Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611582/Gau-30371.inp" -scrdir="/scratch/webmo-13362/611582/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30372. 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 11-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; --------------------------- C7H6ON(+1) 4-aminobenzonium --------------------------- 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 C 5 B7 6 A6 1 D5 0 O 8 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 N 2 B11 1 A10 6 D9 0 H 12 B12 2 A11 1 D10 0 H 12 B13 2 A12 1 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.17 B9 1.09 B10 1.09 B11 1.52 B12 1.07 B13 1.07 B14 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 151.2886 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.52 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.17 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A23 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,12,13) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,12,13) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,12,14) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 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= 76 maximum allowed number of steps= 100. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 4.814235 0.000000 -1.355000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 7 0 -1.316359 0.000000 2.184500 13 1 0 -1.316359 0.000000 3.254500 14 1 0 -2.243006 0.000000 1.649500 15 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.001288 5.559000 5.001288 3.637815 2.710000 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 N 2.550459 1.520000 2.550459 3.859238 4.369000 13 H 3.510637 2.254263 2.784228 4.202978 4.990781 14 H 2.784228 2.254263 3.510637 4.715683 4.990781 15 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.637815 3.608407 1.170000 0.000000 10 H 3.454536 4.355242 2.767081 3.608407 0.000000 11 H 3.939000 5.029000 4.750285 5.814895 2.514500 12 N 3.859238 4.732519 5.909000 7.079000 4.732519 13 H 4.715683 5.663328 6.510285 7.670181 4.899157 14 H 4.202978 4.899157 6.510285 7.670181 5.663328 15 H 2.184034 2.514500 4.750285 5.814895 5.029000 11 12 13 14 15 11 H 0.000000 12 N 2.754786 0.000000 13 H 2.550163 1.070000 0.000000 14 H 3.817705 1.070000 1.853294 0.000000 15 H 4.355242 2.754786 3.817705 2.550163 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 -1.081972 2 6 0 -0.000000 0.000000 -1.794222 3 6 0 -0.000000 -1.233653 -1.081972 4 6 0 0.000000 -1.233653 0.342528 5 6 0 0.000000 0.000000 1.054778 6 6 0 0.000000 1.233653 0.342528 7 1 0 -0.000000 2.177621 0.887528 8 6 0 0.000000 0.000000 2.594778 9 8 0 0.000000 0.000000 3.764778 10 1 0 -0.000000 -2.177621 0.887528 11 1 0 0.000000 -2.177621 -1.626972 12 7 0 -0.000000 0.000000 -3.314222 13 1 0 0.000000 -0.926647 -3.849222 14 1 0 0.000000 0.926647 -3.849222 15 1 0 0.000000 2.177621 -1.626972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3821809 0.8708850 0.7495940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2186864016 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 3.08D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (B1) (B1) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -400.139787054 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.44663 -14.51130 -10.55888 -10.43689 -10.43224 Alpha occ. eigenvalues -- -10.39445 -10.39443 -10.37244 -10.37243 -1.35521 Alpha occ. eigenvalues -- -1.06766 -1.03025 -0.94699 -0.93890 -0.83599 Alpha occ. eigenvalues -- -0.81069 -0.76367 -0.72736 -0.68889 -0.68007 Alpha occ. eigenvalues -- -0.67546 -0.66398 -0.63257 -0.62688 -0.61042 Alpha occ. eigenvalues -- -0.57685 -0.56763 -0.54622 -0.49866 -0.44476 Alpha occ. eigenvalues -- -0.40499 Alpha virt. eigenvalues -- -0.27699 -0.27096 -0.20892 -0.16943 -0.16755 Alpha virt. eigenvalues -- -0.13379 -0.10847 -0.10511 -0.09604 -0.08289 Alpha virt. eigenvalues -- -0.08024 -0.06446 -0.06432 -0.05330 -0.05243 Alpha virt. eigenvalues -- -0.04099 -0.03489 -0.02956 -0.02877 -0.00901 Alpha virt. eigenvalues -- -0.00433 -0.00037 0.00388 0.00434 0.01544 Alpha virt. eigenvalues -- 0.01948 0.02556 0.03904 0.05292 0.05377 Alpha virt. eigenvalues -- 0.05751 0.06763 0.06977 0.07552 0.07655 Alpha virt. eigenvalues -- 0.08463 0.09134 0.10009 0.10208 0.11770 Alpha virt. eigenvalues -- 0.11815 0.13065 0.13931 0.14082 0.15192 Alpha virt. eigenvalues -- 0.15402 0.15425 0.15713 0.16336 0.18677 Alpha virt. eigenvalues -- 0.20451 0.21147 0.21944 0.28196 0.29212 Alpha virt. eigenvalues -- 0.31299 0.31691 0.34232 0.35003 0.36313 Alpha virt. eigenvalues -- 0.37224 0.37835 0.38138 0.38237 0.38681 Alpha virt. eigenvalues -- 0.40710 0.41950 0.42233 0.43774 0.45587 Alpha virt. eigenvalues -- 0.46437 0.48188 0.48334 0.48872 0.49398 Alpha virt. eigenvalues -- 0.50441 0.50722 0.51293 0.51632 0.53197 Alpha virt. eigenvalues -- 0.53709 0.56794 0.58289 0.58768 0.60147 Alpha virt. eigenvalues -- 0.60880 0.63021 0.63251 0.63590 0.63862 Alpha virt. eigenvalues -- 0.65729 0.66328 0.67215 0.68122 0.69666 Alpha virt. eigenvalues -- 0.71886 0.72055 0.75482 0.76626 0.81039 Alpha virt. eigenvalues -- 0.85867 0.86966 0.87343 0.91879 0.92444 Alpha virt. eigenvalues -- 0.94319 0.94476 0.98814 1.01296 1.02479 Alpha virt. eigenvalues -- 1.03784 1.04913 1.04926 1.05603 1.08562 Alpha virt. eigenvalues -- 1.10412 1.11079 1.12358 1.15049 1.15739 Alpha virt. eigenvalues -- 1.17966 1.19171 1.21995 1.24467 1.27901 Alpha virt. eigenvalues -- 1.30120 1.32281 1.37054 1.38256 1.41863 Alpha virt. eigenvalues -- 1.43143 1.44379 1.45315 1.45961 1.54016 Alpha virt. eigenvalues -- 1.56563 1.58368 1.60575 1.62396 1.62432 Alpha virt. eigenvalues -- 1.67246 1.75292 1.78812 1.82541 1.82846 Alpha virt. eigenvalues -- 1.86465 1.90133 1.95998 2.03112 2.05600 Alpha virt. eigenvalues -- 2.08716 2.09396 2.21595 2.30248 2.31262 Alpha virt. eigenvalues -- 2.37749 2.40093 2.41464 2.43274 2.43789 Alpha virt. eigenvalues -- 2.53629 2.54247 2.55863 2.57749 2.61473 Alpha virt. eigenvalues -- 2.63499 2.64605 2.67437 2.67608 2.67756 Alpha virt. eigenvalues -- 2.68974 2.71323 2.79974 2.86272 2.88053 Alpha virt. eigenvalues -- 2.88498 2.88762 2.89115 2.95324 2.95447 Alpha virt. eigenvalues -- 2.97262 3.00680 3.03634 3.12099 3.12550 Alpha virt. eigenvalues -- 3.13687 3.13755 3.17736 3.19819 3.20784 Alpha virt. eigenvalues -- 3.23362 3.25641 3.26065 3.29186 3.33189 Alpha virt. eigenvalues -- 3.35534 3.37469 3.37714 3.38314 3.39157 Alpha virt. eigenvalues -- 3.40431 3.44188 3.44772 3.48619 3.51341 Alpha virt. eigenvalues -- 3.51746 3.57986 3.58619 3.63626 3.64502 Alpha virt. eigenvalues -- 3.68531 3.70008 3.73212 3.76099 3.80441 Alpha virt. eigenvalues -- 3.86637 3.87073 3.87650 4.10566 4.28383 Alpha virt. eigenvalues -- 4.32759 4.46745 4.54294 4.60470 4.67555 Alpha virt. eigenvalues -- 4.75478 4.78773 4.80552 4.84912 4.95724 Alpha virt. eigenvalues -- 4.97959 5.11725 5.24400 5.76008 6.46143 Alpha virt. eigenvalues -- 6.47371 6.82017 6.90442 6.94439 23.44563 Alpha virt. eigenvalues -- 23.71854 23.74816 23.79446 23.81977 23.87618 Alpha virt. eigenvalues -- 23.87658 35.39855 49.76485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.168224 0.120800 -0.185173 -0.427119 0.273232 -0.037121 2 C 0.120800 5.586853 0.120800 0.077884 -0.439808 0.077884 3 C -0.185173 0.120800 6.168224 -0.037121 0.273232 -0.427119 4 C -0.427119 0.077884 -0.037121 6.133912 -0.002542 0.046782 5 C 0.273232 -0.439808 0.273232 -0.002542 5.969062 -0.002542 6 C -0.037121 0.077884 -0.427119 0.046782 -0.002542 6.133912 7 H -0.009538 0.018812 -0.001827 0.005804 -0.061513 0.407165 8 C -0.207620 -0.024324 -0.207620 0.230269 -1.281705 0.230269 9 O 0.000601 0.001299 0.000601 -0.030670 0.303204 -0.030670 10 H -0.001827 0.018812 -0.009538 0.407165 -0.061513 0.005804 11 H -0.025443 -0.144788 0.507827 -0.021470 0.034037 -0.005524 12 N -0.046996 0.165086 -0.046996 0.053469 0.003672 0.053469 13 H -0.031555 -0.060696 0.068984 0.002958 0.001451 0.000052 14 H 0.068984 -0.060696 -0.031555 0.000052 0.001451 0.002958 15 H 0.507827 -0.144788 -0.025443 -0.005524 0.034037 -0.021470 7 8 9 10 11 12 1 C -0.009538 -0.207620 0.000601 -0.001827 -0.025443 -0.046996 2 C 0.018812 -0.024324 0.001299 0.018812 -0.144788 0.165086 3 C -0.001827 -0.207620 0.000601 -0.009538 0.507827 -0.046996 4 C 0.005804 0.230269 -0.030670 0.407165 -0.021470 0.053469 5 C -0.061513 -1.281705 0.303204 -0.061513 0.034037 0.003672 6 C 0.407165 0.230269 -0.030670 0.005804 -0.005524 0.053469 7 H 0.500795 -0.011822 0.002196 -0.000253 0.000044 -0.000373 8 C -0.011822 7.317927 -0.032260 -0.011822 0.001328 0.003239 9 O 0.002196 -0.032260 7.818881 0.002196 -0.000002 -0.000037 10 H -0.000253 -0.011822 0.002196 0.500795 -0.003983 -0.000373 11 H 0.000044 0.001328 -0.000002 -0.003983 0.513196 -0.002129 12 N -0.000373 0.003239 -0.000037 -0.000373 -0.002129 6.679370 13 H 0.000010 -0.000032 0.000000 -0.000010 0.003159 0.359681 14 H -0.000010 -0.000032 0.000000 0.000010 0.000276 0.359681 15 H -0.003983 0.001328 -0.000002 0.000044 -0.000124 -0.002129 13 14 15 1 C -0.031555 0.068984 0.507827 2 C -0.060696 -0.060696 -0.144788 3 C 0.068984 -0.031555 -0.025443 4 C 0.002958 0.000052 -0.005524 5 C 0.001451 0.001451 0.034037 6 C 0.000052 0.002958 -0.021470 7 H 0.000010 -0.000010 -0.003983 8 C -0.000032 -0.000032 0.001328 9 O 0.000000 0.000000 -0.000002 10 H -0.000010 0.000010 0.000044 11 H 0.003159 0.000276 -0.000124 12 N 0.359681 0.359681 -0.002129 13 H 0.369334 -0.005638 0.000276 14 H -0.005638 0.369334 0.003159 15 H 0.000276 0.003159 0.513196 Mulliken charges: 1 1 C -0.167277 2 C 0.686869 3 C -0.167277 4 C -0.433848 5 C 0.956246 6 C -0.433848 7 H 0.154491 8 C -0.007122 9 O -0.035338 10 H 0.154491 11 H 0.143598 12 N -0.578633 13 H 0.292026 14 H 0.292026 15 H 0.143598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023680 2 C 0.686869 3 C -0.023680 4 C -0.279357 5 C 0.956246 6 C -0.279357 8 C -0.007122 9 O -0.035338 12 N 0.005419 Electronic spatial extent (au): = 1384.0745 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9063 Tot= 0.9063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9016 YY= -35.9668 ZZ= -14.5822 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0847 YY= -1.1499 ZZ= 20.2346 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -50.5907 XYY= 0.0000 XXY= -0.0000 XXZ= 9.4536 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.8523 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.9364 YYYY= -249.6733 ZZZZ= -927.9331 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -67.2593 XXZZ= -253.5462 YYZZ= -209.8331 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.722186864016D+02 E-N=-1.663798063749D+03 KE= 3.971869468455D+02 Symmetry A1 KE= 2.981546397341D+02 Symmetry A2 KE= 2.282789790015D+00 Symmetry B1 KE= 1.174445529127D+01 Symmetry B2 KE= 8.500506203019D+01 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 0.031713015 -0.000000000 -0.007986567 2 6 -0.067411605 0.000000000 0.038920108 3 6 0.022773077 -0.000000000 -0.023470993 4 6 -0.021487943 0.000000000 0.016817717 5 6 0.045544134 -0.000000000 -0.026294918 6 6 -0.025308541 0.000000000 0.010200247 7 1 -0.002101499 -0.000000000 0.005513735 8 6 0.002417398 0.000000000 -0.001395685 9 8 -0.078407977 0.000000000 0.045268867 10 1 -0.005825784 -0.000000000 -0.000936916 11 1 0.002282142 0.000000000 -0.005935895 12 7 0.049144592 -0.000000000 -0.028373643 13 1 -0.000445140 0.000000000 -0.047406225 14 1 0.040832425 0.000000000 0.024088615 15 1 0.006281707 0.000000000 0.000991555 ------------------------------------------------------------------- Cartesian Forces: Max 0.078407977 RMS 0.025176564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103382507 RMS 0.023807711 Search for a local minimum. Step number 1 out of a maximum of 76 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 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.28519 Eigenvalues --- 0.30367 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.37230 0.38396 0.38761 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 1.21467 RFO step: Lambda=-7.89597710D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07753164 RMS(Int)= 0.00008294 Iteration 2 RMS(Cart)= 0.00010765 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000486 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.01423 0.00000 -0.02003 -0.02002 2.67190 R2 2.69191 -0.04917 0.00000 -0.06846 -0.06846 2.62346 R3 2.05980 -0.00594 