Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/273118/Gau-2759.inp" -scrdir="/scratch/webmo-13362/273118/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=10GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------------ C7H5O4N para nitrobenzoic acid ------------------------------ 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 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.5 B9 1.05 B10 1.275 B11 1.09 B12 1.09 B13 1.52 B14 1.258 B15 1.48 B16 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. A14 120. A15 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 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(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,14) 1.52 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(4,12) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.5 estimate D2E/DX2 ! ! R14 R(8,11) 1.275 estimate D2E/DX2 ! ! R15 R(9,10) 1.05 estimate D2E/DX2 ! ! R16 R(14,15) 1.258 estimate D2E/DX2 ! ! R17 R(14,16) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,17) 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(3,4,12) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,12) 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(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A24 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A25 A(15,14,16) 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(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,14,16) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 5.100024 0.000000 -0.020000 10 1 0 6.009350 0.000000 -0.545000 11 8 0 3.800985 0.000000 -2.045000 12 1 0 3.411274 0.000000 1.969500 13 1 0 1.233653 0.000000 3.226750 14 7 0 -1.316359 0.000000 2.184500 15 8 0 -2.405819 0.000000 1.555500 16 8 0 -1.316359 0.000000 3.664500 17 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.100063 5.300643 4.427233 3.002962 2.632793 10 H 6.034013 6.323861 5.477140 4.052777 3.583727 11 O 4.316192 5.146350 4.906957 3.717006 2.441460 12 H 3.939000 3.454536 2.184034 1.090000 2.184034 13 H 3.454536 2.184034 1.090000 2.184034 3.454536 14 N 2.550459 1.520000 2.550459 3.859238 4.369000 15 O 2.864881 2.409382 3.685594 4.874885 5.115362 16 O 3.893759 2.598153 2.972639 4.397013 5.267322 17 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.927853 4.257374 1.500000 0.000000 10 H 4.778625 4.938417 2.219797 1.050000 0.000000 11 O 2.892649 2.578783 1.275000 2.405852 2.669621 12 H 3.454536 4.355242 2.767081 2.609595 3.615620 13 H 3.939000 5.029000 4.750285 5.048783 6.085506 14 N 3.859238 4.732519 5.909000 6.784525 7.817684 15 O 4.288175 4.951792 6.628150 7.669411 8.673360 16 O 5.065422 6.032240 6.771411 7.399020 8.449018 17 H 2.184034 2.514500 4.750285 6.066750 6.953318 11 12 13 14 15 11 O 0.000000 12 H 4.033371 0.000000 13 H 5.863663 2.514500 0.000000 14 N 6.638967 4.732519 2.754786 0.000000 15 O 7.175515 5.831806 4.004851 1.258000 0.000000 16 O 7.667177 5.022304 2.587312 1.480000 2.373774 17 H 4.976402 5.029000 4.355242 2.754786 2.559123 16 17 16 O 0.000000 17 H 4.225940 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.284769 -0.740250 0.000000 2 6 0 -0.051116 -1.452500 0.000000 3 6 0 1.182538 -0.740250 0.000000 4 6 0 1.182538 0.684250 0.000000 5 6 0 -0.051116 1.396500 0.000000 6 6 0 -1.284769 0.684250 0.000000 7 1 0 -2.228737 1.229250 0.000000 8 6 0 -0.051116 2.936500 0.000000 9 8 0 1.247922 3.686500 0.000000 10 1 0 1.247922 4.736500 0.000000 11 8 0 -1.155298 3.574000 0.000000 12 1 0 2.126505 1.229250 0.000000 13 1 0 2.126505 -1.285250 0.000000 14 7 0 -0.051116 -2.972500 0.000000 15 8 0 -1.140576 -3.601500 0.000000 16 8 0 1.230602 -3.712500 0.000000 17 1 0 -2.228737 -1.285250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282018 0.4287164 0.3704958 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 621.0770040524 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 7.13D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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 3 forward-backward iterations EnCoef did 2 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -625.229221219 A.U. after 21 cycles NFock= 21 Conv=0.62D-08 -V/T= 2.0118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22449 -19.20952 -19.18354 -19.17166 -14.57518 Alpha occ. eigenvalues -- -10.36705 -10.29669 -10.26842 -10.25363 -10.25063 Alpha occ. eigenvalues -- -10.25011 -10.24792 -1.17103 -1.06285 -0.99848 Alpha occ. eigenvalues -- -0.95994 -0.89931 -0.82521 -0.78814 -0.73670 Alpha occ. eigenvalues -- -0.65853 -0.64590 -0.60399 -0.56195 -0.53576 Alpha occ. eigenvalues -- -0.51213 -0.49779 -0.48891 -0.48484 -0.47065 Alpha occ. eigenvalues -- -0.46297 -0.43814 -0.43019 -0.40046 -0.39420 Alpha occ. eigenvalues -- -0.38477 -0.32757 -0.31989 -0.30536 -0.29590 Alpha occ. eigenvalues -- -0.29531 -0.28811 -0.28168 Alpha virt. eigenvalues -- -0.13754 -0.07415 -0.05246 0.01113 0.01122 Alpha virt. eigenvalues -- 0.02501 0.08705 0.11490 0.11803 0.13013 Alpha virt. eigenvalues -- 0.14531 0.15116 0.16558 0.21201 0.22093 Alpha virt. eigenvalues -- 0.23511 0.26416 0.29719 0.31768 0.34209 Alpha virt. eigenvalues -- 0.45898 0.46529 0.47425 0.48666 0.50293 Alpha virt. eigenvalues -- 0.51493 0.52327 0.53967 0.54615 0.55749 Alpha virt. eigenvalues -- 0.57114 0.57806 0.59658 0.60998 0.61431 Alpha virt. eigenvalues -- 0.66855 0.67509 0.71637 0.73562 0.76346 Alpha virt. eigenvalues -- 0.76501 0.77507 0.79030 0.80376 0.81005 Alpha virt. eigenvalues -- 0.81262 0.82828 0.85923 0.90494 0.90724 Alpha virt. eigenvalues -- 0.91676 0.92672 0.92732 0.94837 0.95945 Alpha