000 0.26888 0.29997 0.30833 Eigenvalues --- 0.31217 0.31991 0.33083 0.33218 0.33237 Eigenvalues --- 0.33247 0.41632 0.41690 0.48691 0.52691 Eigenvalues --- 0.56754 0.57603 0.63761 0.70914 0.81622 RFO step: Lambda=-4.61184765D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09471. Iteration 1 RMS(Cart)= 0.04093380 RMS(Int)= 0.02046621 Iteration 2 RMS(Cart)= 0.02134234 RMS(Int)= 0.00919672 Iteration 3 RMS(Cart)= 0.00094644 RMS(Int)= 0.00913563 Iteration 4 RMS(Cart)= 0.00003310 RMS(Int)= 0.00913560 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00913560 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00913560 ClnCor: largest displacement from symmetrization is 6.12D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81469 -0.00116 0.00112 -0.00640 -0.00532 2.80938 R2 2.81469 -0.00116 0.00112 -0.00640 -0.00532 2.80938 R3 2.93053 0.00717 -0.00337 0.03292 0.02955 2.96008 R4 2.07480 0.00156 -0.00060 0.00926 0.00866 2.08346 R5 2.53667 -0.00028 0.00001 -0.00045 -0.00044 2.53622 R6 2.04063 0.00135 -0.00047 0.00851 0.00804 2.04868 R7 2.70933 0.00495 -0.00159 0.00284 0.00130 2.71063 R8 2.04368 0.00139 -0.00040 0.00842 0.00802 2.05170 R9 2.70933 0.00495 -0.00159 0.00284 0.00130 2.71063 R10 2.48996 -0.00122 -0.00062 0.00714 0.00653 2.49648 R11 2.53667 -0.00028 0.00001 -0.00045 -0.00044 2.53622 R12 2.04368 0.00139 -0.00040 0.00842 0.00802 2.05170 R13 2.04063 0.00135 -0.00047 0.00851 0.00804 2.04868 R14 1.91238 0.00055 -0.00022 0.00466 0.00444 1.91681 R15 1.91238 0.00055 -0.00022 0.00466 0.00444 1.91681 R16 2.30122 -0.00979 -0.00957 0.04555 0.03598 2.33720 R17 2.30122 -0.00979 -0.00957 0.04555 0.03598 2.33720 A1 2.02847 -0.00194 -0.00171 -0.01667 -0.01847 2.01000 A2 1.92698 0.00104 0.00042 0.00927 0.00980 1.93678 A3 1.89650 0.00055 -0.00085 0.00451 0.00366 1.90015 A4 1.92698 0.00104 0.00042 0.00927 0.00980 1.93678 A5 1.89650 0.00055 -0.00085 0.00451 0.00366 1.90015 A6 1.77001 -0.00114 0.00311 -0.01008 -0.00700 1.76302 A7 2.11630 0.00242 0.00043 0.01021 0.01060 2.12690 A8 2.05289 -0.00160 0.00009 -0.00788 -0.00780 2.04509 A9 2.11378 -0.00082 -0.00051 -0.00213 -0.00264 2.11114 A10 2.09353 0.00085 0.00025 0.00922 0.00951 2.10305 A11 2.10014 0.00096 -0.00074 0.00553 0.00476 2.10490 A12 2.08947 -0.00181 0.00049 -0.01481 -0.01436 2.07511 A13 2.11763 -0.00461 0.00014 -0.02276 -0.02270 2.09493 A14 2.08168 0.00235 0.00002 0.01242 0.01221 2.09389 A15 2.08168 0.00235 0.00002 0.01242 0.01221 2.09389 A16 2.09353 0.00085 0.00025 0.00922 0.00951 2.10305 A17 2.08947 -0.00181 0.00049 -0.01481 -0.01436 2.07511 A18 2.10014 0.00096 -0.00074 0.00553 0.00476 2.10490 A19 2.11630 0.00242 0.00043 0.01021 0.01060 2.12690 A20 2.05289 -0.00160 0.00009 -0.00788 -0.00780 2.04509 A21 2.11378 -0.00082 -0.00051 -0.00213 -0.00264 2.11114 A22 2.12227 -0.00023 -0.00191 0.00447 0.00207 2.12434 A23 2.12227 -0.00023 -0.00191 0.00447 0.00207 2.12434 A24 2.02902 0.00075 -0.00196 0.00682 0.00436 2.03338 A25 2.02211 0.00169 0.00401 -0.00160 -0.04229 1.97983 A26 2.02211 0.00169 0.00401 -0.00160 -0.04229 1.97983 A27 2.23339 -0.00282 -0.00801 0.05728 -0.00114 2.23225 D1 0.01177 0.00009 -0.00584 0.03237 0.02646 0.03823 D2 3.13125 0.00039 -0.00482 0.04233 0.03738 -3.11455 D3 2.22356 0.00086 -0.00631 0.03966 0.03333 2.25689 D4 -0.94014 0.00116 -0.00529 0.04962 0.04425 -0.89589 D5 -2.13283 0.00032 -0.00288 0.03476 0.03192 -2.10091 D6 0.98666 0.00062 -0.00186 0.04473 0.04284 1.02950 D7 -0.01177 -0.00009 0.00584 -0.03237 -0.02646 -0.03823 D8 -3.13125 -0.00039 0.00482 -0.04233 -0.03738 3.11455 D9 -2.22356 -0.00086 0.00631 -0.03966 -0.03333 -2.25689 D10 0.94014 -0.00116 0.00529 -0.04962 -0.04425 0.89589 D11 2.13283 -0.00032 0.00288 -0.03476 -0.03192 2.10091 D12 -0.98666 -0.00062 0.00186 -0.04473 -0.04284 -1.02950 D13 0.48924 -0.00203 -0.00923 -0.24981 -0.25197 0.23727 D14 -2.75643 0.00295 0.01085 0.25725 0.26093 -2.49550 D15 2.75643 -0.00295 -0.01085 -0.25725 -0.26093 2.49550 D16 -0.48924 0.00203 0.00923 0.24981 0.25197 -0.23727 D17 -1.51876 -0.00249 -0.01004 -0.25353 -0.25645 -1.77521 D18 1.51876 0.00249 0.01004 0.25353 0.25645 1.77521 D19 -0.02359 -0.00036 0.00177 -0.02102 -0.01945 -0.04304 D20 3.12804 -0.00020 0.00162 -0.01330 -0.01177 3.11627 D21 3.14088 -0.00066 0.00071 -0.03127 -0.03072 3.11016 D22 0.00933 -0.00050 0.00056 -0.02355 -0.02304 -0.01371 D23 0.03547 0.00046 0.00276 0.00713 0.00967 0.04513 D24 -3.03458 -0.00112 -0.00139 -0.02743 -0.02869 -3.06327 D25 -3.11611 0.00032 0.00290 -0.00043 0.00222 -3.11388 D26 0.09704 -0.00126 -0.00124 -0.03498 -0.03613 0.06090 D27 -0.03547 -0.00046 -0.00276 -0.00713 -0.00967 -0.04513 D28 3.11611 -0.00032 -0.00290 0.00043 -0.00222 3.11388 D29 3.03458 0.00112 0.00139 0.02743 0.02869 3.06327 D30 -0.09704 0.00126 0.00124 0.03498 0.03613 -0.06090 D31 -3.09946 -0.00055 0.01434 -0.04680 -0.03225 -3.13171 D32 -0.11219 0.00181 -0.01028 0.07918 0.06914 -0.04306 D33 0.11219 -0.00181 0.01028 -0.07918 -0.06914 0.04306 D34 3.09946 0.00055 -0.01434 0.04680 0.03225 3.13171 D35 0.02359 0.00036 -0.00177 0.02102 0.01945 0.04304 D36 -3.14088 0.00066 -0.00071 0.03127 0.03072 -3.11016 D37 -3.12804 0.00020 -0.00162 0.01330 0.01177 -3.11627 D38 -0.00933 0.00050 -0.00056 0.02355 0.02304 0.01371 Item Value Threshold Converged? Maximum Force 0.009792 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.221728 0.001800 NO RMS Displacement 0.056405 0.001200 NO Predicted change in Energy=-2.941723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093235 0.077879 0.085787 2 6 0 -0.074927 -0.033534 1.558695 3 6 0 0.969601 0.037679 2.398428 4 6 0 2.304133 0.173273 1.890338 5 6 0 2.526194 0.289581 0.478007 6 6 0 1.497398 0.220913 -0.381136 7 1 0 1.659801 0.278865 -1.451448 8 1 0 3.541521 0.417530 0.115364 9 7 0 3.331589 0.153256 2.720514 10 1 0 4.285460 0.255337 2.390990 11 1 0 3.204785 0.080453 3.724255 12 1 0 0.820665 -0.022783 3.472175 13 1 0 -1.083712 -0.165114 1.933316 14 7 0 -0.625098 -1.102914 -0.651341 15 8 0 -1.401547 -1.735901 0.073995 16 8 0 -0.009431 -1.510617 -1.643505 17 1 0 -0.492296 0.939236 -0.275830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486657 0.000000 3 C 2.473448 1.342111 0.000000 4 C 2.855447 2.410951 1.434404 0.000000 5 C 2.473448 2.835158 2.484844 1.434404 0.000000 6 C 1.486657 2.509959 2.835158 2.410951 1.342111 7 H 2.204000 3.488242 3.918684 3.404974 2.115077 8 H 3.465099 3.919867 3.459976 2.177458 1.085712 9 N 4.175454 3.604035 2.386647 1.321083 2.386647 10 H 4.787505 4.448498 3.323002 2.045248 2.599172 11 H 4.787505 3.931814 2.599172 2.045248 3.323002 12 H 3.465099 2.112725 1.085712 2.177458 3.459976 13 H 2.204000 1.084113 2.115077 3.404974 3.918684 14 N 1.566407 2.516052 3.625618 4.082791 3.625618 15 O 2.350385 2.619600 3.764428 4.547099 4.437673 16 O 2.350385 3.527059 4.437673 4.547099 3.764428 17 H 1.102519 2.118009 3.178302 3.619254 3.178302 6 7 8 9 10 6 C 0.000000 7 H 1.084113 0.000000 8 H 2.112725 2.452549 0.000000 9 N 3.604035 4.496212 2.626923 0.000000 10 H 3.931814 4.653920 2.399631 1.014335 0.000000 11 H 4.448498 5.405020 3.640207 1.014335 1.725119 12 H 3.919867 5.003719 4.343398 2.626923 3.640207 13 H 3.488242 4.379567 5.003719 4.496212 5.405020 14 N 2.516052 2.787516 4.501144 5.348154 5.934155 15 O 3.527059 3.969648 5.391928 5.742435 6.455659 16 O 2.619600 2.454682 4.406884 5.742435 6.151571 17 H 2.118009 2.539624 4.086183 4.921173 5.514218 11 12 13 14 15 11 H 0.000000 12 H 2.399631 0.000000 13 H 4.653920 2.452549 0.000000 14 N 5.934155 4.501144 2.787516 0.000000 15 O 6.151571 4.406884 2.454682 1.236793 0.000000 16 O 6.455659 5.391928 3.969648 1.236793 2.222284 17 H 5.514218 4.086183 2.539624 2.080630 2.847011 16 17 16 O 0.000000 17 H 2.847011 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489478 0.939015 -0.000000 2 6 0 0.463607 0.142455 1.254980 3 6 0 0.463607 -1.199598 1.242422 4 6 0 0.435737 -1.915927 0.000000 5 6 0 0.463607 -1.199598 -1.242422 6 6 0 0.463607 0.142455 -1.254980 7 1 0 0.455349 0.691430 -2.189783 8 1 0 0.468122 -1.761019 -2.171699 9 7 0 0.346448 -3.233989 0.000000 10 1 0 0.333194 -3.767552 -0.862560 11 1 0 0.333194 -3.767552 0.862560 12 1 0 0.468122 -1.761019 2.171699 13 1 0 0.455349 0.691430 2.189783 14 7 0 -0.642253 2.021981 -0.000000 15 8 0 -1.156902 2.195639 1.111142 16 8 0 -1.156902 2.195639 -1.111142 17 1 0 1.389863 1.575297 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0608937 0.9120606 0.7668587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 512.1663761985 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.84D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999939 0.000000 0.000000 -0.011037 Ang= -1.26 deg. Initial guess 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") 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) = -492.568961504 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007805603 0.015392176 -0.004307823 2 6 -0.002906312 -0.000232946 -0.000297673 3 6 -0.005000061 0.000471674 0.003683582 4 6 0.007625190 -0.002202198 0.005891717 5 6 0.002431039 0.001674239 -0.005484417 6 6 -0.000883966 0.000094328 -0.002792710 7 1 0.000355758 -0.000296071 0.001785406 8 1 -0.001373197 -0.000535514 0.000093967 9 7 -0.003490010 0.002865156 -0.002452997 10 1 -0.001744867 -0.000693839 -0.000175450 11 1 -0.000457185 -0.000485455 -0.001764106 12 1 -0.000136454 -0.000335373 -0.001431845 13 1 0.001842929 -0.000055403 -0.000049367 14 7 0.044240717 -0.050915281 0.029180656 15 8 0.000119166 0.018988905 -0.034500489 16 8 -0.035792429 0.013177376 0.009804859 17 1 0.002975285 0.003088226 0.002816692 ------------------------------------------------------------------- Cartesian Forces: Max 0.050915281 RMS 0.013345156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030026398 RMS 0.007718281 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 3 5 4 DE= 1.27D-02 DEPred=-2.94D-03 R=-4.30D+00 Trust test=-4.30D+00 RLast= 6.64D-01 DXMaxT set to 6.87D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00818 0.01502 0.01628 0.01910 Eigenvalues --- 0.01993 0.02364 0.02836 0.03189 0.03243 Eigenvalues --- 0.03490 0.04347 0.05961 0.06858 0.08246 Eigenvalues --- 0.15652 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16044 0.17569 0.19381 0.21982 0.22676 Eigenvalues --- 0.24987 0.25000 0.27114 0.28426 0.30847 Eigenvalues --- 0.31201 0.31965 0.33073 0.33218 0.33237 Eigenvalues --- 0.33245 0.41638 0.41690 0.48650 0.52639 Eigenvalues --- 0.56758 0.57603 0.61747 0.70864 0.79009 RFO step: Lambda=-2.80124589D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.86727. Iteration 1 RMS(Cart)= 0.07193033 RMS(Int)= 0.01113080 Iteration 2 RMS(Cart)= 0.01101480 RMS(Int)= 0.00119817 Iteration 3 RMS(Cart)= 0.00016201 RMS(Int)= 0.00118771 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00118771 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80938 -0.00054 0.00461 -0.00864 -0.00402 2.80535 R2 2.80938 -0.00054 0.00461 -0.00864 -0.00402 2.80535 R3 2.96008 0.00809 -0.02563 0.04410 0.01847 2.97855 R4 2.08346 -0.00009 -0.00751 0.00772 0.00021 2.08367 R5 2.53622 -0.00133 0.00038 -0.00100 -0.00062 2.53561 R6 2.04868 -0.00173 -0.00698 0.00541 -0.00156 2.04712 R7 2.71063 0.00450 -0.00113 0.01953 0.01839 2.72902 R8 2.05170 -0.00138 -0.00696 0.00566 -0.00129 2.05040 R9 2.71063 0.00450 -0.00113 0.01953 0.01839 2.72902 R10 2.49648 -0.00721 -0.00566 -0.00661 -0.01227 2.48422 R11 2.53622 -0.00133 0.00038 -0.00100 -0.00062 2.53561 R12 2.05170 -0.00138 -0.00696 0.00566 -0.00129 2.05040 R13 2.04868 -0.00173 -0.00698 0.00541 -0.00156 2.04712 R14 1.91681 -0.00165 -0.00385 0.00100 -0.00285 1.91397 R15 1.91681 -0.00165 -0.00385 0.00100 -0.00285 1.91397 R16 2.33720 -0.03003 -0.03121 -0.02096 -0.05216 2.28504 R17 2.33720 -0.03003 -0.03121 -0.02096 -0.05216 2.28504 A1 2.01000 0.00323 0.01602 -0.01281 0.00323 2.01323 A2 1.93678 -0.00156 -0.00850 0.01037 0.00178 1.93856 A3 1.90015 -0.00174 -0.00317 -0.00053 -0.00365 1.89650 A4 1.93678 -0.00156 -0.00850 0.01037 0.00178 1.93856 A5 1.90015 -0.00174 -0.00317 -0.00053 -0.00365 1.89650 A6 1.76302 0.00331 0.00607 -0.00639 -0.00031 1.76271 A7 2.12690 -0.00070 -0.00919 0.01271 0.00352 2.13042 A8 2.04509 0.00096 0.00676 -0.00993 -0.00315 2.04194 A9 2.11114 -0.00027 0.00229 -0.00265 -0.00034 2.11080 A10 2.10305 -0.00124 -0.00825 0.00415 -0.00413 2.09892 A11 2.10490 0.00025 -0.00412 0.01128 0.00717 2.11207 A12 2.07511 0.00099 0.01245 -0.01563 -0.00316 2.07195 A13 2.09493 0.00063 0.01969 -0.02318 -0.00346 2.09147 A14 2.09389 -0.00031 -0.01059 0.01243 0.00196 2.09585 A15 2.09389 -0.00031 -0.01059 0.01243 0.00196 2.09585 A16 2.10305 -0.00124 -0.00825 0.00415 -0.00413 2.09892 A17 2.07511 0.00099 0.01245 -0.01563 -0.00316 2.07195 A18 2.10490 0.00025 -0.00412 0.01128 0.00717 2.11207 A19 2.12690 -0.00070 -0.00919 0.01271 0.00352 2.13042 A20 2.04509 0.00096 0.00676 -0.00993 -0.00315 2.04194 A21 2.11114 -0.00027 0.00229 -0.00265 -0.00034 2.11080 A22 2.12434 -0.00043 -0.00180 -0.00140 -0.00251 2.12182 A23 2.12434 -0.00043 -0.00180 -0.00140 -0.00251 2.12182 A24 2.03338 0.00090 -0.00378 0.00922 0.00613 2.03950 A25 1.97983 0.01874 0.03667 0.00960 0.05243 2.03225 A26 1.97983 0.01874 0.03667 0.00960 0.05243 2.03225 A27 2.23225 -0.01854 0.00099 -0.02108 -0.01393 2.21832 D1 0.03823 0.00027 -0.02295 0.04885 0.02595 0.06418 D2 -3.11455 0.00008 -0.03242 0.06216 0.02985 -3.08471 D3 2.25689 -0.00057 -0.02891 0.06162 0.03272 2.28962 D4 -0.89589 -0.00076 -0.03838 0.07493 0.03662 -0.85927 D5 -2.10091 0.00163 -0.02769 0.05901 0.03130 -2.06960 D6 1.02950 0.00144 -0.03715 0.07232 0.03520 1.06470 D7 -0.03823 -0.00027 0.02295 -0.04885 -0.02595 -0.06418 D8 3.11455 -0.00008 0.03242 -0.06216 -0.02985 3.08471 D9 -2.25689 0.00057 0.02891 -0.06162 -0.03272 -2.28962 D10 0.89589 0.00076 0.03838 -0.07493 -0.03662 0.85927 D11 2.10091 -0.00163 0.02769 -0.05901 -0.03130 2.06960 D12 -1.02950 -0.00144 0.03715 -0.07232 -0.03520 -1.06470 D13 0.23727 0.01642 0.21852 -0.00458 0.21406 0.45133 D14 -2.49550 -0.01822 -0.22629 0.00498 -0.22131 -2.71681 D15 2.49550 0.01822 0.22629 -0.00498 0.22131 2.71681 D16 -0.23727 -0.01642 -0.21852 0.00458 -0.21406 -0.45133 D17 -1.77521 0.01732 0.22241 -0.00478 0.21769 -1.55752 D18 1.77521 -0.01732 -0.22241 0.00478 -0.21769 1.55752 D19 -0.04304 -0.00004 0.01687 -0.03387 -0.01683 -0.05987 D20 3.11627 -0.00004 0.01021 -0.02058 -0.01027 3.10600 D21 3.11016 0.00015 0.02664 -0.04764 -0.02086 3.08930 D22 -0.01371 0.00014 0.01998 -0.03435 -0.01431 -0.02802 D23 0.04513 -0.00008 -0.00838 0.01410 0.00589 0.05102 D24 -3.06327 -0.00051 0.02488 -0.04472 -0.01994 -3.08321 D25 -3.11388 -0.00008 -0.00193 0.00130 -0.00041 -3.11429 D26 0.06090 -0.00051 0.03134 -0.05752 -0.02624 0.03466 D27 -0.04513 0.00008 0.00838 -0.01410 -0.00589 -0.05102 D28 3.11388 0.00008 0.00193 -0.00130 0.00041 3.11429 D29 3.06327 0.00051 -0.02488 0.04472 0.01994 3.08321 D30 -0.06090 0.00051 -0.03134 0.05752 0.02624 -0.03466 D31 -3.13171 -0.00024 0.02797 -0.04595 -0.01814 3.13334 D32 -0.04306 0.00068 -0.05996 0.10405 0.04393 0.00088 D33 0.04306 -0.00068 0.05996 -0.10405 -0.04393 -0.00088 D34 3.13171 0.00024 -0.02797 0.04595 0.01814 -3.13334 D35 0.04304 0.00004 -0.01687 0.03387 0.01683 0.05987 D36 -3.11016 -0.00015 -0.02664 0.04764 0.02086 -3.08930 D37 -3.11627 0.00004 -0.01021 0.02058 0.01027 -3.10600 D38 0.01371 -0.00014 -0.01998 0.03435 0.01431 0.02802 Item Value Threshold Converged? Maximum Force 0.030026 0.000450 NO RMS Force 0.007718 0.000300 NO Maximum Displacement 0.329649 0.001800 NO RMS Displacement 0.075861 0.001200 NO Predicted change in Energy=-1.907688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119917 0.034729 0.101754 2 6 0 -0.050638 -0.073488 1.572476 3 6 0 0.984869 0.031525 2.419285 4 6 0 2.328110 0.182911 1.911037 5 6 0 2.550456 0.284882 0.487767 6 6 0 1.521043 0.180855 -0.366559 7 1 0 1.681262 0.207468 -1.437602 8 1 0 3.564324 0.423950 0.127191 9 7 0 3.346615 0.219453 2.741376 10 1 0 4.298350 0.317752 2.409177 11 1 0 3.217241 0.142798 3.742978 12 1 0 0.836209 -0.017538 3.492959 13 1 0 -1.056619 -0.235599 1.940215 14 7 0 -0.605298 -1.150954 -0.641593 15 8 0 -1.540252 -1.656356 -0.064906 16 8 0 -0.183873 -1.436855 -1.738316 17 1 0 -0.464345 0.897606 -0.258634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484528 0.000000 3 C 2.473682 1.341785 0.000000 4 C 2.858598 2.416362 1.444137 0.000000 5 C 2.473682 2.840899 2.499202 1.444137 0.000000 6 C 1.484528 2.508930 2.840899 2.416362 1.341785 7 H 2.199375 3.484104 3.923199 3.410630 2.113891 8 H 3.466422 3.924824 3.472935 2.183674 1.085028 9 N 4.172926 3.604645 2.391005 1.314591 2.391005 10 H 4.781591 4.445991 3.325836 2.036706 2.597697 11 H 4.781591 3.928981 2.597697 2.036706 3.325836 12 H 3.466422 2.116101 1.085028 2.183674 3.472935 13 H 2.199375 1.083287 2.113891 3.410630 3.923199 14 N 1.576181 2.524021 3.646349 4.110961 3.646349 15 O 2.375649 2.721294 3.923822 4.717147 4.561551 16 O 2.375649 3.582997 4.561551 4.717147 3.923822 17 H 1.102632 2.113562 3.165686 3.607778 3.165686 6 7 8 9 10 6 C 0.000000 7 H 1.083287 0.000000 8 H 2.116101 2.457919 0.000000 9 N 3.604645 4.498600 2.631194 0.000000 10 H 3.928981 4.653925 2.399486 1.012828 0.000000 11 H 4.445991 5.403871 3.643272 1.012828 1.725814 12 H 3.924824 5.007512 4.354988 2.631194 3.643272 13 H 3.484104 4.370577 5.007512 4.498600 5.403871 14 N 2.524021 2.776202 4.522953 5.379602 5.959032 15 O 3.582997 3.966899 5.515548 5.939305 6.641345 16 O 2.721294 2.504587 4.581670 5.939305 6.353792 17 H 2.113562 2.543596 4.074725 4.897282 5.489691 11 12 13 14 15 11 H 0.000000 12 H 2.399486 0.000000 13 H 4.653925 2.457919 0.000000 14 N 5.959032 4.522953 2.776202 0.000000 15 O 6.353792 4.581670 2.504587 1.209189 0.000000 16 O 6.641345 5.515548 3.966899 1.209189 2.165236 17 H 5.489691 4.074725 2.543596 2.088809 2.778098 16 17 16 O 0.000000 17 H 2.778098 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458623 0.877210 -0.000000 2 6 0 0.415479 0.084569 1.254465 3 6 0 0.415479 -1.257207 1.249601 4 6 0 0.383590 -1.980403 0.000000 5 6 0 0.415479 -1.257207 -1.249601 6 6 0 0.415479 0.084569 -1.254465 7 1 0 0.390649 0.638158 -2.185288 8 1 0 0.416682 -1.819611 -2.177494 9 7 0 0.317316 -3.293322 0.000000 10 1 0 0.286647 -3.822729 -0.862907 11 1 0 0.286647 -3.822729 0.862907 12 1 0 0.416682 -1.819611 2.177494 13 1 0 