0.00000 -0.00961 -0.00961 2.05019 R4 2.69191 -0.01423 0.00000 -0.02003 -0.02002 2.67190 R5 2.87238 -0.10338 0.00000 -0.18689 -0.18689 2.68549 R6 2.69191 -0.04917 0.00000 -0.06846 -0.06846 2.62346 R7 2.05980 -0.00594 0.00000 -0.00961 -0.00961 2.05019 R8 2.69191 -0.01207 0.00000 -0.01658 -0.01659 2.67532 R9 2.05980 -0.00551 0.00000 -0.00893 -0.00893 2.05087 R10 2.69191 -0.01207 0.00000 -0.01658 -0.01659 2.67532 R11 2.91018 -0.08775 0.00000 -0.16668 -0.16668 2.74350 R12 2.05980 -0.00551 0.00000 -0.00893 -0.00893 2.05087 R13 2.21098 -0.09054 0.00000 -0.04841 -0.04841 2.16257 R14 2.02201 -0.04741 0.00000 -0.07267 -0.07267 1.94934 R15 2.02201 -0.04741 0.00000 -0.07267 -0.07267 1.94934 A1 2.09440 -0.00201 0.00000 -0.00425 -0.00424 2.09015 A2 2.09440 0.00336 0.00000 0.00893 0.00892 2.10332 A3 2.09440 -0.00134 0.00000 -0.00468 -0.00468 2.08971 A4 2.09440 0.00815 0.00000 0.01715 0.01717 2.11156 A5 2.09440 -0.00407 0.00000 -0.00858 -0.00858 2.08581 A6 2.09440 -0.00407 0.00000 -0.00858 -0.00858 2.08581 A7 2.09440 -0.00201 0.00000 -0.00425 -0.00424 2.09015 A8 2.09440 0.00336 0.00000 0.00893 0.00892 2.10332 A9 2.09440 -0.00134 0.00000 -0.00468 -0.00468 2.08971 A10 2.09440 -0.00886 0.00000 -0.01934 -0.01935 2.07505 A11 2.09440 0.00227 0.00000 0.00341 0.00341 2.09780 A12 2.09440 0.00660 0.00000 0.01594 0.01594 2.11033 A13 2.09440 0.01361 0.00000 0.03003 0.03001 2.12441 A14 2.09440 -0.00681 0.00000 -0.01501 -0.01501 2.07939 A15 2.09440 -0.00681 0.00000 -0.01501 -0.01501 2.07939 A16 2.09440 -0.00886 0.00000 -0.01934 -0.01935 2.07505 A17 2.09440 0.00227 0.00000 0.00341 0.00341 2.09780 A18 2.09440 0.00660 0.00000 0.01594 0.01594 2.11033 A19 2.09440 0.00030 0.00000 0.00087 0.00087 2.09526 A20 2.09440 0.00030 0.00000 0.00087 0.00087 2.09526 A21 2.09440 -0.00060 0.00000 -0.00174 -0.00174 2.09266 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.103383 0.000450 NO RMS Force 0.023808 0.000300 NO Maximum Displacement 0.269023 0.001800 NO RMS Displacement 0.077524 0.001200 NO Predicted change in Energy=-3.928070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008971 -0.000000 -0.001543 2 6 0 0.021109 -0.000000 1.412313 3 6 0 1.239475 0.000000 2.129752 4 6 0 2.444759 -0.000000 1.440843 5 6 0 2.423515 0.000000 0.025283 6 6 0 1.208226 -0.000000 -0.700895 7 1 0 1.207213 0.000000 -1.786169 8 6 0 3.680810 0.000000 -0.700617 9 8 0 4.671874 0.000000 -1.272808 10 1 0 3.384127 0.000000 1.984357 11 1 0 1.239844 -0.000000 3.214665 12 7 0 -1.209600 -0.000000 2.122863 13 1 0 -1.210496 -0.000000 3.154409 14 1 0 -2.103393 -0.000000 1.607865 15 1 0 -0.930406 -0.000000 -0.544318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413908 0.000000 3 C 2.461007 1.413908 0.000000 4 C 2.830819 2.423818 1.388274 0.000000 5 C 2.414693 2.774060 2.414693 1.415719 0.000000 6 C 1.388274 2.423818 2.830819 2.473065 1.415719 7 H 2.149575 3.411323 3.916053 3.456171 2.181914 8 C 3.737794 4.225859 3.737794 2.472584 1.451799 9 O 4.833092 5.370241 4.833092 3.510547 2.596181 10 H 3.916053 3.411323 2.149575 1.085274 2.181914 11 H 3.443695 2.175727 1.084913 2.144357 3.401946 12 N 2.449085 1.421100 2.449085 3.717457 4.195160 13 H 3.383361 2.133483 2.655613 4.036979 4.795568 14 H 2.655613 2.133483 3.383361 4.551218 4.795568 15 H 1.084913 2.175727 3.443695 3.915687 3.401946 6 7 8 9 10 6 C 0.000000 7 H 1.085274 0.000000 8 C 2.472584 2.701315 0.000000 9 O 3.510547 3.502487 1.144382 0.000000 10 H 3.456171 4.353828 2.701315 3.502487 0.000000 11 H 3.915687 5.000940 4.613865 5.649446 2.472167 12 N 3.717457 4.595815 5.646959 6.791342 4.595815 13 H 4.551218 5.500421 6.227849 7.362237 4.741264 14 H 4.036979 4.741264 6.227849 7.362237 5.500421 15 H 2.144357 2.472167 4.613865 5.649446 5.000940 11 12 13 14 15 11 H 0.000000 12 N 2.681754 0.000000 13 H 2.451080 1.031547 0.000000 14 H 3.709318 1.031547 1.785795 0.000000 15 H 4.340499 2.681754 3.709318 2.451080 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.230504 -1.050774 2 6 0 0.000000 -0.000000 -1.747191 3 6 0 -0.000000 -1.230504 -1.050774 4 6 0 0.000000 -1.236533 0.337487 5 6 0 0.000000 0.000000 1.026869 6 6 0 0.000000 1.236533 0.337487 7 1 0 -0.000000 2.176914 0.879247 8 6 0 0.000000 0.000000 2.478669 9 8 0 0.000000 0.000000 3.623051 10 1 0 -0.000000 -2.176914 0.879247 11 1 0 0.000000 -2.170250 -1.592911 12 7 0 0.000000 -0.000000 -3.168291 13 1 0 0.000000 -0.892898 -3.684840 14 1 0 0.000000 0.892898 -3.684840 15 1 0 0.000000 2.170250 -1.592911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3942534 0.9425626 0.8023622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 382.1612979514 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.76D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) 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) = -400.182064201 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0054 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 0.018401879 -0.000000000 -0.010945683 2 6 -0.054616836 0.000000000 0.031533045 3 6 0.018680179 -0.000000000 -0.010463653 4 6 -0.013488216 0.000000000 0.014287150 5 6 0.046592054 -0.000000000 -0.026899935 6 6 -0.019117143 0.000000000 0.004537563 7 1 0.000098185 -0.000000000 0.002339120 8 6 -0.019289785 0.000000000 0.011136963 9 8 -0.028754082 0.000000000 0.016601177 10 1 -0.001976645 -0.000000000 -0.001254590 11 1 -0.000061528 0.000000000 -0.002077503 12 7 0.037535091 -0.000000000 -0.021670895 13 1 -0.002389266 0.000000000 -0.020567919 14 1 0.016617707 0.000000000 0.012353124 15 1 0.001768406 0.000000000 0.001092036 ------------------------------------------------------------------- Cartesian Forces: Max 0.054616836 RMS 0.016940991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059771379 RMS 0.012007678 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.23D-02 DEPred=-3.93D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01302 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.15900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.21078 Eigenvalues --- 0.22000 0.23010 0.25000 0.25000 0.25729 Eigenvalues --- 0.29700 0.34812 0.34813 0.34813 0.34843 Eigenvalues --- 0.37230 0.37537 0.38433 0.38596 0.41273 Eigenvalues --- 0.41790 0.41790 0.46614 1.22838 RFO step: Lambda=-5.76586445D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.73955. Iteration 1 RMS(Cart)= 0.05416679 RMS(Int)= 0.00012991 Iteration 2 RMS(Cart)= 0.00014150 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001562 ClnCor: largest displacement from symmetrization is 6.73D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67190 0.00086 -0.01480 0.03035 0.01558 2.68748 R2 2.62346 -0.02074 -0.05063 0.00723 -0.04340 2.58006 R3 2.05019 -0.00208 -0.00711 0.00352 -0.00359 2.04660 R4 2.67190 0.00086 -0.01480 0.03035 0.01558 2.68748 R5 2.68549 -0.05977 -0.13822 -0.05584 -0.19406 2.49143 R6 2.62346 -0.02074 -0.05063 0.00723 -0.04340 2.58006 R7 2.05019 -0.00208 -0.00711 0.00352 -0.00359 2.04660 R8 2.67532 0.00129 -0.01227 0.02780 0.01550 2.69082 R9 2.05087 -0.00234 -0.00660 0.00126 -0.00534 2.04553 R10 2.67532 0.00129 -0.01227 0.02780 0.01550 2.69082 R11 2.74350 -0.05548 -0.12327 -0.07592 -0.19919 2.54432 R12 2.05087 -0.00234 -0.00660 0.00126 -0.00534 2.04553 R13 2.16257 -0.03320 -0.03580 0.00527 -0.03054 2.13203 R14 1.94934 -0.02057 -0.05374 0.00698 -0.04676 1.90258 R15 1.94934 -0.02057 -0.05374 0.00698 -0.04676 1.90258 A1 2.09015 0.00137 -0.00314 0.01682 0.01371 2.10386 A2 2.10332 -0.00075 0.00660 -0.02249 -0.01590 2.08742 A3 2.08971 -0.00062 -0.00346 0.00567 0.00220 2.09191 A4 2.11156 -0.00109 0.01270 -0.03617 -0.02342 2.08814 A5 2.08581 0.00055 -0.00635 0.01809 0.01171 2.09752 A6 2.08581 0.00055 -0.00635 0.01809 0.01171 2.09752 A7 2.09015 0.00137 -0.00314 0.01682 0.01371 2.10386 A8 2.10332 -0.00075 0.00660 -0.02249 -0.01590 2.08742 A9 2.08971 -0.00062 -0.00346 0.00567 0.00220 2.09191 A10 2.07505 -0.00157 -0.01431 0.02043 0.00610 2.08114 A11 2.09780 0.00088 0.00252 0.00318 0.00571 2.10352 A12 2.11033 0.00069 0.01179 -0.02361 -0.01181 2.09852 A13 2.12441 0.00149 0.02220 -0.03833 -0.01618 2.10822 A14 2.07939 -0.00075 -0.01110 0.01916 0.00809 2.08748 A15 2.07939 -0.00075 -0.01110 0.01916 0.00809 2.08748 A16 2.07505 -0.00157 -0.01431 0.02043 0.00610 2.08114 A17 2.09780 0.00088 0.00252 0.00318 0.00571 2.10352 A18 2.11033 0.00069 0.01179 -0.02361 -0.01181 2.09852 A19 2.09526 0.00156 0.00064 0.01467 0.01531 2.11058 A20 2.09526 0.00156 0.00064 0.01467 0.01531 2.11058 A21 2.09266 -0.00313 -0.00128 -0.02934 -0.03063 2.06203 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059771 0.000450 NO RMS Force 0.012008 0.000300 NO Maximum Displacement 0.201010 0.001800 NO RMS Displacement 0.054224 0.001200 NO Predicted change in Energy=-1.762569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016183 -0.000000 -0.004421 2 6 0 0.011738 -0.000000 1.417723 3 6 0 1.245573 0.000000 2.124946 4 6 0 2.432269 0.000000 1.449799 5 6 0 2.422424 0.000000 0.025913 6 6 0 1.194225 -0.000000 -0.694556 7 1 0 1.197240 -0.000000 -1.777000 8 6 0 3.588435 0.000000 -0.647284 9 8 0 4.565504 0.000000 -1.211395 10 1 0 3.371200 0.000000 1.988409 11 1 0 1.241401 0.000000 3.207952 12 7 0 -1.130037 -0.000000 2.076927 13 1 0 -1.146328 -0.000000 3.083596 14 1 0 -2.009983 -0.000000 1.587702 15 1 0 -0.923814 -0.000000 -0.542311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422151 0.000000 3 C 2.458781 1.422151 0.000000 4 C 2.819969 2.420743 1.365309 0.000000 5 C 2.406432 2.783620 2.406432 1.423920 0.000000 6 C 1.365309 2.420743 2.819969 2.476088 1.423920 7 H 2.130008 3.407590 3.902245 3.455072 2.179809 8 C 3.629636 4.130014 3.629636 2.394677 1.346394 9 O 4.706709 5.258237 4.706709 3.410667 2.474616 10 H 3.902245 3.407590 2.130008 1.082448 2.179809 11 H 3.438095 2.171863 1.083014 2.123504 3.394140 12 N 2.376095 1.318408 2.376095 3.617086 4.102028 13 H 3.299588 2.028854 2.576859 3.933910 4.699512 14 H 2.576859 2.028854 3.299588 4.444392 4.699512 15 H 1.083014 2.171863 3.438095 3.902793 3.394140 6 7 8 9 10 6 C 0.000000 7 H 1.082448 0.000000 8 C 2.394677 2.644630 0.000000 9 O 3.410667 3.415422 1.128223 0.000000 10 H 3.455072 4.347919 2.644630 3.415422 0.000000 11 H 3.902793 4.985147 4.513470 5.529945 2.454247 12 N 3.617086 4.502107 5.448422 6.576645 4.502107 13 H 4.444392 5.396082 6.028055 7.146466 4.648386 14 H 3.933910 4.648386 6.028055 7.146466 5.396082 15 H 2.123504 2.454247 4.513470 5.529945 4.985147 11 12 13 14 15 11 H 0.000000 12 N 2.627344 0.000000 13 H 2.390966 1.006801 0.000000 14 H 3.632728 1.006801 1.727310 0.000000 15 H 4.330431 2.627344 3.632728 2.390966 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.229390 -1.027560 2 6 0 -0.000000 0.000000 -1.742481 3 6 0 -0.000000 -1.229390 -1.027560 4 6 0 0.000000 -1.238044 0.337722 5 6 0 0.000000 0.000000 1.041139 6 6 0 0.000000 1.238044 0.337722 7 1 0 0.000000 2.173960 0.881555 8 6 0 0.000000 0.000000 2.387533 9 8 0 0.000000 0.000000 3.515755 10 1 0 -0.000000 -2.173960 0.881555 11 1 0 0.000000 -2.165215 -1.572676 12 7 0 -0.000000 0.000000 -3.060889 13 1 0 0.000000 -0.863655 -3.578332 14 1 0 0.000000 0.863655 -3.578332 15 1 0 0.000000 2.165215 -1.572676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4028696 0.9976039 0.8421133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 389.5045870911 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.61D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) 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) = -400.194614659 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0036 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 0.006142777 -0.000000000 -0.006037944 2 6 0.010072070 0.000000000 -0.005815112 3 6 0.008300402 -0.000000000 -0.002300829 4 6 -0.005907947 0.000000000 0.006922573 5 6 -0.006206204 -0.000000000 0.003583154 6 6 -0.008949098 0.000000000 0.001655145 7 1 -0.000020385 -0.000000000 0.000213766 8 6 -0.001235987 0.000000000 0.000713597 9 8 0.013561496 0.000000000 -0.007829733 10 1 -0.000195320 -0.000000000 -0.000089229 11 1 0.000040863 0.000000000 -0.000056782 12 7 -0.010471679 -0.000000000 0.006045827 13 1 -0.002361994 0.000000000 0.001914036 14 1 -0.002838601 0.000000000 0.001088529 15 1 0.000069607 0.000000000 -0.000006998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013561496 RMS 0.004503583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018096783 RMS 0.003749643 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-02 