Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/586494/Gau-5860.inp" -scrdir="/scratch/webmo-13362/586494/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5861. 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 12-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------- C6H6ON2 tautomer ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 5 A7 6 D6 0 N 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 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 1.09 B8 1.52 B9 1.5 B10 1.258 B11 1.07 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. 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 0. D8 180. D9 180. D10 180. D11 180. 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(2,14) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,13) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.52 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.5 estimate D2E/DX2 ! ! R14 R(9,12) 1.07 estimate D2E/DX2 ! ! R15 R(10,11) 1.258 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(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 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(4,9,10) 120.0 estimate D2E/DX2 ! ! A20 A(4,9,12) 120.0 estimate D2E/DX2 ! ! A21 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A22 A(9,10,11) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 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(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,12) 180.0 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 ! ! D29 D(4,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(12,9,10,11) 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= 77 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 1 0 3.411274 0.000000 -0.545000 9 7 0 3.783665 0.000000 2.184500 10 7 0 5.082703 0.000000 1.434500 11 8 0 6.172163 0.000000 2.063500 12 1 0 3.783665 0.000000 3.254500 13 1 0 1.233653 0.000000 3.226750 14 1 0 -0.943968 0.000000 1.969500 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 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 N 4.369000 3.859238 2.550459 1.520000 2.550459 10 N 5.281256 5.082713 3.912587 2.615416 2.982967 11 O 6.507967 6.205153 4.939053 3.759559 4.240754 12 H 4.990781 4.202978 2.784228 2.254263 3.510637 13 H 3.454536 2.184034 1.090000 2.184034 3.454536 14 H 2.184034 1.090000 2.184034 3.454536 3.939000 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 H 2.184034 2.514500 0.000000 9 N 3.859238 4.732519 2.754786 0.000000 10 N 4.407235 5.029089 2.590771 1.500000 0.000000 11 O 5.665127 6.271595 3.798260 2.391561 1.258000 12 H 4.715683 5.663328 3.817705 1.070000 2.236046 13 H 3.939000 5.029000 4.355242 2.754786 4.245862 14 H 3.454536 4.355242 5.029000 4.732519 6.050371 15 H 2.184034 2.514500 4.355242 5.459000 6.343436 11 12 13 14 15 11 O 0.000000 12 H 2.668971 0.000000 13 H 5.073660 2.550163 0.000000 14 H 7.116752 4.899157 2.514500 0.000000 15 H 7.579155 6.065205 4.355242 2.514500 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289983 -2.784781 0.000000 2 6 0 1.523636 -2.072531 0.000000 3 6 0 1.523636 -0.648031 0.000000 4 6 0 0.289983 0.064219 0.000000 5 6 0 -0.943670 -0.648031 0.000000 6 6 0 -0.943670 -2.072531 0.000000 7 1 0 -1.887638 -2.617531 0.000000 8 1 0 -1.887638 -0.103031 0.000000 9 7 0 0.289983 1.584219 0.000000 10 7 0 -1.009055 2.334219 0.000000 11 8 0 -1.009055 3.592219 0.000000 12 1 0 1.216630 2.119219 0.000000 13 1 0 2.467604 -0.103031 0.000000 14 1 0 2.467604 -2.617531 0.000000 15 1 0 0.289983 -3.874781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8736626 0.8634596 0.7335055 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 383.8036377354 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 5.58D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.866110836 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20071 -14.48512 -14.41263 -10.26467 -10.21637 Alpha occ. eigenvalues -- -10.21344 -10.21134 -10.20953 -10.20705 -1.12167 Alpha occ. eigenvalues -- -0.91959 -0.84486 -0.75397 -0.74754 -0.67284 Alpha occ. eigenvalues -- -0.61832 -0.60008 -0.53574 -0.51169 -0.49278 Alpha occ. eigenvalues -- -0.45278 -0.44843 -0.44193 -0.43222 -0.40567 Alpha occ. eigenvalues -- -0.37979 -0.37255 -0.36112 -0.31420 -0.26024 Alpha occ. eigenvalues -- -0.24984 -0.23362 Alpha virt. eigenvalues -- -0.07926 -0.01965 -0.00284 0.05070 0.07709 Alpha virt. eigenvalues -- 0.10601 0.13671 0.13898 0.14307 0.16892 Alpha virt. eigenvalues -- 0.17897 0.19137 0.26728 0.27888 0.28770 Alpha virt. eigenvalues -- 0.31565 0.32964 0.45778 0.49401 0.51223 Alpha virt. eigenvalues -- 0.52601 0.53354 0.56905 0.57273 0.57911 Alpha virt. eigenvalues -- 0.58206 0.58698 0.59830 0.60059 0.60807 Alpha virt. eigenvalues -- 0.63695 0.65384 0.70617 0.70621 0.74276 Alpha virt. eigenvalues -- 0.78039 0.79625 0.80678 0.81638 0.82892 Alpha virt. eigenvalues -- 0.83856 0.86203 0.89130 0.90329 0.91593 Alpha virt. eigenvalues -- 0.93915 0.95206 0.97243 1.01394 1.02780 Alpha virt. eigenvalues -- 1.06780 1.10057 1.12735 1.13739 1.16026 Alpha virt. eigenvalues -- 1.23875 1.29438 1.31775 1.39291 1.40010 Alpha virt. eigenvalues -- 1.42709 1.43195 1.45799 1.47586 1.47702 Alpha virt. eigenvalues -- 1.49486 1.51504 1.53677 1.69698 1.70892 Alpha virt. eigenvalues -- 1.73856 1.77746 1.78542 1.79691 1.85768 Alpha virt. eigenvalues -- 1.88394 1.90096 1.94542 1.95602 2.00058 Alpha virt. eigenvalues -- 2.01130 2.07013 2.09827 2.10621 2.12430 Alpha virt. eigenvalues -- 2.13449 2.20414 2.26349 2.27002 2.32440 Alpha virt. eigenvalues -- 2.36027 2.40081 2.48113 2.52345 2.55764 Alpha virt. eigenvalues -- 2.58774 2.59017 2.66186 2.68406 2.69463 Alpha virt. eigenvalues -- 2.75551 2.83151 2.89778 2.90103 3.03866 Alpha virt. eigenvalues -- 3.31463 3.51077 3.62776 3.90217 4.04521 Alpha virt. eigenvalues -- 4.09296 4.11164 4.30771 4.33836 4.64596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875495 0.539065 -0.037232 -0.033629 -0.034801 0.531943 2 C 0.539065 4.852661 0.529109 -0.014134 -0.036822 -0.025739 3 C -0.037232 0.529109 4.986666 0.516706 -0.054677 -0.036810 4 C -0.033629 -0.014134 0.516706 4.591773 0.526583 -0.017461 5 C -0.034801 -0.036822 -0.054677 0.526583 4.974807 0.515772 6 C 0.531943 -0.025739 -0.036810 -0.017461 0.515772 4.880448 7 H -0.039751 0.004026 0.000573 0.003181 -0.037097 0.360112 8 H 0.004008 0.000203 0.004937 -0.032292 0.353142 -0.039312 9 N 0.000162 0.003160 -0.044585 0.198400 -0.052767 0.003274 10 N 0.000008 -0.000031 0.001290 -0.020805 -0.000712 0.000318 11 O 0.000000 0.000000 -0.000041 0.002232 0.000069 -0.000002 12 H 0.000009 -0.000112 -0.002303 -0.015841 0.004550 -0.000035 13 H 0.004187 -0.036980 0.349980 -0.042428 0.005087 0.000249 14 H -0.039056 0.359800 -0.038433 0.003333 0.000482 0.004076 15 H 0.360052 -0.040629 0.004351 0.000487 0.004130 -0.040733 7 8 9 10 11 12 1 C -0.039751 0.004008 0.000162 0.000008 0.000000 0.000009 2 C 0.004026 0.000203 0.003160 -0.000031 0.000000 -0.000112 3 C 0.000573 0.004937 -0.044585 0.001290 -0.000041 -0.002303 4 C 0.003181 -0.032292 0.198400 -0.020805 0.002232 -0.015841 5 C -0.037097 0.353142 -0.052767 -0.000712 0.000069 0.004550 6 C 0.360112 -0.039312 0.003274 0.000318 -0.000002 -0.000035 7 H 0.571989 -0.004520 -0.000064 -0.000004 0.000000 0.000001 8 H -0.004520 0.541654 -0.012852 0.014648 -0.000332 0.000272 9 N -0.000064 -0.012852 7.213761 0.060603 -0.061518 0.237123 10 N -0.000004 0.014648 0.060603 6.513803 0.242024 -0.003540 11 O 0.000000 -0.000332 -0.061518 0.242024 8.112200 0.009739 12 H 0.000001 0.000272 0.237123 -0.003540 0.009739 0.437691 13 H 0.000011 -0.000124 -0.006000 0.000023 0.000001 0.005239 14 H -0.000154 0.000008 -0.000066 0.000000 -0.000000 -0.000006 15 H -0.004481 -0.000125 0.000002 0.000000 0.000000 -0.000000 13 14 15 1 C 0.004187 -0.039056 0.360052 2 C -0.036980 0.359800 -0.040629 3 C 0.349980 -0.038433 0.004351 4 C -0.042428 0.003333 0.000487 5 C 0.005087 0.000482 0.004130 6 C 0.000249 0.004076 -0.040733 7 H 0.000011 -0.000154 -0.004481 8 H -0.000124 0.000008 -0.000125 9 N -0.006000 -0.000066 0.000002 10 N 0.000023 0.000000 0.000000 11 O 0.000001 -0.000000 0.000000 12 H 0.005239 -0.000006 -0.000000 13 H 0.588293 -0.004942 -0.000141 14 H -0.004942 0.575437 -0.004538 15 H -0.000141 -0.004538 0.583158 Mulliken charges: 1 1 C -0.130460 2 C -0.133579 3 C -0.179530 4 C 0.333894 5 C -0.167746 6 C -0.136100 7 H 0.146178 8 H 0.170686 9 N -0.538633 10 N 0.192374 11 O -0.304372 12 H 0.327214 13 H 0.137546 14 H 0.144059 15 H 0.138469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008009 2 C 0.010480 3 C -0.041984 4 C 0.333894 5 C 0.002940 6 C 0.010078 9 N -0.211419 10 N 0.192374 11 O -0.304372 Electronic spatial extent (au): = 1442.6028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1977 Y= -2.6251 Z= 0.0000 Tot= 3.4236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1535 YY= -54.8087 ZZ= -54.5574 XY= 6.2193 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6864 YY= -2.9688 ZZ= -2.7176 XY= 6.2193 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3423 YYY= -35.4029 ZZZ= 0.0000 XYY= 18.2616 XXY= -1.2689 XXZ= 0.0000 XZZ= -3.3947 YZZ= 13.0056 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.7123 YYYY= -1447.6586 ZZZZ= -52.8324 XXXY= 133.4395 XXXZ= 0.0000 YYYX= 178.9114 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -284.7537 XXZZ= -81.4891 YYZZ= -247.6720 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.6389 N-N= 3.838036377354D+02 E-N=-1.737014117308D+03 KE= 4.119114226350D+02 Symmetry A' KE= 3.980528919508D+02 Symmetry A" KE= 1.385853068421D+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 0.016682383 -0.000000000 0.010813348 2 6 0.022503517 -0.000000000 -0.014490000 3 6 0.001606721 -0.000000000 -0.015344873 4 6 0.027551634 -0.000000000 0.010286707 5 6 -0.014205044 -0.000000000 0.003000854 6 6 0.000660945 -0.000000000 0.028539140 7 1 0.001269610 -0.000000000 0.003333444 8 1 -0.003577343 -0.000000000 0.003480898 9 7 0.012686354 -0.000000000 -0.008961267 10 7 0.010439071 -0.000000000 0.034150354 11 8 -0.082778601 -0.000000000 -0.017944718 12 1 0.001261899 -0.000000000 -0.035564067 13 1 -0.000015526 -0.000000000 -0.002403303 14 1 0.003479536 -0.000000000 -0.000552839 15 1 0.002434842 -0.000000000 0.001656323 ------------------------------------------------------------------- Cartesian Forces: Max 0.082778601 RMS 0.017167110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080660810 RMS 0.019357716 Search for a local minimum. Step number 1 out of a maximum of 77 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 0.00230 0.01292 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23483 0.25000 0.25000 0.30367 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.37230 0.38396 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.80350 RFO step: Lambda=-5.70435037D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.08599127 RMS(Int)= 0.00352654 Iteration 2 RMS(Cart)= 0.00336464 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 ClnCor: largest displacement from symmetrization is 2.80D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02573 0.00000 -0.04301 -0.04302 2.64890 R2 2.69191 -0.02385 0.00000 -0.03985 -0.03986 2.65206 R3 2.05980 -0.00294 0.00000 -0.00574 -0.00574 2.05406 R4 2.69191 -0.02718 0.00000 -0.04536 -0.04537 2.64655 R5 2.05980 -0.00329 0.00000 -0.00643 -0.00643 2.05337 R6 2.69191 -0.02674 0.00000 -0.04455 -0.04454 2.64737 R7 2.05980 -0.00240 0.00000 -0.00470 -0.00470 2.05510 R8 2.69191 -0.02509 0.00000 -0.04177 -0.04176 2.65015 R9 2.87238 -0.06473 0.00000 -0.14217 -0.14217 2.73022 R10 2.69191 -0.02820 0.00000 -0.04701 -0.04701 2.64490 R11 2.05980 -0.00484 0.00000 -0.00946 -0.00946 2.05034 R12 2.05980 -0.00333 0.00000 -0.00652 -0.00652 2.05328 R13 2.83459 -0.07075 0.00000 -0.14719 -0.14719 2.68740 R14 2.02201 -0.03556 0.00000 -0.06562 -0.06562 1.95638 R15 2.37728 -0.08066 