0.390649 0.638158 2.185288 14 7 0 -0.648778 1.998820 -0.000000 15 8 0 -1.016819 2.392042 1.082618 16 8 0 -1.016819 2.392042 -1.082618 17 1 0 1.376613 1.488022 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2283985 0.8720392 0.7326035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.2424039124 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.97D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999964 0.000000 -0.000000 0.008538 Ang= 0.98 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999809 -0.000000 0.000000 0.019546 Ang= 2.24 deg. Initial guess 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") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -492.583052921 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001619473 0.000536963 0.001383093 2 6 -0.001833846 -0.001086649 0.000142568 3 6 0.001419955 -0.000278862 0.000468403 4 6 -0.001888337 0.002424606 -0.001212551 5 6 0.000794482 -0.000380082 0.001240070 6 6 -0.000118507 -0.000809058 -0.001973703 7 1 0.000309522 0.000350683 0.000558010 8 1 -0.000980758 -0.000807683 -0.000245784 9 7 -0.000767492 0.000095577 -0.000609552 10 1 -0.000236004 -0.000083886 0.000091997 11 1 0.000048955 -0.000037771 -0.000259567 12 1 -0.000346424 -0.000705030 -0.001028383 13 1 0.000562369 0.000391600 0.000246064 14 7 -0.001511392 -0.004606161 -0.001829245 15 8 -0.000561382 0.002541828 0.003438120 16 8 0.002885454 0.003099625 -0.000814360 17 1 0.000603932 -0.000645698 0.000404819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606161 RMS 0.001400292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006331834 RMS 0.001086805 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= -1.43D-03 DEPred=-1.91D-03 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.1561D+00 1.0765D+00 Trust test= 7.49D-01 RLast= 3.59D-01 DXMaxT set to 1.08D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00787 0.01504 0.01687 0.01926 Eigenvalues --- 0.01993 0.02356 0.03018 0.03182 0.03241 Eigenvalues --- 0.03477 0.04296 0.05901 0.06860 0.07743 Eigenvalues --- 0.15789 0.15992 0.15995 0.15999 0.16000 Eigenvalues --- 0.16098 0.17652 0.20848 0.21966 0.22979 Eigenvalues --- 0.24999 0.25000 0.26019 0.30619 0.31203 Eigenvalues --- 0.31866 0.32330 0.33119 0.33218 0.33237 Eigenvalues --- 0.33280 0.41644 0.41690 0.48505 0.52653 Eigenvalues --- 0.56728 0.57603 0.62853 0.70860 0.79208 RFO step: Lambda=-3.41822942D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.14491. Iteration 1 RMS(Cart)= 0.01982088 RMS(Int)= 0.00016982 Iteration 2 RMS(Cart)= 0.00023586 RMS(Int)= 0.00010732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010732 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80535 -0.00054 0.00135 -0.00359 -0.00223 2.80313 R2 2.80535 -0.00054 0.00135 -0.00359 -0.00223 2.80313 R3 2.97855 -0.00153 -0.00696 0.00382 -0.00314 2.97541 R4 2.08367 -0.00096 -0.00129 -0.00126 -0.00255 2.08112 R5 2.53561 -0.00123 0.00015 -0.00201 -0.00186 2.53375 R6 2.04712 -0.00050 -0.00094 -0.00041 -0.00135 2.04577 R7 2.72902 -0.00125 -0.00285 0.00220 -0.00066 2.72836 R8 2.05040 -0.00094 -0.00097 -0.00153 -0.00250 2.04790 R9 2.72902 -0.00125 -0.00285 0.00220 -0.00066 2.72836 R10 2.48422 -0.00123 0.00083 -0.00369 -0.00286 2.48136 R11 2.53561 -0.00123 0.00015 -0.00201 -0.00186 2.53375 R12 2.05040 -0.00094 -0.00097 -0.00153 -0.00250 2.04790 R13 2.04712 -0.00050 -0.00094 -0.00041 -0.00135 2.04577 R14 1.91397 -0.00026 -0.00023 -0.00043 -0.00067 1.91330 R15 1.91397 -0.00026 -0.00023 -0.00043 -0.00067 1.91330 R16 2.28504 0.00101 0.00234 -0.00439 -0.00204 2.28299 R17 2.28504 0.00101 0.00234 -0.00439 -0.00204 2.28299 A1 2.01323 0.00171 0.00221 0.00595 0.00814 2.02137 A2 1.93856 -0.00072 -0.00168 0.00050 -0.00120 1.93736 A3 1.89650 -0.00035 -0.00000 -0.00182 -0.00179 1.89471 A4 1.93856 -0.00072 -0.00168 0.00050 -0.00120 1.93736 A5 1.89650 -0.00035 -0.00000 -0.00182 -0.00179 1.89471 A6 1.76271 0.00024 0.00106 -0.00493 -0.00389 1.75882 A7 2.13042 -0.00123 -0.00205 -0.00353 -0.00566 2.12476 A8 2.04194 0.00105 0.00159 0.00325 0.00483 2.04677 A9 2.11080 0.00018 0.00043 0.00019 0.00062 2.11142 A10 2.09892 -0.00036 -0.00078 -0.00086 -0.00171 2.09721 A11 2.11207 -0.00040 -0.00173 0.00001 -0.00168 2.11039 A12 2.07195 0.00075 0.00254 0.00077 0.00335 2.07530 A13 2.09147 0.00146 0.00379 0.00135 0.00511 2.09658 A14 2.09585 -0.00073 -0.00205 -0.00070 -0.00266 2.09319 A15 2.09585 -0.00073 -0.00205 -0.00070 -0.00266 2.09319 A16 2.09892 -0.00036 -0.00078 -0.00086 -0.00171 2.09721 A17 2.07195 0.00075 0.00254 0.00077 0.00335 2.07530 A18 2.11207 -0.00040 -0.00173 0.00001 -0.00168 2.11039 A19 2.13042 -0.00123 -0.00205 -0.00353 -0.00566 2.12476 A20 2.04194 0.00105 0.00159 0.00325 0.00483 2.04677 A21 2.11080 0.00018 0.00043 0.00019 0.00062 2.11142 A22 2.12182 0.00001 0.00006 -0.00080 -0.00023 2.12160 A23 2.12182 0.00001 0.00006 -0.00080 -0.00023 2.12160 A24 2.03950 -0.00001 -0.00152 0.00136 0.00035 2.03985 A25 2.03225 -0.00318 -0.00147 -0.00813 -0.00947 2.02278 A26 2.03225 -0.00318 -0.00147 -0.00813 -0.00947 2.02278 A27 2.21832 0.00633 0.00218 0.01620 0.01851 2.23683 D1 0.06418 0.00055 -0.00760 0.03783 0.03026 0.09444 D2 -3.08471 0.00029 -0.00974 0.02455 0.01484 -3.06986 D3 2.28962 0.00034 -0.00957 0.04402 0.03446 2.32407 D4 -0.85927 0.00009 -0.01172 0.03074 0.01904 -0.84023 D5 -2.06960 0.00008 -0.00916 0.03746 0.02830 -2.04130 D6 1.06470 -0.00018 -0.01131 0.02418 0.01288 1.07758 D7 -0.06418 -0.00055 0.00760 -0.03783 -0.03026 -0.09444 D8 3.08471 -0.00029 0.00974 -0.02455 -0.01484 3.06986 D9 -2.28962 -0.00034 0.00957 -0.04402 -0.03446 -2.32407 D10 0.85927 -0.00009 0.01172 -0.03074 -0.01904 0.84023 D11 2.06960 -0.00008 0.00916 -0.03746 -0.02830 2.04130 D12 -1.06470 0.00018 0.01131 -0.02418 -0.01288 -1.07758 D13 0.45133 -0.00015 0.00549 -0.00367 0.00186 0.45320 D14 -2.71681 -0.00096 -0.00574 -0.00519 -0.01089 -2.72771 D15 2.71681 0.00096 0.00574 0.00519 0.01089 2.72771 D16 -0.45133 0.00015 -0.00549 0.00367 -0.00186 -0.45320 D17 -1.55752 0.00040 0.00562 0.00076 0.00638 -1.55114 D18 1.55752 -0.00040 -0.00562 -0.00076 -0.00638 1.55114 D19 -0.05987 0.00013 0.00526 -0.01180 -0.00644 -0.06631 D20 3.10600 0.00010 0.00319 -0.00821 -0.00497 3.10103 D21 3.08930 0.00039 0.00747 0.00199 0.00952 3.09882 D22 -0.02802 0.00036 0.00541 0.00557 0.01100 -0.01702 D23 0.05102 -0.00068 -0.00225 -0.01639 -0.01858 0.03245 D24 -3.08321 -0.00013 0.00705 -0.00961 -0.00259 -3.08580 D25 -3.11429 -0.00067 -0.00026 -0.01990 -0.02009 -3.13438 D26 0.03466 -0.00011 0.00904 -0.01313 -0.00410 0.03056 D27 -0.05102 0.00068 0.00225 0.01639 0.01858 -0.03245 D28 3.11429 0.00067 0.00026 0.01990 0.02009 3.13438 D29 3.08321 0.00013 -0.00705 0.00961 0.00259 3.08580 D30 -0.03466 0.00011 -0.00904 0.01313 0.00410 -0.03056 D31 3.13334 -0.00032 0.00730 -0.02013 -0.01287 3.12047 D32 0.00088 -0.00023 -0.01638 0.01335 -0.00306 -0.00218 D33 -0.00088 0.00023 0.01638 -0.01335 0.00306 0.00218 D34 -3.13334 0.00032 -0.00730 0.02013 0.01287 -3.12047 D35 0.05987 -0.00013 -0.00526 0.01180 0.00644 0.06631 D36 -3.08930 -0.00039 -0.00747 -0.00199 -0.00952 -3.09882 D37 -3.10600 -0.00010 -0.00319 0.00821 0.00497 -3.10103 D38 0.02802 -0.00036 -0.00541 -0.00557 -0.01100 0.01702 Item Value Threshold Converged? Maximum Force 0.006332 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.060771 0.001800 NO RMS Displacement 0.019831 0.001200 NO Predicted change in Energy=-2.167126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128281 0.025356 0.107304 2 6 0 -0.047128 -0.096094 1.575231 3 6 0 0.986416 0.021522 2.421223 4 6 0 2.326172 0.191208 1.910554 5 6 0 2.553936 0.275191 0.487320 6 6 0 1.527337 0.158700 -0.367240 7 1 0 1.688165 0.180241 -1.437583 8 1 0 3.566758 0.409343 0.125923 9 7 0 3.342131 0.242896 2.740817 10 1 0 4.293320 0.343091 2.408693 11 1 0 3.212471 0.168178 3.742172 12 1 0 0.837360 -0.032353 3.493274 13 1 0 -1.051657 -0.263141 1.942629 14 7 0 -0.615310 -1.138906 -0.648128 15 8 0 -1.558416 -1.625002 -0.070385 16 8 0 -0.197069 -1.404696 -1.749925 17 1 0 -0.445394 0.897603 -0.243275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483351 0.000000 3 C 2.467921 1.340802 0.000000 4 C 2.847797 2.414030 1.443788 0.000000 5 C 2.467921 2.843755 2.502289 1.443788 0.000000 6 C 1.483351 2.513375 2.843755 2.414030 1.340802 7 H 2.200887 3.487786 3.925306 3.408400 2.112777 8 H 3.459901 3.926338 3.475194 2.184386 1.083703 9 N 4.160714 3.600081 2.387580 1.313080 2.387580 10 H 4.769161 4.441513 3.322526 2.034916 2.592632 11 H 4.769161 3.923068 2.592632 2.034916 3.322526 12 H 3.459901 2.113118 1.083703 2.184386 3.475194 13 H 2.200887 1.082573 2.112777 3.408400 3.925306 14 N 1.574519 2.520637 3.651443 4.119269 3.651443 15 O 2.366474 2.707324 3.923687 4.723639 4.564341 16 O 2.366474 3.576532 4.564341 4.723639 3.923687 17 H 1.101283 2.110216 3.149150 3.580440 3.149150 6 7 8 9 10 6 C 0.000000 7 H 1.082573 0.000000 8 H 2.113118 2.454821 0.000000 9 N 3.600081 4.494280 2.629797 0.000000 10 H 3.923068 4.648353 2.396522 1.012476 0.000000 11 H 4.441513 5.399400 3.641557 1.012476 1.725397 12 H 3.926338 5.008234 4.357036 2.629797 3.641557 13 H 3.487786 4.373676 5.008234 4.494280 5.399400 14 N 2.520637 2.769365 4.526137 5.390330 5.969516 15 O 3.576532 3.958336 5.517653 5.950399 6.652972 16 O 2.707324 2.482678 4.579949 5.950399 6.364939 17 H 2.110216 2.548147 4.058579 4.866085 5.458555 11 12 13 14 15 11 H 0.000000 12 H 2.396522 0.000000 13 H 4.648353 2.454821 0.000000 14 N 5.969516 4.526137 2.769365 0.000000 15 O 6.364939 4.579949 2.482678 1.208108 0.000000 16 O 6.652972 5.517653 3.958336 1.208108 2.173167 17 H 5.458555 4.058579 2.548147 2.083301 2.762651 16 17 16 O 0.000000 17 H 2.762651 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451860 0.860947 0.000000 2 6 0 0.388659 0.075407 1.256687 3 6 0 0.388659 -1.265383 1.251145 4 6 0 0.368450 -1.985628 -0.000000 5 6 0 0.388659 -1.265383 -1.251145 6 6 0 0.388659 0.075407 -1.256687 7 1 0 0.363992 0.628738 -2.186838 8 1 0 0.379773 -1.826018 -2.178518 9 7 0 0.305068 -3.297178 -0.000000 10 1 0 0.271330 -3.826063 -0.862699 11 1 0 0.271330 -3.826063 0.862699 12 1 0 0.379773 -1.826018 2.178518 13 1 0 0.363992 0.628738 2.186838 14 7 0 -0.621481 2.012923 0.000000 15 8 0 -0.965544 2.413526 1.086584 16 8 0 -0.965544 2.413526 -1.086584 17 1 0 1.383722 1.447850 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2611885 0.8726617 0.7302661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.6850889338 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.96D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999979 -0.000000 0.000000 0.006459 Ang= 0.74 deg. Initial guess 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") 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) = -492.583287645 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000781338 -0.001018664 0.000499693 2 6 -0.000811907 0.000724408 -0.000169379 3 6 0.001620049 0.000020915 -0.000127838 4 6 -0.001766479 0.000405864 -0.001378578 5 6 0.000222128 -0.000205309 0.001596824 6 6 -0.000430703 0.000786098 -0.000639683 7 1 0.000018621 -0.000063848 0.000154536 8 1 -0.000019551 -0.000566229 -0.000092007 9 7 0.000590400 0.000255016 0.000511998 10 1 0.000050624 0.000121864 0.000113150 11 1 0.000104976 0.000130660 0.000046094 12 1 -0.000021379 -0.000566525 -0.000089752 13 1 0.000161750 -0.000040685 -0.000022048 14 7 0.000403812 0.001324721 0.000501072 15 8 -0.001560559 -0.000954894 0.000755833 16 8 0.000517374 -0.000618624 -0.001807782 17 1 0.000139507 0.000265232 0.000147867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807782 RMS 0.000718943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963951 RMS 0.000419568 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 7 DE= -2.35D-04 DEPred=-2.17D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.8105D+00 3.1389D-01 Trust test= 1.08D+00 RLast= 1.05D-01 DXMaxT set to 1.08D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00636 0.01502 0.01703 0.01973 Eigenvalues --- 0.01993 0.02357 0.02904 0.03071 0.03238 Eigenvalues --- 0.03242 0.04258 0.05938 0.06905 0.07773 Eigenvalues --- 0.15747 0.15985 0.15992 0.15996 0.16000 Eigenvalues --- 0.16076 0.17774 0.20678 0.21959 0.22978 Eigenvalues --- 0.24994 0.25000 0.26563 0.30564 0.31205 Eigenvalues --- 0.31965 0.33026 0.33199 0.33218 0.33237 Eigenvalues --- 0.37356 0.41649 0.41690 0.50166 0.52657 Eigenvalues --- 0.57603 0.58230 0.62335 0.70873 0.79492 RFO step: Lambda=-9.87089208D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10186. Iteration 1 RMS(Cart)= 0.01818469 RMS(Int)= 0.00009058 Iteration 2 RMS(Cart)= 0.00016624 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 ClnCor: largest displacement from symmetrization is 5.23D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80313 -0.00009 -0.00023 -0.00074 -0.00096 2.80217 R2 2.80313 -0.00009 -0.00023 -0.00074 -0.00096 2.80217 R3 2.97541 0.00075 -0.00032 0.00343 0.00311 2.97852 R4 2.08112 0.00009 -0.00026 0.00024 -0.00001 2.08111 R5 2.53375 0.00047 -0.00019 0.00059 0.00040 2.53415 R6 2.04577 -0.00015 -0.00014 -0.00048 -0.00061 2.04515 R7 2.72836 -0.00108 -0.00007 -0.00165 -0.00172 2.72665 R8 2.04790 -0.00006 -0.00026 -0.00027 -0.00053 2.04737 R9 2.72836 -0.00108 -0.00007 -0.00165 -0.00172 2.72665 R10 2.48136 0.00102 -0.00029 0.00187 0.00158 2.48294 R11 2.53375 0.00047 -0.00019 0.00059 0.00040 2.53415 R12 2.04790 -0.00006 -0.00026 -0.00027 -0.00053 2.04737 R13 2.04577 -0.00015 -0.00014 -0.00048 -0.00061 2.04515 R14 1.91330 0.00002 -0.00007 0.00006 -0.00001 1.91329 R15 1.91330 0.00002 -0.00007 0.00006 -0.00001 1.91329 R16 2.28299 0.00196 -0.00021 0.00262 0.00241 2.28540 R17 2.28299 0.00196 -0.00021 0.00262 0.00241 2.28540 A1 2.02137 -0.00014 0.00083 0.00119 0.00197 2.02333 A2 1.93736 0.00020 -0.00012 0.00435 0.00421 1.94157 A3 1.89471 -0.00009 -0.00018 -0.00447 -0.00465 1.89006 A4 1.93736 0.00020 -0.00012 0.00435 0.00421 1.94157 A5 1.89471 -0.00009 -0.00018 -0.00447 -0.00465 1.89006 A6 1.75882 -0.00010 -0.00040 -0.00198 -0.00237 1.75645 A7 2.12476 -0.00017 -0.00058 -0.00159 -0.00221 2.12256 A8 2.04677 0.00013 0.00049 0.00137 0.00188 2.04865 A9 2.11142 0.00004 0.00006 0.00023 0.00030 2.11173 A10 2.09721 0.00016 -0.00017 0.00053 0.00031 2.09752 A11 2.11039 -0.00018 -0.00017 -0.00110 -0.00125 2.10914 A12 2.07530 0.00002 0.00034 0.00053 0.00090 2.07620 A13 2.09658 0.00018 0.00052 0.00045 0.00092 2.09750 A14 2.09319 -0.00009 -0.00027 -0.00027 -0.00052 2.09266 A15 2.09319 -0.00009 -0.00027 -0.00027 -0.00052 2.09266 A16 2.09721 0.00016 -0.00017 0.00053 0.00031 2.09752 A17 2.07530 0.00002 0.00034 0.00053 0.00090 2.07620 A18 2.11039 -0.00018 -0.00017 -0.00110 -0.00125 2.10914 A19 2.12476 -0.00017 -0.00058 -0.00159 -0.00221 2.12256 A20 2.04677 0.00013 0.00049 0.00137 0.00188 2.04865 A21 2.11142 0.00004 0.00006 0.00023 0.00030 2.11173 A22 2.12160 0.00008 -0.00002 0.00042 0.00040 2.12199 A23 2.12160 0.00008 -0.00002 0.00042 0.00040 2.12199 A24 2.03985 -0.00015 0.00004 -0.00076 -0.00073 2.03912 A25 2.02278 0.00019 -0.00097 0.00033 -0.00064 2.02214 A26 2.02278 0.00019 -0.00097 0.00033 -0.00064 2.02214 A27 2.23683 -0.00038 0.00189 -0.00052 0.00136 2.23819 D1 0.09444 -0.00013 0.00308 0.01062 0.01370 0.10814 D2 -3.06986 -0.00006 0.00151 0.01100 0.01252 -3.05735 D3 2.32407 0.00021 0.00351 0.02172 0.02524 2.34931 D4 -0.84023 0.00028 0.00194 0.02211 0.02405 -0.81617 D5 -2.04130 0.00015 0.00288 0.01918 0.02206 -2.01924 D6 1.07758 0.00022 0.00131 0.01956 0.02087 1.09846 D7 -0.09444 0.00013 -0.00308 -0.01062 -0.01370 -0.10814 D8 3.06986 0.00006 -0.00151 -0.01100 -0.01252 3.05735 D9 -2.32407 -0.00021 -0.00351 -0.02172 -0.02524 -2.34931 D10 0.84023 -0.00028 -0.00194 -0.02211 -0.02405 0.81617 D11 2.04130 -0.00015 -0.00288 -0.01918 -0.02206 2.01924 D12 -1.07758 -0.00022 -0.00131 -0.01956 -0.02087 -1.09846 D13 0.45320 -0.00008 0.00019 -0.00605 -0.00586 0.44734 D14 -2.72771 -0.00005 -0.00111 -0.00279 -0.00390 -2.73161 D15 2.72771 0.00005 0.00111 0.00279 0.00390 2.73161 D16 -0.45320 0.00008 -0.00019 0.00605 0.00586 -0.44734 D17 -1.55114 -0.00002 0.00065 -0.00163 -0.00098 -1.55212 D18 1.55114 0.00002 -0.00065 0.00163 0.00098 1.55212 D19 -0.06631 0.00024 -0.00066 0.00196 0.00132 -0.06499 D20 3.10103 0.00022 -0.00051 0.00377 0.00327 3.10430 D21 3.09882 0.00017 0.00097 0.00155 0.00252 3.10135 D22 -0.01702 0.00014 0.00112 0.00336 0.00448 -0.01254 D23 0.03245 -0.00035 -0.00189 -0.01509 -0.01698 0.01547 D24 -3.08580 -0.00032 -0.00026 -0.01129 -0.01155 -3.09734 D25 -3.13438 -0.00033 -0.00205 -0.01689 -0.01893 3.12988 D26 0.03056 -0.00030 -0.00042 -0.01308 -0.01350 0.01707 D27 -0.03245 0.00035 0.00189 0.01509 0.01698 -0.01547 D28 3.13438 0.00033 0.00205 0.01689 0.01893 -3.12988 D29 3.08580 0.00032 0.00026 0.01129 0.01155 3.09734 D30 -0.03056 0.00030 0.00042 0.01308 0.01350 -0.01707 D31 3.12047 0.00009 -0.00131 0.00091 -0.00039 3.12008 D32 -0.00218 -0.00011 -0.00031 -0.00470 -0.00500 -0.00719 D33 0.00218 0.00011 0.00031 0.00470 0.00500 0.00719 D34 -3.12047 -0.00009 0.00131 -0.00091 0.00039 -3.12008 D35 0.06631 -0.00024 0.00066 -0.00196 -0.00132 0.06499 D36 -3.09882 -0.00017 -0.00097 -0.00155 -0.00252 -3.10135 D37 -3.10103 -0.00022 0.00051 -0.00377 -0.00327 -3.10430 D38 0.01702 -0.00014 -0.00112 -0.00336 -0.00448 0.01254 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.054910 0.001800 NO RMS Displacement 0.018180 0.001200 NO Predicted change in Energy=-5.193378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133127 0.017646 0.110220 2 6 0 -0.043224 -0.110497 1.576952 3 6 0 0.990398 0.011561 2.422554 4 6 0 2.327563 0.193958 1.912042 5 6 0 2.557347 0.265138 0.489357 6 6 0 1.531672 0.144367 -0.366051 7 1 0 1.693702 0.158676 -1.436005 8 1 0 3.570661 0.391420 0.127346 9 7 0 3.342436 0.262963 2.743697 10 1 0 4.292940 0.372108 2.412448 11 1 0 3.212340 0.197235 3.745620 12 1 0 0.841854 -0.050179 3.493968 13 1 0 -1.046200 -0.284718 1.944304 14 7 0 -0.630670 -1.126589 -0.658963 15 8 0 -1.580319 -1.606012 -0.083696 16 8 0 -0.217083 -1.385401 -1.765566 17 1 0 -0.429175 0.901461 -0.229622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482843 0.000000 3 C 2.466138 1.341013 0.000000 4 C 2.844854 2.413629 1.442879 0.000000 5 C 2.466138 2.843753 2.501376 1.442879 0.000000 6 C 1.482843 2.514063 2.843753 