DEPred=-1.76D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0692D-01 Trust test= 7.12D-01 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01289 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.15841 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.22000 Eigenvalues --- 0.22947 0.23869 0.25000 0.25000 0.29073 Eigenvalues --- 0.34796 0.34813 0.34813 0.34819 0.35268 Eigenvalues --- 0.37230 0.37481 0.38402 0.38614 0.41413 Eigenvalues --- 0.41790 0.41790 0.50579 1.26175 RFO step: Lambda=-7.53828155D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.14006. Iteration 1 RMS(Cart)= 0.01189782 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 7.07D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68748 0.00355 -0.00218 0.00759 0.00540 2.69288 R2 2.58006 -0.00517 0.00608 -0.02104 -0.01497 2.56509 R3 2.04660 -0.00006 0.00050 -0.00140 -0.00089 2.04571 R4 2.68748 0.00355 -0.00218 0.00759 0.00540 2.69288 R5 2.49143 0.01810 0.02718 0.00790 0.03508 2.52651 R6 2.58006 -0.00517 0.00608 -0.02104 -0.01497 2.56509 R7 2.04660 -0.00006 0.00050 -0.00140 -0.00089 2.04571 R8 2.69082 0.00415 -0.00217 0.00922 0.00705 2.69787 R9 2.04553 -0.00021 0.00075 -0.00195 -0.00120 2.04433 R10 2.69082 0.00415 -0.00217 0.00922 0.00705 2.69787 R11 2.54432 0.01423 0.02790 -0.00041 0.02749 2.57180 R12 2.04553 -0.00021 0.00075 -0.00195 -0.00120 2.04433 R13 2.13203 0.01566 0.00428 0.00541 0.00968 2.14171 R14 1.90258 0.00195 0.00655 -0.00726 -0.00071 1.90187 R15 1.90258 0.00195 0.00655 -0.00726 -0.00071 1.90187 A1 2.10386 0.00112 -0.00192 0.00555 0.00363 2.10749 A2 2.08742 -0.00052 0.00223 -0.00328 -0.00105 2.08637 A3 2.09191 -0.00060 -0.00031 -0.00227 -0.00258 2.08933 A4 2.08814 -0.00191 0.00328 -0.00877 -0.00549 2.08265 A5 2.09752 0.00095 -0.00164 0.00439 0.00275 2.10027 A6 2.09752 0.00095 -0.00164 0.00439 0.00275 2.10027 A7 2.10386 0.00112 -0.00192 0.00555 0.00363 2.10749 A8 2.08742 -0.00052 0.00223 -0.00328 -0.00105 2.08637 A9 2.09191 -0.00060 -0.00031 -0.00227 -0.00258 2.08933 A10 2.08114 0.00091 -0.00085 0.00224 0.00138 2.08253 A11 2.10352 -0.00048 -0.00080 -0.00048 -0.00128 2.10224 A12 2.09852 -0.00044 0.00165 -0.00175 -0.00010 2.09842 A13 2.10822 -0.00216 0.00227 -0.00680 -0.00453 2.10370 A14 2.08748 0.00108 -0.00113 0.00340 0.00226 2.08974 A15 2.08748 0.00108 -0.00113 0.00340 0.00226 2.08974 A16 2.08114 0.00091 -0.00085 0.00224 0.00138 2.08253 A17 2.10352 -0.00048 -0.00080 -0.00048 -0.00128 2.10224 A18 2.09852 -0.00044 0.00165 -0.00175 -0.00010 2.09842 A19 2.11058 0.00148 -0.00214 0.01071 0.00856 2.11914 A20 2.11058 0.00148 -0.00214 0.01071 0.00856 2.11914 A21 2.06203 -0.00296 0.00429 -0.02141 -0.01712 2.04491 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018097 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.043873 0.001800 NO RMS Displacement 0.011896 0.001200 NO Predicted change in Energy=-8.429248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021573 -0.000000 -0.008109 2 6 0 0.013205 -0.000000 1.416876 3 6 0 1.251462 0.000000 2.122122 4 6 0 2.431865 0.000000 1.451930 5 6 0 2.425225 0.000000 0.024296 6 6 0 1.192177 -0.000000 -0.695271 7 1 0 1.192851 -0.000000 -1.777082 8 6 0 3.603833 0.000000 -0.656174 9 8 0 4.585340 0.000000 -1.222847 10 1 0 3.369077 0.000000 1.992252 11 1 0 1.249131 0.000000 3.204661 12 7 0 -1.144646 -0.000000 2.085362 13 1 0 -1.169545 -0.000000 3.091480 14 1 0 -2.028419 -0.000000 1.603866 15 1 0 -0.917099 -0.000000 -0.547359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.459779 1.425010 0.000000 4 C 2.818017 2.418914 1.357390 0.000000 5 C 2.403870 2.785161 2.403870 1.427649 0.000000 6 C 1.357390 2.418914 2.818017 2.479374 1.427649 7 H 2.121593 3.404840 3.899644 3.458565 2.182592 8 C 3.640409 4.146101 3.640409 2.411973 1.360940 9 O 4.722664 5.279447 4.722664 3.433932 2.494286 10 H 3.899644 3.404840 2.121593 1.081811 2.182592 11 H 3.439300 2.173404 1.082542 2.114456 3.390858 12 N 2.396390 1.336971 2.396390 3.632171 4.122132 13 H 3.320574 2.050169 2.607860 3.957054 4.725462 14 H 2.607860 2.050169 3.320574 4.462871 4.725462 15 H 1.082542 2.173404 3.439300 3.900348 3.390858 6 7 8 9 10 6 C 0.000000 7 H 1.081811 0.000000 8 C 2.411973 2.658810 0.000000 9 O 3.433932 3.437464 1.133346 0.000000 10 H 3.458565 4.352452 2.658810 3.437464 0.000000 11 H 3.900348 4.982060 4.522242 5.543746 2.442152 12 N 3.632171 4.514683 5.483072 6.616418 4.514683 13 H 4.462871 5.411451 6.068777 7.192504 4.669838 14 H 3.957054 4.669838 6.068777 7.192504 5.411451 15 H 2.114456 2.442152 4.522242 5.543746 4.982060 11 12 13 14 15 11 H 0.000000 12 N 2.642536 0.000000 13 H 2.421323 1.006426 0.000000 14 H 3.647585 1.006426 1.717748 0.000000 15 H 4.332460 2.642536 3.647585 2.421323 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.229889 -1.024597 2 6 0 0.000000 0.000000 -1.744337 3 6 0 -0.000000 -1.229889 -1.024597 4 6 0 0.000000 -1.239687 0.332757 5 6 0 -0.000000 0.000000 1.040824 6 6 0 0.000000 1.239687 0.332757 7 1 0 0.000000 2.176226 0.874245 8 6 0 -0.000000 0.000000 2.401764 9 8 0 -0.000000 0.000000 3.535110 10 1 0 -0.000000 -2.176226 0.874245 11 1 0 0.000000 -2.166230 -1.567886 12 7 0 0.000000 0.000000 -3.081308 13 1 0 0.000000 -0.858874 -3.605930 14 1 0 0.000000 0.858874 -3.605930 15 1 0 0.000000 2.166230 -1.567886 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3948360 0.9879778 0.8350515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 388.2466469661 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.57D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) 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) = -400.195312301 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0039 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 -0.002083754 -0.000000000 0.000914717 2 6 -0.002463328 0.000000000 0.001422203 3 6 -0.001834045 -0.000000000 0.001347225 4 6 0.000973200 0.000000000 -0.000627463 5 6 0.002283639 -0.000000000 -0.001318460 6 6 0.001029999 0.000000000 -0.000529084 7 1 0.000251673 -0.000000000 -0.000267174 8 6 -0.002237648 0.000000000 0.001291907 9 8 0.002127204 0.000000000 -0.001228142 10 1 0.000357216 -0.000000000 -0.000084368 11 1 -0.000267393 0.000000000 0.000331276 12 7 0.004379005 -0.000000000 -0.002528219 13 1 -0.000125260 0.000000000 0.002202346 14 1 -0.001969917 0.000000000 -0.000992695 15 1 -0.000420590 0.000000000 0.000065931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379005 RMS 0.001305749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760517 RMS 0.000805763 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.98D-04 DEPred=-8.43D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.4270D+00 1.7118D-01 Trust test= 8.28D-01 RLast= 5.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01287 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.15020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16144 0.22000 Eigenvalues --- 0.22932 0.23253 0.25000 0.25000 0.29045 Eigenvalues --- 0.34800 0.34813 0.34813 0.34855 0.36283 Eigenvalues --- 0.37230 0.38157 0.38399 0.38489 0.41790 Eigenvalues --- 0.41790 0.49399 0.54929 1.20345 RFO step: Lambda=-7.13094587D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08321. Iteration 1 RMS(Cart)= 0.00221107 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 6.54D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69288 0.00014 -0.00045 0.00045 0.00000 2.69288 R2 2.56509 0.00276 0.00125 0.00362 0.00486 2.56996 R3 2.04571 0.00033 0.00007 0.00065 0.00073 2.04643 R4 2.69288 0.00014 -0.00045 0.00045 0.00000 2.69288 R5 2.52651 -0.00264 -0.00292 -0.00304 -0.00596 2.52055 R6 2.56509 0.00276 0.00125 0.00362 0.00486 2.56996 R7 2.04571 0.00033 0.00007 0.00065 0.00073 2.04643 R8 2.69787 0.00093 -0.00059 0.00249 0.00190 2.69977 R9 2.04433 0.00027 0.00010 0.00048 0.00058 2.04491 R10 2.69787 0.00093 -0.00059 0.00249 0.00190 2.69977 R11 2.57180 -0.00013 -0.00229 0.00377 0.00148 2.57329 R12 2.04433 0.00027 0.00010 0.00048 0.00058 2.04491 R13 2.14171 0.00246 -0.00081 0.00279 0.00198 2.14369 R14 1.90187 0.00220 0.00006 0.00484 0.00490 1.90677 R15 1.90187 0.00220 0.00006 0.00484 0.00490 1.90677 A1 2.10749 -0.00004 -0.00030 -0.00016 -0.00046 2.10702 A2 2.08637 -0.00025 0.00009 -0.00106 -0.00098 2.08539 A3 2.08933 0.00030 0.00021 0.00123 0.00144 2.09077 A4 2.08265 0.00007 0.00046 -0.00002 0.00044 2.08309 A5 2.10027 -0.00003 -0.00023 0.00001 -0.00022 2.10005 A6 2.10027 -0.00003 -0.00023 0.00001 -0.00022 2.10005 A7 2.10749 -0.00004 -0.00030 -0.00016 -0.00046 2.10702 A8 2.08637 -0.00025 0.00009 -0.00106 -0.00098 2.08539 A9 2.08933 0.00030 0.00021 0.00123 0.00144 2.09077 A10 2.08253 0.00050 -0.00012 0.00181 0.00170 2.08422 A11 2.10224 0.00001 0.00011 0.00019 0.00029 2.10253 A12 2.09842 -0.00051 0.00001 -0.00200 -0.00199 2.09643 A13 2.10370 -0.00097 0.00038 -0.00328 -0.00291 2.10079 A14 2.08974 0.00049 -0.00019 0.00164 0.00145 2.09120 A15 2.08974 0.00049 -0.00019 0.00164 0.00145 2.09120 A16 2.08253 0.00050 -0.00012 0.00181 0.00170 2.08422 A17 2.10224 0.00001 0.00011 0.00019 0.00029 2.10253 A18 2.09842 -0.00051 0.00001 -0.00200 -0.00199 2.09643 A19 2.11914 0.00004 -0.00071 0.00103 0.00032 2.11946 A20 2.11914 0.00004 -0.00071 0.00103 0.00032 2.11946 A21 2.04491 -0.00009 0.00142 -0.00206 -0.00064 2.04427 A22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.007322 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-4.117869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019558 -0.000000 -0.007130 2 6 0 0.011502 -0.000000 1.417860 3 6 0 1.249607 0.000000 2.123377 4 6 0 2.432081 0.000000 1.451625 5 6 0 2.427512 0.000000 0.022975 6 6 0 1.192550 -0.000000 -0.695306 7 1 0 1.193806 -0.000000 -1.777424 8 6 0 3.606800 0.000000 -0.657887 9 8 0 4.589215 0.000000 -1.225084 10 1 0 3.369851 0.000000 1.991596 11 1 0 1.245980 0.000000 3.206297 12 7 0 -1.143616 -0.000000 2.084767 13 1 0 -1.168902 0.000000 3.093471 14 1 0 -2.029822 -0.000000 1.602313 15 1 0 -0.920092 -0.000000 -0.545449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.460097 1.425012 0.000000 4 C 2.819260 2.420815 1.359962 0.000000 5 C 2.408142 2.789768 2.408142 1.428657 0.000000 6 C 1.359962 2.420815 2.819260 2.479062 1.428657 7 H 2.124335 3.407005 3.901200 3.458335 2.182537 8 C 3.645791 4.151493 3.645791 2.414541 1.361725 9 O 4.729183 5.285888 4.729183 3.437732 2.496119 10 H 3.901200 3.407005 2.124335 1.082119 2.182537 11 H 3.439509 2.173119 1.082926 2.117950 3.395520 12 N 2.393534 1.333815 2.393534 3.631319 4.123584 13 H 3.320567 2.049640 2.605814 3.957617 4.728862 14 H 2.605814 2.049640 3.320567 4.464447 4.728862 15 H 1.082926 2.173119 3.439509 3.901969 3.395520 6 7 8 9 10 6 C 0.000000 7 H 1.082119 0.000000 8 C 2.414541 2.660057 0.000000 9 O 3.437732 3.440041 1.134394 0.000000 10 H 3.458335 4.352090 2.660057 3.440041 0.000000 11 H 3.901969 4.983995 4.528288 5.551068 2.446697 12 N 3.631319 4.514429 5.485308 6.619703 4.514429 13 H 4.464447 5.413687 6.072892 7.197627 4.670589 14 H 3.957617 4.670589 6.072892 7.197627 5.413687 15 H 2.117950 2.446697 4.528288 5.551068 4.983995 11 12 13 14 15 11 H 0.000000 12 N 2.639697 0.000000 13 H 2.417516 1.009021 0.000000 14 H 3.647416 1.009021 1.721841 0.000000 15 H 4.332143 2.639697 3.647416 2.417516 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.230049 -1.027467 2 6 0 0.000000 0.000000 -1.746939 3 6 0 -0.000000 -1.230049 -1.027467 4 6 0 0.000000 -1.239531 0.332462 5 6 0 -0.000000 0.000000 1.042830 6 6 0 0.000000 1.239531 0.332462 7 1 0 -0.000000 2.176045 0.874609 8 6 0 -0.000000 0.000000 2.404555 9 8 0 -0.000000 0.000000 3.538949 10 1 0 -0.000000 -2.176045 0.874609 11 1 0 0.000000 -2.166072 -1.572068 12 7 0 0.000000 0.000000 -3.080754 13 1 0 0.000000 -0.860920 -3.607004 14 1 0 0.000000 0.860920 -3.607004 15 1 0 0.000000 2.166072 -1.572068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3945913 0.9862708 0.8338259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 388.0225501799 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.59D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) 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) = -400.195351597 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000296207 -0.000000000 -0.000415023 2 6 -0.000110153 0.000000000 0.000063597 3 6 0.000507524 -0.000000000 -0.000049011 4 6 -0.000396066 0.000000000 0.000224415 5 6 0.001437268 -0.000000000 -0.000829807 6 6 -0.000392382 0.000000000 0.000230796 7 1 0.000047089 -0.000000000 -0.000058978 8 6 -0.001091818 0.000000000 0.000630362 9 8 0.000052796 0.000000000 -0.000030482 10 1 0.000074621 -0.000000000 -0.000011292 11 1 -0.000016834 0.000000000 0.000034591 12 7 -0.000181585 -0.000000000 0.000104838 13 1 -0.000164292 0.000000000 -0.000067140 14 1 -0.000024001 0.000000000 0.000175851 15 1 -0.000038373 0.000000000 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437268 RMS 0.000347031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199760 RMS 0.000180824 Search for a local minimum. Step number 5 out of a maximum of 76 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 1 2 3 4 5 DE= -3.93D-05 DEPred=-4.12D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.4270D+00 4.0241D-02 Trust test= 9.54D-01 RLast= 1.