0.00000 -0.07426 -0.07426 2.30302 A1 2.09440 -0.00102 0.00000 -0.00288 -0.00290 2.09150 A2 2.09440 0.00028 0.00000 0.00062 0.00063 2.09503 A3 2.09440 0.00073 0.00000 0.00226 0.00226 2.09666 A4 2.09440 0.00138 0.00000 0.00404 0.00403 2.09842 A5 2.09440 0.00061 0.00000 0.00272 0.00273 2.09712 A6 2.09440 -0.00199 0.00000 -0.00676 -0.00675 2.08764 A7 2.09440 -0.00377 0.00000 -0.01044 -0.01044 2.08396 A8 2.09440 0.00187 0.00000 0.00516 0.00516 2.09956 A9 2.09440 0.00190 0.00000 0.00528 0.00528 2.09967 A10 2.09440 0.00611 0.00000 0.01626 0.01628 2.11067 A11 2.09440 -0.00783 0.00000 -0.02047 -0.02048 2.07392 A12 2.09440 0.00173 0.00000 0.00421 0.00420 2.09860 A13 2.09440 -0.00517 0.00000 -0.01427 -0.01426 2.08014 A14 2.09440 0.00132 0.00000 0.00253 0.00252 2.09692 A15 2.09440 0.00385 0.00000 0.01174 0.01174 2.10613 A16 2.09440 0.00247 0.00000 0.00730 0.00729 2.10169 A17 2.09440 0.00007 0.00000 0.00112 0.00113 2.09552 A18 2.09440 -0.00254 0.00000 -0.00842 -0.00842 2.08598 A19 2.09440 -0.00172 0.00000 -0.00490 -0.00490 2.08949 A20 2.09440 0.00213 0.00000 0.00711 0.00711 2.10150 A21 2.09440 -0.00042 0.00000 -0.00221 -0.00221 2.09219 A22 2.09440 -0.06145 0.00000 -0.15855 -0.15855 1.93584 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.080661 0.000450 NO RMS Force 0.019358 0.000300 NO Maximum Displacement 0.481535 0.001800 NO RMS Displacement 0.086544 0.001200 NO Predicted change in Energy=-2.985764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049432 0.000000 0.032734 2 6 0 0.069604 0.000000 1.434324 3 6 0 1.289661 0.000000 2.121960 4 6 0 2.488067 0.000000 1.396408 5 6 0 2.481715 0.000000 -0.005980 6 6 0 1.256673 0.000000 -0.682895 7 1 0 1.245405 0.000000 -1.769387 8 1 0 3.417499 0.000000 -0.555088 9 7 0 3.739511 0.000000 2.118380 10 7 0 4.967358 0.000000 1.400889 11 8 0 5.917346 0.000000 2.164277 12 1 0 3.747212 0.000000 3.153625 13 1 0 1.306547 0.000000 3.209342 14 1 0 -0.861976 0.000000 1.993652 15 1 0 -0.899293 0.000000 -0.497743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401735 0.000000 3 C 2.429616 1.400493 0.000000 4 C 2.794020 2.418760 1.400930 0.000000 5 C 2.432591 2.809404 2.439082 1.402401 0.000000 6 C 1.403408 2.427292 2.805049 2.416574 1.399623 7 H 2.162867 3.412663 3.891599 3.400950 2.153617 8 H 3.418977 3.894375 3.419690 2.161522 1.084993 9 N 4.238703 3.733115 2.449853 1.444769 2.468796 10 N 5.104688 4.897868 3.747719 2.479295 2.856169 11 O 6.243067 5.893124 4.627878 3.514196 4.063689 12 H 4.838753 4.059654 2.665312 2.161772 3.403613 13 H 3.416310 2.163496 1.087513 2.163960 3.423349 14 H 2.162375 1.086596 2.155459 3.402865 3.895998 15 H 1.086961 2.161399 3.413848 3.880981 3.416584 6 7 8 9 10 6 C 0.000000 7 H 1.086551 0.000000 8 H 2.164602 2.488476 0.000000 9 N 3.743211 4.619015 2.692792 0.000000 10 N 4.255742 4.889129 2.495578 1.422111 0.000000 11 O 5.461526 6.107433 3.693804 2.178318 1.218704 12 H 4.574021 5.522235 3.723340 1.035273 2.135612 13 H 3.892556 4.979105 4.315907 2.666367 4.083141 14 H 3.413587 4.312948 4.980962 4.603178 5.859395 15 H 2.163901 2.493353 4.317172 5.325655 6.166230 11 12 13 14 15 11 O 0.000000 12 H 2.385013 0.000000 13 H 4.727751 2.441301 0.000000 14 H 6.781469 4.752910 2.486040 0.000000 15 H 7.317986 5.909526 4.313723 2.491674 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.637094 -0.667695 -0.000000 2 6 0 2.375776 0.709467 -0.000000 3 6 0 1.055502 1.176647 -0.000000 4 6 0 0.000000 0.255496 0.000000 5 6 0 0.247842 -1.124832 -0.000000 6 6 0 1.571181 -1.580593 -0.000000 7 1 0 1.769446 -2.648902 -0.000000 8 1 0 -0.579358 -1.826936 0.000000 9 7 0 -1.357107 0.751093 0.000000 10 7 0 -2.442998 -0.167190 0.000000 11 8 0 -3.510291 0.421134 0.000000 12 1 0 -1.543032 1.769534 0.000000 13 1 0 0.851548 2.244864 -0.000000 14 1 0 3.197076 1.420914 -0.000000 15 1 0 3.663020 -1.026807 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0625955 0.9386712 0.7918516 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 395.6655409668 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.85D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.822124 -0.000000 0.000000 -0.569308 Ang= -69.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.894627915 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0101 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 0.002373273 -0.000000000 0.001968614 2 6 0.005120294 0.000000000 -0.003899732 3 6 -0.003042419 0.000000000 -0.004248318 4 6 0.020868030 -0.000000000 0.013099246 5 6 -0.005963032 0.000000000 -0.003903867 6 6 0.000264252 -0.000000000 0.008201133 7 1 0.000342994 -0.000000000 0.000298681 8 1 -0.001211426 -0.000000000 0.001229323 9 7 -0.001619635 0.000000000 -0.031759915 10 7 -0.024384720 -0.000000000 0.042886703 11 8 -0.000555029 0.000000000 -0.010328933 12 1 0.006638872 0.000000000 -0.013617307 13 1 0.000251790 0.000000000 -0.000320874 14 1 0.000391344 0.000000000 0.000072085 15 1 0.000525411 -0.000000000 0.000323162 ------------------------------------------------------------------- Cartesian Forces: Max 0.042886703 RMS 0.010098426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037960148 RMS 0.006728725 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-02 DEPred=-2.99D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.55D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01301 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15743 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.20811 0.22000 Eigenvalues --- 0.22014 0.23509 0.24016 0.25262 0.31028 Eigenvalues --- 0.34382 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.35103 0.37313 0.38328 0.38600 0.41779 Eigenvalues --- 0.41790 0.41790 0.46603 0.85855 RFO step: Lambda=-1.04431600D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18419. Iteration 1 RMS(Cart)= 0.04268499 RMS(Int)= 0.00109215 Iteration 2 RMS(Cart)= 0.00184871 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64890 -0.00643 -0.00792 -0.01506 -0.02298 2.62591 R2 2.65206 -0.00534 -0.00734 -0.01225 -0.01958 2.63247 R3 2.05406 -0.00062 -0.00106 -0.00153 -0.00259 2.05147 R4 2.64655 -0.00535 -0.00836 -0.01159 -0.01995 2.62660 R5 2.05337 -0.00030 -0.00118 -0.00043 -0.00161 2.05176 R6 2.64737 -0.00261 -0.00820 -0.00377 -0.01198 2.63540 R7 2.05510 -0.00032 -0.00087 -0.00064 -0.00150 2.05360 R8 2.65015 -0.00166 -0.00769 -0.00130 -0.00899 2.64116 R9 2.73022 -0.02366 -0.02619 -0.07452 -0.10070 2.62952 R10 2.64490 -0.00591 -0.00866 -0.01297 -0.02163 2.62328 R11 2.05034 -0.00167 -0.00174 -0.00467 -0.00641 2.04393 R12 2.05328 -0.00030 -0.00120 -0.00043 -0.00163 2.05165 R13 2.68740 -0.03796 -0.02711 -0.12014 -0.14725 2.54015 R14 1.95638 -0.01357 -0.01209 -0.03656 -0.04865 1.90774 R15 2.30302 -0.00690 -0.01368 -0.00782 -0.02149 2.28152 A1 2.09150 -0.00108 -0.00053 -0.00667 -0.00720 2.08430 A2 2.09503 0.00051 0.00012 0.00332 0.00343 2.09846 A3 2.09666 0.00057 0.00042 0.00335 0.00376 2.10042 A4 2.09842 0.00078 0.00074 0.00239 0.00313 2.10155 A5 2.09712 -0.00012 0.00050 -0.00027 0.00023 2.09736 A6 2.08764 -0.00066 -0.00124 -0.00212 -0.00336 2.08428 A7 2.08396 0.00111 -0.00192 0.00745 0.00552 2.08948 A8 2.09956 -0.00029 0.00095 -0.00189 -0.00094 2.09862 A9 2.09967 -0.00082 0.00097 -0.00556 -0.00458 2.09509 A10 2.11067 -0.00251 0.00300 -0.01250 -0.00950 2.10117 A11 2.07392 -0.00258 -0.00377 -0.00959 -0.01336 2.06056 A12 2.09860 0.00509 0.00077 0.02208 0.02286 2.12146 A13 2.08014 -0.00038 -0.00263 0.00056 -0.00207 2.07807 A14 2.09692 -0.00027 0.00046 -0.00254 -0.00208 2.09484 A15 2.10613 0.00065 0.00216 0.00198 0.00414 2.11028 A16 2.10169 0.00208 0.00134 0.00876 0.01011 2.11180 A17 2.09552 -0.00069 0.00021 -0.00291 -0.00271 2.09282 A18 2.08598 -0.00139 -0.00155 -0.00585 -0.00741 2.07857 A19 2.08949 0.01160 -0.00090 0.06004 0.05914 2.14863 A20 2.10150 0.00079 0.00131 0.01466 0.01597 2.11747 A21 2.09219 -0.01239 -0.00041 -0.07470 -0.07511 2.01708 A22 1.93584 0.01774 -0.02920 0.10004 0.07083 2.00667 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037960 0.000450 NO RMS Force 0.006729 0.000300 NO Maximum Displacement 0.142227 0.001800 NO RMS Displacement 0.042836 0.001200 NO Predicted change in Energy=-6.869992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061244 0.000000 0.047121 2 6 0 0.102638 -0.000000 1.436076 3 6 0 1.321778 -0.000000 2.103621 4 6 0 2.509862 -0.000000 1.373318 5 6 0 2.480819 0.000000 -0.024022 6 6 0 1.253700 0.000000 -0.673033 7 1 0 1.230597 0.000000 -1.758475 8 1 0 3.405825 0.000000 -0.584583 9 7 0 3.710526 -0.000000 2.076612 10 7 0 4.913147 0.000000 1.476153 11 8 0 5.858099 -0.000000 2.227624 12 1 0 3.727481 -0.000000 3.086001 13 1 0 1.350962 -0.000000 3.189947 14 1 0 -0.819360 -0.000000 2.009449 15 1 0 -0.892558 0.000000 -0.471308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389572 0.000000 3 C 2.412082 1.389935 0.000000 4 C 2.784695 2.408042 1.394592 0.000000 5 C 2.420621 2.790633 2.422858 1.397642 0.000000 6 C 1.393044 2.402767 2.777489 2.401144 1.388177 7 H 2.151176 3.387838 3.863172 3.382993 2.138079 8 H 3.403714 3.872223 3.401425 2.153166 1.081602 9 N 4.175654 3.664306 2.388900 1.391480 2.434100 10 N 5.057973 4.810676 3.645771 2.405484 2.857751 11 O 6.193393 5.809637 4.538015 3.455507 4.059055 12 H 4.761941 3.982679 2.598552 2.101399 3.350583 13 H 3.397165 2.152760 1.086718 2.154806 3.406784 14 H 2.150860 1.085743 2.143209 3.389452 3.876363 15 H 1.085591 2.151402 3.396108 3.870285 3.402902 6 7 8 9 10 6 C 0.000000 7 H 1.085687 0.000000 8 H 2.153942 2.471768 0.000000 9 N 3.687348 4.567049 2.678582 0.000000 10 N 4.243884 4.901427 2.553165 1.344191 0.000000 11 O 5.441902 6.107598 3.731241 2.152876 1.207329 12 H 4.499991 5.450079 3.684650 1.009531 1.999354 13 H 3.864204 4.949885 4.297620 2.609033 3.953005 14 H 3.390176 4.289473 4.957943 4.530384 5.757260 15 H 2.155718 2.482859 4.299876 5.261205 6.123628 11 12 13 14 15 11 O 0.000000 12 H 2.297030 0.000000 13 H 4.608725 2.378790 0.000000 14 H 6.681023 4.672550 2.470602 0.000000 15 H 7.270186 5.830884 4.293969 2.481837 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534588 -0.931762 -0.000000 2 6 0 2.397097 0.450992 -0.000000 3 6 0 1.134652 1.032499 -0.000000 4 6 0 -0.000000 0.221665 -0.000000 5 6 0 0.125750 -1.170309 -0.000000 6 6 0 1.394871 -1.732773 -0.000000 7 1 0 1.493094 -2.814008 -0.000000 8 1 0 -0.758212 -1.793587 0.000000 9 7 0 -1.246489 0.840115 0.000000 10 7 0 -2.404636 0.157806 0.000000 11 8 0 -3.399365 0.842028 0.000000 12 1 0 -1.333312 1.845905 0.000000 13 1 0 1.030301 2.114195 -0.000000 14 1 0 3.277171 1.086844 -0.000000 15 1 0 3.522005 -1.382887 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2261483 0.9589193 0.8102506 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.9495776955 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.56D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998445 -0.000000 0.000000 0.055741 Ang= 6.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.899397483 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0090 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 -0.003890084 0.000000000 -0.002605601 2 6 -0.003298351 0.000000000 0.002947960 3 6 -0.002315774 0.000000000 0.003004888 4 6 -0.003284960 0.000000000 -0.002573090 5 6 0.000955398 -0.000000000 -0.002727926 6 6 0.000028626 0.000000000 -0.003775702 7 1 0.000131707 -0.000000000 -0.000675713 8 1 0.001251682 -0.000000000 -0.000014572 9 7 0.013431610 -0.000000000 -0.000028889 10 7 -0.015484253 0.000000000 -0.023469496 11 8 0.013173716 -0.000000000 0.018244140 12 1 -0.000336467 -0.000000000 0.010962905 13 1 0.000209368 -0.000000000 0.000500036 14 1 -0.000351000 0.000000000 0.000483597 15 1 -0.000221217 0.000000000 -0.000272537 ------------------------------------------------------------------- Cartesian Forces: Max 0.023469496 RMS 0.006139858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021666084 RMS 0.004023894 Search for a local minimum. Step number 3 out of a maximum of 77 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= -4.77D-03 DEPred=-6.87D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8577D-01 Trust test= 6.94D-01 RLast= 2.29D-01 DXMaxT set to 6.