2.413629 1.341013 7 H 2.201385 3.488162 3.924890 3.407703 2.112874 8 H 3.457838 3.925996 3.474195 2.183901 1.083423 9 N 4.158732 3.600480 2.387136 1.313918 2.387136 10 H 4.767593 4.442215 3.322180 2.035891 2.592683 11 H 4.767593 3.923840 2.592683 2.035891 3.322180 12 H 3.457838 2.112333 1.083423 2.183901 3.474195 13 H 2.201385 1.082248 2.112874 3.407703 3.924890 14 N 1.576166 2.525243 3.663194 4.135825 3.663194 15 O 2.368494 2.712375 3.937819 4.742826 4.577102 16 O 2.368494 3.581625 4.577102 4.742826 3.937819 17 H 1.101275 2.106354 3.137061 3.561866 3.137061 6 7 8 9 10 6 C 0.000000 7 H 1.082248 0.000000 8 H 2.112333 2.453816 0.000000 9 N 3.600480 4.494342 2.629425 0.000000 10 H 3.923840 4.648890 2.396612 1.012470 0.000000 11 H 4.442215 5.399722 3.641155 1.012470 1.725001 12 H 3.925996 5.007385 4.356093 2.629425 3.641155 13 H 3.488162 4.373803 5.007385 4.494342 5.399722 14 N 2.525243 2.767383 4.535838 5.412441 5.993463 15 O 3.581625 3.957534 5.528731 5.976682 6.681232 16 O 2.712375 2.478686 4.592082 5.976682 6.394134 17 H 2.106354 2.552194 4.047995 4.844931 5.436830 11 12 13 14 15 11 H 0.000000 12 H 2.396612 0.000000 13 H 4.648890 2.453816 0.000000 14 N 5.993463 4.535838 2.767383 0.000000 15 O 6.394134 4.592082 2.478686 1.209384 0.000000 16 O 6.681232 5.528731 3.957534 1.209384 2.176182 17 H 5.436830 4.047995 2.552194 2.082768 2.762942 16 17 16 O 0.000000 17 H 2.762942 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443366 0.850236 -0.000000 2 6 0 0.371070 0.066994 1.257031 3 6 0 0.371070 -1.274004 1.250688 4 6 0 0.361451 -1.993439 0.000000 5 6 0 0.371070 -1.274004 -1.250688 6 6 0 0.371070 0.066994 -1.257031 7 1 0 0.340893 0.619889 -2.186901 8 1 0 0.352476 -1.833884 -2.178046 9 7 0 0.311113 -3.306393 0.000000 10 1 0 0.284625 -3.836004 -0.862500 11 1 0 0.284625 -3.836004 0.862500 12 1 0 0.352476 -1.833884 2.178046 13 1 0 0.340893 0.619889 2.186901 14 7 0 -0.603940 2.028136 -0.000000 15 8 0 -0.939255 2.435852 1.088091 16 8 0 -0.939255 2.435852 -1.088091 17 1 0 1.387302 1.417501 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2907668 0.8678246 0.7252269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.2902690399 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.94D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003219 Ang= 0.37 deg. Initial guess 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") 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) = -492.583358813 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000205274 -0.000770578 -0.000267461 2 6 -0.000201435 0.000349665 -0.000277680 3 6 0.001040175 0.000019611 -0.000149890 4 6 -0.000663110 -0.000247326 -0.000569924 5 6 0.000076176 -0.000136392 0.001039428 6 6 -0.000356625 0.000324551 -0.000086217 7 1 -0.000098188 -0.000084017 -0.000081138 8 1 0.000157795 -0.000265220 -0.000040895 9 7 0.000245920 0.000352199 0.000245528 10 1 -0.000007276 0.000090099 0.000040772 11 1 0.000026470 0.000095560 -0.000000861 12 1 0.000028038 -0.000286218 0.000119190 13 1 -0.000089020 -0.000082533 -0.000092449 14 7 0.000656175 0.000556498 0.000604857 15 8 -0.000008367 -0.000131564 -0.000505575 16 8 -0.000474630 -0.000207019 0.000069671 17 1 -0.000126824 0.000422686 -0.000047353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040175 RMS 0.000359101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722875 RMS 0.000208408 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 DE= -7.12D-05 DEPred=-5.19D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.8105D+00 2.5572D-01 Trust test= 1.37D+00 RLast= 8.52D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00426 0.01501 0.01692 0.01987 Eigenvalues --- 0.01993 0.02264 0.02358 0.03119 0.03231 Eigenvalues --- 0.03242 0.04453 0.05951 0.06899 0.07964 Eigenvalues --- 0.15728 0.15991 0.15996 0.16000 0.16033 Eigenvalues --- 0.16151 0.17876 0.20862 0.21961 0.23028 Eigenvalues --- 0.24990 0.25000 0.27023 0.31063 0.31203 Eigenvalues --- 0.32264 0.33197 0.33218 0.33237 0.33457 Eigenvalues --- 0.38503 0.41646 0.41690 0.49743 0.52652 Eigenvalues --- 0.57603 0.58657 0.61464 0.70875 0.86268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-5.99932447D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10957 -1.10957 Iteration 1 RMS(Cart)= 0.02222577 RMS(Int)= 0.00012472 Iteration 2 RMS(Cart)= 0.00024805 RMS(Int)= 0.00003093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003093 ClnCor: largest displacement from symmetrization is 2.53D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80217 -0.00014 -0.00107 -0.00037 -0.00143 2.80074 R2 2.80217 -0.00014 -0.00107 -0.00037 -0.00143 2.80074 R3 2.97852 -0.00032 0.00345 -0.00365 -0.00019 2.97833 R4 2.08111 0.00042 -0.00002 0.00183 0.00182 2.08292 R5 2.53415 0.00055 0.00044 0.00077 0.00121 2.53536 R6 2.04515 0.00006 -0.00068 0.00077 0.00009 2.04524 R7 2.72665 -0.00061 -0.00191 0.00002 -0.00190 2.72475 R8 2.04737 0.00013 -0.00059 0.00079 0.00021 2.04758 R9 2.72665 -0.00061 -0.00191 0.00002 -0.00190 2.72475 R10 2.48294 0.00041 0.00176 -0.00036 0.00139 2.48434 R11 2.53415 0.00055 0.00044 0.00077 0.00121 2.53536 R12 2.04737 0.00013 -0.00059 0.00079 0.00021 2.04758 R13 2.04515 0.00006 -0.00068 0.00077 0.00009 2.04524 R14 1.91329 -0.00001 -0.00001 -0.00005 -0.00006 1.91323 R15 1.91329 -0.00001 -0.00001 -0.00005 -0.00006 1.91323 R16 2.28540 -0.00018 0.00267 -0.00274 -0.00006 2.28534 R17 2.28540 -0.00018 0.00267 -0.00274 -0.00006 2.28534 A1 2.02333 -0.00024 0.00218 -0.00206 0.00002 2.02335 A2 1.94157 0.00010 0.00468 -0.00198 0.00269 1.94426 A3 1.89006 0.00004 -0.00516 0.00260 -0.00254 1.88752 A4 1.94157 0.00010 0.00468 -0.00198 0.00269 1.94426 A5 1.89006 0.00004 -0.00516 0.00260 -0.00254 1.88752 A6 1.75645 -0.00001 -0.00263 0.00174 -0.00088 1.75557 A7 2.12256 0.00002 -0.00245 0.00124 -0.00128 2.12127 A8 2.04865 -0.00013 0.00208 -0.00195 0.00017 2.04882 A9 2.11173 0.00011 0.00034 0.00071 0.00109 2.11282 A10 2.09752 0.00012 0.00035 0.00026 0.00051 2.09803 A11 2.10914 -0.00005 -0.00139 0.00054 -0.00080 2.10834 A12 2.07620 -0.00007 0.00099 -0.00076 0.00028 2.07648 A13 2.09750 -0.00004 0.00102 -0.00128 -0.00038 2.09712 A14 2.09266 0.00002 -0.00058 0.00072 0.00019 2.09286 A15 2.09266 0.00002 -0.00058 0.00072 0.00019 2.09286 A16 2.09752 0.00012 0.00035 0.00026 0.00051 2.09803 A17 2.07620 -0.00007 0.00099 -0.00076 0.00028 2.07648 A18 2.10914 -0.00005 -0.00139 0.00054 -0.00080 2.10834 A19 2.12256 0.00002 -0.00245 0.00124 -0.00128 2.12127 A20 2.04865 -0.00013 0.00208 -0.00195 0.00017 2.04882 A21 2.11173 0.00011 0.00034 0.00071 0.00109 2.11282 A22 2.12199 0.00002 0.00044 -0.00015 0.00028 2.12227 A23 2.12199 0.00002 0.00044 -0.00015 0.00028 2.12227 A24 2.03912 -0.00004 -0.00081 0.00033 -0.00049 2.03863 A25 2.02214 0.00036 -0.00071 0.00038 -0.00034 2.02179 A26 2.02214 0.00036 -0.00071 0.00038 -0.00034 2.02179 A27 2.23819 -0.00072 0.00151 -0.00094 0.00057 2.23877 D1 0.10814 -0.00001 0.01520 0.00358 0.01878 0.12692 D2 -3.05735 0.00004 0.01389 0.00359 0.01748 -3.03987 D3 2.34931 0.00002 0.02800 -0.00289 0.02512 2.37443 D4 -0.81617 0.00006 0.02669 -0.00287 0.02382 -0.79235 D5 -2.01924 0.00007 0.02448 -0.00043 0.02405 -1.99520 D6 1.09846 0.00011 0.02316 -0.00041 0.02275 1.12121 D7 -0.10814 0.00001 -0.01520 -0.00358 -0.01878 -0.12692 D8 3.05735 -0.00004 -0.01389 -0.00359 -0.01748 3.03987 D9 -2.34931 -0.00002 -0.02800 0.00289 -0.02512 -2.37443 D10 0.81617 -0.00006 -0.02669 0.00287 -0.02382 0.79235 D11 2.01924 -0.00007 -0.02448 0.00043 -0.02405 1.99520 D12 -1.09846 -0.00011 -0.02316 0.00041 -0.02275 -1.12121 D13 0.44734 0.00016 -0.00650 0.00553 -0.00096 0.44638 D14 -2.73161 -0.00000 -0.00433 0.00066 -0.00367 -2.73528 D15 2.73161 0.00000 0.00433 -0.00066 0.00367 2.73528 D16 -0.44734 -0.00016 0.00650 -0.00553 0.00096 -0.44638 D17 -1.55212 0.00008 -0.00108 0.00244 0.00135 -1.55077 D18 1.55212 -0.00008 0.00108 -0.00244 -0.00135 1.55077 D19 -0.06499 0.00010 0.00146 -0.00124 0.00024 -0.06476 D20 3.10430 0.00005 0.00363 -0.00305 0.00059 3.10489 D21 3.10135 0.00006 0.00280 -0.00122 0.00159 3.10294 D22 -0.01254 0.00001 0.00497 -0.00303 0.00195 -0.01060 D23 0.01547 -0.00021 -0.01884 -0.00151 -0.02034 -0.00488 D24 -3.09734 -0.00032 -0.01281 -0.00785 -0.02066 -3.11800 D25 3.12988 -0.00017 -0.02100 0.00029 -0.02071 3.10917 D26 0.01707 -0.00027 -0.01498 -0.00605 -0.02102 -0.00396 D27 -0.01547 0.00021 0.01884 0.00151 0.02034 0.00488 D28 -3.12988 0.00017 0.02100 -0.00029 0.02071 -3.10917 D29 3.09734 0.00032 0.01281 0.00785 0.02066 3.11800 D30 -0.01707 0.00027 0.01498 0.00605 0.02102 0.00396 D31 3.12008 0.00013 -0.00044 0.00425 0.00382 3.12390 D32 -0.00719 -0.00002 -0.00555 0.00204 -0.00351 -0.01070 D33 0.00719 0.00002 0.00555 -0.00204 0.00351 0.01070 D34 -3.12008 -0.00013 0.00044 -0.00425 -0.00382 -3.12390 D35 0.06499 -0.00010 -0.00146 0.00124 -0.00024 0.06476 D36 -3.10135 -0.00006 -0.00280 0.00122 -0.00159 -3.10294 D37 -3.10430 -0.00005 -0.00363 0.00305 -0.00059 -3.10489 D38 0.01254 -0.00001 -0.00497 0.00303 -0.00195 0.01060 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.071854 0.001800 NO RMS Displacement 0.022214 0.001200 NO Predicted change in Energy=-3.027564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137267 0.011161 0.112726 2 6 0 -0.038365 -0.128029 1.577772 3 6 0 0.995649 -0.003435 2.423542 4 6 0 2.330142 0.192683 1.913965 5 6 0 2.561337 0.249939 0.491899 6 6 0 1.535739 0.126706 -0.364253 7 1 0 1.697984 0.132043 -1.434306 8 1 0 3.575622 0.367532 0.129353 9 7 0 3.342676 0.287439 2.747101 10 1 0 4.291794 0.410099 2.416704 11 1 0 3.211390 0.235259 3.749636 12 1 0 0.847898 -0.073892 3.494638 13 1 0 -1.040250 -0.311082 1.943946 14 7 0 -0.646235 -1.110564 -0.669477 15 8 0 -1.603059 -1.580887 -0.098676 16 8 0 -0.239671 -1.360251 -1.780734 17 1 0 -0.412547 0.908418 -0.215232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482087 0.000000 3 C 2.465137 1.341653 0.000000 4 C 2.843609 2.413650 1.441875 0.000000 5 C 2.465137 2.842610 2.499364 1.441875 0.000000 6 C 1.482087 2.512798 2.842610 2.413650 1.341653 7 H 2.200853 3.486425 3.923597 3.407964 2.114129 8 H 3.456814 3.924844 3.472345 2.183262 1.083532 9 N 4.158233 3.601580 2.387013 1.314655 2.387013 10 H 4.767343 4.443384 3.321992 2.036687 2.593262 11 H 4.767343 3.925541 2.593262 2.036687 3.321992 12 H 3.456814 2.112526 1.083532 2.183262 3.472345 13 H 2.200853 1.082296 2.114129 3.407964 3.923597 14 N 1.576066 2.526858 3.672640 4.151078 3.672640 15 O 2.368130 2.714690 3.950091 4.760919 4.587254 16 O 2.368130 3.583080 4.587254 4.760919 3.950091 17 H 1.102236 2.104543 3.126918 3.545152 3.126918 6 7 8 9 10 6 C 0.000000 7 H 1.082296 0.000000 8 H 2.112526 2.454793 0.000000 9 N 3.601580 4.495923 2.629313 0.000000 10 H 3.925541 4.651392 2.397226 1.012440 0.000000 11 H 4.443384 5.401324 3.640962 1.012440 1.724688 12 H 3.924844 5.005951 4.354363 2.629313 3.640962 13 H 3.486425 4.371140 5.005951 4.495923 5.401324 14 N 2.526858 2.761231 4.543894 5.434963 6.018394 15 O 3.583080 3.951572 5.537786 6.004114 6.711219 16 O 2.714690 2.470113 4.603274 6.004114 6.425481 17 H 2.104543 2.557976 4.039405 4.823146 5.413524 11 12 13 14 15 11 H 0.000000 12 H 2.397226 0.000000 13 H 4.651392 2.454793 0.000000 14 N 6.018394 4.543894 2.761231 0.000000 15 O 6.425481 4.603274 2.470113 1.209351 0.000000 16 O 6.711219 5.537786 3.951572 1.209351 2.176425 17 H 5.413524 4.039405 2.557976 2.082603 2.761800 16 17 16 O 0.000000 17 H 2.761800 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434407 0.840801 0.000000 2 6 0 0.349598 0.059232 1.256399 3 6 0 0.349598 -1.282404 1.249682 4 6 0 0.352629 -2.001632 -0.000000 5 6 0 0.349598 -1.282404 -1.249682 6 6 0 0.349598 0.059232 -1.256399 7 1 0 0.311517 0.612907 -2.185570 8 1 0 0.321227 -1.841852 -2.177182 9 7 0 0.325735 -3.316012 -0.000000 10 1 0 0.311867 -3.846299 -0.862344 11 1 0 0.311867 -3.846299 0.862344 12 1 0 0.321227 -1.841852 2.177182 13 1 0 0.311517 0.612907 2.185570 14 7 0 -0.586022 2.041929 0.000000 15 8 0 -0.910689 2.457759 1.088212 16 8 0 -0.910689 2.457759 -1.088212 17 1 0 1.391241 1.387969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3292373 0.8632252 0.7204118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.0791911164 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 1.93D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 0.000000 0.002965 Ang= 0.34 deg. Initial guess 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") 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) = -492.583394108 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000705398 -0.000513943 -0.000639172 2 6 0.000177029 0.000218480 0.000243156 3 6 0.000079517 -0.000181451 -0.000052640 4 6 0.000095845 -0.000091069 0.000065741 5 6 -0.000010816 -0.000196069 0.000058806 6 6 0.000245785 0.000229607 0.000158330 7 1 -0.000075439 0.000016133 -0.000044666 8 1 0.000070629 -0.000082403 0.000000021 9 7 -0.000099779 0.000256421 -0.000047241 10 1 -0.000026665 -0.000002597 -0.000026309 11 1 -0.000030882 -0.000003279 -0.000021106 12 1 0.000025683 -0.000089677 0.000055473 13 1 -0.000061530 0.000018384 -0.000061826 14 7 0.000785399 0.000986562 0.000766010 15 8 0.000010415 -0.000284575 -0.000517553 16 8 -0.000462754 -0.000361148 0.000066211 17 1 -0.000017039 0.000080624 -0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986562 RMS 0.000298832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873815 RMS 0.000149821 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 DE= -3.53D-05 DEPred=-3.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 1.8105D+00 2.9216D-01 Trust test= 1.17D+00 RLast= 9.74D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00438 0.01502 0.01670 0.01953 Eigenvalues --- 0.01983 0.01993 0.02359 0.03088 0.03227 Eigenvalues --- 0.03243 0.04467 0.05990 0.06889 0.08036 Eigenvalues --- 0.15724 0.15990 0.15995 0.16000 0.16040 Eigenvalues --- 0.16129 0.17917 0.20844 0.21959 0.23029 Eigenvalues --- 0.24990 0.25000 0.27367 0.31037 0.31197 Eigenvalues --- 0.32219 0.33217 0.33218 0.33237 0.33353 Eigenvalues --- 0.38303 0.41648 0.41690 0.49895 0.52639 Eigenvalues --- 0.57603 0.57630 0.61950 0.70871 0.86968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.05635530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10222 -0.00552 -0.09670 Iteration 1 RMS(Cart)= 0.00454120 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80074 0.00018 -0.00024 0.00062 0.00038 2.80112 R2 2.80074 0.00018 -0.00024 0.00062 0.00038 2.80112 R3 2.97833 -0.00056 0.00028 -0.00213 -0.00184 2.97649 R4 2.08292 0.00008 0.00018 0.00016 0.00034 2.08327 R5 2.53536 0.00003 0.00016 -0.00004 0.00012 2.53548 R6 2.04524 0.00003 -0.00005 0.00010 0.00005 2.04530 R7 2.72475 -0.00005 -0.00036 -0.00028 -0.00065 2.72410 R8 2.04758 0.00006 -0.00003 0.00012 0.00009 2.04767 R9 2.72475 -0.00005 -0.00036 -0.00028 -0.00065 2.72410 R10 2.48434 -0.00016 0.00030 -0.00038 -0.00008 2.48426 R11 2.53536 0.00003 0.00016 -0.00004 0.00012 2.53548 R12 2.04758 0.00006 -0.00003 0.00012 0.00009 2.04767 R13 2.04524 0.00003 -0.00005 0.00010 0.00005 2.04530 R14 1.91323 -0.00002 -0.00001 -0.00003 -0.00003 1.91320 R15 1.91323 -0.00002 -0.00001 -0.00003 -0.00003 1.91320 R16 2.28534 -0.00014 0.00023 0.00004 0.00026 2.28560 R17 2.28534 -0.00014 0.00023 0.00004 0.00026 2.28560 A1 2.02335 -0.00016 0.00019 -0.00077 -0.00059 2.02276 A2 1.94426 0.00005 0.00068 -0.00030 0.00038 1.94464 A3 1.88752 0.00003 -0.00071 0.00031 -0.00039 1.88713 A4 1.94426 0.00005 0.00068 -0.00030 0.00038 1.94464 A5 1.88752 0.00003 -0.00071 0.00031 -0.00039 1.88713 A6 1.75557 0.00003 -0.00032 0.00105 0.00073 1.75630 A7 2.12127 0.00006 -0.00034 0.00042 0.00006 2.12133 A8 2.04882 -0.00011 0.00020 -0.00062 -0.00041 2.04841 A9 2.11282 0.00005 0.00014 0.00022 0.00037 2.11319 A10 2.09803 0.00001 0.00008 0.00005 0.00011 2.09814 A11 2.10834 0.00002 -0.00020 0.00003 -0.00016 2.10818 A12 2.07648 -0.00003 0.00012 -0.00005 0.00008 2.07656 A13 2.09712 0.00002 0.00005 0.00003 0.00005 2.09717 A14 2.09286 -0.00001 -0.00003 0.00000 -0.00001 2.09284 A15 2.09286 -0.00001 -0.00003 0.00000 -0.00001 2.09284 A16 2.09803 0.00001 0.00008 0.00005 0.00011 2.09814 A17 2.07648 -0.00003 0.00012 -0.00005 0.00008 2.07656 A18 2.10834 0.00002 -0.00020 0.00003 -0.00016 2.10818 A19 2.12127 0.00006 -0.00034 0.00042 0.00006 2.12133 A20 2.04882 -0.00011 0.00020 -0.00062 -0.00041 2.04841 A21 2.11282 0.00005 0.00014 0.00022 0.00037 2.11319 A22 2.12227 -0.00002 0.00007 -0.00013 -0.00006 2.12221 A23 2.12227 -0.00002 0.00007 -0.00013 -0.00006 2.12221 A24 2.03863 0.00004 -0.00012 0.00025 0.00012 2.03875 A25 2.02179 0.00044 -0.00010 0.00106 0.00097 2.02276 A26 2.02179 0.00044 -0.00010 0.00106 0.00097 2.02276 A27 2.23877 -0.00087 0.00019 -0.00211 -0.00192 2.23685 D1 0.12692 -0.00004 0.00324 -0.00187 0.00137 0.12829 D2 -3.03987 -0.00001 0.00300 -0.00073 0.00227 -3.03760 D3 2.37443 -0.00007 0.00501 -0.00326 0.00175 2.37619 D4 -0.79235 -0.00004 0.00476 -0.00211 0.00265 -0.78970 D5 -1.99520 0.00001 0.00459 -0.00200 0.00259 -1.99261 D6 1.12121 0.00003 0.00434 -0.00086 0.00349 1.12469 D7 -0.12692 0.00004 -0.00324 0.00187 -0.00137 -0.12829 D8 3.03987 0.00001 -0.00300 0.00073 -0.00227 3.03760 D9 -2.37443 0.00007 -0.00501 0.00326 -0.00175 -2.37619 D10 0.79235 0.00004 -0.00476 0.00211 -0.00265 0.78970 D11 1.99520 -0.00001 -0.00459 0.00200 -0.00259 1.99261 D12 -1.12121 -0.00003 -0.00434 0.00086 -0.00349 -1.12469 D13 0.44638 0.00006 -0.00066 0.00058 -0.00008 0.44629 D14 -2.73528 0.00008 -0.00075 0.00099 0.00024 -2.73504 D15 2.73528 -0.00008 0.00075 -0.00099 -0.00024 2.73504 D16 -0.44638 -0.00006 0.00066 -0.00058 0.00008 -0.44629 D17 -1.55077 -0.00001 0.00004 -0.00020 -0.00016 -1.55093 D18 1.55077 0.00001 -0.00004 0.00020 0.00016 1.55093 D19 -0.06476 0.00006 0.00015 0.00253 0.00268 -0.06208 D20 3.10489 0.00001 0.00038 0.00095 0.00133 3.10622 D21 3.10294 0.00004 0.00041 0.00135 0.00176 3.10470 D22 -0.01060 -0.00001 0.00063 -0.00022 0.00042 -0.01018 D23 -0.00488 -0.00010 -0.00372 -0.00317 -0.00689 -0.01176 D24 -3.11800 -0.00015 -0.00323 -0.00455 -0.00777 -3.12578 D25 3.10917 -0.00005 -0.00395 -0.00162 -0.00557 3.10360 D26 -0.00396 -0.00011 -0.00345 -0.00300 -0.00646 -0.01041 D27 0.00488 0.00010 0.00372 0.00317 0.00689 0.01176 D28 -3.10917 0.00005 0.00395 0.00162 0.00557 -3.10360 D29 