virt. eigenvalues -- 0.98202 1.00995 1.01818 1.02891 1.05298 Alpha virt. eigenvalues -- 1.08624 1.11385 1.12090 1.16359 1.19728 Alpha virt. eigenvalues -- 1.20133 1.26306 1.28205 1.28847 1.29868 Alpha virt. eigenvalues -- 1.31744 1.37137 1.38210 1.38952 1.39767 Alpha virt. eigenvalues -- 1.42338 1.43047 1.44017 1.45872 1.50861 Alpha virt. eigenvalues -- 1.55298 1.60752 1.63957 1.64923 1.69255 Alpha virt. eigenvalues -- 1.70540 1.70952 1.72862 1.74664 1.75605 Alpha virt. eigenvalues -- 1.75642 1.81138 1.82909 1.84555 1.86450 Alpha virt. eigenvalues -- 1.86979 1.88975 1.91015 1.93425 1.94534 Alpha virt. eigenvalues -- 1.96000 1.99071 2.05360 2.05987 2.06581 Alpha virt. eigenvalues -- 2.07076 2.10730 2.14989 2.17208 2.19656 Alpha virt. eigenvalues -- 2.22636 2.25459 2.29913 2.33975 2.34168 Alpha virt. eigenvalues -- 2.36852 2.37940 2.47451 2.51033 2.51628 Alpha virt. eigenvalues -- 2.53854 2.58428 2.58792 2.62103 2.67300 Alpha virt. eigenvalues -- 2.72314 2.77858 2.81518 2.84764 2.87673 Alpha virt. eigenvalues -- 2.89621 2.91146 3.00572 3.09438 3.29137 Alpha virt. eigenvalues -- 3.53491 3.75896 3.78110 3.85031 3.98526 Alpha virt. eigenvalues -- 4.03613 4.05737 4.11187 4.24651 4.28184 Alpha virt. eigenvalues -- 4.39972 4.64359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055028 0.479664 -0.065326 -0.032601 -0.026373 0.449932 2 C 0.479664 4.822854 0.485201 -0.024171 -0.027978 -0.018102 3 C -0.065326 0.485201 5.044403 0.442507 -0.023558 -0.033137 4 C -0.032601 -0.024171 0.442507 5.062939 0.476650 -0.070696 5 C -0.026373 -0.027978 -0.023558 0.476650 4.886806 0.502858 6 C 0.449932 -0.018102 -0.033137 -0.070696 0.502858 5.028031 7 H -0.035127 0.002773 0.000238 0.004530 -0.033256 0.357248 8 C 0.005178 0.000056 0.003450 -0.033739 0.313139 -0.035262 9 O -0.000005 -0.000003 0.000218 0.002517 -0.058899 0.002543 10 H 0.000000 0.000000 -0.000001 -0.000409 0.004439 -0.000046 11 O 0.000793 -0.000011 -0.000049 0.003434 -0.072818 0.001327 12 H 0.000244 0.002783 -0.034988 0.361301 -0.033102 0.004059 13 H 0.004778 -0.031715 0.347843 -0.030472 0.002916 0.000124 14 N -0.038628 0.161676 -0.034800 0.003451 -0.000048 0.002768 15 O 0.002549 -0.065115 0.004406 -0.000018 -0.000008 0.000584 16 O 0.002304 -0.050806 0.005574 0.000580 -0.000004 -0.000004 17 H 0.351222 -0.030927 0.004996 0.000188 0.002889 -0.032746 7 8 9 10 11 12 1 C -0.035127 0.005178 -0.000005 0.000000 0.000793 0.000244 2 C 0.002773 0.000056 -0.000003 0.000000 -0.000011 0.002783 3 C 0.000238 0.003450 0.000218 -0.000001 -0.000049 -0.034988 4 C 0.004530 -0.033739 0.002517 -0.000409 0.003434 0.361301 5 C -0.033256 0.313139 -0.058899 0.004439 -0.072818 -0.033102 6 C 0.357248 -0.035262 0.002543 -0.000046 0.001327 0.004059 7 H 0.508150 -0.006396 0.000122 -0.000005 0.011114 -0.000125 8 C -0.006396 4.464684 0.231829 -0.003558 0.493342 -0.007268 9 O 0.000122 0.231829 8.317084 0.211880 -0.070784 0.007816 10 H -0.000005 -0.003558 0.211880 0.360213 0.003989 -0.000240 11 O 0.011114 0.493342 -0.070784 0.003989 8.079873 0.000097 12 H -0.000125 -0.007268 0.007816 -0.000240 0.000097 0.511866 13 H 0.000009 -0.000071 -0.000001 0.000000 0.000000 -0.003851 14 N -0.000046 0.000001 0.000000 0.000000 0.000000 -0.000044 15 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 17 H -0.003647 -0.000075 0.000000 0.000000 0.000001 0.000009 13 14 15 16 17 1 C 0.004778 -0.038628 0.002549 0.002304 0.351222 2 C -0.031715 0.161676 -0.065115 -0.050806 -0.030927 3 C 0.347843 -0.034800 0.004406 0.005574 0.004996 4 C -0.030472 0.003451 -0.000018 0.000580 0.000188 5 C 0.002916 -0.000048 -0.000008 -0.000004 0.002889 6 C 0.000124 0.002768 0.000584 -0.000004 -0.032746 7 H 0.000009 -0.000046 0.000002 0.000000 -0.003647 8 C -0.000071 0.000001 0.000000 0.000000 -0.000075 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.003851 -0.000044 0.000000 -0.000001 0.000009 13 H 0.501241 -0.006365 0.000137 0.014894 -0.000108 14 N -0.006365 6.226256 0.246191 0.224931 -0.009028 15 O 0.000137 0.246191 8.161290 -0.062894 0.013201 16 O 0.014894 0.224931 -0.062894 8.226675 0.000069 17 H -0.000108 -0.009028 0.013201 0.000069 0.510397 Mulliken charges: 1 1 C -0.153631 2 C 0.293819 3 C -0.146975 4 C -0.165992 5 C 0.086349 6 C -0.159480 7 H 0.194419 8 C 0.574690 9 O -0.644315 10 H 0.423738 11 O -0.450308 12 H 0.191442 13 H 0.200641 14 N 0.223686 15 O -0.300325 16 O -0.361318 17 H 0.193561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039929 2 C 0.293819 3 C 0.053666 4 C 0.025450 5 C 0.086349 6 C 0.034939 8 C 0.574690 9 O -0.220577 11 O -0.450308 14 N 0.223686 15 O -0.300325 16 O -0.361318 Electronic spatial extent (au): = 2681.6381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5859 Y= 4.0516 Z= 0.0000 Tot= 4.0937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3101 YY= -80.8399 ZZ= -67.3762 XY= 10.1677 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5319 YY= -9.9978 ZZ= 3.4659 XY= 10.1677 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1695 YYY= 135.6588 ZZZ= 0.0000 XYY= 31.2828 XXY= 1.1554 XXZ= 0.0000 XZZ= -0.4160 YZZ= -2.5208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.1911 YYYY= -2571.3890 ZZZZ= -60.4670 XXXY= 0.8012 XXXZ= 0.0000 YYYX= 232.7673 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -561.6210 XXZZ= -99.4519 YYZZ= -437.6150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5995 N-N= 6.210770040524D+02 E-N=-2.702059016370D+03 KE= 6.179171510454D+02 Symmetry A' KE= 5.945336878574D+02 Symmetry A" KE= 2.338346318808D+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 0.012252415 0.000000000 0.005597056 