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01296 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15749 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16031 0.20688 0.22000 Eigenvalues --- 0.22011 0.23359 0.24908 0.27354 0.32115 Eigenvalues --- 0.34792 0.34812 0.34813 0.34813 0.34837 Eigenvalues --- 0.36216 0.38261 0.38553 0.39840 0.41770 Eigenvalues --- 0.41790 0.41824 0.47385 0.94691 RFO step: Lambda=-1.07678995D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20649. Iteration 1 RMS(Cart)= 0.01475436 RMS(Int)= 0.00022892 Iteration 2 RMS(Cart)= 0.00026384 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000135 ClnCor: largest displacement from symmetrization is 4.20D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62591 0.00515 0.00475 0.00379 0.00854 2.63445 R2 2.63247 0.00452 0.00404 0.00344 0.00748 2.63995 R3 2.05147 0.00032 0.00053 0.00004 0.00057 2.05204 R4 2.62660 0.00420 0.00412 0.00280 0.00692 2.63352 R5 2.05176 0.00055 0.00033 0.00080 0.00113 2.05289 R6 2.63540 0.00601 0.00247 0.00821 0.01068 2.64608 R7 2.05360 0.00051 0.00031 0.00073 0.00104 2.05464 R8 2.64116 0.00495 0.00186 0.00694 0.00880 2.64996 R9 2.62952 0.01219 0.02079 0.00403 0.02483 2.65434 R10 2.62328 0.00434 0.00447 0.00255 0.00702 2.63029 R11 2.04393 0.00108 0.00132 0.00073 0.00206 2.04599 R12 2.05165 0.00067 0.00034 0.00106 0.00140 2.05305 R13 2.54015 0.00027 0.03040 -0.03847 -0.00806 2.53209 R14 1.90774 0.01096 0.01004 0.01041 0.02045 1.92819 R15 2.28152 0.02167 0.00444 0.01642 0.02086 2.30238 A1 2.08430 -0.00023 0.00149 -0.00300 -0.00152 2.08278 A2 2.09846 0.00025 -0.00071 0.00210 0.00139 2.09985 A3 2.10042 -0.00002 -0.00078 0.00091 0.00013 2.10055 A4 2.10155 -0.00009 -0.00065 0.00059 -0.00006 2.10150 A5 2.09736 0.00027 -0.00005 0.00149 0.00144 2.09880 A6 2.08428 -0.00019 0.00069 -0.00208 -0.00139 2.08289 A7 2.08948 0.00081 -0.00114 0.00424 0.00310 2.09258 A8 2.09862 -0.00020 0.00019 -0.00061 -0.00042 2.09820 A9 2.09509 -0.00060 0.00095 -0.00363 -0.00269 2.09240 A10 2.10117 -0.00152 0.00196 -0.00714 -0.00517 2.09600 A11 2.06056 0.00127 0.00276 0.00016 0.00292 2.06348 A12 2.12146 0.00025 -0.00472 0.00697 0.00225 2.12371 A13 2.07807 0.00093 0.00043 0.00233 0.00275 2.08082 A14 2.09484 -0.00112 0.00043 -0.00537 -0.00494 2.08990 A15 2.11028 0.00018 -0.00086 0.00304 0.00218 2.11246 A16 2.11180 0.00010 -0.00209 0.00298 0.00089 2.11269 A17 2.09282 0.00010 0.00056 0.00005 0.00061 2.09343 A18 2.07857 -0.00020 0.00153 -0.00303 -0.00150 2.07707 A19 2.14863 -0.00009 -0.01221 0.01577 0.00356 2.15219 A20 2.11747 -0.00045 -0.00330 0.00304 -0.00026 2.11721 A21 2.01708 0.00054 0.01551 -0.01881 -0.00330 2.01378 A22 2.00667 -0.01387 -0.01463 -0.02647 -0.04109 1.96558 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021666 0.000450 NO RMS Force 0.004024 0.000300 NO Maximum Displacement 0.082340 0.001800 NO RMS Displacement 0.014845 0.001200 NO Predicted change in Energy=-9.367403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050602 0.000000 0.043764 2 6 0 0.097390 0.000000 1.437068 3 6 0 1.322298 0.000000 2.101684 4 6 0 2.514663 -0.000000 1.367551 5 6 0 2.477255 0.000000 -0.034250 6 6 0 1.244815 0.000000 -0.681127 7 1 0 1.219914 0.000000 -1.767269 8 1 0 3.402652 -0.000000 -0.596263 9 7 0 3.729244 -0.000000 2.073059 10 7 0 4.927995 -0.000000 1.474400 11 8 0 5.849699 -0.000000 2.271197 12 1 0 3.749839 -0.000000 3.093205 13 1 0 1.355208 0.000000 3.188453 14 1 0 -0.822112 0.000000 2.015562 15 1 0 -0.904700 0.000000 -0.472533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394090 0.000000 3 C 2.419142 1.393597 0.000000 4 C 2.797143 2.418272 1.400245 0.000000 5 C 2.427908 2.797952 2.428197 1.402300 0.000000 6 C 1.397001 2.409011 2.783890 2.410311 1.391891 7 H 2.155721 3.395267 3.870307 3.391677 2.141089 8 H 3.412606 3.880618 3.406875 2.155248 1.082690 9 N 4.201243 3.687119 2.407116 1.404617 2.451168 10 N 5.082881 4.830749 3.659855 2.415696 2.877872 11 O 6.212164 5.812472 4.530573 3.455292 4.085151 12 H 4.794106 4.010383 2.622226 2.122155 3.376454 13 H 3.404566 2.156260 1.087267 2.158708 3.412449 14 H 2.156297 1.086342 2.146139 3.399115 3.884270 15 H 1.085893 2.156562 3.403838 3.883033 3.410237 6 7 8 9 10 6 C 0.000000 7 H 1.086427 0.000000 8 H 2.159506 2.477014 0.000000 9 N 3.709168 4.587467 2.689228 0.000000 10 N 4.267565 4.925270 2.571831 1.339924 0.000000 11 O 5.470025 6.143624 3.769664 2.129692 1.218369 12 H 4.529982 5.479483 3.705768 1.020354 2.002144 13 H 3.871155 4.957569 4.303034 2.623003 3.962674 14 H 3.397693 4.298800 4.966917 4.551719 5.775516 15 H 2.159612 2.488036 4.309128 5.287104 6.149055 11 12 13 14 15 11 O 0.000000 12 H 2.255019 0.000000 13 H 4.587134 2.396524 0.000000 14 H 6.676706 4.697239 2.473136 0.000000 15 H 7.290401 5.863380 4.302326 2.489465 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528858 -0.981763 0.000000 2 6 0 2.410503 0.407293 0.000000 3 6 0 1.153047 1.008059 0.000000 4 6 0 0.000000 0.213598 0.000000 5 6 0 0.109423 -1.184427 -0.000000 6 6 0 1.373490 -1.767090 -0.000000 7 1 0 1.454195 -2.850515 -0.000000 8 1 0 -0.785857 -1.793271 -0.000000 9 7 0 -1.249244 0.855732 -0.000000 10 7 0 -2.415634 0.196238 -0.000000 11 8 0 -3.377082 0.944597 -0.000000 12 1 0 -1.322257 1.873471 0.000000 13 1 0 1.064310 2.091699 0.000000 14 1 0 3.299049 1.032293 0.000000 15 1 0 3.509438 -1.448266 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2062907 0.9518246 0.8047065 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.6400218796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.67D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 0.000000 0.000000 0.010168 Ang= 1.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.900313550 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 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 -0.000231783 0.000000000 -0.000350779 2 6 -0.000291760 0.000000000 0.000684403 3 6 0.000072253 0.000000000 0.000258023 4 6 -0.001893817 0.000000000 -0.000347773 5 6 0.000247447 -0.000000000 0.000552676 6 6 0.000004328 -0.000000000 -0.000767893 7 1 0.000065196 -0.000000000 -0.000081715 8 1 0.000487417 -0.000000000 -0.000183037 9 7 -0.002203546 0.000000000 -0.002373310 10 7 -0.006034501 0.000000000 -0.003599688 11 8 0.009639488 -0.000000000 0.004768483 12 1 0.000057433 0.000000000 0.001276149 13 1 0.000018767 0.000000000 0.000117816 14 1 0.000025276 0.000000000 0.000109686 15 1 0.000037801 -0.000000000 -0.000063041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009639488 RMS 0.002016220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010410702 RMS 0.001550455 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.16D-04 DEPred=-9.37D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.1533D+00 1.8443D-01 Trust test= 9.78D-01 RLast= 6.15D-02 DXMaxT set to 6.86D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01293 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15651 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16038 0.21030 0.22001 Eigenvalues --- 0.22008 0.23618 0.24996 0.27624 0.32140 Eigenvalues --- 0.34801 0.34812 0.34813 0.34813 0.34841 Eigenvalues --- 0.37598 0.38272 0.38575 0.41738 0.41782 Eigenvalues --- 0.41789 0.47020 0.50060 0.79168 RFO step: Lambda=-2.24233882D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00844. Iteration 1 RMS(Cart)= 0.00486992 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.98D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 0.00097 0.00007 0.00208 0.00215 2.63659 R2 2.63995 0.00057 0.00006 0.00108 0.00115 2.64110 R3 2.05204 -0.00000 0.00000 -0.00011 -0.00010 2.05194 R4 2.63352 0.00020 0.00006 -0.00004 0.00002 2.63353 R5 2.05289 0.00004 0.00001 -0.00001 -0.00000 2.05289 R6 2.64608 0.00014 0.00009 -0.00015 -0.00006 2.64602 R7 2.05464 0.00012 0.00001 0.00027 0.00028 2.05492 R8 2.64996 -0.00009 0.00007 -0.00084 -0.00077 2.64920 R9 2.65434 0.00130 0.00021 0.00358 0.00379 2.65813 R10 2.63029 0.00036 0.00006 0.00030 0.00036 2.63065 R11 2.04599 0.00051 0.00002 0.00139 0.00141 2.04740 R12 2.05305 0.00008 0.00001 0.00013 0.00014 2.05319 R13 2.53209 0.00270 -0.00007 0.00593 0.00587 2.53796 R14 1.92819 0.00128 0.00017 0.00403 0.00420 1.93239 R15 2.30238 0.01041 0.00018 0.01211 0.01228 2.31467 A1 2.08278 0.00014 -0.00001 0.00082 0.00081 2.08359 A2 2.09985 0.00001 0.00001 0.00005 0.00006 2.09991 A3 2.10055 -0.00014 0.00000 -0.00087 -0.00087 2.09969 A4 2.10150 -0.00013 -0.00000 -0.00030 -0.00030 2.10119 A5 2.09880 0.00018 0.00001 0.00111 0.00112 2.09992 A6 2.08289 -0.00004 -0.00001 -0.00081 -0.00082 2.08207 A7 2.09258 -0.00022 0.00003 -0.00136 -0.00134 2.09124 A8 2.09820 0.00012 -0.00000 0.00081 0.00081 2.09901 A9 2.09240 0.00009 -0.00002 0.00055 0.00053 2.09293 A10 2.09600 0.00049 -0.00004 0.00230 0.00226 2.09825 A11 2.06348 0.00042 0.00002 0.00144 0.00147 2.06495 A12 2.12371 -0.00091 0.00002 -0.00374 -0.00372 2.11998 A13 2.08082 0.00003 0.00002 -0.00031 -0.00029 2.08054 A14 2.08990 -0.00012 -0.00004 -0.00088 -0.00092 2.08898 A15 2.11246 0.00008 0.00002 0.00119 0.00121 2.11366 A16 2.11269 -0.00032 0.00001 -0.00114 -0.00114 2.11155 A17 2.09343 0.00023 0.00001 0.00124 0.00125 2.09467 A18 2.07707 0.00009 -0.00001 -0.00010 -0.00011 2.07696 A19 2.15219 0.00032 0.00003 -0.00058 -0.00055 2.15164 A20 2.11721 -0.00013 -0.00000 -0.00075 -0.00075 2.11646 A21 2.01378 -0.00019 -0.00003 0.00133 0.00131 2.01509 A22 1.96558 0.00621 -0.00035 0.01002 0.00968 1.97526 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010411 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.027694 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-1.122213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050039 0.000000 0.042568 2 6 0 0.094464 0.000000 1.437087 3 6 0 1.318437 0.000000 2.103442 4 6 0 2.510834 0.000000 1.369422 5 6 0 2.476711 -0.000000 -0.032057 6 6 0 1.245432 0.000000 -0.681547 7 1 0 1.222874 0.000000 -1.767813 8 1 0 3.404570 -0.000000 -0.591439 9 7 0 3.728129 -0.000000 2.074250 10 7 0 4.928491 -0.000000 1.471874 11 8 0 5.864354 -0.000000 2.262105 12 1 0 3.749418 -0.000000 3.096606 13 1 0 1.350687 0.000000 3.190378 14 1 0 -0.825385 0.000000 2.015028 15 1 0 -0.904294 0.000000 -0.475404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395226 0.000000 3 C 2.419924 1.393606 0.000000 4 C 2.795720 2.417317 1.400213 0.000000 5 C 2.427819 2.798836 2.429394 1.401894 0.000000 6 C 1.397608 2.411086 2.785946 2.409920 1.392079 7 H 2.157087 3.397748 3.872435 3.391325 2.141251 8 H 3.413920 3.882231 3.407981 2.154934 1.083435 9 N 4.201913 3.689105 2.409869 1.406623 2.450015 10 N 5.083524 4.834152 3.664883 2.419827 2.876288 11 O 6.223553 5.828575 4.548685 3.470300 4.091370 12 H 4.797140 4.014061 2.626032 2.125383 3.377619 13 H 3.405935 2.156879 1.087414 2.159126 3.413505 14 H 2.158000 1.086342 2.145644 3.398111 3.885150 15 H 1.085839 2.157577 3.404552 3.881556 3.409948 6 7 8 9 10 6 C 0.000000 7 H 1.086501 0.000000 8 H 2.161018 2.478640 0.000000 9 N 3.709204 4.586693 2.685253 0.000000 10 N 4.266397 4.922111 2.565072 1.343028 0.000000 11 O 5.477182 6.146835 3.767393 2.144469 1.224869 12 H 4.532591 5.481423 3.704132 1.022578 2.007478 13 H 3.873355 4.959838 4.303554 2.626399 3.969123 14 H 3.399970 4.301773 4.968520 4.553899 5.779455 15 H 2.159587 2.489008 4.310426 5.287728 6.149249 11 12 13 14 15 11 O 0.000000 12 H 2.273620 0.000000 13 H 4.608132 2.400563 0.000000 14 H 6.694300 4.700918 2.473203 0.000000 15 H 7.301270 5.866539 4.303823 2.491682 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549394 -0.930920 0.000000 2 6 0 2.405341 0.456849 0.000000 3 6 0 1.136843 1.033955 0.000000 4 6 0 0.000000 0.216530 0.000000 5 6 0 0.134275 -1.178918 -0.000000 6 6 0 1.408854 -1.738680 0.000000 7 1 0 1.509048 -2.820551 0.000000 8 1 0 -0.751199 -1.803232 -0.000000 9 7 0 -1.264589 0.832487 -0.000000 10 7 0 -2.418793 0.145801 -0.000000 11 8 0 -3.408779 0.867071 -0.000000 12 1 0 -1.358946 1.850703 -0.000000 13 1 0 1.026934 2.115801 0.000000 14 1 0 3.281498 1.099101 0.000000 15 1 0 3.538330 -1.379309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1975400 0.9492369 0.8026478 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1494890029 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.69D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999944 -0.000000 -0.000000 -0.010542 Ang= -1.