3.11800 0.00015 0.00323 0.00455 0.00777 3.12578 D30 0.00396 0.00011 0.00345 0.00300 0.00646 0.01041 D31 3.12390 0.00003 0.00035 0.00034 0.00069 3.12459 D32 -0.01070 0.00003 -0.00084 0.00104 0.00019 -0.01051 D33 0.01070 -0.00003 0.00084 -0.00104 -0.00019 0.01051 D34 -3.12390 -0.00003 -0.00035 -0.00034 -0.00069 -3.12459 D35 0.06476 -0.00006 -0.00015 -0.00253 -0.00268 0.06208 D36 -3.10294 -0.00004 -0.00041 -0.00135 -0.00176 -3.10470 D37 -3.10489 -0.00001 -0.00038 -0.00095 -0.00133 -3.10622 D38 0.01060 0.00001 -0.00063 0.00022 -0.00042 0.01018 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.016119 0.001800 NO RMS Displacement 0.004541 0.001200 NO Predicted change in Energy=-5.258261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137551 0.010743 0.112901 2 6 0 -0.037563 -0.130512 1.578015 3 6 0 0.996901 -0.007851 2.423617 4 6 0 2.330612 0.191405 1.914179 5 6 0 2.562240 0.245466 0.492405 6 6 0 1.536461 0.124211 -0.363913 7 1 0 1.698497 0.128788 -1.434031 8 1 0 3.576871 0.360308 0.129807 9 7 0 3.342271 0.292998 2.747502 10 1 0 4.290999 0.418629 2.417156 11 1 0 3.210573 0.243785 3.750114 12 1 0 0.849524 -0.081055 3.494627 13 1 0 -1.039460 -0.314293 1.943879 14 7 0 -0.648413 -1.106865 -0.670757 15 8 0 -1.606396 -1.576873 -0.101349 16 8 0 -0.243487 -1.356315 -1.782816 17 1 0 -0.409809 0.910568 -0.212730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482288 0.000000 3 C 2.465408 1.341717 0.000000 4 C 2.843723 2.413481 1.441532 0.000000 5 C 2.465408 2.842339 2.498807 1.441532 0.000000 6 C 1.482288 2.512672 2.842339 2.413481 1.341717 7 H 2.200791 3.486195 3.923309 3.407931 2.114431 8 H 3.457081 3.924583 3.471794 2.183042 1.083578 9 N 4.158248 3.601436 2.386665 1.314611 2.386665 10 H 4.767294 4.443216 3.321598 2.036599 2.592925 11 H 4.767294 3.925367 2.592925 2.036599 3.321598 12 H 3.457081 2.112528 1.083578 2.183042 3.471794 13 H 2.200791 1.082325 2.114431 3.407931 3.923309 14 N 1.575090 2.526535 3.672879 4.152348 3.672879 15 O 2.368075 2.715412 3.951511 4.763318 4.588137 16 O 2.368075 3.583320 4.588137 4.763318 3.951511 17 H 1.102417 2.104562 3.126124 3.542717 3.126124 6 7 8 9 10 6 C 0.000000 7 H 1.082325 0.000000 8 H 2.112528 2.455093 0.000000 9 N 3.601436 4.496018 2.629049 0.000000 10 H 3.925367 4.651528 2.396945 1.012422 0.000000 11 H 4.443216 5.401385 3.640656 1.012422 1.724723 12 H 3.924583 5.005642 4.353762 2.629049 3.640656 13 H 3.486195 4.370697 5.005642 4.496018 5.401385 14 N 2.526535 2.759965 4.543845 5.437800 6.021639 15 O 3.583320 3.950650 5.538264 6.008467 6.715964 16 O 2.715412 2.469511 4.604352 6.008467 6.430533 17 H 2.104562 2.558849 4.039027 4.818970 5.408872 11 12 13 14 15 11 H 0.000000 12 H 2.396945 0.000000 13 H 4.651528 2.455093 0.000000 14 N 6.021639 4.543845 2.759965 0.000000 15 O 6.430533 4.604352 2.469511 1.209490 0.000000 16 O 6.715964 5.538264 3.950650 1.209490 2.175660 17 H 5.408872 4.039027 2.558849 2.082488 2.762533 16 17 16 O 0.000000 17 H 2.762533 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432194 0.840468 -0.000000 2 6 0 0.346424 0.058522 1.256336 3 6 0 0.346424 -1.283178 1.249404 4 6 0 0.353733 -2.002172 0.000000 5 6 0 0.346424 -1.283178 -1.249404 6 6 0 0.346424 0.058522 -1.256336 7 1 0 0.306800 0.612411 -2.185349 8 1 0 0.316105 -1.842649 -2.176881 9 7 0 0.335673 -3.316659 0.000000 10 1 0 0.325584 -3.846968 -0.862362 11 1 0 0.325584 -3.846968 0.862362 12 1 0 0.316105 -1.842649 2.176881 13 1 0 0.306800 0.612411 2.185349 14 7 0 -0.585628 2.042527 -0.000000 15 8 0 -0.910469 2.459623 1.087830 16 8 0 -0.910469 2.459623 -1.087830 17 1 0 1.390482 1.385453 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3361831 0.8626132 0.7197673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.0694652608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000388 Ang= -0.04 deg. Initial guess 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") 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) = -492.583401065 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000579006 -0.000227279 -0.000499124 2 6 0.000156977 0.000048345 0.000206800 3 6 -0.000235494 -0.000136648 -0.000001722 4 6 0.000227028 -0.000078359 0.000173738 5 6 -0.000034980 -0.000104199 -0.000249102 6 6 0.000227876 0.000059819 0.000119329 7 1 -0.000042950 0.000020115 -0.000021312 8 1 0.000034881 -0.000017897 0.000009898 9 7 -0.000052144 0.000165781 -0.000020520 10 1 -0.000006279 -0.000012072 -0.000019106 11 1 -0.000018317 -0.000014021 -0.000004253 12 1 0.000019362 -0.000020408 0.000029044 13 1 -0.000032432 0.000021817 -0.000034289 14 7 0.000436292 0.000427677 0.000409734 15 8 0.000100598 -0.000039243 -0.000240049 16 8 -0.000205807 -0.000088828 0.000137973 17 1 0.000004397 -0.000004600 0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579006 RMS 0.000184274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530667 RMS 0.000090085 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 10 DE= -6.96D-06 DEPred=-5.26D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.8105D+00 6.5138D-02 Trust test= 1.32D+00 RLast= 2.17D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00463 0.01413 0.01503 0.01737 Eigenvalues --- 0.01993 0.02012 0.02359 0.03077 0.03198 Eigenvalues --- 0.03243 0.04363 0.05909 0.06883 0.08060 Eigenvalues --- 0.15755 0.15964 0.15991 0.15996 0.16000 Eigenvalues --- 0.16109 0.17912 0.20779 0.21962 0.23042 Eigenvalues --- 0.23414 0.24991 0.25000 0.30597 0.31196 Eigenvalues --- 0.32230 0.33168 0.33218 0.33237 0.33259 Eigenvalues --- 0.38011 0.41652 0.41690 0.50445 0.52637 Eigenvalues --- 0.57603 0.58586 0.65311 0.70870 0.86494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.14040535D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15724 -1.20395 -0.13512 0.18182 Iteration 1 RMS(Cart)= 0.00198714 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000808 ClnCor: largest displacement from symmetrization is 1.84D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80112 0.00014 0.00068 0.00020 0.00088 2.80199 R2 2.80112 0.00014 0.00068 0.00020 0.00088 2.80199 R3 2.97649 -0.00053 -0.00269 -0.00060 -0.00329 2.97319 R4 2.08327 -0.00001 0.00031 -0.00040 -0.00008 2.08318 R5 2.53548 -0.00006 0.00001 -0.00021 -0.00019 2.53528 R6 2.04530 0.00001 0.00017 -0.00014 0.00003 2.04532 R7 2.72410 0.00018 -0.00035 0.00041 0.00006 2.72416 R8 2.04767 0.00003 0.00019 -0.00011 0.00008 2.04774 R9 2.72410 0.00018 -0.00035 0.00041 0.00006 2.72416 R10 2.48426 -0.00008 -0.00045 0.00035 -0.00010 2.48416 R11 2.53548 -0.00006 0.00001 -0.00021 -0.00019 2.53528 R12 2.04767 0.00003 0.00019 -0.00011 0.00008 2.04774 R13 2.04530 0.00001 0.00017 -0.00014 0.00003 2.04532 R14 1.91320 -0.00000 -0.00003 0.00005 0.00001 1.91321 R15 1.91320 -0.00000 -0.00003 0.00005 0.00001 1.91321 R16 2.28560 -0.00018 -0.00013 0.00014 0.00001 2.28561 R17 2.28560 -0.00018 -0.00013 0.00014 0.00001 2.28561 A1 2.02276 -0.00005 -0.00104 0.00017 -0.00085 2.02192 A2 1.94464 -0.00001 -0.00045 -0.00018 -0.00062 1.94402 A3 1.88713 0.00002 0.00051 0.00003 0.00053 1.88766 A4 1.94464 -0.00001 -0.00045 -0.00018 -0.00062 1.94402 A5 1.88713 0.00002 0.00051 0.00003 0.00053 1.88766 A6 1.75630 0.00004 0.00132 0.00014 0.00145 1.75775 A7 2.12133 0.00005 0.00053 -0.00009 0.00046 2.12178 A8 2.04841 -0.00007 -0.00082 0.00016 -0.00068 2.04773 A9 2.11319 0.00002 0.00033 -0.00008 0.00024 2.11343 A10 2.09814 -0.00001 0.00005 0.00001 0.00008 2.09822 A11 2.10818 0.00003 0.00008 0.00004 0.00011 2.10829 A12 2.07656 -0.00002 -0.00008 -0.00005 -0.00014 2.07642 A13 2.09717 -0.00002 -0.00009 -0.00004 -0.00010 2.09707 A14 2.09284 0.00001 0.00007 0.00002 0.00007 2.09291 A15 2.09284 0.00001 0.00007 0.00002 0.00007 2.09291 A16 2.09814 -0.00001 0.00005 0.00001 0.00008 2.09822 A17 2.07656 -0.00002 -0.00008 -0.00005 -0.00014 2.07642 A18 2.10818 0.00003 0.00008 0.00004 0.00011 2.10829 A19 2.12133 0.00005 0.00053 -0.00009 0.00046 2.12178 A20 2.04841 -0.00007 -0.00082 0.00016 -0.00068 2.04773 A21 2.11319 0.00002 0.00033 -0.00008 0.00024 2.11343 A22 2.12221 -0.00001 -0.00016 0.00006 -0.00009 2.12212 A23 2.12221 -0.00001 -0.00016 0.00006 -0.00009 2.12212 A24 2.03875 0.00003 0.00030 -0.00013 0.00017 2.03893 A25 2.02276 0.00015 0.00125 -0.00051 0.00074 2.02350 A26 2.02276 0.00015 0.00125 -0.00051 0.00074 2.02350 A27 2.23685 -0.00030 -0.00250 0.00101 -0.00148 2.23537 D1 0.12829 0.00000 -0.00178 0.00029 -0.00149 0.12680 D2 -3.03760 0.00001 -0.00047 -0.00012 -0.00059 -3.03819 D3 2.37619 -0.00006 -0.00373 0.00002 -0.00372 2.37247 D4 -0.78970 -0.00005 -0.00242 -0.00039 -0.00282 -0.79252 D5 -1.99261 -0.00001 -0.00214 0.00011 -0.00202 -1.99463 D6 1.12469 -0.00000 -0.00082 -0.00030 -0.00112 1.12357 D7 -0.12829 -0.00000 0.00178 -0.00029 0.00149 -0.12680 D8 3.03760 -0.00001 0.00047 0.00012 0.00059 3.03819 D9 -2.37619 0.00006 0.00373 -0.00002 0.00372 -2.37247 D10 0.78970 0.00005 0.00242 0.00039 0.00282 0.79252 D11 1.99261 0.00001 0.00214 -0.00011 0.00202 1.99463 D12 -1.12469 0.00000 0.00082 0.00030 0.00112 -1.12357 D13 0.44629 0.00004 0.00101 0.00015 0.00116 0.44746 D14 -2.73504 0.00004 0.00116 -0.00008 0.00108 -2.73396 D15 2.73504 -0.00004 -0.00116 0.00008 -0.00108 2.73396 D16 -0.44629 -0.00004 -0.00101 -0.00015 -0.00116 -0.44746 D17 -1.55093 0.00000 -0.00007 0.00011 0.00004 -1.55088 D18 1.55093 -0.00000 0.00007 -0.00011 -0.00004 1.55088 D19 -0.06208 0.00002 0.00285 -0.00007 0.00277 -0.05930 D20 3.10622 -0.00001 0.00092 -0.00011 0.00080 3.10703 D21 3.10470 0.00001 0.00151 0.00035 0.00185 3.10656 D22 -0.01018 -0.00002 -0.00042 0.00031 -0.00012 -0.01030 D23 -0.01176 -0.00004 -0.00393 -0.00014 -0.00407 -0.01584 D24 -3.12578 -0.00008 -0.00593 -0.00012 -0.00605 -3.13183 D25 3.10360 -0.00001 -0.00204 -0.00010 -0.00214 3.10146 D26 -0.01041 -0.00005 -0.00404 -0.00007 -0.00411 -0.01452 D27 0.01176 0.00004 0.00393 0.00014 0.00407 0.01584 D28 -3.10360 0.00001 0.00204 0.00010 0.00214 -3.10146 D29 3.12578 0.00008 0.00593 0.00012 0.00605 3.13183 D30 0.01041 0.00005 0.00404 0.00007 0.00411 0.01452 D31 3.12459 0.00001 0.00069 -0.00038 0.00031 3.12490 D32 -0.01051 0.00003 0.00130 0.00036 0.00166 -0.00885 D33 0.01051 -0.00003 -0.00130 -0.00036 -0.00166 0.00885 D34 -3.12459 -0.00001 -0.00069 0.00038 -0.00031 -3.12490 D35 0.06208 -0.00002 -0.00285 0.00007 -0.00277 0.05930 D36 -3.10470 -0.00001 -0.00151 -0.00035 -0.00185 -3.10656 D37 -3.10622 0.00001 -0.00092 0.00011 -0.00080 -3.10703 D38 0.01018 0.00002 0.00042 -0.00031 0.00012 0.01030 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-2.405285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136731 0.011945 0.112394 2 6 0 -0.037775 -0.130143 1.577969 3 6 0 0.997072 -0.010590 2.423386 4 6 0 2.330717 0.189515 1.914015 5 6 0 2.562401 0.242725 0.492186 6 6 0 1.536325 0.124592 -0.364051 7 1 0 1.697933 0.130257 -1.434242 8 1 0 3.577255 0.356218 0.129663 9 7 0 3.341859 0.294878 2.747415 10 1 0 4.290450 0.421456 2.417013 11 1 0 3.209958 0.246602 3.750053 12 1 0 0.849988 -0.085133 3.494386 13 1 0 -1.039973 -0.312815 1.943605 14 7 0 -0.647319 -1.105641 -0.669710 15 8 0 -1.605146 -1.576579 -0.100800 16 8 0 -0.242724 -1.356100 -1.781666 17 1 0 -0.410377 0.911952 -0.213010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482752 0.000000 3 C 2.466045 1.341615 0.000000 4 C 2.844459 2.413475 1.441565 0.000000 5 C 2.466045 2.842336 2.498791 1.441565 0.000000 6 C 1.482752 2.512792 2.842336 2.413475 1.341615 7 H 2.200780 3.486246 3.923307 3.408043 2.114493 8 H 3.457749 3.924612 3.471751 2.183016 1.083620 9 N 4.158874 3.601412 2.386699 1.314558 2.386699 10 H 4.767846 4.443174 3.321603 2.036507 2.592886 11 H 4.767846 3.925259 2.592886 2.036507 3.321603 12 H 3.457749 2.112535 1.083620 2.183016 3.471751 13 H 2.200780 1.082339 2.114493 3.408043 3.923307 14 N 1.573346 2.524916 3.670204 4.149911 3.670204 15 O 2.367065 2.714240 3.949098 4.761259 4.585843 16 O 2.367065 3.582196 4.585843 4.761259 3.949098 17 H 1.102373 2.105326 3.127711 3.543974 3.127711 6 7 8 9 10 6 C 0.000000 7 H 1.082339 0.000000 8 H 2.112535 2.455343 0.000000 9 N 3.601412 4.496204 2.629029 0.000000 10 H 3.925259 4.651678 2.396846 1.012429 0.000000 11 H 4.443174 5.401544 3.640625 1.012429 1.724829 12 H 3.924612 5.005675 4.353635 2.629029 3.640625 13 H 3.486246 4.370617 5.005675 4.496204 5.401544 14 N 2.524916 2.759015 4.541262 5.436151 6.020088 15 O 3.582196 3.949898 5.535892 6.007291 6.714878 16 O 2.714240 2.469031 4.601897 6.007291 6.429486 17 H 2.105326 2.558795 4.040728 4.819146 5.408825 11 12 13 14 15 11 H 0.000000 12 H 2.396846 0.000000 13 H 4.651678 2.455343 0.000000 14 N 6.020088 4.541262 2.759015 0.000000 15 O 6.429486 4.601897 2.469031 1.209493 0.000000 16 O 6.714878 5.535892 3.949898 1.209493 2.174883 17 H 5.408825 4.040728 2.558795 2.082161 2.762762 16 17 16 O 0.000000 17 H 2.762762 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431607 0.842564 -0.000000 2 6 0 0.346768 0.059734 1.256396 3 6 0 0.346768 -1.281863 1.249396 4 6 0 0.356610 -2.000906 0.000000 5 6 0 0.346768 -1.281863 -1.249396 6 6 0 0.346768 0.059734 -1.256396 7 1 0 0.306984 0.613807 -2.185308 8 1 0 0.316392 -1.841504 -2.176817 9 7 0 0.345428 -3.315416 0.000000 10 1 0 0.337534 -3.845692 -0.862414 11 1 0 0.337534 -3.845692 0.862414 12 1 0 0.316392 -1.841504 2.176817 13 1 0 0.306984 0.613807 2.185308 14 7 0 -0.589219 2.039784 -0.000000 15 8 0 -0.915988 2.456398 1.087442 16 8 0 -0.915988 2.456398 -1.087442 17 1 0 1.388770 1.389433 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3365391 0.8631620 0.7201834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.1460735628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001148 Ang= -0.13 deg. Initial guess 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") 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) = -492.583404368 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000124294 -0.000043989 -0.000106516 2 6 0.000044402 -0.000006997 0.000053986 3 6 -0.000215373 -0.000038293 0.000052141 4 6 0.000193755 0.000019561 0.000159613 5 6 0.000009012 -0.000001982 -0.000224689 6 6 0.000062716 -0.000004033 0.000031391 7 1 0.000004695 0.000007946 0.000000833 8 1 0.000002921 -0.000001369 0.000003988 9 7 -0.000060496 0.000019440 -0.000046485 10 1 -0.000000232 -0.000006726 -0.000004190 11 1 -0.000003253 -0.000007215 -0.000000463 12 1 0.000004664 -0.000001087 0.000001838 13 1 0.000000807 0.000007317 0.000005629 14 7 0.000049230 0.000068044 0.000048828 15 8 -0.000023430 -0.000002852 0.000043850 16 8 0.000037780 0.000007053 -0.000031667 17 1 0.000017096 -0.000014819 0.000011913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224689 RMS 0.000066383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171476 RMS 0.000034889 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 10 11 DE= -3.30D-06 DEPred=-2.41D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.8105D+00 4.8792D-02 Trust test= 1.37D+00 RLast= 1.63D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00433 0.01310 0.01503 0.01718 Eigenvalues --- 0.01993 0.02036 0.02359 0.03068 0.03175 Eigenvalues --- 0.03242 0.04171 0.05873 0.06878 0.08033 Eigenvalues --- 0.15738 0.15969 0.15992 0.15996 0.16000 Eigenvalues --- 0.16099 0.17885 0.20567 0.21964 0.21982 Eigenvalues --- 0.23082 0.24992 0.25000 0.30632 0.31195 Eigenvalues --- 0.32285 0.33206 0.33218 0.33237 0.33289 Eigenvalues --- 0.39349 0.41653 0.41690 0.50711 0.52637 Eigenvalues --- 0.57603 0.59133 0.63146 0.70869 0.87687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.51963555D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12651 -0.12851 -0.00270 0.00470 0.00000 Iteration 1 RMS(Cart)= 0.00024259 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 0.00005 0.00012 0.00009 0.00020 2.80220 R2 2.80199 0.00005 0.00012 0.00009 0.00020 2.80220 R3 2.97319 -0.00011 -0.00041 -0.00014 -0.00055 2.97264 R4 2.08318 -0.00002 -0.00002 -0.00006 -0.00007 2.08311 R5 2.53528 -0.00005 -0.00003 -0.00006 -0.00009 2.53520 R6 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R7 2.72416 0.00017 0.00002 0.00026 0.00028 2.72444 R8 2.04774 0.00000 0.00001 -0.00000 0.00001 2.04775 R9 2.72416 0.00017 0.00002 0.00026 0.00028 2.72444 R10 2.48416 -0.00008 -0.00002 -0.00018 -0.00020 2.48396 R11 2.53528 -0.00005 -0.00003 -0.00006 -0.00009 2.53520 R12 2.04774 0.00000 0.00001 -0.00000 0.00001 2.04775 R13 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R14 1.91321 0.00000 0.00000 -0.00000 -0.00000 1.91321 R15 1.91321 0.00000 0.00000 -0.00000 -0.00000 1.91321 R16 2.28561 0.00004 0.00000 0.00006 0.00006 2.28567 R17 2.28561 0.00004 0.00000 0.00006 0.00006 2.28567 A1 2.02192 0.00002 -0.00011 -0.00001 -0.00012 2.02180 A2 1.94402 -0.00001 -0.00009 -0.00000 -0.00010 1.94392 A3 1.88766 -0.00000 0.00008 -0.00003 0.00005 1.88771 A4 1.94402 -0.00001 -0.00009 -0.00000 -0.00010 1.94392 A5 1.88766 -0.00000 0.00008 -0.00003 0.00005 1.88771 A6 1.75775 0.00001 0.00019 0.00009 0.00027 1.75803 A7 2.12178 0.00002 0.00006 0.00006 0.00013 2.12191 A8 2.04773 -0.00000 -0.00009 0.00001 -0.00008 2.04765 A9 2.11343 -0.00002 0.00002 -0.00007 -0.00005 2.11338 A10 2.09822 -0.00002 0.00001 -0.00005 -0.00005 2.09817 A11 2.10829 0.00002 0.00002 0.00008 0.00010 2.10839 A12 2.07642 0.00001 -0.00002 -0.00003 -0.00005 2.07637 A13 2.09707 -0.00002 -0.00001 -0.00001 -0.00002 2.09705 A14 2.09291 0.00001 0.00001 0.00001 0.00001 2.09293 A15 2.09291 0.00001 0.00001 0.00001 0.00001 2.09293 A16 2.09822 -0.00002 0.00001 -0.00005 -0.00005 2.09817 A17 2.07642 0.00001 -0.00002 -0.00003 -0.00005 2.07637 A18 2.10829 0.00002 0.00002 0.00008 0.00010 2.10839 A19 2.12178 0.00002 0.00006 0.00006 0.00013 2.12191 A20 2.04773 -0.00000 -0.00009 0.00001 -0.00008 2.04765 A21 2.11343 -0.00002 0.00002 -0.00007 -0.00005 2.11338 A22 2.12212 -0.00000 -0.00001 -0.00001 -0.00003 2.12209 A23 2.12212 -0.00000 -0.00001 -0.00001 -0.00003 2.12209 A24 2.03893 0.00001 0.00002 0.00002 0.00005 2.03897 A25 2.02350 -0.00002 0.00009 -0.00005 0.00004 2.02354 A26 2.02350 -0.00002 0.00009 -0.00005 0.00004 2.02354 A27 2.23537 0.00004 -0.00019 0.00011 -0.00008 2.23529 D1 0.12680 0.00000 -0.00028 0.00008 -0.00020 0.12659 D2 -3.03819 0.00000 -0.00016 -0.00007 -0.00023 -3.03842 D3 2.37247 -0.00001 -0.00059 0.00006 -0.00053 2.37193 D4 -0.79252 -0.00001 -0.00047 -0.00009 -0.00056 -0.79308 D5 -1.99463 0.00000 -0.00037 0.00014 -0.00023 -1.99486 D6 1.12357 -0.00000 -0.00026 -0.00000 -0.00026 1.12332 D7 -0.12680 -0.00000 0.00028 -0.00008 0.00020 -0.12659 D8 3.03819 -0.00000 0.00016 0.00007 0.00023 3.03842 D9 -2.37247 0.00001 0.00059 -0.00006 0.00053 -2.37193 D10 0.79252 0.00001 0.00047 0.00009 0.00056 0.79308 D11 1.99463 -0.00000 0.00037 -0.00014 0.00023 1.99486 D12 -1.12357 0.00000 0.00026 0.00000 0.00026 -1.12332 D13 0.44746 -0.00001 0.00015 -0.00004 0.00011 0.44757 D14 -2.73396 0.00000 0.00015 0.00006 0.00021 -2.73375 D15 2.73396 -0.00000 -0.00015 -0.00006 -0.00021 2.73375 D16 -0.44746 0.00001 -0.00015 0.00004 -0.00011 -0.44757 D17 -1.55088 -0.00000 -0.00000 -0.00005 -0.00005 -1.55093 D18 1.55088 0.00000 0.00000 0.00005 0.00005 1.55093 D19 -0.05930 0.00000 0.00034 -0.00005 0.00029 -0.05901 D20 3.10703 -0.00000 0.00010 -0.00004 0.00005 3.10708 D21 3.10656 0.00000 0.00022 0.00010 0.00032 3.10688 D22 -0.01030 0.00000 -0.00002 0.00011 0.00008 -0.01022 D23 -0.01584 -0.00000 -0.00041 0.00002 -0.00038 -0.01622 D24 -3.13183 -0.00000 -0.00065 0.00002 -0.00063 -3.13246 D25 3.10146 -0.00000 -0.00016 0.00002 -0.00015 3.10132 D26 -0.01452 -0.00000 -0.00041 0.00001 -0.00040 -0.01492 D27 0.01584 0.00000 0.00041 -0.00002 0.00038 0.01622 D28 -3.10146 0.00000 0.00016 -0.00002 0.00015 -3.10132 D29 3.13183 0.00000 0.00065 -0.00002 0.00063 3.13246 D30 0.01452 0.00000 0.00041 -0.00001 0.00040 0.01492 D31 3.12490 -0.00000 0.00002 -0.00022 -0.00020 3.12470 D32 -0.00885 0.00001 0.00023 0.00023 0.00045 -0.00840 D33 0.00885 -0.00001 -0.00023 -0.00023 -0.00045 0.00840 D34 -3.12490 0.00000 -0.00002 0.00022 0.00020 -3.12470 D35 0.05930 -0.00000 -0.00034 0.00005 -0.00029 0.05901 D36 -3.10656 -0.00000 -0.00022 -0.00010 -0.00032 -3.10688 D37 -3.10703 0.00000 -0.00010 0.00004 -0.00005 -3.10708 D38 0.01030 -0.00000 0.00002 -0.00011 -0.00008 0.01022 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.259590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4828 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.5733 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3416 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0823 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4416 -DE/DX = 0.0002 ! ! R8 R(3,12) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4416 -DE/DX = 0.0002 ! ! R10 R(4,9) 1.3146 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3416 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0823 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0124 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0124 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2095 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8472 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3842 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.1551 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.3842 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.1551 -DE/DX = 0.0 ! ! A6 A(14,1,17) 100.7118 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5693 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3262 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.0906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2191 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.796 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.97 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1534 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9152 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9152 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2191 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.97 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.796 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.5693 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3262 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.0906 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.5884 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.5884 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.8218 -DE/DX = 0.0 ! ! A25 A(1,14,15) 115.9381 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.9381 -DE/DX = 0.0 ! ! A27 A(15,14,16) 128.077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.2648 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0755 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 135.9323 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -45.408 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -114.2837 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 64.376 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -7.2648 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.0755 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -135.9323 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 45.408 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 114.2837 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -64.376 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 25.6374 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -156.6446 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 156.6446 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -25.6374 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -88.859 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 88.859 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -3.3979 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.0195 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 177.9926 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.59 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.9075 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -179.4404 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 177.7008 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) -0.8321 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.9075 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.7008 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 179.4404 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.8321 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) 179.0435 -DE/DX = 0.0 ! ! D32 D(3,4,9,11) -0.507 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) 0.507 -DE/DX = 0.0 ! ! D34 D(5,4,9,11) -179.0435 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 3.3979 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.9926 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -178.0195 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.59 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136731 0.011945 0.112394 2 6 0 -0.037775 -0.130143 1.577969 3 6 0 0.997072 -0.010590 2.423386 4 6 0 2.330717 0.189515 1.914015 5 6 0 2.562401 0.242725 0.492186 6 6 0 1.536325 0.124592 -0.364051 7 1 0 1.697933 0.130257 -1.434242 8 1 0 3.577255 0.356218 0.129663 9 7 0 3.341859 0.294878 2.747415 10 1 0 4.290450 0.421456 2.417013 11 1 0 3.209958 0.246602 3.750053 12 1 0 0.849988 -0.085133 3.494386 13 1 0 -1.039973 -0.312815 1.943605 14 7 0 -0.647319 -1.105641 -0.669710 15 8 0 -1.605146 -1.576579 -0.100800 16 8 0 -0.242724 -1.356100 -1.781666 17 1 0 -0.410377 0.911952 -0.213010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482752 0.000000 3 C 2.466045 1.341615 0.000000 4 C 2.844459 2.413475 1.441565 0.000000 5 C 2.466045 2.842336 2.498791 1.441565 0.000000 6 C 1.482752 2.512792 2.842336 2.413475 1.341615 7 H 2.200780 3.486246 3.923307 3.408043 2.114493 8 H 3.457749 3.924612 3.471751 2.183016 1.083620 9 N 4.158874 3.601412 2.386699 1.314558 2.386699 10 H 4.767846 4.443174 3.321603 2.036507 2.592886 11 H 4.767846 3.925259 2.592886 2.036507 3.321603 12 H 3.457749 2.112535 1.083620 2.183016 3.471751 13 H 2.200780 1.082339 2.114493 3.408043 3.923307 14 N 1.573346 2.524916 3.670204 4.149911 3.670204 15 O 2.367065 2.714240 3.949098 4.761259 4.585843 16 O 2.367065 3.582196 4.585843 4.761259 3.949098 17 H 1.102373 2.105326 3.127711 3.543974 3.127711 6 7 8 9 10 6 C 0.000000 7 H 1.082339 0.000000 8 H 2.112535 2.455343 0.000000 9 N 3.601412 4.496204 2.629029 0.000000 10 H 3.925259 4.651678 2.396846 1.012429 0.000000 11 H 4.443174 5.401544 3.640625 1.012429 1.724829 12 H 3.924612 5.005675 4.353635 2.629029 3.640625 13 H 3.486246 4.370617 5.005675 4.496204 5.401544 14 N 2.524916 2.759015 4.541262 5.436151 6.020088 15 O 3.582196 3.949898 5.535892 6.007291 6.714878 16 O 2.714240 2.469031 4.601897 6.007291 6.429486 17 H 2.105326 2.558795 4.040728 4.819146 5.408825 11 12 13 14 15 11 H 0.000000 12 H 2.396846 0.000000 13 H 4.651678 2.455343 0.000000 14 N 6.020088 4.541262 2.759015 0.000000 15 O 6.429486 4.601897 2.469031 1.209493 0.000000 16 O 6.714878 5.535892 3.949898 1.209493 2.174883 17 H 5.408825 4.040728 2.558795 2.082161 2.762762 16 17 16 O 0.000000 17 H 2.762762 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431607 0.842564 -0.000000 2 6 0 0.346768 0.059734 1.256396 3 6 0 0.346768 -1.281863 1.249396 4 6 0 0.356610 -2.000906 0.000000 5 6 0 0.346768 -1.281863 -1.249396 6 6 0 0.346768 0.059734 -1.256396 7 1 0 0.306984 0.613807 -2.185308 8 1 0 0.316392 -1.841504 -2.176817 9 7 0 0.345428 -3.315416 0.000000 10 1 0 0.337534 -3.845692 -0.862414 11 1 0 0.337534 -3.845692 0.862414 12 1 0 0.316392 -1.841504 2.176817 13 1 0 0.306984 0.613807 2.185308 14 7 0 -0.589219 2.039784 -0.000000 15 8 0 -0.915988 2.456398 1.087442 16 8 0 -0.915988 2.456398 -1.087442 17 1 0 1.388770 1.389433 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3365391 0.8631620 0.7201834 ********************************************************************** 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 -- -19.32334 -19.32332 -14.71519 -14.57669 -10.47181 Alpha occ. eigenvalues -- -10.42713 -10.39902 -10.39902 -10.38620 -10.38620 Alpha occ. eigenvalues -- -1.40188 -1.23490 -1.18020 -1.06807 -0.97504 Alpha occ. eigenvalues -- -0.97451 -0.87336 -0.83562 -0.79800 -0.75678 Alpha occ. eigenvalues -- -0.74841 -0.72717 -0.71721 -0.67754 -0.67098 Alpha occ. eigenvalues -- -0.65063 -0.64139 -0.63426 -0.61815 -0.59282 Alpha occ. eigenvalues -- -0.54945 -0.49834 -0.48779 -0.47634 -0.46039 Alpha occ. eigenvalues -- -0.45929 Alpha virt. eigenvalues -- -0.29361 -0.22584 -0.21026 -0.16009 -0.13570 Alpha virt. eigenvalues -- -0.13200 -0.12778 -0.10367 -0.09115 -0.08807 Alpha virt. eigenvalues -- -0.08238 -0.06867 -0.06182 -0.05815 -0.04925 Alpha virt. eigenvalues -- -0.03993 -0.02895 -0.01841 -0.01423 -0.00750 Alpha virt. eigenvalues -- -0.00406 0.00550 0.01024 0.01066 0.01328 Alpha virt. eigenvalues -- 0.03137 0.03863 0.04037 0.04799 0.05251 Alpha virt. eigenvalues -- 0.05419 0.05681 0.06528 0.06753 0.07712 Alpha virt. eigenvalues -- 0.07831 0.07969 0.08849 0.09679 0.10426 Alpha virt. eigenvalues -- 0.10671 0.11236 0.12699 0.14074 0.14653 Alpha virt. eigenvalues -- 0.15520 0.15677 0.16499 0.16621 0.18207 Alpha virt. eigenvalues -- 0.18603 0.19720 0.20632 0.21640 0.22616 Alpha virt. eigenvalues -- 0.23564 0.26072 0.26727 0.29100 0.29625 Alpha virt. eigenvalues -- 0.31810 0.32670 0.32985 0.33864 0.34134 Alpha virt. eigenvalues -- 0.35472 0.36489 0.36496 0.37432 0.38357 Alpha virt. eigenvalues -- 0.41223 0.41799 0.43524 0.43790 0.45650 Alpha virt. eigenvalues -- 0.46630 0.47758 0.48597 0.49001 0.49597 Alpha virt. eigenvalues -- 0.51048 0.51729 0.53028 0.53985 0.54766 Alpha virt. eigenvalues -- 0.55124 0.56730 0.58115 0.59126 0.61314 Alpha virt. eigenvalues -- 0.62227 0.63554 0.63907 0.64617 0.66010 Alpha virt. eigenvalues -- 0.67102 0.68927 0.70408 0.72159 0.74332 Alpha virt. eigenvalues -- 0.76876 0.77466 0.83319 0.83567 0.86217 Alpha virt. eigenvalues -- 0.87383 0.90988 0.91756 0.93059 0.95233 Alpha virt. eigenvalues -- 0.96898 0.97190 0.98735 0.99205 1.00873 Alpha virt. eigenvalues -- 1.01360 1.02473 1.04993 1.05262 1.06708 Alpha virt. eigenvalues -- 1.08325 1.10800 1.10837 1.12340 1.13301 Alpha virt. eigenvalues -- 1.15191 1.16324 1.18215 1.18936 1.22768 Alpha virt. eigenvalues -- 1.22961 1.27226 1.28699 1.30952 1.32851 Alpha virt. eigenvalues -- 1.33048 1.35413 1.37811 1.44317 1.44895 Alpha virt. eigenvalues -- 1.46690 1.49115 1.50929 1.52823 1.55173 Alpha virt. eigenvalues -- 1.55315 1.57468 1.57759 1.59409 1.63343 Alpha virt. eigenvalues -- 1.65629 1.66600 1.69051 1.73345 1.74223 Alpha virt. eigenvalues -- 1.75874 1.76861 1.85691 1.88921 1.90306 Alpha virt. eigenvalues -- 1.95211 2.00886 2.01263 2.05406 2.12220 Alpha virt. eigenvalues -- 2.14939 2.18447 2.19707 2.21630 2.32741 Alpha virt. eigenvalues -- 2.35486 2.37863 2.41411 2.43301 2.43403 Alpha virt. eigenvalues -- 2.44737 2.45495 2.56020 2.56673 2.56854 Alpha virt. eigenvalues -- 2.57316 2.59695 2.61860 2.64450 2.69032 Alpha virt. eigenvalues -- 2.69226 2.71636 2.75451 2.78597 2.84924 Alpha virt. eigenvalues -- 2.86693 2.94451 2.94492 2.97491 2.98443 Alpha virt. eigenvalues -- 3.02109 3.04762 3.09780 3.10317 3.14360 Alpha virt. eigenvalues -- 3.16598 3.19774 3.22267 3.25270 3.26424 Alpha virt. eigenvalues -- 3.30306 3.30621 3.33791 3.35468 3.36888 Alpha virt. eigenvalues -- 3.39685 3.42004 3.42643 3.45289 3.48330 Alpha virt. eigenvalues -- 3.50840 3.52634 3.54353 3.56597 3.57248 Alpha virt. eigenvalues -- 3.59284 3.60025 3.65562 3.67826 3.69607 Alpha virt. eigenvalues -- 3.70378 3.74695 3.77606 3.83531 3.89068 Alpha virt. eigenvalues -- 4.04078 4.17265 4.24156 4.30414 4.38707 Alpha virt. eigenvalues -- 4.45963 4.58381 4.61399 4.67332 4.69494 Alpha virt. eigenvalues -- 4.71395 4.71784 4.78987 4.81157 4.84482 Alpha virt. eigenvalues -- 4.89175 4.89778 4.93584 4.96300 4.99132 Alpha virt. eigenvalues -- 5.14690 5.22920 5.25386 5.39350 5.80072 Alpha virt. eigenvalues -- 6.18485 6.57529 6.62419 6.65249 6.66039 Alpha virt. eigenvalues -- 6.78595 6.82158 6.87636 7.01237 7.10905 Alpha virt. eigenvalues -- 7.11280 23.53065 23.71254 23.73645 23.79685 Alpha virt. eigenvalues -- 23.90487 24.10583 35.37894 35.48264 49.78208 Alpha virt. eigenvalues -- 49.86218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.272188 -0.424105 -0.015915 -0.924960 -0.015915 -0.424105 2 C -0.424105 6.734037 -0.294375 0.165418 -0.023455 -0.397280 3 C -0.015915 -0.294375 6.537881 0.046177 -0.543287 -0.023455 4 C -0.924960 0.165418 0.046177 6.082872 0.046177 0.165418 5 C -0.015915 -0.023455 -0.543287 0.046177 6.537881 -0.294375 6 C -0.424105 -0.397280 -0.023455 0.165418 -0.294375 6.734037 7 H -0.031530 0.009744 -0.000645 0.031394 -0.038064 0.391643 8 H 0.041698 -0.016441 -0.027245 -0.178904 0.533078 -0.005292 9 N 0.034399 0.031245 -0.012943 0.159627 -0.012943 0.031245 10 H 0.000537 -0.000947 -0.020271 -0.065320 0.057184 0.004461 11 H 0.000537 0.004461 0.057184 -0.065320 -0.020271 -0.000947 12 H 0.041698 -0.005292 0.533078 -0.178904 -0.027245 -0.016441 13 H -0.031530 0.391643 -0.038064 0.031394 -0.000645 0.009744 14 N -0.037361 0.098915 -0.053546 0.045807 -0.053546 0.098915 15 O -0.137433 0.047480 0.135182 -0.007292 -0.013344 -0.054608 16 O -0.137433 -0.054608 -0.013344 -0.007292 0.135182 0.047480 17 H 0.363974 -0.020480 -0.006703 0.002786 -0.006703 -0.020480 7 8 9 10 11 12 1 C -0.031530 0.041698 0.034399 0.000537 0.000537 0.041698 2 C 0.009744 -0.016441 0.031245 -0.000947 0.004461 -0.005292 3 C -0.000645 -0.027245 -0.012943 -0.020271 0.057184 0.533078 4 C 0.031394 -0.178904 0.159627 -0.065320 -0.065320 -0.178904 5 C -0.038064 0.533078 -0.012943 0.057184 -0.020271 -0.027245 6 C 0.391643 -0.005292 0.031245 0.004461 -0.000947 -0.016441 7 H 0.472184 -0.005573 -0.000539 -0.000035 0.000017 0.000047 8 H -0.005573 0.511557 0.004641 0.004170 0.000110 -0.000159 9 N -0.000539 0.004641 6.412352 0.373193 0.373193 0.004641 10 H -0.000035 0.004170 0.373193 0.355804 -0.007149 0.000110 11 H 0.000017 0.000110 0.373193 -0.007149 0.355804 0.004170 12 H 0.000047 -0.000159 0.004641 0.000110 0.004170 0.511557 13 H -0.000187 0.000047 -0.000539 0.000017 -0.000035 -0.005573 14 N -0.007443 -0.000691 -0.001043 -0.000005 -0.000005 -0.000691 15 O -0.000136 0.000043 0.000139 0.000001 -0.000001 0.000118 16 O 0.000222 0.000118 0.000139 -0.000001 0.000001 0.000043 17 H -0.001349 -0.000332 0.000457 -0.000009 -0.000009 -0.000332 13 14 15 16 17 1 C -0.031530 -0.037361 -0.137433 -0.137433 0.363974 2 C 0.391643 0.098915 0.047480 -0.054608 -0.020480 3 C -0.038064 -0.053546 0.135182 -0.013344 -0.006703 4 C 0.031394 0.045807 -0.007292 -0.007292 0.002786 5 C -0.000645 -0.053546 -0.013344 0.135182 -0.006703 6 C 0.009744 0.098915 -0.054608 0.047480 -0.020480 7 H -0.000187 -0.007443 -0.000136 0.000222 -0.001349 8 H 0.000047 -0.000691 0.000043 0.000118 -0.000332 9 N -0.000539 -0.001043 0.000139 0.000139 0.000457 10 H 0.000017 -0.000005 0.000001 -0.000001 -0.000009 11 H -0.000035 -0.000005 -0.000001 0.000001 -0.000009 12 H -0.005573 -0.000691 0.000118 0.000043 -0.000332 13 H 0.472184 -0.007443 0.000222 -0.000136 -0.001349 14 N -0.007443 5.856476 0.432719 0.432719 0.005047 15 O 0.000222 0.432719 7.793924 -0.043002 -0.006214 16 O -0.000136 0.432719 -0.043002 7.793924 -0.006214 17 H -0.001349 0.005047 -0.006214 -0.006214 0.496417 Mulliken charges: 1 1 C 0.425254 2 C -0.245962 3 C -0.259711 4 C 0.650925 5 C -0.259711 6 C -0.245962 7 H 0.180249 8 H 0.139174 9 N -0.397263 10 H 0.298257 11 H 0.298257 12 H 0.139174 13 H 0.180249 14 N 0.191175 15 O -0.147798 16 O -0.147798 17 H 0.201491 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.626744 2 C -0.065713 3 C -0.120537 4 C 0.650925 5 C -0.120537 6 C -0.065713 9 N 0.199251 14 N 0.191175 15 O -0.147798 16 O -0.147798 Electronic spatial extent (au): = 1488.9189 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3338 Y= -9.4081 Z= 0.0000 Tot= 9.