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01287 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.13957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.21972 Eigenvalues --- 0.22000 0.22940 0.25000 0.25000 0.31275 Eigenvalues --- 0.34787 0.34813 0.34813 0.34819 0.35470 Eigenvalues --- 0.37230 0.38318 0.38397 0.40156 0.41790 Eigenvalues --- 0.41790 0.49990 0.55261 1.19385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.48436103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02642 -0.02642 Iteration 1 RMS(Cart)= 0.00075163 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.74D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69288 0.00031 0.00000 0.00091 0.00091 2.69379 R2 2.56996 -0.00016 0.00013 -0.00049 -0.00036 2.56960 R3 2.04643 0.00003 0.00002 0.00012 0.00014 2.04658 R4 2.69288 0.00031 0.00000 0.00091 0.00091 2.69379 R5 2.52055 0.00043 -0.00016 0.00103 0.00087 2.52141 R6 2.56996 -0.00016 0.00013 -0.00049 -0.00036 2.56960 R7 2.04643 0.00003 0.00002 0.00012 0.00014 2.04658 R8 2.69977 0.00016 0.00005 0.00073 0.00078 2.70055 R9 2.04491 0.00006 0.00002 0.00016 0.00018 2.04509 R10 2.69977 0.00016 0.00005 0.00073 0.00078 2.70055 R11 2.57329 -0.00120 0.00004 -0.00388 -0.00384 2.56944 R12 2.04491 0.00006 0.00002 0.00016 0.00018 2.04509 R13 2.14369 0.00006 0.00005 0.00027 0.00032 2.14401 R14 1.90677 -0.00006 0.00013 0.00006 0.00019 1.90696 R15 1.90677 -0.00006 0.00013 0.00006 0.00019 1.90696 A1 2.10702 0.00005 -0.00001 0.00032 0.00031 2.10733 A2 2.08539 -0.00004 -0.00003 -0.00040 -0.00043 2.08497 A3 2.09077 -0.00001 0.00004 0.00008 0.00012 2.09089 A4 2.08309 -0.00019 0.00001 -0.00088 -0.00087 2.08222 A5 2.10005 0.00009 -0.00001 0.00044 0.00043 2.10048 A6 2.10005 0.00009 -0.00001 0.00044 0.00043 2.10048 A7 2.10702 0.00005 -0.00001 0.00032 0.00031 2.10733 A8 2.08539 -0.00004 -0.00003 -0.00040 -0.00043 2.08497 A9 2.09077 -0.00001 0.00004 0.00008 0.00012 2.09089 A10 2.08422 0.00012 0.00004 0.00069 0.00073 2.08496 A11 2.10253 -0.00001 0.00001 0.00008 0.00009 2.10262 A12 2.09643 -0.00011 -0.00005 -0.00077 -0.00082 2.09561 A13 2.10079 -0.00016 -0.00008 -0.00113 -0.00121 2.09958 A14 2.09120 0.00008 0.00004 0.00057 0.00061 2.09180 A15 2.09120 0.00008 0.00004 0.00057 0.00061 2.09180 A16 2.08422 0.00012 0.00004 0.00069 0.00073 2.08496 A17 2.10253 -0.00001 0.00001 0.00008 0.00009 2.10262 A18 2.09643 -0.00011 -0.00005 -0.00077 -0.00082 2.09561 A19 2.11946 0.00011 0.00001 0.00093 0.00094 2.12039 A20 2.11946 0.00011 0.00001 0.00093 0.00094 2.12039 A21 2.04427 -0.00021 -0.00002 -0.00186 -0.00187 2.04240 A22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.002929 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-3.742281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019974 -0.000000 -0.007491 2 6 0 0.011298 -0.000000 1.417977 3 6 0 1.250128 0.000000 2.123197 4 6 0 2.432352 0.000000 1.451388 5 6 0 2.428647 0.000000 0.022320 6 6 0 1.192891 -0.000000 -0.695422 7 1 0 1.194379 -0.000000 -1.777635 8 6 0 3.606173 0.000000 -0.657525 9 8 0 4.588734 0.000000 -1.224807 10 1 0 3.370319 0.000000 1.991205 11 1 0 1.246508 0.000000 3.206192 12 7 0 -1.144219 -0.000000 2.085115 13 1 0 -1.170452 -0.000000 3.093895 14 1 0 -2.030965 -0.000000 1.603443 15 1 0 -0.919737 -0.000000 -0.545854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.460307 1.425495 0.000000 4 C 2.819200 2.421285 1.359773 0.000000 5 C 2.408857 2.791314 2.408857 1.429072 0.000000 6 C 1.359773 2.421285 2.819200 2.478922 1.429072 7 H 2.124296 3.407582 3.901230 3.458202 2.182488 8 C 3.644635 4.151005 3.644635 2.413580 1.359690 9 O 4.728152 5.285568 4.728152 3.436859 2.494254 10 H 3.901230 3.407582 2.124296 1.082214 2.182488 11 H 3.439788 2.173352 1.083001 2.117915 3.396247 12 N 2.394649 1.334275 2.394649 3.632281 4.125589 13 H 3.322004 2.050666 2.607961 3.959548 4.731605 14 H 2.607961 2.050666 3.322004 4.465906 4.731605 15 H 1.083001 2.173352 3.439788 3.901983 3.396247 6 7 8 9 10 6 C 0.000000 7 H 1.082214 0.000000 8 C 2.413580 2.659210 0.000000 9 O 3.436859 3.439079 1.134564 0.000000 10 H 3.458202 4.351881 2.659210 3.439079 0.000000 11 H 3.901983 4.984100 4.527288 5.550156 2.446788 12 N 3.632281 4.515515 5.485280 6.619844 4.515515 13 H 4.465906 5.415185 6.073656 7.198570 4.672743 14 H 3.959548 4.672743 6.073656 7.198570 5.415185 15 H 2.117915 2.446788 4.527288 5.550156 4.984100 11 12 13 14 15 11 H 0.000000 12 N 2.640528 0.000000 13 H 2.419567 1.009121 0.000000 14 H 3.648374 1.009121 1.721026 0.000000 15 H 4.332490 2.640528 3.648374 2.419567 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230153 -1.026968 2 6 0 0.000000 0.000000 -1.747216 3 6 0 -0.000000 -1.230153 -1.026968 4 6 0 -0.000000 -1.239461 0.332773 5 6 0 -0.000000 0.000000 1.044098 6 6 0 0.000000 1.239461 0.332773 7 1 0 0.000000 2.175941 0.875168 8 6 0 -0.000000 0.000000 2.403788 9 8 0 -0.000000 0.000000 3.538352 10 1 0 -0.000000 -2.175941 0.875168 11 1 0 -0.000000 -2.166245 -1.571600 12 7 0 0.000000 0.000000 -3.081491 13 1 0 0.000000 -0.860513 -3.608600 14 1 0 0.000000 0.860513 -3.608600 15 1 0 0.000000 2.166245 -1.571600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3945218 0.9862753 0.8338274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 388.0105045823 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.59D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) 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) = -400.195354325 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000020458 -0.000000000 -0.000030456 2 6 -0.000133200 0.000000000 0.000076903 3 6 0.000036605 -0.000000000 -0.000002489 4 6 -0.000140901 0.000000000 0.000065278 5 6 -0.000304214 -0.000000000 0.000175638 6 6 -0.000126982 0.000000000 0.000089385 7 1 -0.000002391 -0.000000000 -0.000003505 8 6 0.000451108 0.000000000 -0.000260447 9 8 -0.000082624 0.000000000 0.000047703 10 1 0.000001840 -0.000000000 0.000003823 11 1 0.000012641 0.000000000 -0.000013133 12 7 0.000092240 -0.000000000 -0.000053255 13 1 0.000031271 0.000000000 -0.000127964 14 1 0.000126455 0.000000000 0.000036901 15 1 0.000017694 0.000000000 -0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451108 RMS 0.000108028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425489 RMS 0.000073096 Search for a local minimum. Step number 6 out of a maximum of 76 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 1 2 3 4 5 6 DE= -2.73D-06 DEPred=-3.74D-06 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 1.4270D+00 1.6585D-02 Trust test= 7.29D-01 RLast= 5.53D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01286 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04734 0.04734 0.13454 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.20816 Eigenvalues --- 0.22000 0.22915 0.25000 0.25000 0.34497 Eigenvalues --- 0.34800 0.34813 0.34813 0.35054 0.37230 Eigenvalues --- 0.37832 0.38396 0.38749 0.41790 0.41790 Eigenvalues --- 0.47035 0.49819 0.54905 1.19955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.62040740D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86078 0.14823 -0.00901 Iteration 1 RMS(Cart)= 0.00023012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.27D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69379 -0.00004 -0.00013 0.00010 -0.00003 2.69376 R2 2.56960 -0.00012 0.00009 -0.00035 -0.00025 2.56934 R3 2.04658 -0.00001 -0.00001 -0.00001 -0.00003 2.04655 R4 2.69379 -0.00004 -0.00013 0.00010 -0.00003 2.69376 R5 2.52141 -0.00029 -0.00017 -0.00045 -0.00062 2.52079 R6 2.56960 -0.00012 0.00009 -0.00035 -0.00025 2.56934 R7 2.04658 -0.00001 -0.00001 -0.00001 -0.00003 2.04655 R8 2.70055 0.00003 -0.00009 0.00016 0.00006 2.70062 R9 2.04509 0.00000 -0.00002 0.00003 0.00001 2.04510 R10 2.70055 0.00003 -0.00009 0.00016 0.00006 2.70062 R11 2.56944 0.00043 0.00055 0.00037 0.00092 2.57037 R12 2.04509 0.00000 -0.00002 0.00003 0.00001 2.04510 R13 2.14401 -0.00010 -0.00003 -0.00005 -0.00007 2.14394 R14 1.90696 -0.00013 0.00002 -0.00033 -0.00031 1.90665 R15 1.90696 -0.00013 0.00002 -0.00033 -0.00031 1.90665 A1 2.10733 -0.00003 -0.00005 -0.00003 -0.00008 2.10725 A2 2.08497 0.00003 0.00005 0.00005 0.00010 2.08506 A3 2.09089 0.00000 -0.00000 -0.00001 -0.00002 2.09087 A4 2.08222 0.00006 0.00012 -0.00002 0.00011 2.08233 A5 2.10048 -0.00003 -0.00006 0.00001 -0.00005 2.10043 A6 2.10048 -0.00003 -0.00006 0.00001 -0.00005 2.10043 A7 2.10733 -0.00003 -0.00005 -0.00003 -0.00008 2.10725 A8 2.08497 0.00003 0.00005 0.00005 0.00010 2.08506 A9 2.09089 0.00000 -0.00000 -0.00001 -0.00002 2.09087 A10 2.08496 0.00002 -0.00009 0.00017 0.00008 2.08504 A11 2.10262 -0.00001 -0.00001 -0.00003 -0.00004 2.10258 A12 2.09561 -0.00001 0.00010 -0.00014 -0.00004 2.09557 A13 2.09958 -0.00003 0.00014 -0.00026 -0.00011 2.09947 A14 2.09180 0.00002 -0.00007 0.00013 0.00006 2.09186 A15 2.09180 0.00002 -0.00007 0.00013 0.00006 2.09186 A16 2.08496 0.00002 -0.00009 0.00017 0.00008 2.08504 A17 2.10262 -0.00001 -0.00001 -0.00003 -0.00004 2.10258 A18 2.09561 -0.00001 0.00010 -0.00014 -0.00004 2.09557 A19 2.12039 -0.00002 -0.00013 0.00007 -0.00006 2.12034 A20 2.12039 -0.00002 -0.00013 0.00007 -0.00006 2.12034 A21 2.04240 0.00004 0.00026 -0.00014 0.00012 2.04251 A22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.810162D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4255 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3598 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4255 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3343 -DE/DX = -0.0003 ! ! R6 R(3,4) 1.3598 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4291 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4291 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3597 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1346 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0091 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.0091 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.7409 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.4597 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.7993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3025 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 120.3487 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7409 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.4597 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.7993 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4593 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.471 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0698 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2971 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8514 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.8514 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4593 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.471 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0698 -DE/DX = 0.0 ! ! A19 A(2,12,13) 121.4896 -DE/DX = 0.0 ! ! A20 A(2,12,14) 121.4896 -DE/DX = 0.0 ! ! A21 A(13,12,14) 117.0207 -DE/DX = 0.0 ! ! A22 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A23 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019974 -0.000000 -0.007491 2 6 0 0.011298 -0.000000 1.417977 3 6 0 1.250128 0.000000 2.123197 4 6 0 2.432352 0.000000 1.451388 5 6 0 2.428647 0.000000 0.022320 6 6 0 1.192891 -0.000000 -0.695422 7 1 0 1.194379 -0.000000 -1.777635 8 6 0 3.606173 0.000000 -0.657525 9 8 0 4.588734 0.000000 -1.224807 10 1 0 3.370319 0.000000 1.991205 11 1 0 1.246508 0.000000 3.206192 12 7 0 -1.144219 -0.000000 2.085115 13 1 0 -1.170452 -0.000000 3.093895 14 1 0 -2.030965 -0.000000 1.603443 15 1 0 -0.919737 -0.000000 -0.545854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.460307 1.425495 0.000000 