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -416.900410494 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0094 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 0.000084652 -0.000000000 0.000117214 2 6 -0.000169968 0.000000000 -0.000145750 3 6 0.000307620 -0.000000000 0.000179573 4 6 -0.000091106 0.000000000 0.000084316 5 6 0.000280527 -0.000000000 0.000048133 6 6 -0.000156687 0.000000000 -0.000228971 7 1 -0.000061442 0.000000000 0.000003884 8 1 -0.000037805 0.000000000 0.000033498 9 7 0.001891445 -0.000000000 -0.000141241 10 7 -0.001312644 0.000000000 0.000732635 11 8 -0.000626283 0.000000000 -0.000127133 12 1 -0.000041816 -0.000000000 -0.000484115 13 1 0.000006401 -0.000000000 -0.000019323 14 1 -0.000039242 0.000000000 -0.000044962 15 1 -0.000033653 0.000000000 -0.000007758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891445 RMS 0.000391142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003427 RMS 0.000280552 Search for a local minimum. Step number 5 out of a maximum of 77 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 5 DE= -9.69D-05 DEPred=-1.12D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.1533D+00 5.6504D-02 Trust test= 8.64D-01 RLast= 1.88D-02 DXMaxT set to 6.86D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01294 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15555 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16066 0.20961 0.21954 Eigenvalues --- 0.22003 0.23606 0.24854 0.26656 0.31859 Eigenvalues --- 0.34807 0.34813 0.34813 0.34824 0.34838 Eigenvalues --- 0.38248 0.38448 0.38827 0.41753 0.41787 Eigenvalues --- 0.41949 0.46743 0.48893 0.84377 RFO step: Lambda=-1.07631983D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11251. Iteration 1 RMS(Cart)= 0.00115816 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.52D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 -0.00005 -0.00024 0.00028 0.00004 2.63663 R2 2.64110 0.00000 -0.00013 0.00022 0.00009 2.64119 R3 2.05194 0.00003 0.00001 0.00006 0.00007 2.05201 R4 2.63353 0.00023 -0.00000 0.00048 0.00048 2.63401 R5 2.05289 0.00001 0.00000 0.00004 0.00004 2.05293 R6 2.64602 -0.00009 0.00001 -0.00012 -0.00011 2.64591 R7 2.05492 -0.00002 -0.00003 0.00002 -0.00001 2.05490 R8 2.64920 0.00008 0.00009 0.00014 0.00022 2.64942 R9 2.65813 -0.00009 -0.00043 0.00015 -0.00028 2.65785 R10 2.63065 0.00024 -0.00004 0.00058 0.00054 2.63119 R11 2.04740 -0.00005 -0.00016 0.00014 -0.00002 2.04738 R12 2.05319 -0.00000 -0.00002 0.00004 0.00002 2.05321 R13 2.53796 -0.00200 -0.00066 -0.00576 -0.00642 2.53154 R14 1.93239 -0.00049 -0.00047 -0.00044 -0.00092 1.93147 R15 2.31467 -0.00056 -0.00138 0.00210 0.00072 2.31538 A1 2.08359 0.00008 -0.00009 0.00040 0.00031 2.08390 A2 2.09991 -0.00005 -0.00001 -0.00016 -0.00016 2.09975 A3 2.09969 -0.00003 0.00010 -0.00024 -0.00015 2.09954 A4 2.10119 0.00002 0.00003 -0.00000 0.00003 2.10123 A5 2.09992 -0.00007 -0.00013 -0.00014 -0.00027 2.09965 A6 2.08207 0.00005 0.00009 0.00014 0.00023 2.08231 A7 2.09124 -0.00007 0.00015 -0.00043 -0.00028 2.09096 A8 2.09901 0.00004 -0.00009 0.00032 0.00023 2.09924 A9 2.09293 0.00003 -0.00006 0.00011 0.00005 2.09298 A10 2.09825 0.00008 -0.00025 0.00056 0.00030 2.09856 A11 2.06495 -0.00004 -0.00017 0.00011 -0.00006 2.06489 A12 2.11998 -0.00004 0.00042 -0.00066 -0.00024 2.11974 A13 2.08054 -0.00002 0.00003 -0.00004 -0.00001 2.08053 A14 2.08898 0.00000 0.00010 -0.00029 -0.00019 2.08879 A15 2.11366 0.00002 -0.00014 0.00033 0.00020 2.11386 A16 2.11155 -0.00009 0.00013 -0.00048 -0.00036 2.11120 A17 2.09467 -0.00002 -0.00014 0.00002 -0.00012 2.09455 A18 2.07696 0.00011 0.00001 0.00046 0.00048 2.07743 A19 2.15164 -0.00007 0.00006 0.00037 0.00043 2.15207 A20 2.11646 0.00000 0.00008 -0.00002 0.00006 2.11652 A21 2.01509 0.00006 -0.00015 -0.00035 -0.00049 2.01459 A22 1.97526 -0.00071 -0.00109 0.00041 -0.00068 1.97458 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.005168 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-6.876051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050310 0.000000 0.042750 2 6 0 0.094955 0.000000 1.437282 3 6 0 1.319233 0.000000 2.103608 4 6 0 2.511281 0.000000 1.369132 5 6 0 2.477008 -0.000000 -0.032461 6 6 0 1.245406 0.000000 -0.681949 7 1 0 1.222211 0.000000 -1.768214 8 1 0 3.404909 -0.000000 -0.591759 9 7 0 3.728695 -0.000000 2.073461 10 7 0 4.926070 -0.000000 1.472707 11 8 0 5.861619 -0.000000 2.263898 12 1 0 3.750392 -0.000000 3.095323 13 1 0 1.351870 0.000000 3.190525 14 1 0 -0.824975 0.000000 2.015133 15 1 0 -0.904222 0.000000 -0.474936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395247 0.000000 3 C 2.420186 1.393860 0.000000 4 C 2.795652 2.417287 1.400155 0.000000 5 C 2.427863 2.798986 2.429657 1.402012 0.000000 6 C 1.397656 2.411364 2.786535 2.410264 1.392364 7 H 2.157068 3.397928 3.873037 3.391849 2.141811 8 H 3.414079 3.882371 3.408085 2.154916 1.083427 9 N 4.201702 3.689009 2.409651 1.406476 2.449821 10 N 5.081124 4.831245 3.661600 2.417009 2.874620 11 O 6.221319 5.825608 4.545214 3.467762 4.090093 12 H 4.796750 4.013891 2.625649 2.124883 3.377060 13 H 3.406252 2.157243 1.087407 2.159098 3.413733 14 H 2.157874 1.086362 2.146033 3.398224 3.885323 15 H 1.085877 2.157529 3.404796 3.881526 3.410058 6 7 8 9 10 6 C 0.000000 7 H 1.086513 0.000000 8 H 2.161386 2.479559 0.000000 9 N 3.709313 4.587039 2.684815 0.000000 10 N 4.264954 4.921600 2.564362 1.339632 0.000000 11 O 5.476079 6.146709 3.766988 2.141409 1.225249 12 H 4.532409 5.481395 3.703232 1.022092 2.003771 13 H 3.873937 4.960434 4.303561 2.626238 3.965577 14 H 3.400107 4.301708 4.968682 4.554044 5.776569 15 H 2.159572 2.488832 4.310714 5.287555 6.147001 11 12 13 14 15 11 O 0.000000 12 H 2.269041 0.000000 13 H 4.603963 2.400410 0.000000 14 H 6.691221 4.701148 2.473905 0.000000 15 H 7.299165 5.866189 4.304132 2.491330 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545761 -0.939291 -0.000000 2 6 0 2.406040 0.448942 -0.000000 3 6 0 1.139139 1.030155 -0.000000 4 6 0 -0.000000 0.216033 0.000000 5 6 0 0.129855 -1.179953 -0.000000 6 6 0 1.402914 -1.743867 -0.000000 7 1 0 1.500194 -2.826016 -0.000000 8 1 0 -0.757709 -1.801277 0.000000 9 7 0 -1.262646 0.835628 0.000000 10 7 0 -2.416227 0.154553 0.000000 11 8 0 -3.403595 0.880045 0.000000 12 1 0 -1.354037 1.853626 0.000000 13 1 0 1.032394 2.112310 -0.000000 14 1 0 3.284386 1.088233 -0.000000 15 1 0 3.533399 -1.390621 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1983876 0.9499650 0.8031885 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2566912121 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.69D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 0.001737 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -416.900416635 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0094 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 0.000084175 -0.000000000 0.000103698 2 6 -0.000027563 0.000000000 -0.000075767 3 6 0.000131848 -0.000000000 0.000022192 4 6 -0.000348297 0.000000000 -0.000161364 5 6 0.000063050 -0.000000000 0.000021516 6 6 0.000009122 -0.000000000 -0.000021462 7 1 -0.000019635 0.000000000 0.000023520 8 1 -0.000041517 0.000000000 0.000020357 9 7 0.000082388 -0.000000000 0.000254100 10 7 0.000334323 -0.000000000 -0.000028836 11 8 -0.000126451 0.000000000 -0.000130731 12 1 -0.000108074 0.000000000 0.000015719 13 1 -0.000010857 0.000000000 -0.000019223 14 1 -0.000006683 -0.000000000 -0.000029449 15 1 -0.000015829 0.000000000 0.000005730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348297 RMS 0.000097556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258392 RMS 0.000056859 Search for a local minimum. Step number 6 out of a maximum of 77 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= -6.14D-06 DEPred=-6.88D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-03 DXNew= 1.1533D+00 2.0156D-02 Trust test= 8.93D-01 RLast= 6.72D-03 DXMaxT set to 6.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.01294 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15820 0.15933 0.16000 Eigenvalues --- 0.16000 0.16002 0.16093 0.21541 0.21794 Eigenvalues --- 0.22005 0.23140 0.25000 0.28864 0.33094 Eigenvalues --- 0.34808 0.34811 0.34813 0.34813 0.34857 Eigenvalues --- 0.38257 0.38444 0.40299 0.41621 0.41789 Eigenvalues --- 0.41924 0.47758 0.49077 0.83012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-6.90266989D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87803 0.12197 Iteration 1 RMS(Cart)= 0.00024966 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63663 -0.00011 -0.00000 -0.00023 -0.00024 2.63640 R2 2.64119 -0.00003 -0.00001 -0.00005 -0.00006 2.64112 R3 2.05201 0.00001 -0.00001 0.00004 0.00003 2.05204 R4 2.63401 0.00000 -0.00006 0.00010 0.00004 2.63405 R5 2.05293 -0.00001 -0.00000 -0.00002 -0.00002 2.05290 R6 2.64591 -0.00010 0.00001 -0.00022 -0.00021 2.64570 R7 2.05490 -0.00002 0.00000 -0.00005 -0.00005 2.05485 R8 2.64942 -0.00005 -0.00003 -0.00006 -0.00009 2.64933 R9 2.65785 0.00021 0.00003 0.00060 0.00063 2.65849 R10 2.63119 -0.00003 -0.00007 0.00004 -0.00003 2.63116 R11 2.04738 -0.00005 0.00000 -0.00013 -0.00013 2.04725 R12 2.05321 -0.00002 -0.00000 -0.00006 -0.00006 2.05315 R13 2.53154 0.00026 0.00078 -0.00002 0.00077 2.53230 R14 1.93147 0.00001 0.00011 -0.00016 -0.00004 1.93143 R15 2.31538 -0.00018 -0.00009 -0.00030 -0.00038 2.31500 A1 2.08390 0.00004 -0.00004 0.00022 0.00018 2.08408 A2 2.09975 -0.00003 0.00002 -0.00019 -0.00017 2.09957 A3 2.09954 -0.00001 0.00002 -0.00002 -0.00001 2.09953 A4 2.10123 -0.00001 -0.00000 -0.00005 -0.00005 2.10117 A5 2.09965 -0.00002 0.00003 -0.00019 -0.00016 2.09950 A6 2.08231 0.00003 -0.00003 0.00024 0.00021 2.08252 A7 2.09096 -0.00003 0.00003 -0.00017 -0.00013 2.09083 A8 2.09924 0.00001 -0.00003 0.00003 0.00001 2.09925 A9 2.09298 0.00003 -0.00001 0.00014 0.00013 2.09311 A10 2.09856 0.00006 -0.00004 0.00027 0.00023 2.09878 A11 2.06489 -0.00005 0.00001 -0.00020 -0.00019 2.06470 A12 2.11974 -0.00001 0.00003 -0.00007 -0.00004 2.11970 A13 2.08053 -0.00003 0.00000 -0.00012 -0.00012 2.08042 A14 2.08879 0.00002 0.00002 0.00009 0.00011 2.08891 A15 2.11386 0.00001 -0.00002 0.00003 0.00000 2.11386 A16 2.11120 -0.00003 0.00004 -0.00015 -0.00010 2.11109 A17 2.09455 -0.00001 0.00001 -0.00010 -0.00009 2.09447 A18 2.07743 0.00003 -0.00006 0.00025 0.00019 2.07763 A19 2.15207 -0.00005 -0.00005 -0.00022 -0.00027 2.15180 A20 2.11652 -0.00008 -0.00001 -0.00048 -0.00049 2.11603 A21 2.01459 0.00013 0.00006 0.00070 0.00076 2.01535 A22 1.97458 0.00004 0.00008 0.00002 0.00011 1.97468 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-3.451342D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3977 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.402 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4065 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3924 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3396 -DE/DX = 0.0003 ! ! R14 R(9,12) 1.0221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2252 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 119.3987 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3066 -DE/DX = 0.0 ! ! A3 A(6,1,15) 120.2947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3914 