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5480 YY= -24.3292 ZZ= -44.6260 XY= 1.8861 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7136 YY= 17.5052 ZZ= -2.7916 XY= 1.8861 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5475 YYY= -132.8259 ZZZ= 0.0000 XYY= 21.2802 XXY= 5.6095 XXZ= -0.0000 XZZ= 4.1528 YZZ= -18.1369 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.2163 YYYY= -807.8347 ZZZZ= -330.0744 XXXY= 138.6796 XXXZ= 0.0000 YYYX= 116.4244 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -250.5004 XXZZ= -97.7848 YYZZ= -232.6773 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 43.6502 N-N= 5.101460735628D+02 E-N=-2.157661046366D+03 KE= 4.907462945475D+02 Symmetry A' KE= 3.274823578991D+02 Symmetry A" KE= 1.632639366484D+02 B after Tr= 0.025644 -0.115351 0.005655 Rot= 0.999999 0.000762 0.000123 -0.000941 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 N,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,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=1.48275156 B2=1.34161481 B3=1.44156481 B4=1.44156481 B5=1.48275156 B6=1.08233932 B7=1.08361969 B8=1.31455834 B9=1.0124293 B10=1.0124293 B11=1.08361969 B12=1.08233932 B13=1.57334635 B14=1.20949339 B15=1.20949339 B16=1.10237329 A1=121.5693187 A2=120.21914206 A3=120.15343185 A4=115.84721728 A5=117.32621341 A6=120.79597262 A7=119.91516353 A8=121.58835817 A9=121.58835817 A10=118.97000996 A11=121.09061066 A12=111.38419297 A13=115.93814998 A14=115.93814998 A15=108.15512626 D1=-3.39792497 D2=-0.9074954 D3=7.26484243 D4=174.07547277 D5=-178.01949628 D6=-179.44042986 D7=179.04347504 D8=-0.50701681 D9=177.70081224 D10=177.99257156 D11=135.93233485 D12=25.63735693 D13=-156.64463097 D14=-114.28372443 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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) para-nitra tion arenium aniline\\1,1\C,0.1367307006,0.0119450465,0.1123935757\C,- 0.0377752844,-0.130142643,1.5779688696\C,0.9970715777,-0.0105901877,2. 4233856233\C,2.3307166519,0.1895146872,1.9140154735\C,2.5624011311,0.2 427251321,0.4921856506\C,1.5363246016,0.1245919687,-0.3640513588\H,1.6 97933221,0.1302566472,-1.4342424539\H,3.5772551932,0.3562175912,0.1296 634765\N,3.3418586204,0.2948776937,2.7474146514\H,4.2904501267,0.42145 63256,2.4170132461\H,3.2099575364,0.2466015639,3.7500534716\H,0.849987 522,-0.0851327179,3.4943857746\H,-1.0399726939,-0.3128152355,1.9436046 049\N,-0.647319473,-1.1056407312,-0.6697100532\O,-1.6051464699,-1.5765 794977,-0.1008002333\O,-0.2427243611,-1.3561004353,-1.7816664341\H,-0. 4103774427,0.9119518136,-0.2130098276\\Version=ES64L-G16RevC.01\State= 1-A'\HF=-492.5834044\RMSD=6.553e-09\RMSF=6.638e-05\Dipole=2.6688998,1. 6275523,2.3767563\Quadrupole=6.9568075,-10.9062976,3.9494901,1.1419419 ,7.4709166,-0.2327346\PG=CS [SG(C2H1N2),X(C4H6O2)]\\@ The archive entry for this job was punched. THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 47 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 1.8 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 07:53:34 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-1704971/384802/Gau-31163.chk" ------------------------------------------- C6H7O2N2(+1) para-nitration arenium aniline ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1367307006,0.0119450465,0.1123935757 C,0,-0.0377752844,-0.130142643,1.5779688696 C,0,0.9970715777,-0.0105901877,2.4233856233 C,0,2.3307166519,0.1895146872,1.9140154735 C,0,2.5624011311,0.2427251321,0.4921856506 C,0,1.5363246016,0.1245919687,-0.3640513588 H,0,1.697933221,0.1302566472,-1.4342424539 H,0,3.5772551932,0.3562175912,0.1296634765 N,0,3.3418586204,0.2948776937,2.7474146514 H,0,4.2904501267,0.4214563256,2.4170132461 H,0,3.2099575364,0.2466015639,3.7500534716 H,0,0.849987522,-0.0851327179,3.4943857746 H,0,-1.0399726939,-0.3128152355,1.9436046049 N,0,-0.647319473,-1.1056407312,-0.6697100532 O,0,-1.6051464699,-1.5765794977,-0.1008002333 O,0,-0.2427243611,-1.3561004353,-1.7816664341 H,0,-0.4103774427,0.9119518136,-0.2130098276 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4828 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5733 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3416 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0823 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4416 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0836 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4416 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3146 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3416 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0836 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0823 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0124 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0124 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2095 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2095 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.8472 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.3842 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.1551 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 111.3842 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 108.1551 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 100.7118 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5693 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.3262 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.0906 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2191 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.796 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.97 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1534 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.9152 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.9152 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2191 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.97 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.796 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.5693 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.3262 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.0906 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.5884 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 121.5884 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 116.8218 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 115.9381 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 115.9381 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 128.077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.2648 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -174.0755 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 135.9323 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -45.408 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -114.2837 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) 64.376 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -7.2648 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 174.0755 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -135.9323 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 45.408 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) 114.2837 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -64.376 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) 25.6374 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,16) -156.6446 calculate D2E/DX2 analytically ! ! D15 D(6,1,14,15) 156.6446 calculate D2E/DX2 analytically ! ! D16 D(6,1,14,16) -25.6374 calculate D2E/DX2 analytically ! ! D17 D(17,1,14,15) -88.859 calculate D2E/DX2 analytically ! ! D18 D(17,1,14,16) 88.859 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -3.3979 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 178.0195 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 177.9926 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -0.59 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.9075 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -179.4404 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 177.7008 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) -0.8321 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.9075 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -177.7008 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 179.4404 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.8321 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,10) 179.0435 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,11) -0.507 calculate D2E/DX2 analytically ! ! D33 D(5,4,9,10) 0.507 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,11) -179.0435 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 3.3979 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -177.9926 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) -178.0195 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.59 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 0.136731 0.011945 0.112394 2 6 0 -0.037775 -0.130143 1.577969 3 6 0 0.997072 -0.010590 2.423386 4 6 0 2.330717 0.189515 1.914015 5 6 0 2.562401 0.242725 0.492186 6 6 0 1.536325 0.124592 -0.364051 7 1 0 1.697933 0.130257 -1.434242 8 1 0 3.577255 0.356218 0.129663 9 7 0 3.341859 0.294878 2.747415 10 1 0 4.290450 0.421456 2.417013 11 1 0 3.209958 0.246602 3.750053 12 1 0 0.849988 -0.085133 3.494386 13 1 0 -1.039973 -0.312815 1.943605 14 7 0 -0.647319 -1.105641 -0.669710 15 8 0 -1.605146 -1.576579 -0.100800 16 8 0 -0.242724 -1.356100 -1.781666 17 1 0 -0.410377 0.911952 -0.213010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482752 0.000000 3 C 2.466045 1.341615 0.000000 4 C 2.844459 2.413475 1.441565 0.000000 5 C 2.466045 2.842336 2.498791 1.441565 0.000000 6 C 1.482752 2.512792 2.842336 2.413475 1.341615 7 H 2.200780 3.486246 3.923307 3.408043 2.114493 8 H 3.457749 3.924612 3.471751 2.183016 1.083620 9 N 4.158874 3.601412 2.386699 1.314558 2.386699 10 H 4.767846 4.443174 3.321603 2.036507 2.592886 11 H 4.767846 3.925259 2.592886 2.036507 3.321603 12 H 3.457749 2.112535 1.083620 2.183016 3.471751 13 H 2.200780 1.082339 2.114493 3.408043 3.923307 14 N 1.573346 2.524916 3.670204 4.149911 3.670204 15 O 2.367065 2.714240 3.949098 4.761259 4.585843 16 O 2.367065 3.582196 4.585843 4.761259 3.949098 17 H 1.102373 2.105326 3.127711 3.543974 3.127711 6 7 8 9 10 6 C 0.000000 7 H 1.082339 0.000000 8 H 2.112535 2.455343 0.000000 9 N 3.601412 4.496204 2.629029 0.000000 10 H 3.925259 4.651678 2.396846 1.012429 0.000000 11 H 4.443174 5.401544 3.640625 1.012429 1.724829 12 H 3.924612 5.005675 4.353635 2.629029 3.640625 13 H 3.486246 4.370617 5.005675 4.496204 5.401544 14 N 2.524916 2.759015 4.541262 5.436151 6.020088 15 O 3.582196 3.949898 5.535892 6.007291 6.714878 16 O 2.714240 2.469031 4.601897 6.007291 6.429486 17 H 2.105326 2.558795 4.040728 4.819146 5.408825 11 12 13 14 15 11 H 0.000000 12 H 2.396846 0.000000 13 H 4.651678 2.455343 0.000000 14 N 6.020088 4.541262 2.759015 0.000000 15 O 6.429486 4.601897 2.469031 1.209493 0.000000 16 O 6.714878 5.535892 3.949898 1.209493 2.174883 17 H 5.408825 4.040728 2.558795 2.082161 2.762762 16 17 16 O 0.000000 17 H 2.762762 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431607 0.842564 0.000000 2 6 0 0.346768 0.059734 1.256396 3 6 0 0.346768 -1.281863 1.249396 4 6 0 0.356610 -2.000906 0.000000 5 6 0 0.346768 -1.281863 -1.249396 6 6 0 0.346768 0.059734 -1.256396 7 1 0 0.306984 0.613807 -2.185308 8 1 0 0.316392 -1.841504 -2.176817 9 7 0 0.345428 -3.315416 0.000000 10 1 0 0.337534 -3.845692 -0.862414 11 1 0 0.337534 -3.845692 0.862414 12 1 0 0.316392 -1.841504 2.176817 13 1 0 0.306984 0.613807 2.185308 14 7 0 -0.589219 2.039784 -0.000000 15 8 0 -0.915988 2.456398 1.087442 16 8 0 -0.915988 2.456398 -1.087442 17 1 0 1.388770 1.389433 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3365391 0.8631620 0.7201834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 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 510.1460735628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384802/Gau-31163.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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) = -492.583404368 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 312 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 0.13254088D+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 symmetry-blocked form, NReq=1788718166. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 2.76D-14 2.78D-09 XBig12= 2.28D+02 1.03D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.76D-14 2.78D-09 XBig12= 1.13D+02 4.99D+00. 36 vectors produced by pass 2 Test12= 2.76D-14 2.78D-09 XBig12= 2.27D+00 1.66D-01. 36 vectors produced by pass 3 Test12= 2.76D-14 2.78D-09 XBig12= 1.86D-02 1.16D-02. 36 vectors produced by pass 4 Test12= 2.76D-14 2.78D-09 XBig12= 7.37D-05 8.62D-04. 36 vectors produced by pass 5 Test12= 2.76D-14 2.78D-09 XBig12= 1.97D-07 4.31D-05. 20 vectors produced by pass 6 Test12= 2.76D-14 2.78D-09 XBig12= 3.56D-10 2.11D-06. 3 vectors produced by pass 7 Test12= 2.76D-14 2.78D-09 XBig12= 5.62D-13 1.05D-07. 2 vectors produced by pass 8 Test12= 2.76D-14 2.78D-09 XBig12= 1.17D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 36 vectors. Isotropic polarizability for W= 0.000000 93.88 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 -- -19.32334 -19.32332 -14.71519 -14.57669 -10.47181 Alpha occ. eigenvalues -- -10.42713 -10.39902 -10.39901 -10.38620 -10.38620 Alpha occ. eigenvalues -- -1.40188 -1.23490 -1.18020 -1.06807 -0.97504 Alpha occ. eigenvalues -- -0.97451 -0.87336 -0.83562 -0.79800 -0.75678 Alpha occ. eigenvalues -- -0.74841 -0.72717 -0.71721 -0.67754 -0.67098 Alpha occ. eigenvalues -- -0.65063 -0.64139 -0.63426 -0.61815 -0.59282 Alpha occ. eigenvalues -- -0.54945 -0.49834 -0.48779 -0.47634 -0.46039 Alpha occ. eigenvalues -- -0.45929 Alpha virt. eigenvalues -- -0.29361 -0.22584 -0.21026 -0.16009 -0.13570 Alpha virt. eigenvalues -- -0.13200 -0.12778 -0.10367 -0.09115 -0.08807 Alpha virt. eigenvalues -- -0.08238 -0.06867 -0.06182 -0.05815 -0.04925 Alpha virt. eigenvalues -- -0.03993 -0.02895 -0.01841 -0.01423 -0.00750 Alpha virt. eigenvalues -- -0.00406 0.00550 0.01024 0.01066 0.01328 Alpha virt. eigenvalues -- 0.03137 0.03863 0.04037 0.04799 0.05251 Alpha virt. eigenvalues -- 0.05419 0.05681 0.06528 0.06753 0.07712 Alpha virt. eigenvalues -- 0.07831 0.07969 0.08849 0.09679 0.10426 Alpha virt. eigenvalues -- 0.10671 0.11236 0.12699 0.14074 0.14653 Alpha virt. eigenvalues -- 0.15520 0.15677 0.16499 0.16621 0.18207 Alpha virt. eigenvalues -- 0.18603 0.19720 0.20632 0.21640 0.22616 Alpha virt. eigenvalues -- 0.23564 0.26072 0.26727 0.29100 0.29625 Alpha virt. eigenvalues -- 0.31810 0.32670 0.32985 0.33864 0.34134 Alpha virt. eigenvalues -- 0.35472 0.36489 0.36496 0.37432 0.38357 Alpha virt. eigenvalues -- 0.41223 0.41799 0.43524 0.43790 0.45650 Alpha virt. eigenvalues -- 0.46630 0.47758 0.48597 0.49001 0.49597 Alpha virt. eigenvalues -- 0.51048 0.51729 0.53028 0.53985 0.54766 Alpha virt. eigenvalues -- 0.55124 0.56730 0.58115 0.59126 0.61314 Alpha virt. eigenvalues -- 0.62227 0.63554 0.63907 0.64617 0.66010 Alpha virt. eigenvalues -- 0.67102 0.68927 0.70408 0.72159 0.74332 Alpha virt. eigenvalues -- 0.76876 0.77466 0.83319 0.83567 0.86217 Alpha virt. eigenvalues -- 0.87383 0.90988 0.91756 0.93059 0.95233 Alpha virt. eigenvalues -- 0.96898 0.97190 0.98735 0.99205 1.00873 Alpha virt. eigenvalues -- 1.01360 1.02473 1.04993 1.05262 1.06708 Alpha virt. eigenvalues -- 1.08325 1.10800 1.10837 1.12340 1.13301 Alpha virt. eigenvalues -- 1.15191 1.16324 1.18215 1.18936 1.22768 Alpha virt. eigenvalues -- 1.22961 1.27226 1.28699 1.30952 1.32851 Alpha virt. eigenvalues -- 1.33048 1.35413 1.37811 1.44317 1.44895 Alpha virt. eigenvalues -- 1.46690 1.49115 1.50929 1.52823 1.55173 Alpha virt. eigenvalues -- 1.55315 1.57468 1.57759 1.59409 1.63343 Alpha virt. eigenvalues -- 1.65629 1.66600 1.69051 1.73345 1.74223 Alpha virt. eigenvalues -- 1.75874 1.76861 1.85691 1.88921 1.90306 Alpha virt. eigenvalues -- 1.95211 2.00886 2.01263 2.05406 2.12220 Alpha virt. eigenvalues -- 2.14939 2.18447 2.19707 2.21630 2.32741 Alpha virt. eigenvalues -- 2.35486 2.37863 2.41411 2.43301 2.43403 Alpha virt. eigenvalues -- 2.44737 2.45494 2.56020 2.56673 2.56854 Alpha virt. eigenvalues -- 2.57316 2.59695 2.61860 2.64450 2.69032 Alpha virt. eigenvalues -- 2.69226 2.71636 2.75451 2.78597 2.84924 Alpha virt. eigenvalues -- 2.86693 2.94451 2.94492 2.97491 2.98443 Alpha virt. eigenvalues -- 3.02109 3.04762 3.09780 3.10317 3.14360 Alpha virt. eigenvalues -- 3.16598 3.19774 3.22267 3.25270 3.26424 Alpha virt. eigenvalues -- 3.30306 3.30621 3.33791 3.35468 3.36888 Alpha virt. eigenvalues -- 3.39685 3.42004 3.42643 3.45289 3.48330 Alpha virt. eigenvalues -- 3.50840 3.52634 3.54353 3.56597 3.57248 Alpha virt. eigenvalues -- 3.59284 3.60025 3.65562 3.67826 3.69607 Alpha virt. eigenvalues -- 3.70378 3.74695 3.77606 3.83531 3.89068 Alpha virt. eigenvalues -- 4.04078 4.17265 4.24156 4.30414 4.38707 Alpha virt. eigenvalues -- 4.45963 4.58381 4.61399 4.67332 4.69494 Alpha virt. eigenvalues -- 4.71395 4.71784 4.78987 4.81157 4.84482 Alpha virt. eigenvalues -- 4.89175 4.89778 4.93584 4.96300 4.99132 Alpha virt. eigenvalues -- 5.14690 5.22920 5.25386 5.39350 5.80072 Alpha virt. eigenvalues -- 6.18485 6.57529 6.62419 6.65249 6.66039 Alpha virt. eigenvalues -- 6.78595 6.82158 6.87636 7.01237 7.10905 Alpha virt. eigenvalues -- 7.11280 23.53065 23.71254 23.73645 23.79685 Alpha virt. eigenvalues -- 23.90487 24.10583 35.37894 35.48264 49.78208 Alpha virt. eigenvalues -- 49.86218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.272187 -0.424105 -0.015915 -0.924960 -0.015915 -0.424105 2 C -0.424105 6.734036 -0.294374 0.165418 -0.023455 -0.397280 3 C -0.015915 -0.294374 6.537881 0.046177 -0.543288 -0.023455 4 C -0.924960 0.165418 0.046177 6.082873 0.046177 0.165418 5 C -0.015915 -0.023455 -0.543288 0.046177 6.537881 -0.294374 6 C -0.424105 -0.397280 -0.023455 0.165418 -0.294374 6.734036 7 H -0.031530 0.009744 -0.000645 0.031394 -0.038064 0.391643 8 H 0.041698 -0.016441 -0.027245 -0.178904 0.533078 -0.005292 9 N 0.034399 0.031245 -0.012943 0.159627 -0.012943 0.031245 10 H 0.000537 -0.000947 -0.020271 -0.065320 0.057184 0.004461 11 H 0.000537 0.004461 0.057184 -0.065320 -0.020271 -0.000947 12 H 0.041698 -0.005292 0.533078 -0.178904 -0.027245 -0.016441 13 H -0.031530 0.391643 -0.038064 0.031394 -0.000645 0.009744 14 N -0.037361 0.098915 -0.053546 0.045807 -0.053546 0.098915 15 O -0.137433 0.047480 0.135182 -0.007292 -0.013344 -0.054607 16 O -0.137433 -0.054607 -0.013344 -0.007292 0.135182 0.047480 17 H 0.363974 -0.020480 -0.006703 0.002786 -0.006703 -0.020480 7 8 9 10 11 12 1 C -0.031530 0.041698 0.034399 0.000537 0.000537 0.041698 2 C 0.009744 -0.016441 0.031245 -0.000947 0.004461 -0.005292 3 C -0.000645 -0.027245 -0.012943 -0.020271 0.057184 0.533078 4 C 0.031394 -0.178904 0.159627 -0.065320 -0.065320 -0.178904 5 C -0.038064 0.533078 -0.012943 0.057184 -0.020271 -0.027245 6 C 0.391643 -0.005292 0.031245 0.004461 -0.000947 -0.016441 7 H 0.472184 -0.005573 -0.000539 -0.000035 0.000017 0.000047 8 H -0.005573 0.511557 0.004641 0.004170 0.000110 -0.000159 9 N -0.000539 0.004641 6.412352 0.373193 0.373193 0.004641 10 H -0.000035 0.004170 0.373193 0.355804 -0.007149 0.000110 11 H 0.000017 0.000110 0.373193 -0.007149 0.355804 0.004170 12 H 0.000047 -0.000159 0.004641 0.000110 0.004170 0.511557 13 H -0.000187 0.000047 -0.000539 0.000017 -0.000035 -0.005573 14 N -0.007443 -0.000691 -0.001043 -0.000005 -0.000005 -0.000691 15 O -0.000136 0.000043 0.000139 0.000001 -0.000001 0.000118 16 O 0.000222 0.000118 0.000139 -0.000001 0.000001 0.000043 17 H -0.001349 -0.000332 0.000457 -0.000009 -0.000009 -0.000332 13 14 15 16 17 1 C -0.031530 -0.037361 -0.137433 -0.137433 0.363974 2 C 0.391643 0.098915 0.047480 -0.054607 -0.020480 3 C -0.038064 -0.053546 0.135182 -0.013344 -0.006703 4 C 0.031394 0.045807 -0.007292 -0.007292 0.002786 5 C -0.000645 -0.053546 -0.013344 0.135182 -0.006703 6 C 0.009744 0.098915 -0.054607 0.047480 -0.020480 7 H -0.000187 -0.007443 -0.000136 0.000222 -0.001349 8 H 0.000047 -0.000691 0.000043 0.000118 -0.000332 9 N -0.000539 -0.001043 0.000139 0.000139 0.000457 10 H 0.000017 -0.000005 0.000001 -0.000001 -0.000009 11 H -0.000035 -0.000005 -0.000001 0.000001 -0.000009 12 H -0.005573 -0.000691 0.000118 0.000043 -0.000332 13 H 0.472184 -0.007443 0.000222 -0.000136 -0.001349 14 N -0.007443 5.856476 0.432719 0.432719 0.005047 15 O 0.000222 0.432719 7.793924 -0.043002 -0.006214 16 O -0.000136 0.432719 -0.043002 7.793924 -0.006214 17 H -0.001349 0.005047 -0.006214 -0.006214 0.496417 Mulliken charges: 1 1 C 0.425254 2 C -0.245962 3 C -0.259711 4 C 0.650924 5 C -0.259711 6 C -0.245962 7 H 0.180249 8 H 0.139174 9 N -0.397262 10 H 0.298257 11 H 0.298257 12 H 0.139174 13 H 0.180249 14 N 0.191175 15 O -0.147798 16 O -0.147798 17 H 0.201491 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.626745 2 C -0.065712 3 C -0.120537 4 C 0.650924 5 C -0.120537 6 C -0.065712 9 N 0.199252 14 N 0.191175 15 O -0.147798 16 O -0.147798 APT charges: 1 1 C -0.152830 2 C 0.179097 3 C -0.301861 4 C 0.957781 5 C -0.301861 6 C 0.179097 7 H 0.123266 8 H 0.081002 9 N -0.719718 10 H 0.290523 11 H 0.290523 12 H 0.081002 13 H 0.123266 14 N 1.324273 15 O -0.633648 16 O -0.633648 17 H 0.113739 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039091 2 C 0.302362 3 C -0.220859 4 C 0.957781 5 C -0.220859 6 C 0.302362 9 N -0.138672 14 N 1.324273 15 O -0.633648 16 O -0.633648 Electronic spatial extent (au): = 1488.9189 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3338 Y= -9.4081 Z= 0.0000 Tot= 9.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5480 YY= -24.3292 ZZ= -44.6260 XY= 1.8861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7136 YY= 17.5052 ZZ= -2.7916 XY= 1.8861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5475 YYY= -132.8259 ZZZ= -0.0000 XYY= 21.2802 XXY= 5.6095 XXZ= -0.0000 XZZ= 4.1528 YZZ= -18.1369 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.2163 YYYY= -807.8345 ZZZZ= -330.0744 XXXY= 138.6796 XXXZ= -0.0000 YYYX= 116.4244 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -250.5004 XXZZ= -97.7848 YYZZ= -232.6773 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 43.6502 N-N= 5.101460735628D+02 E-N=-2.157661045672D+03 KE= 4.907462936439D+02 Symmetry A' KE= 3.274823571960D+02 Symmetry A" KE= 1.632639364480D+02 Exact polarizability: 54.661 -11.631 138.460 0.000 -0.000 88.526 Approx polarizability: 86.170 -13.280 234.686 0.000 0.000 157.355 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4561 -3.9183 -3.2355 -0.0009 -0.0006 -0.0005 Low frequencies --- 8.4786 65.7999 205.9818 Diagonal vibrational polarizability: 22.1391580 32.3261332 23.4963507 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 -- 8.1453 65.7994 205.9815 Red. masses -- 8.9339 5.4094 5.3296 Frc consts -- 0.0003 0.0138 0.1332 IR Inten -- 0.0442 2.6779 1.4705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 -0.16 -0.07 -0.00 0.00 0.00 0.18 2 6 -0.16 -0.04 0.03 -0.21 -0.06 -0.00 0.06 -0.07 0.15 3 6 -0.16 -0.04 -0.01 -0.10 -0.06 -0.00 0.19 -0.08 0.05 4 6 0.00 -0.00 -0.03 0.05 -0.06 0.00 -0.00 0.00 -0.02 5 6 0.16 0.04 -0.01 -0.10 -0.06 0.00 -0.19 0.08 0.05 6 6 0.16 0.04 0.03 -0.21 -0.06 0.00 -0.06 0.07 0.15 7 1 0.28 0.06 0.03 -0.30 -0.06 0.01 -0.10 0.14 0.19 8 1 0.29 0.07 -0.03 -0.10 -0.06 0.00 -0.35 0.16 0.01 9 7 0.00 -0.00 -0.08 0.32 -0.07 0.00 0.00 0.00 -0.16 10 1 0.11 0.03 -0.10 0.43 -0.07 0.00 -0.16 0.11 -0.23 11 1 -0.11 -0.03 -0.10 0.43 -0.07 -0.00 0.16 -0.11 -0.23 12 1 -0.29 -0.07 -0.03 -0.10 -0.06 -0.00 0.35 -0.16 0.01 13 1 -0.28 -0.06 0.03 -0.30 -0.06 -0.01 0.10 -0.14 0.19 14 7 0.00 0.00 0.02 0.04 0.09 -0.00 0.00 -0.00 -0.02 15 8 0.35 0.31 0.01 0.12 0.15 0.00 -0.11 0.19 -0.13 16 8 -0.35 -0.31 0.01 0.12 0.15 -0.00 0.11 -0.19 -0.13 17 1 -0.00 -0.00 0.21 -0.07 -0.20 -0.00 0.00 0.00 0.21 4 5 6 A' A' A" Frequencies -- 212.0113 343.6882 369.2377 Red. masses -- 4.7592 5.9281 2.8212 Frc consts -- 0.1260 0.4126 0.2266 IR Inten -- 5.0463 0.8464 0.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.04 0.00 0.14 0.03 -0.00 -0.00 -0.00 -0.01 2 6 -0.06 -0.05 -0.01 0.22 -0.07 -0.05 0.20 0.02 0.01 3 6 0.26 -0.06 -0.01 -0.07 -0.09 -0.04 -0.18 0.01 0.01 4 6 0.16 -0.07 -0.00 -0.11 -0.17 -0.00 0.00 0.00 0.01 5 6 0.26 -0.06 0.01 -0.07 -0.09 0.04 0.18 -0.01 0.01 6 6 -0.06 -0.05 0.01 0.22 -0.07 0.05 -0.20 -0.02 0.01 7 1 -0.14 -0.07 0.00 0.43 -0.13 -0.00 -0.47 -0.02 0.02 8 1 0.41 -0.06 -0.00 -0.08 -0.04 0.01 0.28 -0.02 0.02 9 7 -0.19 -0.07 -0.00 0.06 -0.19 -0.00 -0.00 0.00 -0.06 10 1 -0.35 -0.07 0.00 0.15 -0.19 -0.00 0.28 0.06 -0.10 11 1 -0.35 -0.07 -0.00 0.15 -0.19 0.00 -0.28 -0.06 -0.10 12 1 0.41 -0.06 0.00 -0.08 -0.04 -0.01 -0.28 0.02 0.02 13 1 -0.14 -0.07 -0.00 0.43 -0.13 0.00 0.47 0.02 0.02 14 7 -0.08 0.07 -0.00 -0.12 0.18 -0.00 0.00 -0.00 0.04 15 8 -0.00 0.14 -0.00 -0.12 0.19 -0.02 -0.05 0.07 -0.00 16 8 -0.00 0.14 0.00 -0.12 0.19 0.02 0.05 -0.07 -0.00 17 1 -0.18 -0.05 0.00 0.01 0.24 -0.00 0.00 -0.00 -0.24 7 8 9 A" A' A" Frequencies -- 391.8664 488.5807 492.3700 Red. masses -- 3.2712 2.8021 4.2834 Frc consts -- 0.2960 0.3941 0.6118 IR Inten -- 0.1956 10.2077 1.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.20 0.09 0.00 0.00 0.00 -0.12 2 6 0.01 -0.04 -0.01 -0.08 0.02 -0.06 -0.05 0.08 -0.16 3 6 -0.00 -0.01 -0.17 -0.00 0.01 -0.05 0.04 0.08 0.03 4 6 -0.00 0.00 -0.17 0.19 -0.08 -0.00 0.00 -0.00 0.08 5 6 0.00 0.01 -0.17 -0.00 0.01 0.05 -0.04 -0.08 0.03 6 6 -0.01 0.04 -0.01 -0.08 0.02 0.06 0.05 -0.08 -0.16 7 1 -0.02 0.13 0.04 -0.47 -0.02 0.05 0.33 -0.20 -0.25 8 1 0.01 0.10 -0.22 -0.35 0.07 0.02 0.07 -0.21 0.10 9 7 0.00 0.00 0.23 -0.04 -0.09 0.00 -0.00 -0.00 -0.07 10 1 -0.01 -0.36 0.45 -0.18 -0.09 -0.00 -0.20 0.17 -0.17 11 1 0.01 0.36 0.45 -0.18 -0.09 0.00 0.20 -0.17 -0.17 12 1 -0.01 -0.10 -0.22 -0.35 0.07 -0.02 -0.07 0.21 0.10 13 1 0.02 -0.13 0.04 -0.47 -0.02 -0.05 -0.33 0.20 -0.25 14 7 0.00 0.00 0.09 0.11 0.09 -0.00 0.00 0.00 0.18 15 8 -0.07 0.10 0.03 -0.06 -0.02 -0.01 -0.13 0.16 0.09 16 8 0.07 -0.10 0.03 -0.06 -0.02 0.01 0.13 -0.16 0.09 17 1 -0.00 -0.00 0.04 0.24 0.01 0.00 0.00 0.00 -0.15 10 11 12 A' A" A" Frequencies -- 583.7570 605.0739 636.0069 Red. masses -- 5.0738 6.8369 1.0813 Frc consts -- 1.0187 1.4748 0.2577 IR Inten -- 6.3079 3.4637 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.25 0.00 0.00 -0.00 0.13 0.00 -0.00 -0.01 2 6 -0.03 0.12 -0.13 -0.04 0.29 0.22 -0.04 0.01 -0.02 3 6 0.02 0.09 -0.14 0.01 0.29 -0.16 0.03 0.01 -0.00 4 6 -0.14 -0.17 0.00 -0.00 0.00 -0.13 -0.00 0.00 0.01 5 6 0.02 0.09 0.14 -0.01 -0.29 -0.16 -0.03 -0.01 -0.00 6 6 -0.03 0.12 0.13 0.04 -0.29 0.22 0.04 -0.01 -0.02 7 1 0.18 -0.01 0.05 0.06 -0.18 0.28 -0.08 -0.01 -0.02 8 1 0.33 0.27 0.02 -0.05 -0.18 -0.23 -0.27 -0.02 0.01 9 7 0.01 -0.23 -0.00 -0.00 0.00 -0.11 -0.00 0.00 -0.00 10 1 0.16 -0.23 -0.00 -0.02 0.07 -0.16 0.64 0.01 -0.01 11 1 0.16 -0.23 0.00 0.02 -0.07 -0.16 -0.64 -0.01 -0.01 12 1 0.33 0.27 -0.02 0.05 0.18 -0.23 0.27 0.02 0.01 13 1 0.18 -0.01 -0.05 -0.06 0.18 0.28 0.08 0.01 -0.02 14 7 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.07 -0.09 0.05 0.01 -0.01 0.01 -0.01 0.01 0.01 16 8 0.07 -0.09 -0.05 -0.01 0.01 0.01 0.01 -0.01 0.01 17 1 -0.13 0.19 -0.00 0.00 -0.00 -0.10 0.00 -0.00 0.08 13 14 15 A' A' A" Frequencies -- 637.3899 659.1567 799.8089 Red. masses -- 2.7501 1.3835 1.2534 Frc consts -- 0.6583 0.3542 0.4724 IR Inten -- 97.9165 94.3003 0.5662 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.06 -0.02 0.03 0.01 -0.00 -0.01 0.07 -0.01 0.02 3 6 0.06 -0.02 0.02 0.01 0.00 -0.00 0.08 -0.01 0.00 4 6 -0.14 0.01 0.00 0.06 0.00 -0.00 -0.00 0.00 -0.01 5 6 0.06 -0.02 -0.02 0.01 0.00 0.00 -0.08 0.01 0.00 6 6 -0.06 -0.02 -0.03 0.01 -0.00 0.01 -0.07 0.01 0.02 7 1 0.13 -0.01 -0.04 -0.10 0.00 0.01 0.44 -0.00 0.00 8 1 0.38 -0.05 -0.02 -0.15 0.00 0.01 0.44 0.03 -0.02 9 7 -0.04 0.01 -0.00 -0.14 0.00 -0.00 0.00 0.00 -0.00 10 1 0.40 0.01 0.00 0.67 -0.01 -0.00 0.28 -0.02 0.01 11 1 0.40 0.01 -0.00 0.67 -0.01 0.00 -0.28 0.02 0.01 12 1 0.38 -0.05 0.02 -0.15 0.00 -0.01 -0.44 -0.03 -0.02 13 1 0.13 -0.01 0.04 -0.10 0.00 -0.01 -0.44 0.00 0.00 14 7 0.22 0.16 -0.00 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 15 8 -0.09 -0.03 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 16 8 -0.09 -0.03 0.02 0.02 0.01 -0.00 -0.01 0.01 -0.01 17 1 0.24 -0.39 -0.00 -0.04 0.10 0.00 0.00 0.00 -0.22 16 17 18 A' A' A' Frequencies -- 802.6097 809.6177 847.0533 Red. masses -- 5.8204 6.3781 5.4469 Frc consts -- 2.2091 2.4632 2.3026 IR Inten -- 38.0687 10.1088 79.3067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.27 0.07 0.00 0.14 0.07 -0.00 2 6 -0.00 -0.15 -0.26 0.09 0.01 0.12 -0.02 -0.01 0.09 3 6 -0.00 -0.09 -0.21 -0.14 -0.02 0.05 0.13 -0.04 0.12 4 6 -0.00 0.13 0.00 0.34 -0.01 -0.00 -0.25 -0.00 0.00 5 6 -0.00 -0.09 0.21 -0.14 -0.02 -0.05 0.13 -0.04 -0.12 6 6 -0.00 -0.15 0.26 0.09 0.01 -0.12 -0.02 -0.01 -0.09 7 1 0.06 -0.34 0.16 0.43 -0.05 -0.17 -0.45 -0.01 -0.08 8 1 0.05 -0.09 0.22 -0.18 -0.09 -0.02 -0.22 -0.10 -0.08 9 7 0.00 0.27 0.00 -0.07 -0.03 0.00 0.06 -0.03 -0.00 10 1 0.00 0.30 -0.01 -0.00 -0.04 0.00 0.01 -0.03 0.00 11 1 0.00 0.30 0.01 -0.00 -0.04 -0.00 0.01 -0.03 -0.00 12 1 0.05 -0.09 -0.22 -0.18 -0.09 0.02 -0.22 -0.10 0.08 13 1 0.06 -0.34 -0.16 0.43 -0.05 0.17 -0.45 -0.01 0.08 14 7 -0.05 0.13 0.00 0.08 0.27 -0.00 -0.17 0.18 -0.00 15 8 0.02 -0.04 0.10 0.00 -0.10 0.16 0.06 -0.06 0.22 16 8 0.02 -0.04 -0.10 0.00 -0.10 -0.16 0.06 -0.06 -0.22 17 1 -0.02 0.03 0.00 -0.19 -0.07 -0.00 -0.02 0.32 -0.00 19 20 21 A' A' A' Frequencies -- 887.8698 905.2632 982.4830 Red. masses -- 2.4141 2.6760 4.2298 Frc consts -- 1.1213 1.2921 2.4056 IR Inten -- 28.6030 73.5073 16.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 -0.00 0.09 0.28 -0.00 -0.06 0.19 0.00 2 6 -0.08 0.03 -0.04 -0.06 -0.05 0.11 0.02 -0.06 -0.19 3 6 -0.08 0.03 0.04 -0.05 -0.07 -0.02 -0.02 -0.08 0.28 4 6 0.10 -0.01 -0.00 0.05 0.01 -0.00 0.01 -0.00 0.00 5 6 -0.08 0.03 -0.04 -0.05 -0.07 0.02 -0.02 -0.08 -0.28 6 6 -0.08 0.03 0.04 -0.06 -0.05 -0.11 0.02 -0.06 0.19 7 1 0.23 0.15 0.10 0.08 -0.31 -0.28 -0.08 0.09 0.29 8 1 0.57 0.08 -0.10 0.36 -0.21 0.09 0.08 0.16 -0.43 9 7 -0.03 -0.03 0.00 -0.01 0.04 0.00 -0.00 0.04 0.00 10 1 0.00 -0.04 0.00 -0.00 0.05 -0.00 0.00 0.03 0.01 11 1 0.00 -0.04 -0.00 -0.00 0.05 0.00 0.00 0.03 -0.01 12 1 0.57 0.08 0.10 0.36 -0.21 -0.09 0.08 0.16 0.43 13 1 0.23 0.15 -0.10 0.08 -0.31 0.28 -0.08 0.09 -0.29 14 7 -0.12 0.02 -0.00 -0.01 -0.08 -0.00 0.06 -0.02 0.00 15 8 0.02 -0.00 0.06 0.01 0.02 -0.02 -0.00 -0.00 -0.04 16 8 0.02 -0.00 -0.06 0.01 0.02 0.02 -0.00 -0.00 0.04 17 1 0.12 -0.05 0.00 0.03 0.36 -0.00 -0.09 0.25 0.00 22 23 24 A" A' A" Frequencies -- 998.6863 1030.7167 1037.7863 Red. masses -- 1.2710 1.3624 1.5901 Frc consts -- 0.7469 0.8528 1.0090 IR Inten -- 1.2149 7.2440 2.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.04 0.03 -0.00 0.00 0.00 0.07 2 6 -0.06 -0.00 -0.03 -0.10 -0.00 -0.02 0.05 -0.03 -0.03 3 6 0.08 0.02 -0.02 0.06 -0.00 0.02 -0.02 0.01 -0.09 4 6 -0.00 -0.00 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.10 5 6 -0.08 -0.02 -0.02 0.06 -0.00 -0.02 0.02 -0.01 -0.09 6 6 0.06 0.00 -0.03 -0.10 -0.00 0.02 -0.05 0.03 -0.03 7 1 -0.43 0.06 0.02 0.57 -0.04 -0.04 0.19 0.19 0.05 8 1 0.47 -0.07 -0.01 -0.39 0.04 -0.03 -0.12 -0.04 -0.07 9 7 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.11 10 1 0.02 0.11 -0.05 -0.01 0.00 -0.00 0.00 0.56 -0.23 11 1 -0.02 -0.11 -0.05 -0.01 0.00 0.00 -0.00 -0.56 -0.23 12 1 -0.47 0.07 -0.01 -0.39 0.04 0.03 0.12 0.04 -0.07 13 1 0.43 -0.06 0.02 0.57 -0.04 0.04 -0.19 -0.19 0.05 14 7 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 16 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 -0.00 0.00 0.33 0.08 -0.06 -0.00 0.00 -0.00 0.14 25 26 27 A" A" A' Frequencies -- 1105.3678 1179.7230 1187.5619 Red. masses -- 1.4608 1.0938 1.3203 Frc consts -- 1.0516 0.8969 1.0971 IR Inten -- 3.4964 4.3270 68.6376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.04 0.02 -0.08 0.00 2 6 0.07 0.00 -0.06 -0.02 -0.02 -0.02 -0.03 0.01 0.00 3 6 -0.02 0.04 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.01 4 6 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 0.01 0.00 5 6 0.02 -0.04 0.01 -0.00 -0.02 -0.01 0.01 -0.00 0.01 6 6 -0.07 -0.00 -0.06 0.02 0.02 -0.02 -0.03 0.01 -0.00 7 1 0.17 -0.04 -0.10 -0.01 0.43 0.21 0.07 0.07 0.03 8 1 -0.03 -0.25 0.13 -0.02 -0.35 0.19 0.01 -0.08 0.05 9 7 0.00 -0.00 -0.05 -0.00 0.00 -0.03 0.00 -0.01 -0.00 10 1 0.01 -0.24 0.09 -0.00 -0.14 0.05 -0.00 -0.01 0.00 11 1 -0.01 0.24 0.09 0.00 0.14 0.05 -0.00 -0.01 -0.00 12 1 0.03 0.25 0.13 0.02 0.35 0.19 0.01 -0.08 -0.05 13 1 -0.17 0.04 -0.10 0.01 -0.43 0.21 0.07 0.07 -0.03 14 7 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.04 0.07 0.00 15 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.05 16 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.05 17 1 0.00 -0.00 0.77 0.00 -0.00 -0.42 -0.51 0.82 -0.00 28 29 30 A' A" A' Frequencies -- 1228.7004 1339.5027 1363.6937 Red. masses -- 1.1213 1.6859 4.5776 Frc consts -- 0.9974 1.7823 5.0155 IR Inten -- 25.6757 4.1463 236.0934 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.00 0.22 -0.01 0.03 0.00 2 6 0.00 -0.03 0.01 -0.02 -0.02 -0.03 0.02 0.04 -0.04 3 6 -0.00 0.05 0.00 0.00 -0.03 -0.01 -0.00 0.02 0.05 4 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.06 -0.00 0.07 -0.00 5 6 -0.00 0.05 -0.00 -0.00 0.03 -0.01 -0.00 0.02 -0.05 6 6 0.00 -0.03 -0.01 0.02 0.02 -0.03 0.02 0.04 0.04 7 1 -0.05 -0.42 -0.23 -0.08 -0.41 -0.29 -0.06 -0.31 -0.17 8 1 0.01 0.45 -0.24 -0.00 -0.17 0.11 0.00 -0.25 0.11 9 7 0.00 0.02 0.00 -0.00 0.00 0.03 -0.00 -0.05 0.00 10 1 0.00 0.04 -0.01 -0.00 0.10 -0.03 -0.00 -0.11 0.04 11 1 0.00 0.04 0.01 0.00 -0.10 -0.03 -0.00 -0.11 -0.04 12 1 0.01 0.45 0.24 0.00 0.17 0.11 0.00 -0.25 -0.11 13 1 -0.05 -0.42 0.23 0.08 0.41 -0.29 -0.06 -0.31 0.17 14 7 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.23 0.23 -0.00 15 8 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.09 -0.11 -0.21 16 8 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.09 -0.11 0.21 17 1 -0.08 0.08 0.00 -0.00 0.00 -0.57 0.28 -0.48 -0.00 31 32 33 A" A' A" Frequencies -- 1399.6803 1420.6934 1480.6251 Red. masses -- 1.8249 1.8679 4.1461 Frc consts -- 2.1064 2.2213 5.3553 IR Inten -- 2.1705 21.4315 22.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.05 -0.00 -0.00 -0.00 -0.05 2 6 -0.00 0.06 -0.10 -0.00 -0.02 0.08 -0.01 -0.01 0.09 3 6 0.00 0.03 0.02 0.00 -0.07 -0.07 0.00 -0.10 -0.20 4 6 0.00 0.00 0.14 0.00 -0.12 0.00 -0.00 0.00 0.38 5 6 -0.00 -0.03 0.02 0.00 -0.07 0.07 -0.00 0.10 -0.20 6 6 0.00 -0.06 -0.10 -0.00 -0.02 -0.08 0.01 0.01 0.09 7 1 -0.02 0.17 0.04 0.02 0.43 0.18 -0.03 -0.37 -0.12 8 1 -0.00 0.52 -0.31 -0.00 0.38 -0.21 0.01 -0.24 -0.00 9 7 -0.00 -0.00 -0.05 0.00 0.08 -0.00 0.00 -0.00 -0.09 10 1 0.00 -0.20 0.07 0.00 0.22 -0.08 -0.01 -0.36 0.13 11 1 -0.00 0.20 0.07 0.00 0.22 0.08 0.01 0.36 0.13 12 1 0.00 -0.52 -0.31 -0.00 0.38 0.21 -0.01 0.24 -0.00 13 1 0.02 -0.17 0.04 0.02 0.43 -0.18 0.03 0.37 -0.12 14 7 -0.00 0.00 0.01 -0.06 0.06 -0.00 0.00 -0.00 -0.04 15 8 0.01 -0.01 -0.01 0.02 -0.03 -0.05 -0.01 0.01 0.02 16 8 -0.01 0.01 -0.01 0.02 -0.03 0.05 0.01 -0.01 0.02 17 1 0.00 -0.00 -0.20 0.07 -0.07 0.00 -0.00 0.00 -0.04 34 35 36 A' A" A" Frequencies -- 1545.2967 1615.3195 1655.4605 Red. masses -- 2.5515 6.4529 13.6107 Frc consts -- 3.5898 9.9203 21.9769 IR Inten -- 92.5701 1.5673 333.1633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.00 -0.00 0.06 0.00 0.00 -0.07 2 6 -0.00 -0.11 0.04 0.01 0.35 -0.06 -0.01 0.10 0.02 3 6 0.00 -0.01 -0.05 -0.00 -0.33 -0.01 0.00 -0.11 -0.04 4 6 0.00 0.30 -0.00 0.00 -0.00 -0.08 0.00 0.00 0.02 5 6 0.00 -0.01 0.05 0.00 0.33 -0.01 -0.00 0.11 -0.04 6 6 -0.00 -0.11 -0.04 -0.01 -0.35 -0.06 0.01 -0.10 0.02 7 1 0.02 0.21 0.15 0.02 0.18 0.29 -0.01 -0.07 0.07 8 1 0.00 0.31 -0.12 0.02 -0.13 0.31 -0.00 -0.09 0.09 9 7 -0.00 -0.11 0.00 -0.00 0.00 0.05 -0.00 -0.00 0.00 10 1 -0.00 -0.46 0.20 0.00 0.11 -0.02 0.00 -0.01 0.01 11 1 -0.00 -0.46 -0.20 -0.00 -0.11 -0.02 -0.00 0.01 0.01 12 1 0.00 0.31 0.12 -0.02 0.13 0.31 0.00 0.09 0.09 13 1 0.02 0.21 -0.15 -0.02 -0.18 0.29 0.01 0.07 0.07 14 7 -0.01 0.01 -0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.79 15 8 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.09 -0.12 -0.33 16 8 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.09 0.12 -0.33 17 1 0.01 0.03 0.00 -0.00 0.00 0.14 0.00 -0.00 0.11 37 38 39 A' A' A' Frequencies -- 1686.4954 1701.8265 2978.7095 Red. masses -- 2.3996 2.2621 1.0789 Frc consts -- 4.0213 3.8600 5.6403 IR Inten -- 0.0899 468.9992 26.