4 C 2.819200 2.421285 1.359773 0.000000 5 C 2.408857 2.791314 2.408857 1.429072 0.000000 6 C 1.359773 2.421285 2.819200 2.478922 1.429072 7 H 2.124296 3.407582 3.901230 3.458202 2.182488 8 C 3.644635 4.151005 3.644635 2.413580 1.359690 9 O 4.728152 5.285568 4.728152 3.436859 2.494254 10 H 3.901230 3.407582 2.124296 1.082214 2.182488 11 H 3.439788 2.173352 1.083001 2.117915 3.396247 12 N 2.394649 1.334275 2.394649 3.632281 4.125589 13 H 3.322004 2.050666 2.607961 3.959548 4.731605 14 H 2.607961 2.050666 3.322004 4.465906 4.731605 15 H 1.083001 2.173352 3.439788 3.901983 3.396247 6 7 8 9 10 6 C 0.000000 7 H 1.082214 0.000000 8 C 2.413580 2.659210 0.000000 9 O 3.436859 3.439079 1.134564 0.000000 10 H 3.458202 4.351881 2.659210 3.439079 0.000000 11 H 3.901983 4.984100 4.527288 5.550156 2.446788 12 N 3.632281 4.515515 5.485280 6.619844 4.515515 13 H 4.465906 5.415185 6.073656 7.198570 4.672743 14 H 3.959548 4.672743 6.073656 7.198570 5.415185 15 H 2.117915 2.446788 4.527288 5.550156 4.984100 11 12 13 14 15 11 H 0.000000 12 N 2.640528 0.000000 13 H 2.419567 1.009121 0.000000 14 H 3.648374 1.009121 1.721026 0.000000 15 H 4.332490 2.640528 3.648374 2.419567 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230153 -1.026968 2 6 0 0.000000 0.000000 -1.747216 3 6 0 -0.000000 -1.230153 -1.026968 4 6 0 -0.000000 -1.239461 0.332773 5 6 0 -0.000000 -0.000000 1.044098 6 6 0 0.000000 1.239461 0.332773 7 1 0 0.000000 2.175941 0.875168 8 6 0 -0.000000 -0.000000 2.403788 9 8 0 -0.000000 -0.000000 3.538352 10 1 0 -0.000000 -2.175941 0.875168 11 1 0 -0.000000 -2.166245 -1.571600 12 7 0 0.000000 0.000000 -3.081491 13 1 0 0.000000 -0.860513 -3.608600 14 1 0 0.000000 0.860513 -3.608600 15 1 0 0.000000 2.166245 -1.571600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3945218 0.9862753 0.8338274 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.41499 -14.52607 -10.51539 -10.42911 -10.40211 Alpha occ. eigenvalues -- -10.38574 -10.38573 -10.36131 -10.36130 -1.35175 Alpha occ. eigenvalues -- -1.13334 -1.06114 -0.96987 -0.95396 -0.85266 Alpha occ. eigenvalues -- -0.81949 -0.76024 -0.72996 -0.72564 -0.71701 Alpha occ. eigenvalues -- -0.67282 -0.66800 -0.63007 -0.62850 -0.62009 Alpha occ. eigenvalues -- -0.59469 -0.58800 -0.54088 -0.52517 -0.45665 Alpha occ. eigenvalues -- -0.41500 Alpha virt. eigenvalues -- -0.25721 -0.23767 -0.19835 -0.14370 -0.13775 Alpha virt. eigenvalues -- -0.13235 -0.11313 -0.09885 -0.08851 -0.08367 Alpha virt. eigenvalues -- -0.07836 -0.06463 -0.05471 -0.05378 -0.04352 Alpha virt. eigenvalues -- -0.03427 -0.02690 -0.01559 -0.00773 -0.00553 Alpha virt. eigenvalues -- -0.00280 0.00305 0.00453 0.01920 0.02017 Alpha virt. eigenvalues -- 0.02865 0.04017 0.04332 0.05516 0.05579 Alpha virt. eigenvalues -- 0.06820 0.07431 0.07633 0.07725 0.07877 Alpha virt. eigenvalues -- 0.08879 0.10054 0.10604 0.11307 0.11964 Alpha virt. eigenvalues -- 0.12581 0.13557 0.13872 0.14741 0.15587 Alpha virt. eigenvalues -- 0.16162 0.16460 0.17959 0.18528 0.19930 Alpha virt. eigenvalues -- 0.21708 0.22218 0.23390 0.30191 0.30365 Alpha virt. eigenvalues -- 0.31897 0.33427 0.34109 0.34116 0.36470 Alpha virt. eigenvalues -- 0.36520 0.37925 0.38926 0.38955 0.40626 Alpha virt. eigenvalues -- 0.41509 0.42139 0.43217 0.45399 0.47079 Alpha virt. eigenvalues -- 0.48627 0.49204 0.49803 0.50111 0.51229 Alpha virt. eigenvalues -- 0.51275 0.51585 0.53613 0.54456 0.55713 Alpha virt. eigenvalues -- 0.56968 0.57697 0.59215 0.60650 0.61613 Alpha virt. eigenvalues -- 0.63278 0.63458 0.64678 0.64748 0.65036 Alpha virt. eigenvalues -- 0.65741 0.67686 0.68766 0.69452 0.69484 Alpha virt. eigenvalues -- 0.73060 0.76466 0.76491 0.79285 0.81612 Alpha virt. eigenvalues -- 0.86567 0.89470 0.89717 0.93981 0.95066 Alpha virt. eigenvalues -- 0.95897 0.96388 0.97824 1.03230 1.04319 Alpha virt. eigenvalues -- 1.04402 1.07779 1.08394 1.09319 1.10047 Alpha virt. eigenvalues -- 1.10316 1.13367 1.13401 1.16898 1.18852 Alpha virt. eigenvalues -- 1.21328 1.25544 1.28453 1.30127 1.31674 Alpha virt. eigenvalues -- 1.33069 1.35799 1.36204 1.44232 1.46521 Alpha virt. eigenvalues -- 1.47453 1.50927 1.51704 1.53921 1.59358 Alpha virt. eigenvalues -- 1.60656 1.60962 1.63829 1.66920 1.67508 Alpha virt. eigenvalues -- 1.74869 1.77821 1.77887 1.81948 1.88984 Alpha virt. eigenvalues -- 1.93486 2.01199 2.05183 2.07123 2.09117 Alpha virt. eigenvalues -- 2.13444 2.16237 2.25781 2.34182 2.34691 Alpha virt. eigenvalues -- 2.43829 2.45362 2.45409 2.46984 2.50121 Alpha virt. eigenvalues -- 2.56385 2.57716 2.57940 2.61268 2.63081 Alpha virt. eigenvalues -- 2.63677 2.66886 2.67837 2.70200 2.74309 Alpha virt. eigenvalues -- 2.76684 2.77405 2.86991 2.89464 2.90654 Alpha virt. eigenvalues -- 2.91418 2.92679 2.95471 2.98884 3.01154 Alpha virt. eigenvalues -- 3.02566 3.05430 3.08949 3.10107 3.10278 Alpha virt. eigenvalues -- 3.15453 3.16131 3.16859 3.20763 3.23538 Alpha virt. eigenvalues -- 3.27715 3.30252 3.30782 3.32098 3.32967 Alpha virt. eigenvalues -- 3.37714 3.39528 3.39892 3.40600 3.42274 Alpha virt. eigenvalues -- 3.46756 3.49008 3.49986 3.51710 3.54196 Alpha virt. eigenvalues -- 3.56365 3.58045 3.62662 3.64549 3.70646 Alpha virt. eigenvalues -- 3.72744 3.72976 3.74441 3.79432 3.80165 Alpha virt. eigenvalues -- 3.84129 3.88631 3.98514 4.16572 4.37214 Alpha virt. eigenvalues -- 4.46387 4.54706 4.64632 4.65547 4.75621 Alpha virt. eigenvalues -- 4.76038 4.83867 4.85887 4.93161 5.03647 Alpha virt. eigenvalues -- 5.07580 5.28167 5.39762 5.93367 6.49740 Alpha virt. eigenvalues -- 6.51573 6.89547 6.98365 7.03670 23.50355 Alpha virt. eigenvalues -- 23.78104 23.83355 23.87061 23.90298 24.00208 Alpha virt. eigenvalues -- 24.15727 35.53050 49.85141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.945280 0.172880 -0.078790 -0.386483 0.187922 -0.071594 2 C 0.172880 5.701216 0.172880 0.116584 -0.487593 0.116584 3 C -0.078790 0.172880 5.945280 -0.071594 0.187922 -0.386483 4 C -0.386483 0.116584 -0.071594 6.442547 0.004715 -0.148431 5 C 0.187922 -0.487593 0.187922 0.004715 6.117677 0.004715 6 C -0.071594 0.116584 -0.386483 -0.148431 0.004715 6.442547 7 H -0.021814 0.029312 -0.003154 0.008464 -0.073521 0.424774 8 C -0.128541 -0.122230 -0.128541 0.053849 -1.123844 0.053849 9 O -0.010482 0.003549 -0.010482 -0.023104 0.342915 -0.023104 10 H -0.003154 0.029312 -0.021814 0.424774 -0.073521 0.008464 11 H -0.021544 -0.152762 0.507813 -0.012456 0.034275 -0.010793 12 N -0.037995 0.144725 -0.037995 0.042354 0.023248 0.042354 13 H -0.023585 -0.064278 0.059415 0.002765 0.000446 0.000604 14 H 0.059415 -0.064278 -0.023585 0.000604 0.000446 0.002765 15 H 0.507813 -0.152762 -0.021544 -0.010793 0.034275 -0.012456 7 8 9 10 11 12 1 C -0.021814 -0.128541 -0.010482 -0.003154 -0.021544 -0.037995 2 C 0.029312 -0.122230 0.003549 0.029312 -0.152762 0.144725 3 C -0.003154 -0.128541 -0.010482 -0.021814 0.507813 -0.037995 4 C 0.008464 0.053849 -0.023104 0.424774 -0.012456 0.042354 5 C -0.073521 -1.123844 0.342915 -0.073521 0.034275 0.023248 6 C 0.424774 0.053849 -0.023104 0.008464 -0.010793 0.042354 7 H 0.505151 -0.012143 0.002429 -0.000264 0.000052 -0.000552 8 C -0.012143 7.407446 -0.135890 -0.012143 0.002781 0.010516 9 O 0.002429 -0.135890 7.953707 0.002429 -0.000016 -0.000055 10 H -0.000264 -0.012143 0.002429 0.505151 -0.005463 -0.000552 11 H 0.000052 0.002781 -0.000016 -0.005463 0.522911 0.001562 12 N -0.000552 0.010516 -0.000055 -0.000552 0.001562 6.513189 13 H 0.000023 -0.000183 0.000000 -0.000038 0.004292 0.376735 14 H -0.000038 -0.000183 0.000000 0.000023 0.000090 0.376735 15 H -0.005463 0.002781 -0.000016 0.000052 -0.000195 0.001562 13 14 15 1 C -0.023585 0.059415 0.507813 2 C -0.064278 -0.064278 -0.152762 3 C 0.059415 -0.023585 -0.021544 4 C 0.002765 0.000604 -0.010793 5 C 0.000446 0.000446 0.034275 6 C 0.000604 0.002765 -0.012456 7 H 0.000023 -0.000038 -0.005463 8 C -0.000183 -0.000183 0.002781 9 O 0.000000 0.000000 -0.000016 10 H -0.000038 0.000023 0.000052 11 H 0.004292 0.000090 -0.000195 12 N 0.376735 0.376735 0.001562 13 H 0.371303 -0.008743 0.000090 14 H -0.008743 0.371303 0.004292 15 H 0.000090 0.004292 0.522911 Mulliken charges: 1 1 C -0.089328 2 C 0.556862 3 C -0.089328 4 C -0.443795 5 C 0.819920 6 C -0.443795 7 H 0.146742 8 C 0.132476 9 O -0.101880 10 H 0.146742 11 H 0.129453 12 N -0.455832 13 H 0.281155 14 H 0.281155 15 H 0.129453 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040125 2 C 0.556862 3 C 0.040125 4 C -0.297053 5 C 0.819920 6 C -0.297053 8 C 0.132476 9 O -0.101880 12 N 0.106479 Electronic spatial extent (au): = 1255.4601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.9836 Tot= 2.9836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4950 YY= -36.1783 ZZ= -16.8953 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3055 YY= -0.9887 ZZ= 18.2942 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -69.5223 XYY= 0.0000 XXY= 0.0000 XXZ= 6.4209 XZZ= 0.0000 YZZ= -0.0000 YYZ= -6.6182 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.7268 YYYY= -249.8337 ZZZZ= -843.4800 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.0047 XXZZ= -217.1276 YYZZ= -193.5968 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.880105045823D+02 E-N=-1.696350545113D+03 KE= 3.986063670933D+02 Symmetry A1 KE= 2.991318594173D+02 Symmetry A2 KE= 2.299568295023D+00 Symmetry B1 KE= 1.189127893800D+01 Symmetry B2 KE= 8.528366044295D+01 B after Tr= 0.055578 0.000000 -0.032088 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 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 C,5,B7,6,A6,1,D5,0 O,8,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 N,2,B11,1,A10,6,D9,0 H,12,B12,2,A11,1,D10,0 H,12,B13,2,A12,1,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.42549462 B2=1.42549462 B3=1.35977272 B4=1.42907206 B5=1.35977272 B6=1.08221358 B7=1.35969049 B8=1.13456381 B9=1.08221358 B10=1.08300127 B11=1.33427528 B12=1.00912133 B13=1.00912133 B14=1.08300127 A1=119.30250005 A2=120.74094857 A3=119.45925113 A4=120.74094857 A5=120.47099656 A6=119.85144973 A7=149.10032612 A8=120.06975231 A9=119.79931159 A10=120.34874997 A11=121.48962535 A12=121.48962535 A13=119.45973984 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H6N1O1(1+)\BESSELMAN\ 11-May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6 ON(+1) 4-aminobenzonium\\1,1\C,0.0199743127,0.,-0.0074908944\C,0.01129 76152,0.,1.4179773188\C,1.2501276488,0.,2.123197185\C,2.4323516724,0., 1.451387531\C,2.4286465339,0.,0.02232027\C,1.1928905514,0.,-0.69542210 47\H,1.1943789019,0.,-1.7776346628\C,3.6061730367,0.,-0.6575249734\O,4 .5887341204,0.,-1.2248068795\H,3.3703194152,0.,1.9912048608\H,1.246507 7419,0.,3.2061924072\N,-1.1442186729,0.,2.0851149587\H,-1.1704517286,0 .,3.093895254\H,-2.0309645632,0.,1.6034433037\H,-0.9197370153,0.,-0.54 58535742\\Version=ES64L-G16RevC.01\State=1-A1\HF=-400.1953543\RMSD=5.1 93e-09\RMSF=1.080e-04\Dipole=-1.0165798,0.,0.5869226\Quadrupole=10.017 2121,-12.8662112,2.8489991,0.,-6.2078545,0.\PG=C02V [C2(N1C1C1C1O1),SG V(C4H6)]\\@ The archive entry for this job was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 30 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 36.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 17:31:22 2021. 