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3012 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.3075 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8032 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.2777 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9192 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2384 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 118.3096 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 121.4521 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2058 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.679 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.1153 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9627 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0091 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0282 -DE/DX = 0.0 ! ! A19 A(4,9,10) 123.3046 -DE/DX = 0.0 ! ! A20 A(4,9,12) 121.2677 -DE/DX = -0.0001 ! ! A21 A(10,9,12) 115.4277 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 113.1349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 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(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 180.0 -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 ! ! D29 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050310 0.000000 0.042750 2 6 0 0.094955 0.000000 1.437282 3 6 0 1.319233 0.000000 2.103608 4 6 0 2.511281 0.000000 1.369132 5 6 0 2.477008 -0.000000 -0.032461 6 6 0 1.245406 0.000000 -0.681949 7 1 0 1.222211 0.000000 -1.768214 8 1 0 3.404909 -0.000000 -0.591759 9 7 0 3.728695 -0.000000 2.073461 10 7 0 4.926070 -0.000000 1.472707 11 8 0 5.861619 -0.000000 2.263898 12 1 0 3.750392 -0.000000 3.095323 13 1 0 1.351870 0.000000 3.190525 14 1 0 -0.824975 0.000000 2.015133 15 1 0 -0.904222 0.000000 -0.474936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395247 0.000000 3 C 2.420186 1.393860 0.000000 4 C 2.795652 2.417287 1.400155 0.000000 5 C 2.427863 2.798986 2.429657 1.402012 0.000000 6 C 1.397656 2.411364 2.786535 2.410264 1.392364 7 H 2.157068 3.397928 3.873037 3.391849 2.141811 8 H 3.414079 3.882371 3.408085 2.154916 1.083427 9 N 4.201702 3.689009 2.409651 1.406476 2.449821 10 N 5.081124 4.831245 3.661600 2.417009 2.874620 11 O 6.221319 5.825608 4.545214 3.467762 4.090093 12 H 4.796750 4.013891 2.625649 2.124883 3.377060 13 H 3.406252 2.157243 1.087407 2.159098 3.413733 14 H 2.157874 1.086362 2.146033 3.398224 3.885323 15 H 1.085877 2.157529 3.404796 3.881526 3.410058 6 7 8 9 10 6 C 0.000000 7 H 1.086513 0.000000 8 H 2.161386 2.479559 0.000000 9 N 3.709313 4.587039 2.684815 0.000000 10 N 4.264954 4.921600 2.564362 1.339632 0.000000 11 O 5.476079 6.146709 3.766988 2.141409 1.225249 12 H 4.532409 5.481395 3.703232 1.022092 2.003771 13 H 3.873937 4.960434 4.303561 2.626238 3.965577 14 H 3.400107 4.301708 4.968682 4.554044 5.776569 15 H 2.159572 2.488832 4.310714 5.287555 6.147001 11 12 13 14 15 11 O 0.000000 12 H 2.269041 0.000000 13 H 4.603963 2.400410 0.000000 14 H 6.691221 4.701148 2.473905 0.000000 15 H 7.299165 5.866189 4.304132 2.491330 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545761 -0.939291 0.000000 2 6 0 2.406040 0.448942 0.000000 3 6 0 1.139139 1.030155 0.000000 4 6 0 -0.000000 0.216033 0.000000 5 6 0 0.129855 -1.179953 -0.000000 6 6 0 1.402914 -1.743867 0.000000 7 1 0 1.500194 -2.826016 -0.000000 8 1 0 -0.757709 -1.801277 -0.000000 9 7 0 -1.262646 0.835628 -0.000000 10 7 0 -2.416227 0.154553 -0.000000 11 8 0 -3.403595 0.880045 -0.000000 12 1 0 -1.354037 1.853626 0.000000 13 1 0 1.032394 2.112310 0.000000 14 1 0 3.284386 1.088233 0.000000 15 1 0 3.533399 -1.390621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1983876 0.9499650 0.8031885 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17306 -14.46760 -14.41628 -10.25310 -10.20860 Alpha occ. eigenvalues -- -10.20609 -10.20448 -10.20249 -10.19971 -1.15619 Alpha occ. eigenvalues -- -0.97389 -0.86273 -0.77073 -0.76035 -0.69202 Alpha occ. eigenvalues -- -0.63329 -0.60589 -0.55916 -0.51614 -0.50196 Alpha occ. eigenvalues -- -0.47453 -0.45631 -0.45516 -0.43615 -0.40021 Alpha occ. eigenvalues -- -0.39048 -0.37563 -0.36068 -0.32511 -0.26558 Alpha occ. eigenvalues -- -0.23935 -0.23425 Alpha virt. eigenvalues -- -0.06005 -0.01466 0.01173 0.07495 0.08557 Alpha virt. eigenvalues -- 0.13859 0.14658 0.15354 0.16780 0.17823 Alpha virt. eigenvalues -- 0.21865 0.23557 0.28397 0.29535 0.31047 Alpha virt. eigenvalues -- 0.34829 0.35987 0.47216 0.50393 0.50717 Alpha virt. eigenvalues -- 0.53223 0.54573 0.57558 0.57993 0.58156 Alpha virt. eigenvalues -- 0.58496 0.60039 0.60314 0.61353 0.63534 Alpha virt. eigenvalues -- 0.63829 0.65258 0.69334 0.71291 0.74948 Alpha virt. eigenvalues -- 0.78329 0.78878 0.81184 0.82357 0.83132 Alpha virt. eigenvalues -- 0.84138 0.85799 0.89972 0.90820 0.92176 Alpha virt. eigenvalues -- 0.94217 0.96367 0.97879 1.01720 1.03682 Alpha virt. eigenvalues -- 1.08649 1.11412 1.15028 1.17029 1.17519 Alpha virt. eigenvalues -- 1.23290 1.27000 1.35459 1.38629 1.41043 Alpha virt. eigenvalues -- 1.42223 1.44118 1.46665 1.47648 1.49359 Alpha virt. eigenvalues -- 1.49720 1.55630 1.55766 1.73967 1.77056 Alpha virt. eigenvalues -- 1.80629 1.82085 1.84375 1.87270 1.90708 Alpha virt. eigenvalues -- 1.91022 1.93484 1.96174 2.00991 2.05696 Alpha virt. eigenvalues -- 2.06952 2.12876 2.13968 2.15953 2.18076 Alpha virt. eigenvalues -- 2.23626 2.25308 2.29355 2.31663 2.35003 Alpha virt. eigenvalues -- 2.47966 2.49378 2.52777 2.57128 2.58737 Alpha virt. eigenvalues -- 2.64828 2.65123 2.68592 2.71896 2.72745 Alpha virt. eigenvalues -- 2.82483 2.87684 2.89477 3.00286 3.17594 Alpha virt. eigenvalues -- 3.40595 3.58790 3.66741 3.98875 4.07390 Alpha virt. eigenvalues -- 4.10173 4.12452 4.31344 4.36092 4.68562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859632 0.551146 -0.040678 -0.039412 -0.037840 0.542969 2 C 0.551146 4.826776 0.538382 -0.004522 -0.043339 -0.021844 3 C -0.040678 0.538382 5.014474 0.507324 -0.062768 -0.043869 4 C -0.039412 -0.004522 0.507324 4.588600 0.533369 -0.009517 5 C -0.037840 -0.043339 -0.062768 0.533369 4.986519 0.524011 6 C 0.542969 -0.021844 -0.043869 -0.009517 0.524011 4.860957 7 H -0.041565 0.004592 0.000887 0.003589 -0.038913 0.359218 8 H 0.004467 0.000146 0.005795 -0.034473 0.352220 -0.040025 9 N 0.000394 0.004547 -0.050475 0.166325 -0.070236 0.004512 10 N 0.000022 -0.000097 0.003438 -0.034373 -0.000488 0.000464 11 O 0.000000 0.000000 -0.000276 0.006658 0.000223 -0.000003 12 H 0.000021 -0.000317 -0.007724 -0.009092 0.007765 -0.000028 13 H 0.004737 -0.036717 0.351185 -0.048475 0.005637 0.000267 14 H -0.040824 0.359174 -0.040212 0.003776 0.000744 0.004653 15 H 0.361762 -0.042392 0.005048 0.000521 0.004683 -0.042706 7 8 9 10 11 12 1 C -0.041565 0.004467 0.000394 0.000022 0.000000 0.000021 2 C 0.004592 0.000146 0.004547 -0.000097 0.000000 -0.000317 3 C 0.000887 0.005795 -0.050475 0.003438 -0.000276 -0.007724 4 C 0.003589 -0.034473 0.166325 -0.034373 0.006658 -0.009092 5 C -0.038913 0.352220 -0.070236 -0.000488 0.000223 0.007765 6 C 0.359218 -0.040025 0.004512 0.000464 -0.000003 -0.000028 7 H 0.581802 -0.005294 -0.000108 -0.000007 0.000000 0.000002 8 H -0.005294 0.548259 -0.016512 0.017903 -0.000319 0.000378 9 N -0.000108 -0.016512 7.228409 0.109204 -0.104334 0.225656 10 N -0.000007 0.017903 0.109204 6.491357 0.241836 -0.013312 11 O 0.000000 -0.000319 -0.104334 0.241836 8.191001 0.026363 12 H 0.000002 0.000378 0.225656 -0.013312 0.026363 0.443370 13 H 0.000015 -0.000144 -0.007829 0.000061 -0.000003 0.007170 14 H -0.000184 0.000012 -0.000108 0.000001 -0.000000 -0.000015 15 H -0.005404 -0.000139 0.000003 0.000000 0.000000 -0.000000 13 14 15 1 C 0.004737 -0.040824 0.361762 2 C -0.036717 0.359174 -0.042392 3 C 0.351185 -0.040212 0.005048 4 C -0.048475 0.003776 0.000521 5 C 0.005637 0.000744 0.004683 6 C 0.000267 0.004653 -0.042706 7 H 0.000015 -0.000184 -0.005404 8 H -0.000144 0.000012 -0.000139 9 N -0.007829 -0.000108 0.000003 10 N 0.000061 0.000001 0.000000 11 O -0.000003 -0.000000 0.000000 12 H 0.007170 -0.000015 -0.000000 13 H 0.595864 -0.005885 -0.000165 14 H -0.005885 0.584948 -0.005401 15 H -0.000165 -0.005401 0.588210 Mulliken charges: 1 1 C -0.124832 2 C -0.135535 3 C -0.180529 4 C 0.369702 5 C -0.161586 6 C -0.139060 7 H 0.141370 8 H 0.167726 9 N -0.489450 10 N 0.183992 11 O -0.361147 12 H 0.319764 13 H 0.134283 14 H 0.139320 15 H 0.135982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011150 2 C 0.003785 3 C -0.046246 4 C 0.369702 5 C 0.006140 6 C 0.002310 9 N -0.169686 10 N 0.183992 11 O -0.361147 Electronic spatial extent (au): = 1332.0252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5548 Y= 0.5847 Z= 0.0000 Tot= 3.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7052 YY= -43.9368 ZZ= -53.6272 XY= 0.7426 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2821 YY= 8.4863 ZZ= -1.2041 XY= 0.7426 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.1133 YYY= 6.7726 ZZZ= 0.0000 XYY= -1.2840 XXY= -7.8113 XXZ= -0.0000 XZZ= -12.6251 YZZ= 3.3744 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.3789 YYYY= -343.4287 ZZZZ= -51.3168 XXXY= 152.9343 XXXZ= 0.0000 YYYX= 109.1292 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -265.2254 XXZZ= -223.5823 YYZZ= -78.7502 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.1974 N-N= 3.992566912121D+02 E-N=-1.768571440653D+03 KE= 4.130212093761D+02 Symmetry A' KE= 3.990149022942D+02 Symmetry A" KE= 1.400630708182D+01 B after Tr= 0.017930 -0.000000 0.066484 Rot= 0.999956 0.000000 -0.009368 -0.000000 Ang= -1.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 N,4,B8,5,A7,6,D6,0 N,9,B9,4,A8,5,D7,0 O,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39524687 B2=1.39386031 B3=1.40015491 B4=1.40201226 B5=1.39765569 B6=1.08651307 B7=1.08342699 B8=1.40647577 B9=1.33963164 B10=1.22524868 B11=1.02209232 B12=1.08740701 B13=1.08636243 B14=1.08587699 A1=120.39135076 A2=119.80317927 A3=120.23835042 A4=119.39868896 A5=120.0091205 A6=121.11527426 A7=121.45207966 A8=123.30462941 A9=113.13485223 A10=121.26769848 A11=119.91916942 A12=120.30118995 A13=120.30662716 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\12-Mar-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6ON2 tautomer\\ 0,1\C,0.0503097782,0.,0.0427496514\C,0.0949546791,0.,1.4372820675\C,1. 3192326111,0.,2.1036078908\C,2.5112809932,0.,1.3691322859\C,2.47700783 78,0.,-0.0324609914\C,1.245405602,0.,-0.6819485011\H,1.2222110996,0.,- 1.7682139705\H,3.4049086616,0.,-0.5917588652\N,3.7286945434,0.,2.07346 05843\N,4.9260701753,0.,1.4727072826\O,5.861619188,0.,2.263897759\H,3. 7503920006,0.,3.0953225813\H,1.3518704533,0.,3.190524991\H,-0.82497549 68,0.,2.015133087\H,-0.9042218136,0.,-0.4749358526\\Version=ES64L-G16R evC.01\State=1-A'\HF=-416.9004166\RMSD=8.726e-09\RMSF=9.756e-05\Dipole =-1.4110086,0.,0.1340429\Quadrupole=-5.2842935,-0.8952496,6.1795431,0. ,-1.3452264,0.\PG=CS [SG(C6H6N2O1)]\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 10 minutes 40.