2 6 0.004851158 0.000000000 0.005587069 3 6 0.000703063 0.000000000 -0.011052314 4 6 -0.023799509 0.000000000 -0.005884820 5 6 0.020406146 0.000000000 0.016158521 6 6 -0.004471672 0.000000000 0.018616224 7 1 0.001064884 0.000000000 0.004670033 8 6 0.047224363 0.000000000 -0.083605324 9 8 -0.030530513 0.000000000 -0.020859403 10 1 -0.063501841 0.000000000 0.008125528 11 8 0.001336290 0.000000000 0.094512485 12 1 -0.003861902 0.000000000 -0.002396575 13 1 -0.002949080 0.000000000 -0.004458174 14 7 -0.035614744 0.000000000 0.081492670 15 8 0.060561480 0.000000000 0.025414974 16 8 0.012992383 0.000000000 -0.135006105 17 1 0.003337077 0.000000000 0.003088155 ------------------------------------------------------------------- Cartesian Forces: Max 0.135006105 RMS 0.033235776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135004427 RMS 0.027293276 Search for a local minimum. Step number 1 out of a maximum of 86 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 0.00237 0.00281 0.00369 Eigenvalues --- 0.01254 0.01336 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.30367 Eigenvalues --- 0.32377 0.34570 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38761 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 0.80350 RFO step: Lambda=-1.14582199D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.07196135 RMS(Int)= 0.00088234 Iteration 2 RMS(Cart)= 0.00092598 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001309 ClnCor: largest displacement from symmetrization is 4.12D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02660 0.00000 -0.03001 -0.02998 2.66193 R2 2.69191 -0.03233 0.00000 -0.03633 -0.03633 2.65559 R3 2.05980 -0.00443 0.00000 -0.00573 -0.00573 2.05408 R4 2.69191 -0.02923 0.00000 -0.03291 -0.03289 2.65903 R5 2.87238 -0.04691 0.00000 -0.06701 -0.06701 2.80537 R6 2.69191 -0.03095 0.00000 -0.03468 -0.03468 2.65723 R7 2.05980 -0.00446 0.00000 -0.00576 -0.00576 2.05404 R8 2.69191 -0.01970 0.00000 -0.02195 -0.02197 2.66994 R9 2.05980 -0.00454 0.00000 -0.00587 -0.00587 2.05394 R10 2.69191 -0.02311 0.00000 -0.02582 -0.02585 2.66607 R11 2.91018 -0.03847 0.00000 -0.05749 -0.05749 2.85268 R12 2.05980 -0.00467 0.00000 -0.00603 -0.00603 2.05377 R13 2.83459 -0.08780 0.00000 -0.11969 -0.11969 2.71490 R14 2.40940 -0.09451 0.00000 -0.06559 -0.06559 2.34381 R15 1.98421 -0.05906 0.00000 -0.06874 -0.06874 1.91547 R16 2.37728 -0.06516 0.00000 -0.04241 -0.04241 2.33487 R17 2.79679 -0.13500 0.00000 -0.17526 -0.17526 2.62153 A1 2.09440 -0.00675 0.00000 -0.01186 -0.01184 2.08256 A2 2.09440 0.00234 0.00000 0.00367 0.00366 2.09806 A3 2.09440 0.00441 0.00000 0.00819 0.00818 2.10257 A4 2.09440 0.01485 0.00000 0.02440 0.02445 2.11884 A5 2.09440 -0.00678 0.00000 -0.01114 -0.01116 2.08323 A6 2.09440 -0.00807 0.00000 -0.01326 -0.01329 2.08111 A7 2.09440 -0.00854 0.00000 -0.01485 -0.01483 2.07957 A8 2.09440 0.00124 0.00000 0.00082 0.00081 2.09520 A9 2.09440 0.00731 0.00000 0.01403 0.01402 2.10841 A10 2.09440 -0.00205 0.00000 -0.00282 -0.00285 2.09155 A11 2.09440 0.00118 0.00000 0.00174 0.00175 2.09615 A12 2.09440 0.00088 0.00000 0.00108 0.00110 2.09549 A13 2.09440 0.00558 0.00000 0.01003 0.00998 2.10437 A14 2.09440 0.00452 0.00000 0.00697 0.00699 2.10139 A15 2.09440 -0.01010 0.00000 -0.01699 -0.01697 2.07743 A16 2.09440 -0.00309 0.00000 -0.00489 -0.00491 2.08948 A17 2.09440 0.00264 0.00000 0.00483 0.00484 2.09924 A18 2.09440 0.00045 0.00000 0.00006 0.00007 2.09447 A19 2.09440 -0.03638 0.00000 -0.05962 -0.05962 2.03477 A20 2.09440 0.01980 0.00000 0.03245 0.03245 2.12684 A21 2.09440 0.01658 0.00000 0.02718 0.02718 2.12157 A22 2.09440 -0.04904 0.00000 -0.10672 -0.10672 1.98767 A23 2.09440 -0.00099 0.00000 -0.00162 -0.00162 2.09277 A24 2.09440 -0.01768 0.00000 -0.02897 -0.02897 2.06543 A25 2.09440 0.01867 0.00000 0.03059 0.03059 2.12499 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.135004 0.000450 NO RMS Force 0.027293 0.000300 NO Maximum Displacement 0.369407 0.001800 NO RMS Displacement 0.071719 0.001200 NO Predicted change in Energy=-5.316700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024758 0.000000 0.004033 2 6 0 0.039625 0.000000 1.412589 3 6 0 1.248312 0.000000 2.133001 4 6 0 2.465415 0.000000 1.428793 5 6 0 2.460076 0.000000 0.015929 6 6 0 1.242664 0.000000 -0.697041 7 1 0 1.249320 0.000000 -1.783829 8 6 0 3.759202 0.000000 -0.752894 9 8 0 4.966828 0.000000 0.025338 10 1 0 5.813869 0.000000 -0.531400 11 8 0 3.786085 0.000000 -1.992894 12 1 0 3.408148 0.000000 1.969714 13 1 0 1.234086 0.000000 3.219861 14 7 0 -1.246477 0.000000 2.154074 15 8 0 -2.315119 0.000000 1.533905 16 8 0 -1.207141 0.000000 3.540772 17 1 0 -0.920309 0.000000 -0.532950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408634 0.000000 3 C 2.455522 1.407096 0.000000 4 C 2.826083 2.425844 1.406147 0.000000 5 C 2.435347 2.794502 2.439337 1.412874 0.000000 6 C 1.405276 2.428547 2.830048 2.452405 1.410822 7 H 2.167027 3.417668 3.916831 3.435088 2.169115 8 C 3.810382 4.304018 3.825305 2.536463 1.509576 9 O 4.942116 5.118769 4.274296 2.868232 2.506770 10 H 5.813819 6.092699 5.286146 3.880013 3.398161 11 O 4.258556 5.062932 4.843893 3.667712 2.407005 12 H 3.912957 3.414285 2.166000 1.086896 2.171662 13 H 3.435699 2.166327 1.086954 2.173499 3.430485 14 N 2.497742 1.484539 2.494877 3.782086 4.279041 15 O 2.795628 2.357867 3.613441 4.781690 5.010662 16 O 3.745143 2.466493 2.830383 4.236522 5.086550 17 H 1.086970 2.169469 3.436599 3.912999 3.424656 6 7 8 9 10 6 C 0.000000 7 H 1.086809 0.000000 8 C 2.517158 2.713363 0.000000 9 O 3.793578 4.134362 1.436664 