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-13362/611582/Gau-30372.chk" --------------------------- C7H6ON(+1) 4-aminobenzonium --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0199743127,0.,-0.0074908944 C,0,0.0112976152,0.,1.4179773188 C,0,1.2501276488,0.,2.123197185 C,0,2.4323516724,0.,1.451387531 C,0,2.4286465339,0.,0.02232027 C,0,1.1928905514,0.,-0.6954221047 H,0,1.1943789019,0.,-1.7776346628 C,0,3.6061730367,0.,-0.6575249734 O,0,4.5887341204,0.,-1.2248068795 H,0,3.3703194152,0.,1.9912048608 H,0,1.2465077419,0.,3.2061924072 N,0,-1.1442186729,0.,2.0851149587 H,0,-1.1704517286,0.,3.093895254 H,0,-2.0309645632,0.,1.6034433037 H,0,-0.9197370153,0.,-0.5458535742 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4255 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3598 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4255 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3343 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3598 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4291 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4291 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3597 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.1346 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0091 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7409 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.4597 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.7993 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3025 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3487 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.3487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7409 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.4597 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.7993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4593 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.471 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0698 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2971 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.8514 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.8514 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4593 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.471 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0698 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 121.4896 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 121.4896 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 117.0207 calculate D2E/DX2 analytically ! ! A22 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A23 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,13) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,14) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 0.019974 -0.000000 -0.007491 2 6 0 0.011298 -0.000000 1.417977 3 6 0 1.250128 0.000000 2.123197 4 6 0 2.432352 0.000000 1.451388 5 6 0 2.428647 0.000000 0.022320 6 6 0 1.192891 -0.000000 -0.695422 7 1 0 1.194379 -0.000000 -1.777635 8 6 0 3.606173 0.000000 -0.657525 9 8 0 4.588734 0.000000 -1.224807 10 1 0 3.370319 0.000000 1.991205 11 1 0 1.246508 0.000000 3.206192 12 7 0 -1.144219 -0.000000 2.085115 13 1 0 -1.170452 -0.000000 3.093895 14 1 0 -2.030965 -0.000000 1.603443 15 1 0 -0.919737 -0.000000 -0.545854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.460307 1.425495 0.000000 4 C 2.819200 2.421285 1.359773 0.000000 5 C 2.408857 2.791314 2.408857 1.429072 0.000000 6 C 1.359773 2.421285 2.819200 2.478922 1.429072 7 H 2.124296 3.407582 3.901230 3.458202 2.182488 8 C 3.644635 4.151005 3.644635 2.413580 1.359690 9 O 4.728152 5.285568 4.728152 3.436859 2.494254 10 H 3.901230 3.407582 2.124296 1.082214 2.182488 11 H 3.439788 2.173352 1.083001 2.117915 3.396247 12 N 2.394649 1.334275 2.394649 3.632281 4.125589 13 H 3.322004 2.050666 2.607961 3.959548 4.731605 14 H 2.607961 2.050666 3.322004 4.465906 4.731605 15 H 1.083001 2.173352 3.439788 3.901983 3.396247 6 7 8 9 10 6 C 0.000000 7 H 1.082214 0.000000 8 C 2.413580 2.659210 0.000000 9 O 3.436859 3.439079 1.134564 0.000000 10 H 3.458202 4.351881 2.659210 3.439079 0.000000 11 H 3.901983 4.984100 4.527288 5.550156 2.446788 12 N 3.632281 4.515515 5.485280 6.619844 4.515515 13 H 4.465906 5.415185 6.073656 7.198570 4.672743 14 H 3.959548 4.672743 6.073656 7.198570 5.415185 15 H 2.117915 2.446788 4.527288 5.550156 4.984100 11 12 13 14 15 11 H 0.000000 12 N 2.640528 0.000000 13 H 2.419567 1.009121 0.000000 14 H 3.648374 1.009121 1.721026 0.000000 15 H 4.332490 2.640528 3.648374 2.419567 0.000000 Stoichiometry C7H6NO(1+) Framework group C2V[C2(NCCCO),SGV(C4H6)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.230153 -1.026968 2 6 0 0.000000 0.000000 -1.747216 3 6 0 -0.000000 -1.230153 -1.026968 4 6 0 -0.000000 -1.239461 0.332773 5 6 0 -0.000000 0.000000 1.044098 6 6 0 0.000000 1.239461 0.332773 7 1 0 0.000000 2.175941 0.875168 8 6 0 -0.000000 0.000000 2.403788 9 8 0 -0.000000 0.000000 3.538352 10 1 0 -0.000000 -2.175941 0.875168 11 1 0 -0.000000 -2.166245 -1.571600 12 7 0 0.000000 0.000000 -3.081491 13 1 0 0.000000 -0.860513 -3.608600 14 1 0 0.000000 0.860513 -3.608600 15 1 0 0.000000 2.166245 -1.571600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3945218 0.9862753 0.8338274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A1 symmetry. There are 29 symmetry adapted cartesian basis functions of A2 symmetry. There are 49 symmetry adapted cartesian basis functions of B1 symmetry. There are 87 symmetry adapted cartesian basis functions of B2 symmetry. There are 118 symmetry adapted basis functions of A1 symmetry. There are 29 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 83 symmetry adapted basis functions of B2 symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 388.0105045823 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 279 RedAO= T EigKep= 2.59D-06 NBF= 118 29 49 83 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 118 29 49 83 Initial guess from the checkpoint file: "/scratch/webmo-13362/611582/Gau-30372.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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) 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) = -400.195354325 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 279 NOA= 31 NOB= 31 NVA= 248 NVB= 248 **** Warning!!: The largest alpha MO coefficient is 0.15183679D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.33D-14 3.03D-09 XBig12= 3.91D+02 1.78D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-14 3.03D-09 XBig12= 7.78D+01 1.39D+00. 33 vectors produced by pass 2 Test12= 2.33D-14 3.03D-09 XBig12= 2.15D+00 2.23D-01. 33 vectors produced by pass 3 Test12= 2.33D-14 3.03D-09 XBig12= 1.44D-02 1.97D-02. 33 vectors produced by pass 4 Test12= 2.33D-14 3.03D-09 XBig12= 5.17D-05 1.17D-03. 33 vectors produced by pass 5 Test12= 2.33D-14 3.03D-09 XBig12= 1.40D-07 5.84D-05. 20 vectors produced by pass 6 Test12= 2.33D-14 3.03D-09 XBig12= 2.82D-10 2.43D-06. 3 vectors produced by pass 7 Test12= 2.33D-14 3.03D-09 XBig12= 5.82D-13 1.23D-07. 1 vectors produced by pass 8 Test12= 2.33D-14 3.03D-09 XBig12= 9.33D-16 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.85D-15 Solved reduced A of dimension 222 with 33 vectors. Isotropic polarizability for W= 0.000000 94.71 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 (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.41499 -14.52607 -10.51539 -10.42912 -10.40211 Alpha occ. eigenvalues -- -10.38574 -10.38573 -10.36131 -10.36130 -1.35175 Alpha occ. eigenvalues -- -1.13334 -1.06114 -0.96987 -0.95396 -0.85266 Alpha occ. eigenvalues -- -0.81949 -0.76024 -0.72996 -0.72564 -0.71701 Alpha occ. eigenvalues -- -0.67282 -0.66800 -0.63007 -0.62850 -0.62009 Alpha occ. eigenvalues -- -0.59469 -0.58800 -0.54088 -0.52517 -0.45665 Alpha occ. eigenvalues -- -0.41500 Alpha virt. eigenvalues -- -0.25721 -0.23767 -0.19835 -0.14370 -0.13775 Alpha virt. eigenvalues -- -0.13235 -0.11313 -0.09885 -0.08851 -0.08367 Alpha virt. eigenvalues -- -0.07836 -0.06463 -0.05471 -0.05378 -0.04352 Alpha virt. eigenvalues -- -0.03427 -0.02690 -0.01559 -0.00773 -0.00553 Alpha virt. eigenvalues -- -0.00280 0.00305 0.00453 0.01920 0.02017 Alpha virt. eigenvalues -- 0.02865 0.04017 0.04332 0.05516 0.05579 Alpha virt. eigenvalues -- 0.06820 0.07431 0.07633 0.07725 0.07877 Alpha virt. eigenvalues -- 0.08879 0.10054 0.10604 0.11307 0.11964 Alpha virt. eigenvalues -- 0.12581 0.13557 0.13872 0.14741 0.15587 Alpha virt. eigenvalues -- 0.16162 0.16460 0.17959 0.18528 0.19930 Alpha virt. eigenvalues -- 0.21708 0.22218 0.23390 0.30191 0.30365 Alpha virt. eigenvalues -- 0.31897 0.33427 0.34109 0.34116 0.36470 Alpha virt. eigenvalues -- 0.36520 0.37925 0.38926 0.38955 0.40626 Alpha virt. eigenvalues -- 0.41509 0.42139 0.43217 0.45399 0.47079 Alpha virt. eigenvalues -- 0.48627 0.49204 0.49803 0.50111 0.51229 Alpha virt. eigenvalues -- 0.51275 0.51585 0.53613 0.54456 0.55713 Alpha virt. eigenvalues -- 0.56968 0.57697 0.59215 0.60650 0.61613 Alpha virt. eigenvalues -- 0.63278 0.63458 0.64678 0.64748 0.65036 Alpha virt. eigenvalues -- 0.65741 0.67686 0.68766 0.69452 0.69484 Alpha virt. eigenvalues -- 0.73060 0.76466 0.76491 0.79285 0.81612 Alpha virt. eigenvalues -- 0.86567 0.89470 0.89717 0.93981 0.95066 Alpha virt. eigenvalues -- 0.95897 0.96388 0.97824 1.03230 1.04319 Alpha virt. eigenvalues -- 1.04402 1.07779 1.08394 1.09319 1.10047 Alpha virt. eigenvalues -- 1.10316 1.13367 1.13401 1.16898 1.18852 Alpha virt. eigenvalues -- 1.21328 1.25544 1.28453 1.30127 1.31674 Alpha virt. eigenvalues -- 1.33069 1.35799 1.36204 1.44232 1.46521 Alpha virt. eigenvalues -- 1.47453 1.50927 1.51704 1.53921 1.59358 Alpha virt. eigenvalues -- 1.60656 1.60962 1.63829 1.66920 1.67508 Alpha virt. eigenvalues -- 1.74869 1.77821 1.77887 1.81948 1.88984 Alpha virt. eigenvalues -- 1.93486 2.01199 2.05183 2.07123 2.09117 Alpha virt. eigenvalues -- 2.13444 2.16237 2.25781 2.34182 2.34691 Alpha virt. eigenvalues -- 2.43829 2.45362 2.45409 2.46984 2.50121 Alpha virt. eigenvalues -- 2.56385 2.57716 2.57940 2.61268 2.63081 Alpha virt. eigenvalues -- 2.63677 2.66886 2.67837 2.70200 2.74309 Alpha virt. eigenvalues -- 2.76684 2.77405 2.86991 2.89464 2.90654 Alpha virt. eigenvalues -- 2.91418 2.92679 2.95471 2.98884 3.01154 Alpha virt. eigenvalues -- 3.02566 3.05430 3.08949 3.10107 3.10278 Alpha virt. eigenvalues -- 3.15453 3.16131 3.16859 3.20763 3.23538 Alpha virt. eigenvalues -- 3.27715 3.30252 3.30782 3.32098 3.32967 Alpha virt. eigenvalues -- 3.37714 3.39528 3.39892 3.40600 3.42274 Alpha virt. eigenvalues -- 3.46756 3.49008 3.49986 3.51710 3.54196 Alpha virt. eigenvalues -- 3.56365 3.58045 3.62662 3.64549 3.70646 Alpha virt. eigenvalues -- 3.72744 3.72976 3.74441 3.79432 3.80165 Alpha virt. eigenvalues -- 3.84129 3.88631 3.98514 4.16572 4.37214 Alpha virt. eigenvalues -- 4.46387 4.54706 4.64632 4.65547 4.75621 Alpha virt. eigenvalues -- 4.76038 4.83867 4.85887 4.93161 5.03647 Alpha virt. eigenvalues -- 5.07580 5.28167 5.39762 5.93367 6.49740 Alpha virt. eigenvalues -- 6.51573 6.89547 6.98365 7.03670 23.50355 Alpha virt. eigenvalues -- 23.78104 23.83355 23.87061 23.90298 24.00208 Alpha virt. eigenvalues -- 24.15727 35.53050 49.85141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.945281 0.172879 -0.078790 -0.386483 0.187923 -0.071594 2 C 0.172879 5.701217 0.172879 0.116584 -0.487593 0.116584 3 C -0.078790 0.172879 5.945281 -0.071594 0.187923 -0.386483 4 C -0.386483 0.116584 -0.071594 6.442547 0.004715 -0.148431 5 C 0.187923 -0.487593 0.187923 0.004715 6.117676 0.004715 6 C -0.071594 0.116584 -0.386483 -0.148431 0.004715 6.442547 7 H -0.021814 0.029312 -0.003154 0.008464 -0.073521 0.424774 8 C -0.128541 -0.122230 -0.128541 0.053849 -1.123844 0.053849 9 O -0.010482 0.003549 -0.010482 -0.023104 0.342915 -0.023104 10 H -0.003154 0.029312 -0.021814 0.424774 -0.073521 0.008464 11 H -0.021544 -0.152762 0.507813 -0.012456 0.034275 -0.010793 12 N -0.037995 0.144725 -0.037995 0.042354 0.023248 0.042354 13 H -0.023585 -0.064278 0.059415 0.002765 0.000446 0.000604 14 H 0.059415 -0.064278 -0.023585 0.000604 0.000446 0.002765 15 H 0.507813 -0.152762 -0.021544 -0.010793 0.034275 -0.012456 7 8 9 10 11 12 1 C -0.021814 -0.128541 -0.010482 -0.003154 -0.021544 -0.037995 2 C 0.029312 -0.122230 0.003549 0.029312 -0.152762 0.144725 3 C -0.003154 -0.128541 -0.010482 -0.021814 0.507813 -0.037995 4 C 0.008464 0.053849 -0.023104 0.424774 -0.012456 0.042354 5 C -0.073521 -1.123844 0.342915 -0.073521 0.034275 0.023248 6 C 0.424774 0.053849 -0.023104 0.008464 -0.010793 0.042354 7 H 0.505151 -0.012143 0.002429 -0.000264 0.000052 -0.000552 8 C -0.012143 7.407446 -0.135890 -0.012143 0.002781 0.010516 9 O 0.002429 -0.135890 7.953707 0.002429 -0.000016 -0.000055 10 H -0.000264 -0.012143 0.002429 0.505151 -0.005463 -0.000552 11 H 0.000052 0.002781 -0.000016 -0.005463 0.522911 0.001562 12 N -0.000552 0.010516 -0.000055 -0.000552 0.001562 6.513189 13 H 0.000023 -0.000183 0.000000 -0.000038 0.004292 0.376735 14 H -0.000038 -0.000183 0.000000 0.000023 0.000090 0.376735 15 H -0.005463 0.002781 -0.000016 0.000052 -0.000195 0.001562 13 14 15 1 C -0.023585 0.059415 0.507813 2 C -0.064278 -0.064278 -0.152762 3 C 0.059415 -0.023585 -0.021544 4 C 0.002765 0.000604 -0.010793 5 C 0.000446 0.000446 0.034275 6 C 0.000604 0.002765 -0.012456 7 H 0.000023 -0.000038 -0.005463 8 C -0.000183 -0.000183 0.002781 9 O 0.000000 0.000000 -0.000016 10 H -0.000038 0.000023 0.000052 11 H 0.004292 0.000090 -0.000195 12 N 0.376735 0.376735 0.001562 13 H 0.371303 -0.008743 0.000090 14 H -0.008743 0.371303 0.004292 15 H 0.000090 0.004292 0.522911 Mulliken charges: 1 1 C -0.089328 2 C 0.556862 3 C -0.089328 4 C -0.443795 5 C 0.819920 6 C -0.443795 7 H 0.146742 8 C 0.132475 9 O -0.101880 10 H 0.146742 11 H 0.129453 12 N -0.455831 13 H 0.281155 14 H 0.281155 15 H 0.129453 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040125 2 C 0.556862 3 C 0.040125 4 C -0.297053 5 C 0.819920 6 C -0.297053 8 C 0.132475 9 O -0.101880 12 N 0.106479 APT charges: 1 1 C -0.334323 2 C 0.917943 3 C -0.334323 4 C 0.340765 5 C -0.696249 6 C 0.340765 7 H 0.097819 8 C 1.479554 9 O -0.788466 10 H 0.097819 11 H 0.079879 12 N -0.829387 13 H 0.274161 14 H 0.274161 15 H 0.079879 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.254443 2 C 0.917943 3 C -0.254443 4 C 0.438584 5 C -0.696249 6 C 0.438584 8 C 1.479554 9 O -0.788466 12 N -0.281064 Electronic spatial extent (au): = 1255.4601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.9836 Tot= 2.9836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4950 YY= -36.1783 ZZ= -16.8953 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3055 YY= -0.9887 ZZ= 18.2942 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -69.5224 XYY= 0.0000 XXY= -0.0000 XXZ= 6.4209 XZZ= 0.0000 YZZ= -0.0000 YYZ= -6.6182 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.7268 YYYY= -249.8337 ZZZZ= -843.4799 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.0047 XXZZ= -217.1276 YYZZ= -193.5968 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.880105045823D+02 E-N=-1.696350542417D+03 KE= 3.986063653293D+02 Symmetry A1 KE= 2.991318586754D+02 Symmetry A2 KE= 2.299568322930D+00 Symmetry B1 KE= 1.189127827287D+01 Symmetry B2 KE= 8.528366005804D+01 Exact polarizability: 44.991 0.000 77.656 -0.000 -0.000 161.484 Approx polarizability: 69.909 0.000 122.597 -0.000 0.000 320.347 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 --- -6.2749 -1.7477 0.0004 0.0008 0.0009 2.9636 Low frequencies --- 90.6828 146.4925 232.6936 Diagonal vibrational polarizability: 33.4514683 2.2401525 23.2896654 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 B1 B2 B1 Frequencies -- 90.6814 146.4924 232.6935 Red. masses -- 6.0992 7.2990 5.1839 Frc consts -- 0.0295 0.0923 0.1654 IR Inten -- 0.7668 0.7917 2.3868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.00 -0.00 -0.00 -0.06 0.12 -0.26 -0.00 -0.00 2 6 0.03 -0.00 0.00 -0.00 0.02 -0.00 -0.14 -0.00 0.00 3 6 -0.13 -0.00 0.00 -0.00 -0.06 -0.12 -0.26 -0.00 0.00 4 6 -0.23 0.00 0.00 0.00 -0.21 -0.12 0.07 0.00 0.00 5 6 -0.21 0.00 -0.00 0.00 -0.28 0.00 0.33 0.00 -0.00 6 6 -0.23 0.00 -0.00 0.00 -0.21 0.12 0.07 0.00 -0.00 7 1 -0.28 0.00 -0.00 0.00 -0.27 0.22 0.10 0.00 -0.00 8 6 0.04 0.00 -0.00 0.00 -0.06 0.00 0.16 0.00 -0.00 9 8 0.33 -0.00 -0.00 -0.00 0.46 -0.00 -0.16 -0.00 -0.00 10 1 -0.28 -0.00 0.00 0.00 -0.27 -0.22 0.10 0.00 0.00 11 1 -0.12 -0.00 0.00 0.00 0.00 -0.23 -0.45 -0.00 0.00 12 7 0.34 0.00 0.00 0.00 0.20 0.00 0.20 0.00 0.00 13 1 0.45 0.00 -0.00 0.00 0.27 -0.12 0.33 0.00 -0.00 14 1 0.45 0.00 0.00 0.00 0.27 0.12 0.33 0.00 0.00 15 1 -0.12 -0.00 -0.00 -0.00 0.00 0.23 -0.45 -0.00 -0.00 4 5 6 A2 B2 A1 Frequencies -- 394.0986 397.9391 410.8382 Red. masses -- 2.7444 2.7454 8.8740 Frc consts -- 0.2511 0.2562 0.8825 IR Inten -- 0.0000 2.1410 2.1858 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.00 -0.00 0.00 -0.15 -0.04 -0.00 -0.12 -0.10 2 6 0.00 -0.00 -0.00 0.00 -0.16 -0.00 -0.00 0.00 -0.31 3 6 -0.20 0.00 -0.00 0.00 -0.15 0.04 0.00 0.12 -0.10 4 6 0.20 0.00 -0.00 -0.00 0.02 0.07 -0.00 0.12 -0.04 5 6 -0.00 0.00 0.00 -0.00 0.07 0.00 0.00 -0.00 0.24 6 6 -0.20 -0.00 -0.00 0.00 0.02 -0.07 0.00 -0.12 -0.04 7 1 -0.47 0.00 -0.00 -0.00 0.07 -0.17 0.00 -0.02 -0.21 8 6 0.00 -0.00 0.00 -0.00 0.08 0.00 0.00 -0.00 0.35 9 8 0.00 0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 0.38 10 1 0.47 0.00 -0.00 -0.00 0.07 0.17 -0.00 0.02 -0.21 11 1 -0.35 0.00 0.00 -0.00 -0.21 0.14 0.00 0.03 0.05 12 7 -0.00 0.00 -0.00 -0.00 0.23 -0.00 0.00 -0.00 -0.36 13 1 -0.29 0.00 -0.00 0.00 0.45 -0.36 0.00 -0.00 -0.36 14 1 0.29 0.00 -0.00 0.00 0.45 0.36 -0.00 0.00 -0.36 15 1 0.35 -0.00 -0.00 -0.00 -0.21 -0.14 -0.00 -0.03 0.05 7 8 9 B1 B1 A2 Frequencies -- 468.5333 486.7449 551.9853 Red. masses -- 1.2559 2.7538 1.0499 Frc consts -- 0.1624 0.3844 0.1885 IR Inten -- 197.7314 9.3773 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 0.00 0.00 0.04 -0.00 0.00 2 6 -0.06 0.00 -0.00 0.22 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.04 0.00 -0.00 -0.04 0.00 0.00 4 6 0.04 -0.00 -0.00 -0.13 -0.00 -0.00 0.03 0.00 0.00 5 6 -0.05 -0.00 0.00 0.13 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.04 -0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 7 1 0.16 -0.00 0.00 -0.49 -0.00 0.00 0.02 0.00 -0.00 8 6 -0.04 -0.00 0.00 0.14 -0.00 -0.00 0.00 -0.00 0.00 9 8 0.02 0.00 0.00 -0.06 0.00 -0.00 -0.00 0.00 0.00 10 1 0.16 -0.00 -0.00 -0.49 -0.00 -0.00 -0.02 0.00 0.00 11 1 0.09 0.00 -0.00 -0.26 0.00 -0.00 -0.19 0.00 0.00 12 7 -0.09 -0.00 0.00 -0.16 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.67 -0.00 0.00 0.34 -0.00 0.00 0.68 0.00 -0.00 14 1 0.67 -0.00 -0.00 0.34 -0.00 -0.00 -0.68 -0.00 -0.00 15 1 0.09 0.00 0.00 -0.26 0.00 0.00 0.19 -0.00 -0.00 10 11 12 B1 B2 B2 Frequencies -- 575.0709 609.3831 675.8477 Red. masses -- 6.5011 7.4666 8.0070 Frc consts -- 1.2667 1.6336 2.1549 IR Inten -- 27.7685 2.8447 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.00 0.00 0.15 -0.18 0.00 -0.13 0.25 2 6 -0.12 0.00 0.00 0.00 0.16 -0.00 -0.00 -0.03 -0.00 3 6 0.04 0.00 0.00 -0.00 0.15 0.18 0.00 -0.13 -0.25 4 6 -0.05 -0.00 0.00 0.00 -0.30 0.20 -0.00 -0.00 -0.24 5 6 -0.31 -0.00 -0.00 0.00 -0.16 0.00 0.00 0.03 0.00 6 6 -0.05 -0.00 -0.00 -0.00 -0.30 -0.20 -0.00 -0.00 0.24 7 1 0.29 -0.00 -0.00 -0.00 -0.37 -0.07 -0.00 0.00 0.23 8 6 0.57 0.00 -0.00 -0.00 0.39 0.00 -0.00 0.57 0.00 9 8 -0.20 -0.00 -0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 10 1 0.29 -0.00 0.00 -0.00 -0.37 0.07 -0.00 0.00 -0.23 11 1 0.42 -0.00 0.00 -0.00 0.25 0.01 0.00 -0.11 -0.29 12 7 0.03 0.00 0.00 -0.00 0.07 -0.00 0.00 -0.06 0.00 13 1 0.01 0.00 0.00 0.00 0.06 0.03 0.00 -0.14 0.12 14 1 0.01 0.00 0.00 -0.00 0.06 -0.03 -0.00 -0.14 -0.12 15 1 0.42 0.00 -0.00 -0.00 0.25 -0.01 0.00 -0.11 0.29 13 14 15 A1 B1 A2 Frequencies -- 719.7348 726.3143 811.8832 Red. masses -- 5.5449 3.2263 1.2583 Frc consts -- 1.6923 1.0028 0.4887 IR Inten -- 9.8710 1.3754 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.20 -0.10 -0.00 0.00 0.08 0.00 0.00 2 6 -0.00 -0.00 0.14 0.25 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.14 -0.20 -0.10 0.00 -0.00 -0.08 -0.00 0.00 4 6 0.00 -0.10 -0.21 0.16 0.00 -0.00 -0.07 -0.00 0.00 5 6 0.00 -0.00 -0.02 -0.25 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.10 -0.21 0.16 -0.00 0.00 0.07 0.00 0.00 7 1 -0.00 0.12 -0.24 0.11 0.00 0.00 -0.45 0.00 0.00 8 6 -0.00 -0.00 0.16 0.03 0.00 0.00 -0.00 0.00 0.00 9 8 0.00 0.00 0.22 -0.01 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.12 -0.24 0.11 0.00 -0.00 0.45 -0.00 0.00 11 1 -0.00 -0.02 -0.41 -0.62 0.00 -0.00 0.51 -0.00 0.00 12 7 0.00 0.00 0.25 -0.04 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.26 -0.05 -0.00 -0.00 0.14 -0.00 -0.00 14 1 -0.00 -0.00 0.26 -0.05 -0.00 0.00 -0.14 -0.00 -0.00 15 1 0.00 0.02 -0.41 -0.62 -0.00 0.00 -0.51 0.00 0.00 16 17 18 A1 B1 A2 Frequencies -- 835.3961 849.6503 980.8303 Red. masses -- 5.7957 1.9053 1.3340 Frc consts -- 2.3831 0.8104 0.7561 IR Inten -- 8.9209 56.8613 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.28 -0.02 -0.12 -0.00 -0.00 0.08 0.00 -0.00 2 6 -0.00 -0.00 0.08 0.20 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.28 -0.02 -0.12 -0.00 0.00 -0.08 -0.00 -0.00 4 6 -0.00 0.29 -0.12 -0.06 0.00 0.00 0.09 0.00 -0.00 5 6 0.00 -0.00 0.03 0.06 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.29 -0.12 -0.06 -0.00 -0.00 -0.09 -0.00 -0.00 7 1 -0.00 -0.19 -0.33 0.44 -0.00 -0.00 0.52 -0.00 0.00 8 6 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.19 -0.33 0.44 0.00 0.00 -0.52 0.00 0.00 11 1 0.00 0.26 0.04 0.51 -0.00 0.00 0.46 -0.00 0.00 12 7 0.00 0.00 0.24 -0.04 0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.01 0.27 -0.04 -0.00 0.00 0.02 -0.00 0.00 14 1 -0.00 0.01 0.27 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 15 1 -0.00 -0.26 0.04 0.51 0.00 -0.00 -0.46 0.00 0.00 19 20 21 B1 A1 B2 Frequencies -- 986.1589 1000.3600 1045.3880 Red. masses -- 1.3074 2.9306 1.4952 Frc consts -- 0.7491 1.7279 0.9627 IR Inten -- 0.0470 0.2748 0.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.00 0.20 -0.02 0.00 -0.08 0.01 2 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.09 -0.00 3 6 0.07 -0.00 -0.00 0.00 -0.20 -0.02 0.00 -0.08 -0.01 4 6 -0.09 0.00 -0.00 -0.00 0.21 -0.02 -0.00 -0.02 0.03 5 6 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.05 0.00 6 6 -0.09 -0.00 0.00 0.00 -0.21 -0.02 -0.00 -0.02 -0.03 7 1 0.57 -0.00 0.00 -0.00 -0.37 0.23 0.00 0.07 -0.19 8 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 10 1 0.57 0.00 0.00 0.00 0.37 0.23 0.00 0.07 0.19 11 1 -0.41 -0.00 0.00 -0.00 -0.38 0.28 -0.00 -0.09 -0.00 12 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.12 -0.00 13 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.25 0.60 14 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.25 -0.60 15 1 -0.41 0.00 0.00 0.00 0.38 0.28 -0.00 -0.09 0.00 22 23 24 B2 A1 A1 Frequencies -- 1176.5290 1209.3250 1286.9716 Red. masses -- 1.2682 1.2594 3.2269 Frc consts -- 1.0343 1.0852 3.1490 IR Inten -- 3.0993 177.3748 44.6984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 -0.03 -0.03 0.00 0.07 -0.08 2 6 -0.00 -0.03 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.01 3 6 0.00 0.02 0.05 -0.00 0.03 -0.03 -0.00 -0.07 -0.08 4 6 -0.00 0.04 -0.04 0.00 0.02 0.03 0.00 0.03 0.06 5 6 -0.00 -0.09 0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.37 6 6 -0.00 0.04 0.04 0.00 -0.02 0.03 -0.00 -0.03 0.06 7 1 0.00 -0.14 0.37 -0.00 -0.28 0.47 0.00 0.02 -0.02 8 6 -0.00 0.02 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.04 9 8 0.00 -0.01 -0.00 0.00 0.00 0.04 -0.00 -0.00 -0.15 10 1 0.00 -0.14 -0.37 -0.00 0.28 0.47 0.00 -0.02 -0.02 11 1 -0.00 -0.23 0.49 0.00 0.23 -0.37 0.00 0.22 -0.59 12 7 0.00 0.04 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 13 1 0.00 -0.06 0.17 0.00 0.01 -0.04 0.00 0.02 -0.04 14 1 0.00 -0.06 -0.17 -0.00 -0.01 -0.04 -0.00 -0.02 -0.04 15 1 -0.00 -0.23 -0.49 -0.00 -0.23 -0.37 -0.00 -0.22 -0.59 25 26 27 B2 B2 A1 Frequencies -- 1329.0433 1381.9353 1405.5763 Red. masses -- 2.0705 1.9266 2.3960 Frc consts -- 2.1548 2.1678 2.7890 IR Inten -- 6.8751 0.0527 95.1663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.02 -0.00 0.00 0.06 0.10 2 6 -0.00 0.02 0.00 -0.00 0.21 0.00 0.00 -0.00 0.24 3 6 0.00 -0.04 0.04 0.00 -0.02 0.00 -0.00 -0.06 0.10 4 6 -0.00 -0.07 -0.01 0.00 -0.08 -0.08 -0.00 0.08 -0.02 5 6 -0.00 0.28 0.00 0.00 0.09 -0.00 0.00 -0.00 -0.09 6 6 0.00 -0.07 0.01 0.00 -0.08 0.08 0.00 -0.08 -0.02 7 1 -0.00 -0.38 0.53 -0.00 0.13 -0.28 -0.00 0.15 -0.44 8 6 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 9 8 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 10 1 0.00 -0.38 -0.53 -0.00 0.13 0.28 0.00 -0.15 -0.44 11 1 -0.00 0.05 -0.13 -0.00 -0.28 0.45 0.00 0.17 -0.28 12 7 0.00 -0.00 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.14 13 1 -0.00 0.01 -0.02 -0.00 0.10 -0.26 -0.00 0.09 -0.32 14 1 -0.00 0.01 0.02 -0.00 0.10 0.26 0.00 -0.09 -0.32 15 1 0.00 0.05 0.13 -0.00 -0.28 -0.45 -0.00 -0.17 -0.28 28 29 30 B2 A1 B2 Frequencies -- 1515.5720 1546.0679 1553.6274 Red. masses -- 4.7237 2.5806 4.4712 Frc consts -- 6.3927 3.6343 6.3587 IR Inten -- 23.4405 31.0952 2.0846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 0.28 -0.00 -0.07 -0.04 0.00 -0.12 0.14 2 6 0.00 -0.20 0.00 0.00 -0.00 0.24 -0.00 0.29 0.00 3 6 -0.00 0.17 -0.28 -0.00 0.07 -0.04 0.00 -0.12 -0.14 4 6 0.00 -0.10 0.15 0.00 -0.07 -0.12 -0.00 0.12 0.23 5 6 -0.00 0.15 0.00 -0.00 0.00 0.15 -0.00 -0.13 0.00 6 6 0.00 -0.10 -0.15 -0.00 0.07 -0.12 -0.00 0.12 -0.23 7 1 -0.00 -0.15 -0.13 0.00 -0.21 0.37 0.00 -0.26 0.39 8 6 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 10 1 0.00 -0.15 0.13 -0.00 0.21 0.37 0.00 -0.26 -0.39 11 1 -0.00 -0.27 0.46 0.00 -0.14 0.36 -0.00 -0.22 -0.01 12 7 -0.00 0.02 -0.00 -0.00 0.00 -0.08 0.00 -0.08 -0.00 13 1 0.00 -0.05 0.11 -0.00 0.12 -0.29 -0.00 0.08 -0.26 14 1 0.00 -0.05 -0.11 0.00 -0.12 -0.29 -0.00 0.08 0.26 15 1 0.00 -0.27 -0.46 -0.00 0.14 0.36 0.00 -0.22 0.01 31 32 33 A1 A1 A1 Frequencies -- 1650.3383 1682.1396 2251.1283 Red. masses -- 4.2400 1.3639 12.9999 Frc consts -- 6.8040 2.2739 38.8142 IR Inten -- 442.6315 429.6804 1392.8220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.26 -0.00 -0.01 -0.03 -0.00 0.01 0.03 2 6 0.00 -0.00 -0.15 0.00 0.00 0.09 -0.00 0.00 -0.03 3 6 0.00 -0.05 0.26 0.00 0.01 -0.03 0.00 -0.01 0.03 4 6 0.00 -0.04 -0.24 -0.00 0.01 0.02 -0.00 -0.02 -0.04 5 6 0.00 0.00 0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.15 6 6 0.00 0.04 -0.24 0.00 -0.01 0.02 0.00 0.02 -0.04 7 1 0.00 -0.24 0.21 -0.00 0.02 -0.02 -0.00 -0.01 0.02 8 6 0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.84 9 8 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.51 10 1 -0.00 0.24 0.21 0.00 -0.02 -0.02 0.00 0.01 0.02 11 1 0.00 0.26 -0.24 -0.00 -0.04 0.03 -0.00 0.01 0.00 12 7 0.00 -0.00 -0.03 -0.00 0.00 -0.13 0.00 -0.00 0.01 13 1 0.00 -0.20 0.29 0.00 -0.41 0.56 0.00 0.02 0.01 14 1 -0.00 0.20 0.29 -0.00 0.41 0.56 -0.00 -0.02 0.01 15 1 0.00 -0.26 -0.24 0.00 0.04 0.03 0.00 -0.01 0.00 34 35 36 B2 A1 B2 Frequencies -- 3186.5883 3186.6279 3204.2443 Red. masses -- 1.0896 1.0903 1.0953 Frc consts -- 6.5185 6.5233 6.6257 IR Inten -- 0.3789 0.0746 5.