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 12 13:07:19 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/586494/Gau-5861.chk" ---------------- C6H6ON2 tautomer ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0503097782,0.,0.0427496514 C,0,0.0949546791,0.,1.4372820675 C,0,1.3192326111,0.,2.1036078908 C,0,2.5112809932,0.,1.3691322859 C,0,2.4770078378,0.,-0.0324609914 C,0,1.245405602,0.,-0.6819485011 H,0,1.2222110996,0.,-1.7682139705 H,0,3.4049086616,0.,-0.5917588652 N,0,3.7286945434,0.,2.0734605843 N,0,4.9260701753,0.,1.4727072826 O,0,5.861619188,0.,2.263897759 H,0,3.7503920006,0.,3.0953225813 H,0,1.3518704533,0.,3.190524991 H,0,-0.8249754968,0.,2.015133087 H,0,-0.9042218136,0.,-0.4749358526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3977 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3939 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4002 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.402 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4065 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3924 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3396 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2252 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3987 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.3066 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 120.2947 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3914 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.3012 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.3075 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.8032 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.2777 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.9192 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2384 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.3096 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 121.4521 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2058 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.679 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.1153 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9627 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0091 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.0282 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 123.3046 calculate D2E/DX2 analytically ! ! A20 A(4,9,12) 121.2677 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.4277 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 113.1349 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 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(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,12) 180.0 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 ! ! D29 D(4,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,11) 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 0.050310 0.000000 0.042750 2 6 0 0.094955 0.000000 1.437282 3 6 0 1.319233 0.000000 2.103608 4 6 0 2.511281 0.000000 1.369132 5 6 0 2.477008 0.000000 -0.032461 6 6 0 1.245406 0.000000 -0.681949 7 1 0 1.222211 0.000000 -1.768214 8 1 0 3.404909 -0.000000 -0.591759 9 7 0 3.728695 -0.000000 2.073461 10 7 0 4.926070 -0.000000 1.472707 11 8 0 5.861619 -0.000000 2.263898 12 1 0 3.750392 -0.000000 3.095323 13 1 0 1.351870 0.000000 3.190525 14 1 0 -0.824975 0.000000 2.015133 15 1 0 -0.904222 0.000000 -0.474936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395247 0.000000 3 C 2.420186 1.393860 0.000000 4 C 2.795652 2.417287 1.400155 0.000000 5 C 2.427863 2.798986 2.429657 1.402012 0.000000 6 C 1.397656 2.411364 2.786535 2.410264 1.392364 7 H 2.157068 3.397928 3.873037 3.391849 2.141811 8 H 3.414079 3.882371 3.408085 2.154916 1.083427 9 N 4.201702 3.689009 2.409651 1.406476 2.449821 10 N 5.081124 4.831245 3.661600 2.417009 2.874620 11 O 6.221319 5.825608 4.545214 3.467762 4.090093 12 H 4.796750 4.013891 2.625649 2.124883 3.377060 13 H 3.406252 2.157243 1.087407 2.159098 3.413733 14 H 2.157874 1.086362 2.146033 3.398224 3.885323 15 H 1.085877 2.157529 3.404796 3.881526 3.410058 6 7 8 9 10 6 C 0.000000 7 H 1.086513 0.000000 8 H 2.161386 2.479559 0.000000 9 N 3.709313 4.587039 2.684815 0.000000 10 N 4.264954 4.921600 2.564362 1.339632 0.000000 11 O 5.476079 6.146709 3.766988 2.141409 1.225249 12 H 4.532409 5.481395 3.703232 1.022092 2.003771 13 H 3.873937 4.960434 4.303561 2.626238 3.965577 14 H 3.400107 4.301708 4.968682 4.554044 5.776569 15 H 2.159572 2.488832 4.310714 5.287555 6.147001 11 12 13 14 15 11 O 0.000000 12 H 2.269041 0.000000 13 H 4.603963 2.400410 0.000000 14 H 6.691221 4.701148 2.473905 0.000000 15 H 7.299165 5.866189 4.304132 2.491330 0.000000 Stoichiometry C6H6N2O Framework group CS[SG(C6H6N2O)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545761 -0.939291 0.000000 2 6 0 2.406040 0.448942 0.000000 3 6 0 1.139139 1.030155 0.000000 4 6 0 -0.000000 0.216033 -0.000000 5 6 0 0.129855 -1.179953 0.000000 6 6 0 1.402914 -1.743867 0.000000 7 1 0 1.500194 -2.826016 0.000000 8 1 0 -0.757709 -1.801277 -0.000000 9 7 0 -1.262646 0.835628 -0.000000 10 7 0 -2.416227 0.154553 -0.000000 11 8 0 -3.403595 0.880045 -0.000000 12 1 0 -1.354037 1.853626 -0.000000 13 1 0 1.032394 2.112310 0.000000 14 1 0 3.284386 1.088233 0.000000 15 1 0 3.533399 -1.390621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1983876 0.9499650 0.8031885 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2566912121 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.69D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/586494/Gau-5861.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -416.900416635 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 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. Keep R1 ints in memory in symmetry-blocked form, NReq=90873140. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.67D-15 2.08D-09 XBig12= 2.14D+02 1.10D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-15 2.08D-09 XBig12= 4.00D+01 1.39D+00. 45 vectors produced by pass 2 Test12= 7.67D-15 2.08D-09 XBig12= 5.05D-01 1.19D-01. 45 vectors produced by pass 3 Test12= 7.67D-15 2.08D-09 XBig12= 3.98D-03 1.30D-02. 45 vectors produced by pass 4 Test12= 7.67D-15 2.08D-09 XBig12= 5.36D-06 3.41D-04. 35 vectors produced by pass 5 Test12= 7.67D-15 2.08D-09 XBig12= 3.95D-09 7.09D-06. 5 vectors produced by pass 6 Test12= 7.67D-15 2.08D-09 XBig12= 2.76D-12 2.00D-07. 1 vectors produced by pass 7 Test12= 7.67D-15 2.08D-09 XBig12= 1.58D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 266 with 48 vectors. Isotropic polarizability for W= 0.000000 80.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17306 -14.46760 -14.41628 -10.25310 -10.20860 Alpha occ. eigenvalues -- -10.20609 -10.20448 -10.20249 -10.19971 -1.15619 Alpha occ. eigenvalues -- -0.97389 -0.86273 -0.77073 -0.76035 -0.69202 Alpha occ. eigenvalues -- -0.63329 -0.60589 -0.55916 -0.51614 -0.50196 Alpha occ. eigenvalues -- -0.47453 -0.45631 -0.45516 -0.43615 -0.40021 Alpha occ. eigenvalues -- -0.39048 -0.37563 -0.36068 -0.32511 -0.26558 Alpha occ. eigenvalues -- -0.23935 -0.23425 Alpha virt. eigenvalues -- -0.06005 -0.01466 0.01173 0.07495 0.08557 Alpha virt. eigenvalues -- 0.13859 0.14658 0.15354 0.16780 0.17823 Alpha virt. eigenvalues -- 0.21865 0.23557 0.28397 0.29535 0.31047 Alpha virt. eigenvalues -- 0.34829 0.35987 0.47216 0.50393 0.50717 Alpha virt. eigenvalues -- 0.53223 0.54573 0.57558 0.57993 0.58156 Alpha virt. eigenvalues -- 0.58496 0.60039 0.60314 0.61353 0.63534 Alpha virt. eigenvalues -- 0.63829 0.65258 0.69334 0.71291 0.74948 Alpha virt. eigenvalues -- 0.78329 0.78878 0.81184 0.82357 0.83132 Alpha virt. eigenvalues -- 0.84138 0.85799 0.89972 0.90820 0.92176 Alpha virt. eigenvalues -- 0.94217 0.96367 0.97879 1.01720 1.03682 Alpha virt. eigenvalues -- 1.08649 1.11412 1.15028 1.17029 1.17519 Alpha virt. eigenvalues -- 1.23290 1.27000 1.35459 1.38629 1.41043 Alpha virt. eigenvalues -- 1.42223 1.44118 1.46665 1.47648 1.49359 Alpha virt. eigenvalues -- 1.49720 1.55630 1.55766 1.73967 1.77056 Alpha virt. eigenvalues -- 1.80629 1.82085 1.84375 1.87270 1.90708 Alpha virt. eigenvalues -- 1.91022 1.93484 1.96174 2.00991 2.05696 Alpha virt. eigenvalues -- 2.06952 2.12876 2.13968 2.15953 2.18076 Alpha virt. eigenvalues -- 2.23626 2.25308 2.29355 2.31663 2.35003 Alpha virt. eigenvalues -- 2.47966 2.49378 2.52777 2.57128 2.58737 Alpha virt. eigenvalues -- 2.64828 2.65123 2.68592 2.71896 2.72745 Alpha virt. eigenvalues -- 2.82483 2.87684 2.89477 3.00286 3.17594 Alpha virt. eigenvalues -- 3.40595 3.58790 3.66741 3.98875 4.07390 Alpha virt. eigenvalues -- 4.10173 4.12452 4.31344 4.36092 4.68562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859633 0.551146 -0.040678 -0.039412 -0.037840 0.542969 2 C 0.551146 4.826776 0.538382 -0.004522 -0.043339 -0.021844 3 C -0.040678 0.538382 5.014472 0.507324 -0.062768 -0.043869 4 C -0.039412 -0.004522 0.507324 4.588599 0.533369 -0.009517 5 C -0.037840 -0.043339 -0.062768 0.533369 4.986518 0.524011 6 C 0.542969 -0.021844 -0.043869 -0.009517 0.524011 4.860958 7 H -0.041565 0.004592 0.000887 0.003589 -0.038913 0.359218 8 H 0.004467 0.000146 0.005795 -0.034473 0.352220 -0.040025 9 N 0.000394 0.004547 -0.050475 0.166325 -0.070236 0.004512 10 N 0.000022 -0.000097 0.003438 -0.034373 -0.000488 0.000464 11 O 0.000000 0.000000 -0.000276 0.006658 0.000223 -0.000003 12 H 0.000021 -0.000317 -0.007724 -0.009092 0.007765 -0.000028 13 H 0.004737 -0.036717 0.351185 -0.048475 0.005637 0.000267 14 H -0.040824 0.359174 -0.040212 0.003776 0.000744 0.004653 15 H 0.361761 -0.042392 0.005048 0.000521 0.004683 -0.042706 7 8 9 10 11 12 1 C -0.041565 0.004467 0.000394 0.000022 0.000000 0.000021 2 C 0.004592 0.000146 0.004547 -0.000097 0.000000 -0.000317 3 C 0.000887 0.005795 -0.050475 0.003438 -0.000276 -0.007724 4 C 0.003589 -0.034473 0.166325 -0.034373 0.006658 -0.009092 5 C -0.038913 0.352220 -0.070236 -0.000488 0.000223 0.007765 6 C 0.359218 -0.040025 0.004512 0.000464 -0.000003 -0.000028 7 H 0.581801 -0.005294 -0.000108 -0.000007 0.000000 0.000002 8 H -0.005294 0.548259 -0.016512 0.017903 -0.000319 0.000378 9 N -0.000108 -0.016512 7.228410 0.109204 -0.104334 0.225656 10 N -0.000007 0.017903 0.109204 6.491357 0.241836 -0.013312 11 O 0.000000 -0.000319 -0.104334 0.241836 8.191001 0.026363 12 H 0.000002 0.000378 0.225656 -0.013312 0.026363 0.443370 13 H 0.000015 -0.000144 -0.007829 0.000061 -0.000003 0.007170 14 H -0.000184 0.000012 -0.000108 0.000001 -0.000000 -0.000015 15 H -0.005404 -0.000139 0.000003 0.000000 0.000000 -0.000000 13 14 15 1 C 0.004737 -0.040824 0.361761 2 C -0.036717 0.359174 -0.042392 3 C 0.351185 -0.040212 0.005048 4 C -0.048475 0.003776 0.000521 5 C 0.005637 0.000744 0.004683 6 C 0.000267 0.004653 -0.042706 7 H 0.000015 -0.000184 -0.005404 8 H -0.000144 0.000012 -0.000139 9 N -0.007829 -0.000108 0.000003 10 N 0.000061 0.000001 0.000000 11 O -0.000003 -0.000000 0.000000 12 H 0.007170 -0.000015 -0.000000 13 H 0.595864 -0.005885 -0.000165 14 H -0.005885 0.584948 -0.005401 15 H -0.000165 -0.005401 0.588210 Mulliken charges: 1 1 C -0.124832 2 C -0.135535 3 C -0.180528 4 C 0.369702 5 C -0.161586 6 C -0.139061 7 H 0.141370 8 H 0.167726 9 N -0.489450 10 N 0.183992 11 O -0.361147 12 H 0.319764 13 H 0.134283 14 H 0.139320 15 H 0.135982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011149 2 C 0.003785 3 C -0.046245 4 C 0.369702 5 C 0.006140 6 C 0.002310 9 N -0.169686 10 N 0.183992 11 O -0.361147 APT charges: 1 1 C -0.088190 2 C 0.050769 3 C -0.119341 4 C 0.430092 5 C -0.110106 6 C 0.035593 7 H 0.021983 8 H 0.068972 9 N -0.532389 10 N 0.755302 11 O -0.729843 12 H 0.143297 13 H 0.028854 14 H 0.021311 15 H 0.023697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064494 2 C 0.072080 3 C -0.090486 4 C 0.430092 5 C -0.041134 6 C 0.057576 9 N -0.389093 10 N 0.755302 11 O -0.729843 Electronic spatial extent (au): = 1332.0252 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5548 Y= 0.5847 Z= 0.0000 Tot= 3.