0.000000 10 H 4.574205 4.733253 2.066571 1.013624 0.000000 11 O 2.854510 2.545365 1.240292 2.338250 2.499575 12 H 3.435245 4.330084 2.745147 2.492003 3.470311 13 H 3.916912 5.003714 4.707334 4.913079 5.919997 14 N 3.784796 4.662197 5.788547 6.567852 7.553823 15 O 4.199398 4.869557 6.490518 7.436567 8.387248 16 O 4.894957 5.863922 6.565069 7.104659 8.116475 17 H 2.169188 2.504394 4.684677 5.913550 6.734178 11 12 13 14 15 11 O 0.000000 12 H 3.980590 0.000000 13 H 5.803923 2.507871 0.000000 14 N 6.521045 4.658275 2.699833 0.000000 15 O 7.047198 5.739837 3.929289 1.235559 0.000000 16 O 7.453440 4.875359 2.462230 1.387256 2.292407 17 H 4.927635 4.999887 4.327241 2.706748 2.493469 16 17 16 O 0.000000 17 H 4.083808 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 0.011687 -1.467189 0.000000 2 6 0 1.217646 -0.739238 0.000000 3 6 0 1.224633 0.667840 0.000000 4 6 0 0.000000 1.358870 0.000000 5 6 0 -1.214508 0.636940 0.000000 6 6 0 -1.210654 -0.773876 0.000000 7 1 0 -2.150330 -1.319919 0.000000 8 6 0 -2.536453 1.365830 0.000000 9 8 0 -2.479115 2.801349 0.000000 10 1 0 -3.388812 3.248434 0.000000 11 8 0 -3.618394 0.759425 0.000000 12 1 0 -0.012621 2.445693 0.000000 13 1 0 2.168214 1.207399 0.000000 14 7 0 2.509426 -1.470785 0.000000 15 8 0 2.517699 -2.706317 0.000000 16 8 0 3.684131 -0.732851 0.000000 17 1 0 0.028886 -2.554022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8311636 0.4526068 0.3902234 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 635.8670560731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 6.46D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864158 0.000000 0.000000 -0.503220 Ang= -60.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.286803864 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0106 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 0.005099277 0.000000000 0.001616620 2 6 0.001223758 0.000000000 0.004365085 3 6 0.002332757 0.000000000 -0.004540877 4 6 -0.013264438 0.000000000 -0.002882718 5 6 0.015071095 0.000000000 0.010606301 6 6 -0.003315818 0.000000000 0.010236849 7 1 0.001377948 0.000000000 0.002267031 8 6 0.036794844 0.000000000 -0.039450497 9 8 -0.023701267 0.000000000 -0.019584706 10 1 -0.038119249 0.000000000 0.006109137 11 8 0.001556711 0.000000000 0.048046138 12 1 -0.001928668 0.000000000 -0.001681058 13 1 -0.002260338 0.000000000 -0.002958660 14 7 -0.016053409 0.000000000 0.088799860 15 8 0.028345001 0.000000000 0.009801888 16 8 0.005356684 0.000000000 -0.113228209 17 1 0.001485112 0.000000000 0.002477817 ------------------------------------------------------------------- Cartesian Forces: Max 0.113228209 RMS 0.024374298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113033841 RMS 0.017988891 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.76D-02 DEPred=-5.32D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00281 0.00369 Eigenvalues --- 0.01264 0.01343 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15822 Eigenvalues --- 0.16000 0.16000 0.16000 0.16211 0.19942 Eigenvalues --- 0.22009 0.23017 0.24271 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25153 0.25747 0.28979 Eigenvalues --- 0.31240 0.33767 0.34813 0.34813 0.34813 Eigenvalues --- 0.34859 0.38393 0.38659 0.40083 0.41788 Eigenvalues --- 0.41790 0.41790 0.45305 0.76170 0.83354 RFO step: Lambda=-1.61756303D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.26232. Iteration 1 RMS(Cart)= 0.06849153 RMS(Int)= 0.02564533 Iteration 2 RMS(Cart)= 0.02154290 RMS(Int)= 0.00268112 Iteration 3 RMS(Cart)= 0.00251239 RMS(Int)= 0.00001697 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001697 ClnCor: largest displacement from symmetrization is 2.15D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66193 -0.01298 -0.03785 0.01284 -0.02497 2.63696 R2 2.65559 -0.01473 -0.04586 0.02097 -0.02489 2.63070 R3 2.05408 -0.00252 -0.00723 0.00079 -0.00644 2.04764 R4 2.65903 -0.01311 -0.04152 0.02006 -0.02142 2.63760 R5 2.80537 -0.02259 -0.08459 0.04183 -0.04276 2.76262 R6 2.65723 -0.01421 -0.04378 0.01941 -0.02438 2.63286 R7 2.05404 -0.00293 -0.00727 -0.00167 -0.00894 2.04510 R8 2.66994 -0.00930 -0.02773 0.01095 -0.01682 2.65312 R9 2.05394 -0.00251 -0.00741 0.00122 -0.00618 2.04775 R10 2.66607 -0.01035 -0.03263 0.01583 -0.01683 2.64924 R11 2.85268 -0.01771 -0.07257 0.04423 -0.02835 2.82434 R12 2.05377 -0.00226 -0.00761 0.00324 -0.00437 2.04940 R13 2.71490 -0.05926 -0.15108 -0.04184 -0.19293 2.52198 R14 2.34381 -0.04800 -0.08279 0.00930 -0.07350 2.27032 R15 1.91547 -0.03521 -0.08677 -0.00376 -0.09053 1.82494 R16 2.33487 -0.02943 -0.05353 0.01529 -0.03824 2.29662 R17 2.62153 -0.11303 -0.22123 -0.20144 -0.42268 2.19885 A1 2.08256 -0.00338 -0.01494 0.00783 -0.00707 2.07548 A2 2.09806 0.00024 0.00462 -0.01352 -0.00891 2.08914 A3 2.10257 0.00315 0.01032 0.00568 0.01599 2.11856 A4 2.11884 0.00654 0.03086 -0.02437 0.00656 2.12540 A5 2.08323 -0.00419 -0.01409 0.00100 -0.01312 2.07011 A6 2.08111 -0.00235 -0.01677 0.02336 0.00656 2.08767 A7 2.07957 -0.00379 -0.01872 0.01473 -0.00396 2.07561 A8 2.09520 -0.00047 0.00102 -0.01129 -0.01028 2.08492 A9 2.10841 0.00426 0.01770 -0.00345 0.01424 2.12265 A10 2.09155 -0.00015 -0.00359 0.00930 0.00567 2.09722 A11 2.09615 0.00058 0.00221 0.00054 0.00277 2.09891 A12 2.09549 -0.00043 0.00138 -0.00984 -0.00844 2.08705 A13 2.10437 0.00091 0.01259 -0.02352 -0.01099 2.09338 A14 2.10139 0.00458 0.00882 0.01554 0.02440 2.12578 A15 2.07743 -0.00549 -0.02142 0.00798 -0.01341 2.06402 A16 2.08948 -0.00013 -0.00620 0.01602 0.00979 2.09927 A17 2.09924 0.00150 0.00611 0.00078 0.00691 