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 -0.00 0.05 -0.03 -0.00 -0.02 0.01 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 0.00 -0.02 -0.01 4 6 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.05 0.03 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 -0.00 -0.02 -0.01 -0.00 -0.05 -0.03 7 1 -0.00 -0.21 -0.12 0.00 0.24 0.14 0.00 0.57 0.33 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.12 0.00 -0.24 0.14 -0.00 0.57 -0.33 11 1 0.00 0.57 0.33 0.00 0.56 0.32 0.00 0.21 0.12 12 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.57 -0.33 0.00 -0.56 0.32 -0.00 0.21 -0.12 37 38 39 A1 A1 B2 Frequencies -- 3204.6637 3571.3777 3683.7197 Red. masses -- 1.0972 1.0465 1.1057 Frc consts -- 6.6388 7.8641 8.8404 IR Inten -- 1.9413 274.2150 81.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.56 0.33 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.56 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.24 -0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 7 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.09 -0.00 13 1 0.00 0.00 -0.00 0.00 0.61 0.36 0.00 0.60 0.37 14 1 -0.00 -0.00 -0.00 0.00 -0.61 0.36 -0.00 0.60 -0.37 15 1 -0.00 0.24 -0.14 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 120.04494 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 334.550727 1829.855491 2164.406218 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25890 0.04733 0.04002 Rotational constants (GHZ): 5.39452 0.98628 0.83383 Zero-point vibrational energy 305176.3 (Joules/Mol) 72.93890 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.47 210.77 334.79 567.02 572.55 (Kelvin) 591.10 674.11 700.32 794.18 827.40 876.77 972.39 1035.54 1045.00 1168.12 1201.95 1222.46 1411.20 1418.86 1439.29 1504.08 1692.76 1739.95 1851.67 1912.20 1988.30 2022.31 2180.57 2224.45 2235.32 2374.47 2420.22 3238.87 4584.79 4584.85 4610.19 4610.80 5138.42 5300.05 Zero-point correction= 0.116236 (Hartree/Particle) Thermal correction to Energy= 0.123682 Thermal correction to Enthalpy= 0.124626 Thermal correction to Gibbs Free Energy= 0.084908 Sum of electronic and zero-point Energies= -400.079119 Sum of electronic and thermal Energies= -400.071673 Sum of electronic and thermal Enthalpies= -400.070728 Sum of electronic and thermal Free Energies= -400.110446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.611 28.804 83.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 27.296 Vibrational 75.834 22.842 16.035 Vibration 1 0.602 1.956 3.645 Vibration 2 0.617 1.906 2.717 Vibration 3 0.653 1.791 1.858 Vibration 4 0.761 1.483 0.985 Vibration 5 0.764 1.475 0.970 Vibration 6 0.775 1.447 0.924 Vibration 7 0.826 1.320 0.742 Vibration 8 0.843 1.279 0.692 Vibration 9 0.907 1.135 0.540 Vibration 10 0.931 1.085 0.495 Vibration 11 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.881103D-39 -39.054973 -89.927400 Total V=0 0.256810D+15 14.409611 33.179356 Vib (Bot) 0.827242D-52 -52.082367 -119.924083 Vib (Bot) 1 0.226706D+01 0.355463 0.818485 Vib (Bot) 2 0.138554D+01 0.141621 0.326093 Vib (Bot) 3 0.845425D+00 -0.072925 -0.167916 Vib (Bot) 4 0.454208D+00 -0.342746 -0.789201 Vib (Bot) 5 0.448573D+00 -0.348167 -0.801685 Vib (Bot) 6 0.430366D+00 -0.366162 -0.843119 Vib (Bot) 7 0.360449D+00 -0.443157 -1.020406 Vib (Bot) 8 0.341608D+00 -0.466472 -1.074091 Vib (Bot) 9 0.283763D+00 -0.547044 -1.259616 Vib (Bot) 10 0.266286D+00 -0.574651 -1.323184 Vib (Bot) 11 0.242666D+00 -0.614991 -1.416068 Vib (V=0) 0.241111D+02 1.382217 3.182673 Vib (V=0) 1 0.282154D+01 0.450487 1.037284 Vib (V=0) 2 0.197300D+01 0.295127 0.679556 Vib (V=0) 3 0.148221D+01 0.170911 0.393537 Vib (V=0) 4 0.117550D+01 0.070224 0.161696 Vib (V=0) 5 0.117173D+01 0.068826 0.158479 Vib (V=0) 6 0.115971D+01 0.064349 0.148169 Vib (V=0) 7 0.111638D+01 0.047812 0.110091 Vib (V=0) 8 0.110555D+01 0.043580 0.100347 Vib (V=0) 9 0.107491D+01 0.031372 0.072237 Vib (V=0) 10 0.106649D+01 0.027956 0.064371 Vib (V=0) 11 0.105578D+01 0.023572 0.054276 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516975D+08 7.713470 17.760920 Rotational 0.206027D+06 5.313924 12.235763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020447 -0.000000000 -0.000030542 2 6 -0.000133322 0.000000000 0.000076974 3 6 0.000036674 -0.000000000 -0.000002436 4 6 -0.000140840 0.000000000 0.000065143 5 6 -0.000304224 -0.000000000 0.000175644 6 6 -0.000126836 0.000000000 0.000089400 7 1 -0.000002398 -0.000000000 -0.000003495 8 6 0.000451071 0.000000000 -0.000260426 9 8 -0.000082675 0.000000000 0.000047732 10 1 0.000001827 -0.000000000 0.000003824 11 1 0.000012634 0.000000000 -0.000013096 12 7 0.000092200 -0.000000000 -0.000053231 13 1 0.000031283 0.000000000 -0.000128011 14 1 0.000126502 0.000000000 0.000036914 15 1 0.000017658 0.000000000 -0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451071 RMS 0.000108025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425388 RMS 0.000073086 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 --- 0.00817 0.01020 0.01343 0.01460 0.01752 Eigenvalues --- 0.02025 0.02053 0.02322 0.02617 0.02981 Eigenvalues --- 0.03071 0.08701 0.08803 0.11434 0.11689 Eigenvalues --- 0.11928 0.12131 0.12865 0.13110 0.15084 Eigenvalues --- 0.17444 0.18838 0.19961 0.21777 0.31362 Eigenvalues --- 0.33114 0.35782 0.35879 0.36112 0.36163 Eigenvalues --- 0.36974 0.40624 0.45479 0.46883 0.47024 Eigenvalues --- 0.48641 0.54644 0.55214 1.19556 Angle between quadratic step and forces= 13.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021414 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69379 -0.00004 0.00000 -0.00006 -0.00006 2.69373 R2 2.56960 -0.00012 0.00000 -0.00021 -0.00021 2.56939 R3 2.04658 -0.00001 0.00000 -0.00004 -0.00004 2.04654 R4 2.69379 -0.00004 0.00000 -0.00006 -0.00006 2.69373 R5 2.52141 -0.00029 0.00000 -0.00049 -0.00049 2.52092 R6 2.56960 -0.00012 0.00000 -0.00021 -0.00021 2.56939 R7 2.04658 -0.00001 0.00000 -0.00004 -0.00004 2.04654 R8 2.70055 0.00003 0.00000 0.00001 0.00001 2.70057 R9 2.04509 0.00000 0.00000 0.00002 0.00002 2.04511 R10 2.70055 0.00003 0.00000 0.00001 0.00001 2.70057 R11 2.56944 0.00043 0.00000 0.00090 0.00090 2.57035 R12 2.04509 0.00000 0.00000 0.00002 0.00002 2.04511 R13 2.14401 -0.00010 0.00000 -0.00011 -0.00011 2.14390 R14 1.90696 -0.00013 0.00000 -0.00027 -0.00027 1.90669 R15 1.90696 -0.00013 0.00000 -0.00027 -0.00027 1.90669 A1 2.10733 -0.00003 0.00000 -0.00011 -0.00011 2.10722 A2 2.08497 0.00003 0.00000 0.00013 0.00013 2.08509 A3 2.09089 0.00000 0.00000 -0.00002 -0.00002 2.09087 A4 2.08222 0.00006 0.00000 0.00015 0.00015 2.08237 A5 2.10048 -0.00003 0.00000 -0.00007 -0.00007 2.10041 A6 2.10048 -0.00003 0.00000 -0.00007 -0.00007 2.10041 A7 2.10733 -0.00003 0.00000 -0.00011 -0.00011 2.10722 A8 2.08497 0.00003 0.00000 0.00013 0.00013 2.08509 A9 2.09089 0.00000 0.00000 -0.00002 -0.00002 2.09087 A10 2.08496 0.00002 0.00000 0.00007 0.00007 2.08503 A11 2.10262 -0.00001 0.00000 -0.00004 -0.00004 2.10258 A12 2.09561 -0.00001 0.00000 -0.00003 -0.00003 2.09558 A13 2.09958 -0.00003 0.00000 -0.00008 -0.00008 2.09950 A14 2.09180 0.00002 0.00000 0.00004 0.00004 2.09184 A15 2.09180 0.00002 0.00000 0.00004 0.00004 2.09184 A16 2.08496 0.00002 0.00000 0.00007 0.00007 2.08503 A17 2.10262 -0.00001 0.00000 -0.00004 -0.00004 2.10258 A18 2.09561 -0.00001 0.00000 -0.00003 -0.00003 2.09558 A19 2.12039 -0.00002 0.00000 -0.00011 -0.00011 2.12028 A20 2.12039 -0.00002 0.00000 -0.00011 -0.00011 2.12028 A21 2.04240 0.00004 0.00000 0.00023 0.00023 2.04262 A22 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.539528D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4255 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3598 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4255 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3343 -DE/DX = -0.0003 ! ! R6 R(3,4) 1.3598 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4291 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4291 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3597 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.1346 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0091 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.0091 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.7409 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.4597 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.7993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3025 -DE/DX = 0.0001 ! ! A5 A(1,2,12) 120.3487 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.3487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7409 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.4597 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.7993 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4593 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.471 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0698 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2971 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8514 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.8514 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4593 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.471 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0698 -DE/DX = 0.0 ! ! A19 A(2,12,13) 121.4896 -DE/DX = 0.0 ! ! A20 A(2,12,14) 121.4896 -DE/DX = 0.0 ! ! A21 A(13,12,14) 117.0207 -DE/DX = 0.0 ! ! A22 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A23 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -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 0.117384D+01 0.298361D+01 0.995226D+01 x -0.101658D+01 -0.258389D+01 -0.861891D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.586922D+00 0.149181D+01 0.497613D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.947107D+02 0.140347D+02 0.156157D+02 aniso 0.104079D+03 0.154229D+02 0.171603D+02 xx 0.140527D+03 0.208240D+02 0.231698D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.449914D+02 0.666704D+01 0.741809D+01 zx -0.362987D+02 -0.537891D+01 -0.598484D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.986132D+02 0.146130D+02 0.162591D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00661376 -0.00000000 -0.03976685 6 2.33126666 -0.00000000 1.32130527 6 4.65591955 0.00000000 -0.03976685 6 4.67350872 0.00000000 -2.60930468 6 2.33126666 -0.00000000 -3.95351390 6 -0.01097540 -0.00000000 -2.60930468 1 -1.78066498 -0.00000000 -3.63428311 6 2.33126666 -0.00000000 -6.52295654 8 2.33126666 -0.00000000 -8.66697141 1 6.44319829 0.00000000 -3.63428311 1 6.42487597 0.00000000 0.98943950 7 2.33126666 -0.00000000 3.84272012 1 3.95740024 0.00000000 4.83881109 1 0.70513307 -0.00000000 4.83881109 1 -1.76234265 -0.00000000 0.98943950 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117384D+01 0.298361D+01 0.995226D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117384D+01 0.298361D+01 0.995226D+01 Dipole polarizability, Alpha (dipole orientation). 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LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 41 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.7 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 17:34:50 2021.