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.00 -0.00 -0.02 0.00 -0.07 -0.04 0.00 2 6 0.00 0.16 -0.02 0.00 0.11 -0.02 -0.00 -0.00 0.00 3 6 -0.00 -0.16 -0.02 -0.00 -0.13 -0.02 -0.00 0.00 0.00 4 6 0.00 -0.01 -0.00 0.00 0.17 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.16 0.02 -0.00 -0.13 0.02 -0.00 0.00 -0.00 6 6 0.00 0.16 0.02 0.00 0.11 0.02 -0.00 -0.00 -0.00 7 1 -0.01 -0.09 -0.15 -0.01 -0.07 -0.10 0.00 -0.01 0.01 8 1 -0.01 0.10 -0.15 -0.00 0.09 -0.13 -0.00 0.00 0.00 9 7 0.00 0.12 0.00 -0.00 -0.15 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.49 0.37 0.01 0.50 -0.39 0.00 0.00 0.00 11 1 -0.01 -0.49 -0.37 0.01 0.50 0.39 0.00 0.00 -0.00 12 1 -0.01 0.10 0.15 -0.00 0.09 0.13 -0.00 0.00 -0.00 13 1 -0.01 -0.09 0.15 -0.01 -0.07 0.10 0.00 -0.01 -0.01 14 7 0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 16 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 17 1 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.86 0.50 0.00 40 41 42 A" A' A" Frequencies -- 3182.2535 3182.9728 3209.5868 Red. masses -- 1.0907 1.0921 1.0938 Frc consts -- 6.5079 6.5191 6.6385 IR Inten -- 0.5040 0.8348 17.3819 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 0.01 0.00 -0.00 -0.01 0.00 -0.03 -0.05 3 6 0.00 0.03 -0.05 -0.00 -0.03 0.05 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.03 -0.05 -0.00 -0.03 -0.05 -0.00 -0.01 -0.01 6 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.03 -0.05 7 1 -0.01 0.07 -0.13 -0.01 0.08 -0.14 0.02 -0.35 0.59 8 1 0.02 0.35 0.59 0.02 0.35 0.59 0.00 0.08 0.12 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.02 -0.35 0.59 0.02 0.35 -0.59 -0.00 -0.08 0.12 13 1 0.01 -0.07 -0.13 -0.01 0.08 0.14 -0.02 0.35 0.59 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 -- 3210.7795 3535.0539 3644.6300 Red. masses -- 1.0961 1.0471 1.1060 Frc consts -- 6.6575 7.7098 8.6559 IR Inten -- 11.5963 296.3853 99.6914 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 0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.02 -0.35 0.59 0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.08 0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.00 -0.09 10 1 -0.00 0.00 -0.00 0.01 0.36 0.61 0.01 0.37 0.60 11 1 -0.00 0.00 0.00 0.01 0.36 -0.61 -0.01 -0.37 0.60 12 1 0.00 0.08 -0.13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.02 -0.35 -0.59 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 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 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 -- 540.902163 2090.848842 2505.946858 X -0.224687 0.000000 0.974431 Y 0.974431 0.000000 0.224687 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16013 0.04143 0.03456 Rotational constants (GHZ): 3.33654 0.86316 0.72018 Zero-point vibrational energy 344852.8 (Joules/Mol) 82.42181 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.72 94.67 296.36 305.04 494.49 (Kelvin) 531.25 563.81 702.96 708.41 839.90 870.57 915.07 917.06 948.38 1150.75 1154.78 1164.86 1218.72 1277.45 1302.47 1413.57 1436.89 1482.97 1493.14 1590.38 1697.36 1708.64 1767.83 1927.25 1962.05 2013.83 2044.06 2130.29 2223.34 2324.08 2381.84 2426.49 2448.55 4285.70 4578.55 4579.59 4617.88 4619.60 5086.15 5243.81 Zero-point correction= 0.131348 (Hartree/Particle) Thermal correction to Energy= 0.139903 Thermal correction to Enthalpy= 0.140848 Thermal correction to Gibbs Free Energy= 0.095539 Sum of electronic and zero-point Energies= -492.452057 Sum of electronic and thermal Energies= -492.443501 Sum of electronic and thermal Enthalpies= -492.442557 Sum of electronic and thermal Free Energies= -492.487865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.791 32.270 95.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.701 Rotational 0.889 2.981 29.429 Vibrational 86.013 26.309 25.230 Vibration 1 0.593 1.987 8.419 Vibration 2 0.597 1.971 4.275 Vibration 3 0.640 1.831 2.079 Vibration 4 0.643 1.823 2.026 Vibration 5 0.722 1.588 1.195 Vibration 6 0.742 1.535 1.083 Vibration 7 0.759 1.488 0.993 Vibration 8 0.844 1.275 0.687 Vibration 9 0.848 1.267 0.677 Vibration 10 0.941 1.066 0.478 Vibration 11 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.113494D-43 -43.945025 -101.187161 Total V=0 0.295516D+17 16.470582 37.924916 Vib (Bot) 0.292219D-57 -57.534292 -132.477602 Vib (Bot) 1 0.254392D+02 1.405504 3.236293 Vib (Bot) 2 0.313615D+01 0.496396 1.142994 Vib (Bot) 3 0.965781D+00 -0.015121 -0.034818 Vib (Bot) 4 0.936060D+00 -0.028696 -0.066076 Vib (Bot) 5 0.539007D+00 -0.268406 -0.618027 Vib (Bot) 6 0.493323D+00 -0.306869 -0.706591 Vib (Bot) 7 0.457530D+00 -0.339580 -0.781913 Vib (Bot) 8 0.339782D+00 -0.468800 -1.079451 Vib (Bot) 9 0.336053D+00 -0.473592 -1.090486 Vib (Bot) 10 0.260054D+00 -0.584937 -1.346867 Vib (Bot) 11 0.245490D+00 -0.609966 -1.404498 Vib (V=0) 0.760879D+03 2.881316 6.634474 Vib (V=0) 1 0.259442D+02 1.414040 3.255946 Vib (V=0) 2 0.367575D+01 0.565346 1.301758 Vib (V=0) 3 0.158754D+01 0.200723 0.462183 Vib (V=0) 4 0.156123D+01 0.193467 0.445474 Vib (V=0) 5 0.123521D+01 0.091740 0.211238 Vib (V=0) 6 0.120240D+01 0.080049 0.184321 Vib (V=0) 7 0.117774D+01 0.071050 0.163599 Vib (V=0) 8 0.110453D+01 0.043176 0.099416 Vib (V=0) 9 0.110244D+01 0.042354 0.097524 Vib (V=0) 10 0.106358D+01 0.026772 0.061645 Vib (V=0) 11 0.105701D+01 0.024081 0.055449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.644487D+08 7.809214 17.981380 Rotational 0.602632D+06 5.780052 13.309062 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124248 -0.000043929 -0.000106471 2 6 0.000044323 -0.000007007 0.000053885 3 6 -0.000215470 -0.000038307 0.000052160 4 6 0.000193846 0.000019564 0.000159688 5 6 0.000009011 -0.000001980 -0.000224789 6 6 0.000062602 -0.000004049 0.000031333 7 1 0.000004696 0.000007946 0.000000876 8 1 0.000002957 -0.000001365 0.000003982 9 7 -0.000060433 0.000019451 -0.000046432 10 1 -0.000000267 -0.000006733 -0.000004189 11 1 -0.000003258 -0.000007217 -0.000000499 12 1 0.000004666 -0.000001089 0.000001875 13 1 0.000000850 0.000007324 0.000005622 14 7 0.000049244 0.000068088 0.000048846 15 8 -0.000023434 -0.000002868 0.000043853 16 8 0.000037785 0.000007039 -0.000031674 17 1 0.000017130 -0.000014868 0.000011934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224789 RMS 0.000066396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171587 RMS 0.000034901 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 --- 0.00008 0.00384 0.00972 0.01309 0.01617 Eigenvalues --- 0.01854 0.01977 0.02017 0.02193 0.02345 Eigenvalues --- 0.03190 0.03728 0.04713 0.05462 0.07538 Eigenvalues --- 0.11384 0.11410 0.11678 0.11782 0.12658 Eigenvalues --- 0.13386 0.13970 0.15822 0.17933 0.18881 Eigenvalues --- 0.20161 0.21962 0.25909 0.28464 0.29203 Eigenvalues --- 0.31730 0.34763 0.35564 0.35803 0.35804 Eigenvalues --- 0.36058 0.36402 0.37541 0.45904 0.46027 Eigenvalues --- 0.50230 0.58239 0.59977 0.61321 0.80437 Angle between quadratic step and forces= 50.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021392 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.52D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 0.00005 0.00000 0.00027 0.00027 2.80227 R2 2.80199 0.00005 0.00000 0.00027 0.00027 2.80227 R3 2.97319 -0.00011 0.00000 -0.00095 -0.00095 2.97224 R4 2.08318 -0.00002 0.00000 -0.00009 -0.00009 2.08310 R5 2.53528 -0.00005 0.00000 -0.00014 -0.00014 2.53514 R6 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R7 2.72416 0.00017 0.00000 0.00053 0.00053 2.72470 R8 2.04774 0.00000 0.00000 -0.00000 -0.00000 2.04774 R9 2.72416 0.00017 0.00000 0.00053 0.00053 2.72470 R10 2.48416 -0.00008 0.00000 -0.00024 -0.00024 2.48392 R11 2.53528 -0.00005 0.00000 -0.00014 -0.00014 2.53514 R12 2.04774 0.00000 0.00000 -0.00000 -0.00000 2.04774 R13 2.04532 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R14 1.91321 0.00000 0.00000 0.00001 0.00001 1.91323 R15 1.91321 0.00000 0.00000 0.00001 0.00001 1.91323 R16 2.28561 0.00004 0.00000 0.00011 0.00011 2.28572 R17 2.28561 0.00004 0.00000 0.00011 0.00011 2.28572 A1 2.02192 0.00002 0.00000 -0.00011 -0.00011 2.02181 A2 1.94402 -0.00001 0.00000 -0.00002 -0.00002 1.94400 A3 1.88766 -0.00000 0.00000 -0.00010 -0.00010 1.88756 A4 1.94402 -0.00001 0.00000 -0.00002 -0.00002 1.94400 A5 1.88766 -0.00000 0.00000 -0.00010 -0.00010 1.88756 A6 1.75775 0.00001 0.00000 0.00042 0.00042 1.75817 A7 2.12178 0.00002 0.00000 0.00016 0.00016 2.12194 A8 2.04773 -0.00000 0.00000 -0.00007 -0.00007 2.04766 A9 2.11343 -0.00002 0.00000 -0.00009 -0.00009 2.11334 A10 2.09822 -0.00002 0.00000 -0.00006 -0.00006 2.09816 A11 2.10829 0.00002 0.00000 0.00015 0.00015 2.10844 A12 2.07642 0.00001 0.00000 -0.00009 -0.00009 2.07633 A13 2.09707 -0.00002 0.00000 -0.00008 -0.00008 2.09699 A14 2.09291 0.00001 0.00000 0.00004 0.00004 2.09296 A15 2.09291 0.00001 0.00000 0.00004 0.00004 2.09296 A16 2.09822 -0.00002 0.00000 -0.00006 -0.00006 2.09816 A17 2.07642 0.00001 0.00000 -0.00009 -0.00009 2.07633 A18 2.10829 0.00002 0.00000 0.00015 0.00015 2.10844 A19 2.12178 0.00002 0.00000 0.00016 0.00016 2.12194 A20 2.04773 -0.00000 0.00000 -0.00007 -0.00007 2.04766 A21 2.11343 -0.00002 0.00000 -0.00009 -0.00009 2.11334 A22 2.12212 -0.00000 0.00000 -0.00001 -0.00001 2.12211 A23 2.12212 -0.00000 0.00000 -0.00001 -0.00001 2.12211 A24 2.03893 0.00001 0.00000 0.00001 0.00001 2.03893 A25 2.02350 -0.00002 0.00000 0.00002 0.00002 2.02352 A26 2.02350 -0.00002 0.00000 0.00002 0.00002 2.02352 A27 2.23537 0.00004 0.00000 -0.00003 -0.00003 2.23534 D1 0.12680 0.00000 0.00000 -0.00004 -0.00004 0.12675 D2 -3.03819 0.00000 0.00000 -0.00016 -0.00016 -3.03835 D3 2.37247 -0.00001 0.00000 -0.00020 -0.00020 2.37227 D4 -0.79252 -0.00001 0.00000 -0.00031 -0.00031 -0.79283 D5 -1.99463 0.00000 0.00000 0.00024 0.00024 -1.99439 D6 1.12357 -0.00000 0.00000 0.00012 0.00012 1.12369 D7 -0.12680 -0.00000 0.00000 0.00004 0.00004 -0.12675 D8 3.03819 -0.00000 0.00000 0.00016 0.00016 3.03835 D9 -2.37247 0.00001 0.00000 0.00020 0.00020 -2.37227 D10 0.79252 0.00001 0.00000 0.00031 0.00031 0.79283 D11 1.99463 -0.00000 0.00000 -0.00024 -0.00024 1.99439 D12 -1.12357 0.00000 0.00000 -0.00012 -0.00012 -1.12369 D13 0.44746 -0.00001 0.00000 0.00004 0.00004 0.44749 D14 -2.73396 0.00000 0.00000 0.00015 0.00015 -2.73381 D15 2.73396 -0.00000 0.00000 -0.00015 -0.00015 2.73381 D16 -0.44746 0.00001 0.00000 -0.00004 -0.00004 -0.44749 D17 -1.55088 -0.00000 0.00000 -0.00006 -0.00006 -1.55094 D18 1.55088 0.00000 0.00000 0.00006 0.00006 1.55094 D19 -0.05930 0.00000 0.00000 0.00015 0.00015 -0.05915 D20 3.10703 -0.00000 0.00000 -0.00000 -0.00000 3.10702 D21 3.10656 0.00000 0.00000 0.00027 0.00027 3.10683 D22 -0.01030 0.00000 0.00000 0.00012 0.00012 -0.01018 D23 -0.01584 -0.00000 0.00000 -0.00027 -0.00027 -0.01611 D24 -3.13183 -0.00000 0.00000 -0.00045 -0.00045 -3.13228 D25 3.10146 -0.00000 0.00000 -0.00012 -0.00012 3.10135 D26 -0.01452 -0.00000 0.00000 -0.00030 -0.00030 -0.01482 D27 0.01584 0.00000 0.00000 0.00027 0.00027 0.01611 D28 -3.10146 0.00000 0.00000 0.00012 0.00012 -3.10135 D29 3.13183 0.00000 0.00000 0.00045 0.00045 3.13228 D30 0.01452 0.00000 0.00000 0.00030 0.00030 0.01482 D31 3.12490 -0.00000 0.00000 -0.00024 -0.00024 3.12465 D32 -0.00885 0.00001 0.00000 0.00042 0.00042 -0.00843 D33 0.00885 -0.00001 0.00000 -0.00042 -0.00042 0.00843 D34 -3.12490 0.00000 0.00000 0.00024 0.00024 -3.12465 D35 0.05930 -0.00000 0.00000 -0.00015 -0.00015 0.05915 D36 -3.10656 -0.00000 0.00000 -0.00027 -0.00027 -3.10683 D37 -3.10703 0.00000 0.00000 0.00000 0.00000 -3.10702 D38 0.01030 -0.00000 0.00000 -0.00012 -0.00012 0.01018 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.053318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4828 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.5733 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3416 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0823 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4416 -DE/DX = 0.0002 ! ! R8 R(3,12) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4416 -DE/DX = 0.0002 ! ! R10 R(4,9) 1.3146 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3416 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0823 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0124 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0124 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2095 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2095 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.8472 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3842 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.1551 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.3842 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.1551 -DE/DX = 0.0 ! ! A6 A(14,1,17) 100.7118 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5693 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.3262 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.0906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2191 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.796 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.97 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1534 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9152 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.9152 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2191 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.97 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.796 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.5693 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.3262 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.0906 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.5884 -DE/DX = 0.0 ! ! A23 A(4,9,11) 121.5884 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.8218 -DE/DX = 0.0 ! ! A25 A(1,14,15) 115.9381 -DE/DX = 0.0 ! ! A26 A(1,14,16) 115.9381 -DE/DX = 0.0 ! ! A27 A(15,14,16) 128.077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.2648 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -174.0755 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 135.9323 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -45.408 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -114.2837 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 64.376 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -7.2648 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.0755 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -135.9323 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 45.408 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 114.2837 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -64.376 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) 25.6374 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) -156.6446 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) 156.6446 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) -25.6374 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) -88.859 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) 88.859 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -3.3979 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.0195 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 177.9926 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.59 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.9075 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -179.4404 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 177.7008 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) -0.8321 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.9075 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.7008 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 179.4404 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.8321 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) 179.0435 -DE/DX = 0.0 ! ! D32 D(3,4,9,11) -0.507 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) 0.507 -DE/DX = 0.0 ! ! D34 D(5,4,9,11) -179.0435 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 3.3979 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.9926 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -178.0195 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.59 -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 0.392695D+01 0.998130D+01 0.332940D+02 x 0.266890D+01 0.678366D+01 0.226279D+02 y 0.162755D+01 0.413683D+01 0.137990D+02 z 0.237676D+01 0.604111D+01 0.201510D+02 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 0.938824D+02 0.139119D+02 0.154791D+02 aniso 0.757441D+02 0.112241D+02 0.124885D+02 xx 0.115016D+03 0.170436D+02 0.189636D+02 yx 0.165679D+02 0.245511D+01 0.273168D+01 yy 0.577084D+02 0.855150D+01 0.951483D+01 zx 0.236449D+02 0.350382D+01 0.389852D+01 zy 0.938676D+01 0.139097D+01 0.154767D+01 zz 0.108922D+03 0.161406D+02 0.179589D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03572286 -0.11321052 0.31351185 6 -2.03431790 -1.44297353 1.65434516 6 -1.76689142 -2.24652344 4.04400171 6 0.61598470 -1.95213774 5.33097519 6 2.73627364 -0.82557824 4.04400171 6 2.49407780 -0.01406696 1.65434516 1 4.08419426 0.78008844 0.64231711 1 4.53018964 -0.68665346 5.02166350 7 0.87164508 -2.76235962 7.66532854 1 2.53078135 -2.60453645 8.60487462 1 -0.57759699 -3.58536555 8.60487462 1 -3.31565757 -3.16236084 5.02166350 1 -3.79225722 -1.70527593 0.64231711 7 0.35549229 -1.12660252 -2.46329656 8 -1.50820755 -2.04927643 -3.41161854 8 2.41123014 -0.81252270 -3.41161854 1 -0.58118089 1.84183982 -0.05643664 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.392695D+01 0.998130D+01 0.332940D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.392695D+01 0.998130D+01 0.332940D+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 0.938824D+02 0.139119D+02 0.154791D+02 aniso 0.757441D+02 0.112241D+02 0.124885D+02 xx 0.856427D+02 0.126909D+02 0.141206D+02 yx 0.913714D+01 0.135398D+01 0.150651D+01 yy 0.595690D+02 0.882722D+01 0.982161D+01 zx 0.521964D+01 0.773471D+00 0.860603D+00 zy -0.165417D+02 -0.245123D+01 -0.272737D+01 zz 0.136435D+03 0.202176D+02 0.224952D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\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) para-nitration arenium aniline\\1,1\C, 0.1367307006,0.0119450465,0.1123935757\C,-0.0377752844,-0.130142643,1. 5779688696\C,0.9970715777,-0.0105901877,2.4233856233\C,2.3307166519,0. 1895146872,1.9140154735\C,2.5624011311,0.2427251321,0.4921856506\C,1.5 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BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 30 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.3 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 07:55:30 2026.