2.10614 A18 2.09447 -0.00137 0.00009 -0.01681 -0.01670 2.07777 A19 2.03477 -0.02194 -0.07526 0.00765 -0.06761 1.96716 A20 2.12684 0.01402 0.04096 0.01337 0.05432 2.18116 A21 2.12157 0.00792 0.03430 -0.02102 0.01329 2.13486 A22 1.98767 -0.03032 -0.13472 0.03699 -0.09773 1.88994 A23 2.09277 -0.00147 -0.00205 -0.00717 -0.00922 2.08355 A24 2.06543 -0.01049 -0.03657 0.00518 -0.03138 2.03404 A25 2.12499 0.01196 0.03862 0.00199 0.04061 2.16559 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.113034 0.000450 NO RMS Force 0.017989 0.000300 NO Maximum Displacement 0.436972 0.001800 NO RMS Displacement 0.081148 0.001200 NO Predicted change in Energy=-5.103943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048179 0.000000 0.032113 2 6 0 0.070191 0.000000 1.427357 3 6 0 1.268184 0.000000 2.143566 4 6 0 2.472290 0.000000 1.442661 5 6 0 2.471267 0.000000 0.038689 6 6 0 1.255954 0.000000 -0.660154 7 1 0 1.272096 0.000000 -1.744529 8 6 0 3.740943 0.000000 -0.749776 9 8 0 4.828120 0.000000 0.024259 10 1 0 5.606771 0.000000 -0.546977 11 8 0 3.806568 0.000000 -1.949382 12 1 0 3.415079 0.000000 1.976880 13 1 0 1.241451 0.000000 3.225459 14 7 0 -1.202037 0.000000 2.147516 15 8 0 -2.242579 0.000000 1.519600 16 8 0 -1.141738 0.000000 3.309537 17 1 0 -0.901398 0.000000 -0.489818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395418 0.000000 3 C 2.438575 1.395759 0.000000 4 C 2.804632 2.402148 1.393248 0.000000 5 C 2.423097 2.773729 2.424442 1.403972 0.000000 6 C 1.392104 2.400779 2.803747 2.429260 1.401916 7 H 2.157413 3.391967 3.888098 3.405679 2.148925 8 C 3.774634 4.267826 3.806043 2.533034 1.494575 9 O 4.779947 4.960501 4.143019 2.749872 2.356896 10 H 5.588675 5.878070 5.105130 3.712630 3.189731 11 O 4.248743 5.036158 4.816183 3.645032 2.394881 12 H 3.888205 3.389728 2.153356 1.083624 2.155775 13 H 3.409011 2.145931 1.082223 2.166410 3.415838 14 N 2.457228 1.461914 2.470224 3.741323 4.235601 15 O 2.731334 2.314608 3.565781 4.715496 4.940996 16 O 3.486747 2.238609 2.677165 4.067730 4.873628 17 H 1.083563 2.149314 3.412009 3.887962 3.413824 6 7 8 9 10 6 C 0.000000 7 H 1.084495 0.000000 8 C 2.486605 2.661718 0.000000 9 O 3.637140 3.971639 1.334572 0.000000 10 H 4.352288 4.497059 1.876816 0.965716 0.000000 11 O 2.857926 2.542738 1.201400 2.222347 2.281988 12 H 3.408192 4.294330 2.746059 2.410273 3.342658 13 H 3.885640 4.970083 4.695738 4.807481 5.769513 14 N 3.731586 4.611871 5.729516 6.393044 7.322578 15 O 4.122021 4.796611 6.399422 7.227089 8.116836 16 O 4.637604 5.600909 6.349693 6.814122 7.772713 17 H 2.164067 2.509657 4.649614 5.752535 6.508420 11 12 13 14 15 11 O 0.000000 12 H 3.945732 0.000000 13 H 5.775708 2.506712 0.000000 14 N 6.470758 4.620268 2.670692 0.000000 15 O 6.973236 5.676107 3.879229 1.215321 0.000000 16 O 7.220939 4.747689 2.384672 1.163584 2.101362 17 H 4.929024 4.971577 4.288950 2.654415 2.415890 16 17 16 O 0.000000 17 H 3.806949 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.240062 -0.725808 0.000000 2 6 0 -0.028227 -1.417652 0.000000 3 6 0 1.198376 -0.751628 0.000000 4 6 0 1.208652 0.641582 0.000000 5 6 0 0.000000 1.355933 0.000000 6 6 0 -1.220483 0.666158 0.000000 7 1 0 -2.145376 1.232466 0.000000 8 6 0 -0.031666 2.850172 0.000000 9 8 0 1.188243 3.391378 0.000000 10 1 0 1.093361 4.352422 0.000000 11 8 0 -1.030507 3.517763 0.000000 12 1 0 2.148642 1.180711 0.000000 13 1 0 2.115736 -1.325785 0.000000 14 7 0 -0.056640 -2.879289 0.000000 15 8 0 -1.127055 -3.454804 0.000000 16 8 0 0.974008 -3.419374 0.000000 17 1 0 -2.172937 -1.277039 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0541181 0.4728551 0.4094603 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 654.7022766221 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.89D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.859981 0.000000 0.000000 0.510327 Ang= 61.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.312095418 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0082 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 0.001306478 0.000000000 -0.000665555 2 6 0.009880327 0.000000000 -0.017155294 3 6 -0.001338991 0.000000000 -0.000414463 4 6 -0.001551900 0.000000000 -0.001157494 5 6 -0.001608386 0.000000000 0.001843237 6 6 0.000140175 0.000000000 0.000597837 7 1 0.000435273 0.000000000 -0.000129818 8 6 -0.009728475 0.000000000 0.009146846 9 8 0.006914219 0.000000000 0.020708816 10 1 0.005015427 0.000000000 -0.007222770 11 8 -0.002445589 0.000000000 -0.022793987 12 1 -0.000305976 0.000000000 0.000483214 13 1 0.000447988 0.000000000 0.000564558 14 7 0.006747447 0.000000000 -0.075430797 15 8 -0.021230715 0.000000000 -0.026311998 16 8 0.007393171 0.000000000 0.117186946 17 1 -0.000070473 0.000000000 0.000750724 ------------------------------------------------------------------- Cartesian Forces: Max 0.117186946 RMS 0.020925379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117408851 RMS 0.014688872 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.53D-02 DEPred=-5.10D-02 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.09D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00279 0.00369 Eigenvalues --- 0.01263 0.01343 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15975 Eigenvalues --- 0.16000 0.16000 0.16002 0.16440 0.22002 Eigenvalues --- 0.22970 0.24032 0.24482 0.25000 0.25000 Eigenvalues --- 0.25000 0.25060 0.25450 0.28974 0.30783 Eigenvalues --- 0.33315 0.34810 0.34813 0.34813 0.34845 Eigenvalues --- 0.38343 0.38620 0.39997 0.41785 0.41790 Eigenvalues --- 0.41790 0.44723 0.53039 0.75991 0.86825 RFO step: Lambda=-7.49803212D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.27943. Iteration 1 RMS(Cart)= 0.02836883 RMS(Int)= 0.00056009 Iteration 2 RMS(Cart)= 0.00063152 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 2.76D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.00099 0.00698 -0.01228 -0.00530 2.63166 R2 2.63070 -0.00158 0.00695 -0.01321 -0.00625 2.62444 R3 2.04764 -0.00030 0.00180 -0.00369 -0.00189 2.04575 R4 2.63760 -0.00196 0.00599 -0.01240 -0.00641 2.63119 R5 2.76262 0.01378 0.01195 0.00830 0.02024 2.78286 R6 2.63286 -0.00187 0.00681 -0.01351 -0.00670 2.62616 R7 2.04510 0.00055 0.00250 -0.00312 -0.00062 2.04448 R8 2.65312 -0.00126 0.00470 -0.00926 -0.00456 2.64857 R9 2.04775 -0.00003 0.00173 -0.00303 -0.00130 2.04646 R10 2.64924 -0.00141 0.00470 -0.00949 -0.00479 2.64444 R11 2.82434 -0.00012 0.00792 -0.01740 -0.00947 2.81486 R12 2.04940 0.00014 0.00122 -0.00186 -0.00064 2.04876 R13 2.52198 0.01755 0.05391 -0.05748 -0.00357 2.51840 R14 2.27032 0.02262 0.02054 -0.00088 0.01966 2.28997 R15 1.82494 0.00831 0.02530 -0.02492 0.00038 1.82532 R16 2.29662 0.03178 0.01069 0.01737 0.02806 2.32468 R17 2.19885 0.11741 0.11811 0.03970 0.15781 2.35666 A1 2.07548 -0.00062 0.00198 -0.00688 -0.00490 2.07058 A2 2.08914 -0.00040 0.00249 -0.00867 -0.00618 2.08296 A3 2.11856 0.00101 -0.00447 0.01555 0.01108 2.12964 A4 2.12540 0.00124 -0.00183 0.00891 0.00709 2.13249 A5 2.07011 0.00126 0.00367 -0.00447 -0.00081 2.06931 A6 2.08767 -0.00250 -0.00183 -0.00444 -0.00628 2.08139 A7 2.07561 -0.00075 0.00111 -0.00586 -0.00475 2.07086 A8 2.08492 0.00084 0.00287 -0.00473 -0.00186 2.08306 A9 2.12265 -0.00009 -0.00398 0.01059 0.00661 2.12926 A10 2.09722 -0.00011 -0.00158 0.00290 0.00131 2.09853 A11 2.09891 -0.00053 -0.00077 0.00000 -0.00078 2.09814 A12 2.08705 0.00064 0.00236 -0.00290 -0.00054 2.08651 A13 2.09338 0.00077 0.00307 -0.00291 0.00016 2.09354 A14 2.12578 0.00161 -0.00682 0.01812 0.01130 2.13709 A15 2.06402 -0.00238 0.00375 -0.01521 -0.01146 2.05256 A16 2.09927 -0.00054 -0.00274 0.00383 0.00109 2.10037 A17 2.10614 0.00072 -0.00193 0.00866 0.00673 2.11287 A18 2.07777 -0.00018 0.00467 -0.01249 -0.00782 2.06995 A19 1.96716 -0.00059 0.01889 -0.04245 -0.02356 1.94360 A20 2.18116 -0.00389 -0.01518 0.02086 0.00568 2.18684 A21 2.13486 0.00448 -0.00371 0.02159 0.01788 2.15274 A22 1.88994 -0.00520 0.02731 -0.10843 -0.08112 1.80882 A23 2.08355 -0.01675 0.00258 -0.05191 -0.04934 2.03421 A24 2.03404 0.00694 0.00877 0.00036 0.00913 2.04317 A25 2.16559 0.00981 -0.01135 0.05156 0.04021 2.20581 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.117409 0.000450 NO RMS Force 0.014689 0.000300 NO Maximum Displacement 0.151066 0.001800 NO RMS Displacement 0.028575 0.001200 NO Predicted change in Energy=-1.313522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059320 0.000000 0.027165 2 6 0 0.080678 0.000000 1.419616 3 6 0 1.270351 0.000000 2.143055 4 6 0 2.473329 0.000000 1.447266 5 6 0 2.478037 0.000000 0.045714 6 6 0 1.267897 0.000000 -0.657011 7 1 0 1.297115 0.000000 -1.740776 8 6 0 3.737751 0.000000 -0.749216 9 8 0 4.810610 0.000000 0.041362 10 1 0 5.550804 0.000000 -0.579208 11 8 0 3.802087 0.000000 -1.959309 12 1 0 3.413620 0.000000 1.984488 13 1 0 1.233482 0.000000 3.224319 14 7 0 -1.201773 0.000000 2.143458 15 8 0 -2.221546 0.000000 1.455430 16 8 0 -1.150065 0.000000 3.389477 17 1 0 -0.892358 0.000000 -0.488830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392615 0.000000 3 C 2.437948 1.392367 0.000000 4 C 2.800737 2.392811 1.389704 0.000000 5 C 2.418788 2.763140 2.420196 1.401561 0.000000 6 C 1.388796 2.392043 2.800068 2.425088 1.399379 7 H 2.158183 3.386414 3.883924 3.398102 2.141524 8 C 3.759471 4.251825 3.801749 2.534423 1.489561 9 O 4.751311 4.926646 4.117104 2.727535 2.332577 10 H 5.524860 5.823880 5.072770 3.684759 3.135669 11 O 4.237261 5.026532 4.820693 3.656549 2.402753 12 H 3.883612 3.380470 2.149126 1.082937 2.152710 13 H 3.405943 2.141473 1.081892 2.166827 3.413569 14 N 2.463545 1.472626 2.472124 3.740462 4.235745 15 O 2.691150 2.302502 3.558956 4.694882 4.906463 16 O 3.573200 2.322731 2.722495 4.111103 4.933952 17 H 1.082563 2.142187 3.406483 3.882824 3.412521 6 7 8 9 10 6 C 0.000000 7 H 1.084159 0.000000 8 C 2.471575 2.634368 0.000000 9 O 3.610892 3.939628 1.332681 0.000000 10 H 4.283613 4.409434 1.821006 0.965916 0.000000 11 O 2.849228 2.514486 1.211802 2.240492 2.227709 12 H 3.403182 4.284529 2.752853 2.393182 3.337678 13 H 3.881483 4.965503 4.696844 4.788221 5.753789 14 N 3.733885 4.618627 5.724200 6.369267 7.280811 15 O 4.079046 4.753600 6.354029 7.172922 8.034250 16 O 4.713874 5.684030 6.404649 6.836631 7.787946 17 H 2.166792 2.522135 4.637426 5.727561 6.443796 11 12 13 14 15 11 O 0.000000 12 H 3.962883 0.000000 13 H 5.785130 2.508024 0.000000 14 N 6.470805 4.618130 2.664343 0.000000 15 O 6.924204 5.659946 3.881518 1.230170 0.000000 16 O 7.289261 4.775061 2.389261 1.247092 2.211020 17 H 4.919362 4.965758 4.278629 2.650411 2.355183 16 17 16 O 0.000000 17 H 3.886860 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.237128 -0.720789 0.000000 2 6 0 -0.024380 -1.405347 0.000000 3 6 0 1.200712 -0.743657 0.000000 4 6 0 1.207444 0.646031 0.000000 5 6 0 0.000000 1.357685 0.000000 6 6 0 -1.217546 0.667870 0.000000 7 1 0 -2.138301 1.240242 0.000000 8 6 0 -0.050203 2.846400 0.000000 9 8 0 1.173870 3.373360 0.000000 10 1 0 1.011887 4.325597 0.000000 11 8 0 -1.062275 3.512864 0.000000 12 1 0 2.145891 1.186468 0.000000 13 1 0 2.115446 -1.321371 0.000000 14 7 0 -0.047019 -2.877799 0.000000 15 8 0 -1.155769 -3.410709 0.000000 16 8 0 