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7052 YY= -43.9368 ZZ= -53.6272 XY= 0.7426 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2821 YY= 8.4863 ZZ= -1.2041 XY= 0.7426 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.1132 YYY= 6.7726 ZZZ= -0.0000 XYY= -1.2840 XXY= -7.8113 XXZ= 0.0000 XZZ= -12.6251 YZZ= 3.3744 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.3790 YYYY= -343.4288 ZZZZ= -51.3168 XXXY= 152.9344 XXXZ= -0.0000 YYYX= 109.1293 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -265.2255 XXZZ= -223.5823 YYZZ= -78.7502 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.1975 N-N= 3.992566912121D+02 E-N=-1.768571433865D+03 KE= 4.130212072350D+02 Symmetry A' KE= 3.990149006885D+02 Symmetry A" KE= 1.400630654654D+01 Exact polarizability: 129.071 -11.718 84.651 0.000 0.000 27.806 Approx polarizability: 219.463 -14.944 142.820 0.000 -0.000 42.639 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 --- -3.1379 -0.0012 -0.0011 -0.0007 3.7128 3.7744 Low frequencies --- 69.7142 145.0259 170.0646 Diagonal vibrational polarizability: 16.9361828 4.9747890 43.5235713 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 69.7036 145.0252 170.0645 Red. masses -- 5.0139 4.8705 6.3391 Frc consts -- 0.0144 0.0604 0.1080 IR Inten -- 4.8053 6.7311 6.7570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 0.00 0.00 -0.13 0.11 0.12 0.00 2 6 -0.00 0.00 -0.15 -0.00 0.00 -0.02 -0.07 0.10 0.00 3 6 -0.00 -0.00 0.02 -0.00 -0.00 0.11 -0.14 -0.09 -0.00 4 6 0.00 -0.00 0.19 -0.00 -0.00 0.10 -0.05 -0.22 -0.00 5 6 -0.00 -0.00 0.21 0.00 -0.00 0.04 0.12 -0.21 -0.00 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.06 0.21 -0.03 0.00 7 1 0.00 0.00 0.02 0.00 -0.00 -0.14 0.36 -0.02 0.00 8 1 0.00 -0.00 0.36 0.00 -0.00 0.02 0.20 -0.33 -0.00 9 7 0.00 -0.00 0.32 -0.00 -0.00 0.01 -0.03 -0.19 -0.00 10 7 0.00 0.00 -0.24 -0.00 0.00 0.38 -0.18 0.07 -0.00 11 8 0.00 0.00 -0.18 0.00 0.00 -0.31 0.03 0.36 0.00 12 1 0.00 -0.00 0.60 0.00 -0.00 -0.76 0.10 -0.18 0.00 13 1 -0.00 -0.00 0.01 -0.00 -0.00 0.20 -0.29 -0.10 -0.00 14 1 0.00 -0.00 -0.29 -0.00 0.00 -0.05 -0.16 0.22 0.00 15 1 -0.00 -0.00 -0.32 0.00 0.00 -0.26 0.17 0.24 0.00 4 5 6 A" A' A" Frequencies -- 261.6243 396.9952 414.6620 Red. masses -- 5.5031 8.2307 3.0708 Frc consts -- 0.2219 0.7643 0.3111 IR Inten -- 0.0258 0.0028 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.25 -0.26 0.15 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.04 -0.22 0.15 0.00 -0.00 0.00 -0.22 3 6 0.00 0.00 -0.26 -0.20 0.05 -0.00 -0.00 0.00 0.21 4 6 0.00 0.00 -0.10 -0.01 -0.12 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.26 -0.18 -0.12 0.00 -0.00 -0.00 -0.21 6 6 -0.00 0.00 -0.02 -0.16 -0.01 -0.00 -0.00 -0.00 0.22 7 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.46 8 1 -0.00 -0.00 -0.35 -0.21 -0.07 0.00 -0.00 -0.00 -0.44 9 7 0.00 -0.00 0.37 0.19 -0.05 -0.00 0.00 -0.00 0.00 10 7 0.00 -0.00 0.12 0.33 -0.05 0.00 0.00 -0.00 -0.01 11 8 0.00 -0.00 -0.12 0.37 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.21 0.19 -0.05 -0.00 0.00 -0.00 0.04 13 1 -0.00 -0.00 -0.35 -0.42 0.03 -0.00 -0.00 0.00 0.44 14 1 0.00 -0.00 -0.02 -0.21 0.13 0.00 -0.00 0.00 -0.46 15 1 -0.00 -0.00 0.57 -0.24 0.20 0.00 -0.00 0.00 -0.01 7 8 9 A' A" A' Frequencies -- 488.5830 518.7005 631.4078 Red. masses -- 6.1701 3.1610 6.4613 Frc consts -- 0.8678 0.5011 1.5177 IR Inten -- 3.7940 2.9915 0.2612 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 0.00 -0.00 0.20 0.03 0.14 -0.00 2 6 -0.06 0.00 0.00 -0.00 -0.00 -0.14 0.35 0.13 0.00 3 6 -0.12 -0.19 -0.00 -0.00 -0.00 0.01 0.15 -0.26 0.00 4 6 -0.11 -0.13 -0.00 -0.00 -0.00 0.31 -0.02 -0.13 0.00 5 6 -0.00 -0.17 0.00 0.00 -0.00 0.01 -0.30 -0.09 -0.00 6 6 0.12 -0.02 -0.00 0.00 -0.00 -0.14 -0.15 0.31 0.00 7 1 0.22 -0.01 -0.00 0.00 -0.00 -0.51 0.03 0.33 0.00 8 1 0.10 -0.32 0.00 0.00 -0.00 -0.34 -0.23 -0.20 -0.00 9 7 0.06 0.34 0.00 -0.00 0.00 -0.12 0.01 -0.05 -0.00 10 7 0.15 0.27 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 11 8 -0.16 -0.18 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 12 1 0.37 0.38 -0.00 -0.00 0.00 0.00 0.05 -0.05 0.00 13 1 -0.20 -0.20 -0.00 -0.00 0.00 -0.35 -0.03 -0.27 -0.00 14 1 -0.16 0.14 0.00 -0.00 0.00 -0.50 0.28 0.23 -0.00 15 1 0.13 0.10 -0.00 0.00 0.00 0.24 -0.15 -0.26 -0.00 10 11 12 A' A" A" Frequencies -- 683.9814 692.0587 719.2482 Red. masses -- 6.3750 1.7299 1.5081 Frc consts -- 1.7572 0.4882 0.4597 IR Inten -- 11.1489 12.4491 104.0861 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.10 0.00 0.00 -0.00 -0.09 0.00 0.00 0.05 2 6 -0.11 -0.18 -0.00 -0.00 -0.00 0.12 0.00 0.00 -0.09 3 6 -0.15 -0.22 0.00 -0.00 -0.00 -0.07 -0.00 0.00 0.05 4 6 -0.26 0.10 -0.00 -0.00 0.00 0.09 0.00 0.00 -0.08 5 6 -0.00 0.18 0.00 0.00 0.00 -0.07 -0.00 0.00 0.05 6 6 0.05 0.24 -0.00 0.00 0.00 0.11 -0.00 0.00 -0.09 7 1 -0.23 0.22 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.12 8 1 0.17 -0.06 0.00 0.00 -0.00 -0.29 0.00 -0.00 0.33 9 7 -0.13 0.05 0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.07 10 7 0.09 -0.11 -0.00 0.00 -0.00 0.07 -0.00 0.00 0.08 11 8 0.23 0.04 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.05 12 1 -0.41 0.02 -0.00 -0.00 0.00 0.74 -0.00 -0.00 0.80 13 1 0.06 -0.20 0.00 -0.00 -0.00 -0.41 -0.00 -0.00 0.27 14 1 -0.32 0.11 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.10 15 1 0.25 -0.13 0.00 0.00 -0.00 -0.35 -0.00 -0.00 0.35 13 14 15 A" A" A' Frequencies -- 771.0895 844.6541 912.0939 Red. masses -- 1.6507 1.2558 3.8279 Frc consts -- 0.5783 0.5279 1.8763 IR Inten -- 36.4567 0.3781 0.8944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.11 -0.00 0.00 0.02 0.05 -0.04 0.00 2 6 -0.00 -0.00 -0.02 0.00 0.00 -0.05 -0.16 -0.09 0.00 3 6 -0.00 -0.00 -0.09 0.00 0.00 -0.10 -0.05 -0.03 -0.00 4 6 -0.00 -0.00 0.18 -0.00 -0.00 0.00 0.10 -0.07 -0.00 5 6 0.00 0.00 -0.07 -0.00 -0.00 0.07 0.03 0.15 0.00 6 6 0.00 0.00 -0.01 0.00 -0.00 0.07 -0.05 0.21 0.00 7 1 0.00 0.00 0.48 0.00 -0.00 -0.45 -0.28 0.20 -0.00 8 1 0.00 -0.00 0.07 -0.00 0.00 -0.48 -0.00 0.21 -0.00 9 7 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.23 -0.18 -0.00 10 7 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.02 0.09 0.00 11 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.12 -0.03 0.00 12 1 0.00 -0.00 -0.13 -0.00 0.00 0.09 0.72 -0.14 -0.00 13 1 -0.00 -0.00 0.18 0.00 0.00 0.63 -0.05 -0.03 0.00 14 1 -0.00 -0.00 0.55 0.00 0.00 0.35 -0.24 0.01 -0.00 15 1 -0.00 -0.00 0.59 -0.00 0.00 -0.12 0.03 -0.07 -0.00 16 17 18 A" A" A" Frequencies -- 913.3371 965.7507 994.6821 Red. masses -- 1.4120 1.3278 1.2513 Frc consts -- 0.6940 0.7296 0.7294 IR Inten -- 5.7830 0.0619 0.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 -0.00 0.00 0.04 0.00 -0.00 0.08 2 6 -0.00 -0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.05 3 6 -0.00 0.00 0.10 -0.00 -0.00 0.06 -0.00 0.00 0.02 4 6 0.00 -0.00 -0.08 0.00 -0.00 0.01 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.10 0.00 0.00 -0.08 -0.00 -0.00 0.06 6 6 -0.00 0.00 0.03 -0.00 -0.00 0.07 -0.00 -0.00 -0.10 7 1 -0.00 0.00 -0.18 -0.00 -0.00 -0.38 -0.00 -0.00 0.63 8 1 -0.00 0.00 -0.55 -0.00 0.00 0.43 -0.00 0.00 -0.41 9 7 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 10 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 -0.01 13 1 0.00 0.00 -0.52 0.00 -0.00 -0.36 -0.00 0.00 -0.17 14 1 -0.00 0.00 0.20 -0.00 0.00 0.67 0.00 0.00 0.38 15 1 0.00 0.00 0.56 0.00 0.00 -0.25 0.00 0.00 -0.49 19 20 21 A' A' A' Frequencies -- 1015.4954 1056.1431 1108.4270 Red. masses -- 6.0915 2.1292 1.8425 Frc consts -- 3.7011 1.3993 1.3337 IR Inten -- 0.0224 0.3380 52.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.14 0.00 -0.15 0.07 0.00 0.05 0.08 -0.00 2 6 -0.06 -0.06 0.00 -0.09 -0.15 -0.00 -0.09 -0.03 0.00 3 6 -0.01 0.40 -0.00 0.08 0.02 0.00 0.07 -0.10 -0.00 4 6 0.02 -0.01 0.00 0.01 0.00 -0.00 0.06 0.05 0.00 5 6 -0.31 -0.26 -0.00 0.03 -0.08 -0.00 -0.11 -0.00 0.00 6 6 0.00 0.08 0.00 0.06 0.16 0.00 0.01 -0.07 -0.00 7 1 0.06 0.08 -0.00 0.44 0.21 -0.00 0.21 -0.06 0.00 8 1 -0.26 -0.35 0.00 0.25 -0.39 -0.00 -0.36 0.34 0.00 9 7 0.01 -0.01 0.00 -0.00 0.03 -0.00 0.06 0.05 0.00 10 7 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.08 -0.07 0.00 11 8 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 12 1 -0.04 -0.01 -0.00 -0.06 0.03 0.00 0.00 0.04 0.00 13 1 0.11 0.42 0.00 0.43 0.05 -0.00 0.41 -0.07 0.00 14 1 -0.02 -0.10 0.00 0.12 -0.45 0.00 -0.27 0.20 -0.00 15 1 0.34 -0.14 -0.00 -0.16 0.08 -0.00 0.26 0.54 -0.00 22 23 24 A' A' A' Frequencies -- 1157.0656 1193.8356 1210.6343 Red. masses -- 3.7798 1.1010 1.1792 Frc consts -- 2.9815 0.9245 1.0183 IR Inten -- 378.0936 1.6667 2.9301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 0.03 0.06 -0.00 -0.01 0.01 -0.00 2 6 -0.01 -0.05 0.00 0.03 -0.04 0.00 -0.01 0.05 0.00 3 6 0.04 -0.02 -0.00 -0.01 -0.00 -0.00 0.06 0.01 -0.00 4 6 0.00 -0.03 0.00 -0.01 -0.00 0.00 -0.05 0.01 0.00 5 6 -0.05 0.04 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.00 6 6 0.04 -0.01 -0.00 -0.04 -0.01 0.00 -0.04 -0.02 -0.00 7 1 0.33 0.02 0.00 -0.47 -0.04 -0.00 -0.43 -0.06 0.00 8 1 -0.35 0.45 0.00 0.10 -0.15 0.00 0.27 -0.38 -0.00 9 7 -0.21 -0.21 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.00 10 7 0.25 0.21 -0.00 0.01 0.01 -0.00 0.02 0.02 0.00 11 8 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 12 1 -0.32 -0.21 0.00 0.01 -0.01 -0.00 0.10 -0.03 0.00 13 1 0.36 0.00 0.00 -0.18 -0.02 0.00 0.60 0.06 0.00 14 1 0.02 -0.10 -0.00 0.30 -0.41 -0.00 -0.24 0.37 -0.00 15 1 0.09 0.24 -0.00 0.28 0.61 0.00 0.01 0.04 0.00 25 26 27 A' A' A' Frequencies -- 1249.5271 1353.9519 1371.2289 Red. masses -- 2.0353 3.6241 1.7652 Frc consts -- 1.8723 3.9144 1.9556 IR Inten -- 60.5913 3.0596 2.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 0.12 0.00 0.06 0.13 -0.00 2 6 -0.07 -0.03 -0.00 0.12 -0.15 -0.00 0.03 -0.04 0.00 3 6 0.03 -0.03 0.00 -0.15 -0.04 0.00 -0.13 0.00 -0.00 4 6 0.25 -0.04 0.00 0.02 0.30 -0.00 0.02 -0.01 0.00 5 6 0.05 -0.07 -0.00 0.03 -0.08 0.00 0.10 -0.12 -0.00 6 6 -0.06 0.06 0.00 -0.18 -0.07 0.00 -0.05 0.02 0.00 7 1 -0.34 0.04 0.00 0.60 -0.00 -0.00 -0.35 -0.01 0.00 8 1 0.07 -0.09 0.00 0.25 -0.39 -0.00 -0.31 0.47 -0.00 9 7 -0.05 0.05 0.00 0.07 -0.09 -0.00 -0.01 0.03 0.00 10 7 0.03 -0.00 -0.00 0.04 0.03 -0.00 -0.02 -0.01 -0.00 11 8 -0.03 0.02 0.00 -0.05 0.01 0.00 0.02 -0.00 0.00 12 1 -0.72 0.01 -0.00 -0.01 -0.10 -0.00 0.06 0.04 0.00 13 1 -0.30 -0.08 -0.00 -0.23 -0.04 0.00 0.50 0.06 0.00 14 1 -0.30 0.28 0.00 -0.20 0.28 0.00 0.16 -0.21 -0.00 15 1 -0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.17 -0.37 0.00 28 29 30 A' A' A' Frequencies -- 1466.2645 1529.5820 1551.4264 Red. masses -- 2.0516 2.2315 2.5001 Frc consts -- 2.5988 3.0761 3.5454 IR Inten -- 1.5137 2.8953 55.8139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.00 0.03 0.14 0.00 0.11 -0.00 0.00 2 6 0.07 -0.10 0.00 -0.10 -0.03 -0.00 -0.08 0.12 -0.00 3 6 0.02 0.06 -0.00 0.13 -0.04 0.00 -0.07 -0.06 0.00 4 6 0.04 -0.06 0.00 0.04 0.13 -0.00 0.17 -0.06 -0.00 5 6 0.08 -0.04 0.00 -0.08 -0.03 -0.00 -0.03 0.12 -0.00 6 6 -0.09 0.05 -0.00 0.11 -0.05 0.00 -0.15 -0.06 0.00 7 1 0.14 0.09 0.00 -0.38 -0.11 -0.00 0.43 -0.02 -0.00 8 1 -0.06 0.18 0.00 -0.02 -0.14 -0.00 0.32 -0.36 -0.00 9 7 -0.17 0.03 0.00 -0.10 -0.04 -0.00 -0.11 0.02 -0.00 10 7 -0.05 0.02 0.00 -0.02 0.04 -0.00 -0.02 0.01 -0.00 11 8 0.09 -0.04 -0.00 0.05 -0.03 0.00 0.04 -0.01 0.00 12 1 0.68 0.11 0.00 0.49 0.01 -0.00 0.27 0.06 -0.00 13 1 -0.18 0.06 0.00 -0.42 -0.11 0.00 0.35 -0.04 0.00 14 1 -0.27 0.38 -0.00 -0.05 -0.14 0.00 0.28 -0.37 0.00 15 1 0.13 0.34 0.00 -0.25 -0.46 -0.00 0.07 -0.16 -0.00 31 32 33 A' A' A' Frequencies -- 1597.9769 1651.5087 1664.0099 Red. masses -- 5.6340 5.8370 5.5460 Frc consts -- 8.4763 9.3800 9.0479 IR Inten -- 324.5458 4.3211 26.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 -0.32 -0.00 0.14 -0.02 0.00 2 6 0.00 0.01 -0.00 -0.03 0.25 0.00 -0.22 0.15 -0.00 3 6 -0.01 -0.00 0.00 -0.12 -0.16 -0.00 0.32 -0.03 0.00 4 6 -0.02 0.00 -0.00 0.13 0.32 0.00 -0.21 0.04 -0.00 5 6 0.01 0.01 -0.00 0.03 -0.24 0.00 0.23 -0.16 -0.00 6 6 -0.02 -0.00 -0.00 0.11 0.15 -0.00 -0.30 0.03 0.00 7 1 0.04 -0.00 -0.00 -0.15 0.14 0.00 0.36 0.09 -0.00 8 1 0.02 -0.02 -0.00 -0.25 0.12 -0.00 -0.12 0.35 -0.00 9 7 0.08 -0.08 -0.00 -0.06 -0.05 0.00 0.04 -0.01 -0.00 10 7 -0.30 0.35 0.00 -0.01 0.03 -0.00 0.02 -0.00 0.00 11 8 0.25 -0.23 0.00 0.02 -0.01 -0.00 -0.02 0.01 -0.00 12 1 -0.79 -0.15 -0.00 0.32 -0.02 0.00 -0.09 -0.02 -0.00 13 1 0.06 0.00 -0.00 0.20 -0.14 -0.00 -0.40 -0.10 -0.00 14 1 0.02 -0.01 0.00 0.28 -0.15 0.00 0.10 -0.30 0.00 15 1 0.01 0.01 -0.00 0.21 0.37 0.00 0.12 -0.11 -0.00 34 35 36 A' A' A' Frequencies -- 3182.1432 3193.1356 3202.1729 Red. masses -- 1.0875 1.0876 1.0923 Frc consts -- 6.4880 6.5335 6.5993 IR Inten -- 8.1696 0.4889 22.