1.054651 -3.462231 0.000000 17 1 0 -2.163000 -1.281772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9800959 0.4746408 0.4094306 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 651.9307903097 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.79D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002173 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.319081743 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0088 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 -0.001533730 0.000000000 -0.001207711 2 6 0.001086960 0.000000000 0.000067635 3 6 -0.000929350 0.000000000 0.001102387 4 6 0.002291503 0.000000000 -0.000128330 5 6 -0.005306928 0.000000000 -0.002243241 6 6 -0.000515081 0.000000000 -0.001086509 7 1 -0.000425521 0.000000000 -0.000400167 8 6 -0.017412847 0.000000000 0.002206571 9 8 0.011100151 0.000000000 0.006691818 10 1 0.012501444 0.000000000 -0.002462279 11 8 0.000368990 0.000000000 -0.003809162 12 1 0.000153568 0.000000000 0.000833314 13 1 0.000552089 0.000000000 0.000670695 14 7 0.005536949 0.000000000 0.012916871 15 8 -0.001437262 0.000000000 0.009006958 16 8 -0.006332433 0.000000000 -0.021563583 17 1 0.000301497 0.000000000 -0.000595267 ------------------------------------------------------------------- Cartesian Forces: Max 0.021563583 RMS 0.005401690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021810617 RMS 0.004616656 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.99D-03 DEPred=-1.31D-02 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9343D-01 Trust test= 5.32D-01 RLast= 1.98D-01 DXMaxT set to 5.93D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01264 0.01344 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15728 Eigenvalues --- 0.16000 0.16001 0.16005 0.16350 0.21981 Eigenvalues --- 0.22818 0.24156 0.24280 0.25000 0.25000 Eigenvalues --- 0.25052 0.25165 0.25813 0.28899 0.30960 Eigenvalues --- 0.34790 0.34805 0.34813 0.34815 0.35832 Eigenvalues --- 0.38344 0.38589 0.40953 0.41772 0.41790 Eigenvalues --- 0.41798 0.45208 0.75074 0.77645 0.93586 RFO step: Lambda=-2.58209669D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.25266. Iteration 1 RMS(Cart)= 0.02332856 RMS(Int)= 0.00031143 Iteration 2 RMS(Cart)= 0.00025722 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63166 0.00202 0.00134 0.00194 0.00327 2.63494 R2 2.62444 0.00122 0.00158 -0.00004 0.00154 2.62598 R3 2.04575 0.00002 0.00048 0.00011 0.00059 2.04633 R4 2.63119 0.00177 0.00162 0.00061 0.00223 2.63342 R5 2.78286 0.00212 -0.00511 0.00281 -0.00230 2.78056 R6 2.62616 0.00137 0.00169 0.00020 0.00189 2.62805 R7 2.04448 0.00065 0.00016 0.00160 0.00176 2.04624 R8 2.64857 0.00088 0.00115 0.00031 0.00146 2.65002 R9 2.04646 0.00055 0.00033 0.00095 0.00128 2.04773 R10 2.64444 0.00256 0.00121 0.00210 0.00332 2.64776 R11 2.81486 0.00414 0.00239 0.00436 0.00675 2.82161 R12 2.04876 0.00039 0.00016 0.00044 0.00060 2.04937 R13 2.51840 0.02152 0.00090 0.05151 0.05241 2.57082 R14 2.28997 0.00382 -0.00497 0.00588 0.00091 2.29088 R15 1.82532 0.01116 -0.00010 0.01991 0.01981 1.84513 R16 2.32468 -0.00384 -0.00709 0.00000 -0.00709 2.31759 R17 2.35666 -0.02181 -0.03987 0.01661 -0.02326 2.33340 A1 2.07058 -0.00067 0.00124 -0.00211 -0.00087 2.06971 A2 2.08296 0.00102 0.00156 0.00629 0.00785 2.09082 A3 2.12964 -0.00035 -0.00280 -0.00418 -0.00698 2.12266 A4 2.13249 0.00013 -0.00179 0.00303 0.00124 2.13373 A5 2.06931 0.00203 0.00020 0.00527 0.00548 2.07478 A6 2.08139 -0.00216 0.00159 -0.00830 -0.00672 2.07467 A7 2.07086 0.00052 0.00120 -0.00031 0.00089 2.07175 A8 2.08306 0.00032 0.00047 0.00412 0.00459 2.08765 A9 2.12926 -0.00084 -0.00167 -0.00380 -0.00547 2.12379 A10 2.09853 -0.00057 -0.00033 -0.00304 -0.00337 2.09516 A11 2.09814 -0.00038 0.00020 -0.00210 -0.00190 2.09624 A12 2.08651 0.00095 0.00014 0.00513 0.00527 2.09178 A13 2.09354 0.00032 -0.00004 0.00423 0.00419 2.09774 A14 2.13709 -0.00070 -0.00286 -0.00457 -0.00743 2.12966 A15 2.05256 0.00038 0.00290 0.00034 0.00323 2.05579 A16 2.10037 0.00027 -0.00028 -0.00181 -0.00208 2.09829 A17 2.11287 -0.00058 -0.00170 -0.00327 -0.00497 2.10790 A18 2.06995 0.00031 0.00198 0.00508 0.00705 2.07700 A19 1.94360 0.01017 0.00595 0.02557 0.03152 1.97512 A20 2.18684 -0.00489 -0.00144 -0.01592 -0.01735 2.16949 A21 2.15274 -0.00528 -0.00452 -0.00965 -0.01417 2.13857 A22 1.80882 0.01122 0.02050 0.04658 0.06708 1.87590 A23 2.03421 0.00854 0.01247 0.01885 0.03131 2.06552 A24 2.04317 0.00213 -0.00231 0.00660 0.00429 2.04746 A25 2.20581 -0.01068 -0.01016 -0.02545 -0.03561 2.17020 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021811 0.000450 NO RMS Force 0.004617 0.000300 NO Maximum Displacement 0.141968 0.001800 NO RMS Displacement 0.023291 0.001200 NO Predicted change in Energy=-1.726739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050296 0.000000 0.021264 2 6 0 0.072862 0.000000 1.415429 3 6 0 1.263257 0.000000 2.139947 4 6 0 2.467992 0.000000 1.445199 5 6 0 2.469771 0.000000 0.042868 6 6 0 1.259596 0.000000 -0.663286 7 1 0 1.283456 0.000000 -1.747502 8 6 0 3.736742 0.000000 -0.747215 9 8 0 4.852679 0.000000 0.030873 10 1 0 5.625930 0.000000 -0.565317 11 8 0 3.786557 0.000000 -1.958474 12 1 0 3.407156 0.000000 1.985745 13 1 0 1.230894 0.000000 3.222288 14 7 0 -1.203928 0.000000 2.146762 15 8 0 -2.245681 0.000000 1.499576 16 8 0 -1.150224 0.000000 3.380378 17 1 0 -0.898015 0.000000 -0.501534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394348 0.000000 3 C 2.441330 1.393545 0.000000 4 C 2.805859 2.395314 1.390705 0.000000 5 C 2.419572 2.762082 2.419383 1.402332 0.000000 6 