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 0.03 0.02 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 3 6 0.01 -0.07 -0.00 -0.00 0.03 -0.00 0.00 -0.03 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 6 6 0.00 -0.01 -0.00 0.01 -0.06 -0.00 0.00 -0.05 0.00 7 1 -0.01 0.12 0.00 -0.06 0.69 -0.00 -0.05 0.58 0.00 8 1 -0.02 -0.02 -0.00 -0.09 -0.06 -0.00 -0.08 -0.06 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.08 0.87 0.00 0.03 -0.33 0.00 -0.03 0.31 -0.00 14 1 -0.35 -0.26 -0.00 -0.19 -0.14 -0.00 0.56 0.41 -0.00 15 1 0.16 -0.07 -0.00 0.52 -0.24 0.00 -0.23 0.10 -0.00 37 38 39 A' A' A' Frequencies -- 3215.6436 3240.5052 3460.1182 Red. masses -- 1.0969 1.0929 1.0757 Frc consts -- 6.6826 6.7616 7.5877 IR Inten -- 18.8514 0.6013 4.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.04 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.07 -0.05 0.00 -0.00 0.00 0.00 6 6 -0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 7 1 0.03 -0.35 -0.00 -0.02 0.18 -0.00 0.00 0.00 -0.00 8 1 0.09 0.07 0.00 0.80 0.56 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.00 10 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.99 -0.00 13 1 -0.02 0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.41 0.30 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 15 1 0.68 -0.31 0.00 -0.04 0.02 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 347.173266 1899.797588 2246.970854 X 0.968219 0.250103 0.000000 Y -0.250103 0.968219 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24948 0.04559 0.03855 Rotational constants (GHZ): 5.19839 0.94996 0.80319 Zero-point vibrational energy 300648.2 (Joules/Mol) 71.85665 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.29 208.66 244.68 376.42 571.19 (Kelvin) 596.61 702.96 746.29 908.45 984.10 995.72 1034.84 1109.43 1215.27 1312.30 1314.09 1389.50 1431.13 1461.07 1519.55 1594.78 1664.76 1717.66 1741.83 1797.79 1948.03 1972.89 2109.63 2200.73 2232.16 2299.13 2376.15 2394.14 4578.39 4594.21 4607.21 4626.59 4662.36 4978.34 Zero-point correction= 0.114511 (Hartree/Particle) Thermal correction to Energy= 0.121935 Thermal correction to Enthalpy= 0.122879 Thermal correction to Gibbs Free Energy= 0.082044 Sum of electronic and zero-point Energies= -416.785906 Sum of electronic and thermal Energies= -416.778482 Sum of electronic and thermal Enthalpies= -416.777537 Sum of electronic and thermal Free Energies= -416.818373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.515 27.730 85.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.784 Vibrational 74.738 21.769 16.850 Vibration 1 0.598 1.969 4.162 Vibration 2 0.616 1.908 2.736 Vibration 3 0.625 1.879 2.435 Vibration 4 0.669 1.743 1.651 Vibration 5 0.763 1.477 0.974 Vibration 6 0.778 1.438 0.910 Vibration 7 0.844 1.275 0.687 Vibration 8 0.874 1.209 0.613 Q Log10(Q) Ln(Q) Total Bot 0.183064D-37 -37.737397 -86.893567 Total V=0 0.858808D+15 14.933896 34.386567 Vib (Bot) 0.792652D-51 -51.100918 -117.664211 Vib (Bot) 1 0.295897D+01 0.471141 1.084842 Vib (Bot) 2 0.140014D+01 0.146171 0.336571 Vib (Bot) 3 0.118497D+01 0.073708 0.169718 Vib (Bot) 4 0.741811D+00 -0.129706 -0.298660 Vib (Bot) 5 0.449948D+00 -0.346838 -0.798623 Vib (Bot) 6 0.425172D+00 -0.371435 -0.855260 Vib (Bot) 7 0.339780D+00 -0.468803 -1.079458 Vib (Bot) 8 0.311559D+00 -0.506460 -1.166167 Vib (V=0) 0.371856D+02 1.570375 3.615922 Vib (V=0) 1 0.350092D+01 0.544182 1.253026 Vib (V=0) 2 0.198674D+01 0.298140 0.686494 Vib (V=0) 3 0.178614D+01 0.251916 0.580057 Vib (V=0) 4 0.139459D+01 0.144445 0.332598 Vib (V=0) 5 0.117265D+01 0.069167 0.159263 Vib (V=0) 6 0.115633D+01 0.063083 0.145253 Vib (V=0) 7 0.110452D+01 0.043175 0.099415 Vib (V=0) 8 0.108913D+01 0.037078 0.085375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529968D+08 7.724250 17.785743 Rotational 0.435784D+06 5.639271 12.984902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084097 -0.000000000 0.000103798 2 6 -0.000027368 0.000000000 -0.000075614 3 6 0.000131847 -0.000000000 0.000022040 4 6 -0.000348496 0.000000000 -0.000161313 5 6 0.000063136 -0.000000000 0.000021619 6 6 0.000009201 -0.000000000 -0.000021495 7 1 -0.000019648 0.000000000 0.000023455 8 1 -0.000041526 0.000000000 0.000020339 9 7 0.000082286 -0.000000000 0.000254096 10 7 0.000334502 -0.000000000 -0.000028794 11 8 -0.000126549 0.000000000 -0.000130795 12 1 -0.000108061 0.000000000 0.000015721 13 1 -0.000010855 0.000000000 -0.000019268 14 1 -0.000006695 0.000000000 -0.000029475 15 1 -0.000015872 0.000000000 0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348496 RMS 0.000097584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258474 RMS 0.000056873 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 --- 0.00241 0.00817 0.01676 0.01713 0.01855 Eigenvalues --- 0.02281 0.02339 0.02444 0.02676 0.02783 Eigenvalues --- 0.02863 0.04205 0.11041 0.11522 0.11613 Eigenvalues --- 0.12028 0.12502 0.12925 0.17910 0.19166 Eigenvalues --- 0.19422 0.20011 0.22222 0.30085 0.30857 Eigenvalues --- 0.35739 0.35968 0.36112 0.36359 0.36713 Eigenvalues --- 0.38096 0.42190 0.42790 0.44713 0.47321 Eigenvalues --- 0.47528 0.50251 0.51978 0.82666 Angle between quadratic step and forces= 28.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031446 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63663 -0.00011 0.00000 -0.00025 -0.00025 2.63638 R2 2.64119 -0.00003 0.00000 -0.00003 -0.00003 2.64115 R3 2.05201 0.00001 0.00000 0.00005 0.00005 2.05206 R4 2.63401 0.00000 0.00000 0.00008 0.00008 2.63409 R5 2.05293 -0.00001 0.00000 -0.00003 -0.00003 2.05290 R6 2.64591 -0.00010 0.00000 -0.00027 -0.00027 2.64564 R7 2.05490 -0.00002 0.00000 -0.00006 -0.00006 2.05484 R8 2.64942 -0.00005 0.00000 -0.00012 -0.00012 2.64930 R9 2.65785 0.00021 0.00000 0.00069 0.00069 2.65854 R10 2.63119 -0.00003 0.00000 -0.00004 -0.00004 2.63114 R11 2.04738 -0.00005 0.00000 -0.00014 -0.00014 2.04724 R12 2.05321 -0.00002 0.00000 -0.00007 -0.00007 2.05314 R13 2.53154 0.00026 0.00000 0.00072 0.00072 2.53225 R14 1.93147 0.00001 0.00000 -0.00002 -0.00002 1.93145 R15 2.31538 -0.00018 0.00000 -0.00039 -0.00039 2.31499 A1 2.08390 0.00004 0.00000 0.00025 0.00025 2.08415 A2 2.09975 -0.00003 0.00000 -0.00022 -0.00022 2.09953 A3 2.09954 -0.00001 0.00000 -0.00003 -0.00003 2.09951 A4 2.10123 -0.00001 0.00000 -0.00009 -0.00009 2.10114 A5 2.09965 -0.00002 0.00000 -0.00020 -0.00020 2.09946 A6 2.08231 0.00003 0.00000 0.00028 0.00028 2.08259 A7 2.09096 -0.00003 0.00000 -0.00021 -0.00021 2.09075 A8 2.09924 0.00001 0.00000 0.00001 0.00001 2.09925 A9 2.09298 0.00003 0.00000 0.00020 0.00020 2.09318 A10 2.09856 0.00006 0.00000 0.00037 0.00037 2.09892 A11 2.06489 -0.00005 0.00000 -0.00026 -0.00026 2.06463 A12 2.11974 -0.00001 0.00000 -0.00010 -0.00010 2.11963 A13 2.08053 -0.00003 0.00000 -0.00018 -0.00018 2.08036 A14 2.08879 0.00002 0.00000 0.00010 0.00010 2.08889 A15 2.11386 0.00001 0.00000 0.00008 0.00008 2.11394 A16 2.11120 -0.00003 0.00000 -0.00014 -0.00014 2.11105 A17 2.09455 -0.00001 0.00000 -0.00013 -0.00013 2.09442 A18 2.07743 0.00003 0.00000 0.00027 0.00027 2.07771 A19 2.15207 -0.00005 0.00000 -0.00033 -0.00033 2.15175 A20 2.11652 -0.00008 0.00000 -0.00070 -0.00070 2.11582 A21 2.01459 0.00013 0.00000 0.00103 0.00103 2.01562 A22 1.97458 0.00004 0.00000 0.00018 0.00018 1.97476 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.944162D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3977 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4002 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.402 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4065 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3924 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3396 -DE/DX = 0.0003 ! ! R14 R(9,12) 1.0221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2252 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 119.3987 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.3066 -DE/DX = 0.0 ! ! A3 A(6,1,15) 120.2947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3914 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3012 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.3075 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8032 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.2777 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9192 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2384 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 118.3096 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 121.4521 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2058 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.679 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.1153 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9627 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0091 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.0282 -DE/DX = 0.0 ! ! A19 A(4,9,10) 123.3046 -DE/DX = 0.0 ! ! A20 A(4,9,12) 121.2677 -DE/DX = -0.0001 ! ! A21 A(10,9,12) 115.4277 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 113.1349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 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(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 180.0 -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 ! ! D29 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,9,10,11) 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 0.141736D+01 0.360257D+01 0.120169D+02 x -0.141101D+01 -0.358642D+01 -0.119630D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134046D+00 0.340712D+00 0.113649D+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 0.805094D+02 0.119303D+02 0.132742D+02 aniso 0.902300D+02 0.133707D+02 0.148769D+02 xx 0.127268D+03 0.188592D+02 0.209837D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.278060D+02 0.412042D+01 0.458459D+01 zx 0.146333D+02 0.216843D+01 0.241270D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.864539D+02 0.128111D+02 0.142543D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08941442 0.00000000 -0.08700533 6 2.72086574 0.00000000 0.07823760 6 4.19319860 0.00000000 -2.10585648 6 3.02450541 0.00000000 -4.47967034 6 0.38162444 0.00000000 -4.66568710 6 -1.06034025 0.00000000 -2.46480478 1 -3.10802892 0.00000000 -2.61530781 1 -0.50472317 0.00000000 -6.51126397 7 4.56710384 0.00000000 -6.64405895 7 3.65092861 0.00000000 -9.00399582 8 5.30656209 -0.00000000 -10.62260105 1 6.49336555 -0.00000000 -6.50224981 1 6.24380088 -0.00000000 -1.97300234 1 3.64354109 0.00000000 1.91213546 1 -1.05507878 0.00000000 1.61619191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141736D+01 0.360257D+01 0.120169D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141736D+01 0.360257D+01 0.120169D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.805094D+02 0.119303D+02 0.132742D+02 aniso 0.902300D+02 0.133707D+02 0.148769D+02 xx 0.895744D+02 0.132736D+02 0.147688D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.278060D+02 0.412042D+01 0.458459D+01 zx -0.182142D+02 -0.269906D+01 -0.300311D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.124148D+03 0.183968D+02 0.204692D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\12-Mar-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H6ON2 tautomer\\0,1\C,0.0503097782,0.,0.0427496514\C,0.0949546 791,0.,1.4372820675\C,1.3192326111,0.,2.1036078908\C,2.5112809932,0.,1 .3691322859\C,2.4770078378,0.,-0.0324609914\C,1.245405602,0.,-0.681948 5011\H,1.2222110996,0.,-1.7682139705\H,3.4049086616,0.,-0.5917588652\N 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ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 9 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.2 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 12 13:08:06 2021.