C 1.389610 2.393615 2.803236 2.430212 1.401134 7 H 2.156204 3.386690 3.887502 3.405359 2.147736 8 C 3.765693 4.254532 3.801819 2.533062 1.493133 9 O 4.802393 4.976308 4.163189 2.772553 2.382938 10 H 5.606405 5.895754 5.133358 3.743628 3.214223 11 O 4.228358 5.017445 4.812910 3.650152 2.395683 12 H 3.889434 3.382717 2.149437 1.083614 2.157189 13 H 3.411799 2.146107 1.082825 2.165284 3.412262 14 N 2.467959 1.471408 2.467195 3.738340 4.233489 15 O 2.730735 2.320070 3.566892 4.713986 4.935330 16 O 3.567198 2.314512 2.713588 4.103219 4.923753 17 H 1.082872 2.148803 3.412993 3.888416 3.411504 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 C 2.478567 2.649375 0.000000 9 O 3.659522 3.987728 1.360417 0.000000 10 H 4.367433 4.500516 1.897925 0.976401 0.000000 11 O 2.839550 2.511977 1.212284 2.257015 2.307418 12 H 3.410188 4.295025 2.752762 2.431268 3.380958 13 H 3.885680 4.970068 4.694276 4.827262 5.801922 14 N 3.737020 4.620863 5.725846 6.415565 7.348628 15 O 4.118852 4.795657 6.390419 7.248710 8.137938 16 O 4.707277 5.676086 6.396832 6.874157 7.841223 17 H 2.163666 2.512221 4.641264 5.775287 6.524257 11 12 13 14 15 11 O 0.000000 12 H 3.962425 0.000000 13 H 5.776826 2.503029 0.000000 14 N 6.462036 4.613894 2.661788 0.000000 15 O 6.953129 5.673704 3.879988 1.226417 0.000000 16 O 7.271531 4.765995 2.386360 1.234785 2.176567 17 H 4.905904 4.972028 4.289418 2.665906 2.412601 16 17 16 O 0.000000 17 H 3.890097 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.249536 -0.717126 0.000000 2 6 0 -0.037808 -1.406997 0.000000 3 6 0 1.191562 -0.750784 0.000000 4 6 0 1.206372 0.639841 0.000000 5 6 0 0.000000 1.354826 0.000000 6 6 0 -1.223624 0.672242 0.000000 7 1 0 -2.144895 1.244391 0.000000 8 6 0 -0.035601 2.847534 0.000000 9 8 0 1.202006 3.412391 0.000000 10 1 0 1.082143 4.381408 0.000000 11 8 0 -1.053039 3.506664 0.000000 12 1 0 2.149543 1.173365 0.000000 13 1 0 2.106892 -1.329300 0.000000 14 7 0 -0.057781 -2.878269 0.000000 15 8 0 -1.144952 -3.445858 0.000000 16 8 0 1.031571 -3.459652 0.000000 17 1 0 -2.182082 -1.267554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9817908 0.4711594 0.4068691 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 650.4688988990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.88D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001373 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.320507653 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.000741245 0.000000000 0.000120899 2 6 0.000866784 0.000000000 -0.002102679 3 6 -0.000443989 0.000000000 0.000913981 4 6 0.000368136 0.000000000 -0.000632814 5 6 0.002140229 0.000000000 0.001014422 6 6 0.000173834 0.000000000 -0.000458740 7 1 0.000337313 0.000000000 0.000033639 8 6 0.004538300 0.000000000 0.000264858 9 8 -0.003342525 0.000000000 0.000917590 10 1 -0.003099293 0.000000000 -0.001087220 11 8 -0.000028794 0.000000000 -0.000865995 12 1 0.000103417 0.000000000 -0.000056441 13 1 -0.000131855 0.000000000 -0.000099338 14 7 0.000124857 0.000000000 0.010329485 15 8 -0.001413627 0.000000000 -0.004385309 16 8 0.000805879 0.000000000 -0.004226063 17 1 -0.000257421 0.000000000 0.000319725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010329485 RMS 0.002000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005374646 RMS 0.001309630 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.43D-03 DEPred=-1.73D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 9.9803D-01 3.3579D-01 Trust test= 8.26D-01 RLast= 1.12D-01 DXMaxT set to 5.93D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01266 0.01346 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15834 Eigenvalues --- 0.15995 0.16000 0.16009 0.16613 0.21970 Eigenvalues --- 0.22794 0.23914 0.24484 0.24948 0.25000 Eigenvalues --- 0.25025 0.25342 0.26794 0.28814 0.31424 Eigenvalues --- 0.34803 0.34810 0.34812 0.34829 0.37880 Eigenvalues --- 0.38377 0.38582 0.41672 0.41765 0.41787 Eigenvalues --- 0.42941 0.48646 0.73513 0.77130 0.93596 RFO step: Lambda=-1.54032931D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20625. Iteration 1 RMS(Cart)= 0.00712567 RMS(Int)= 0.00005525 Iteration 2 RMS(Cart)= 0.00005389 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00019 -0.00068 0.00022 -0.00045 2.63448 R2 2.62598 0.00064 -0.00032 0.00115 0.00083 2.62681 R3 2.04633 0.00007 -0.00012 0.00005 -0.00007 2.04626 R4 2.63342 0.00012 -0.00046 0.00052 0.00006 2.63348 R5 2.78056 0.00127 0.00047 0.00585 0.00632 2.78688 R6 2.62805 0.00083 -0.00039 0.00155 0.00116 2.62921 R7 2.04624 -0.00010 -0.00036 0.00019 -0.00017 2.04607 R8 2.65002 -0.00007 -0.00030 -0.00011 -0.00041 2.64961 R9 2.04773 0.00006 -0.00026 0.00040 0.00013 2.04787 R10 2.64776 0.00016 -0.00068 0.00116 0.00048 2.64824 R11 2.82161 -0.00123 -0.00139 -0.00078 -0.00217 2.81944 R12 2.04937 -0.00003 -0.00012 0.00013 0.00000 2.04937 R13 2.57082 -0.00537 -0.01081 0.00276 -0.00805 2.56277 R14 2.29088 0.00086 -0.00019 0.00234 0.00215 2.29303 R15 1.84513 -0.00179 -0.00409 0.00274 -0.00135 1.84378 R16 2.31759 0.00352 0.00146 0.00331 0.00477 2.32236 R17 2.33340 -0.00419 0.00480 -0.01139 -0.00660 2.32681 A1 2.06971 -0.00017 0.00018 -0.00143 -0.00125 2.06846 A2 2.09082 -0.00033 -0.00162 -0.00059 -0.00221 2.08861 A3 2.12266 0.00049 0.00144 0.00202 0.00346 2.12611 A4 2.13373 0.00042 -0.00026 0.00195 0.00169 2.13542 A5 2.07478 -0.00079 -0.00113 -0.00057 -0.00170 2.07308 A6 2.07467 0.00037 0.00139 -0.00137 0.00001 2.07469 A7 2.07175 -0.00035 -0.00018 -0.00092 -0.00110 2.07065 A8 2.08765 0.00003 -0.00095 0.00060 -0.00035 2.08730 A9 2.12379 0.00031 0.00113 0.00032 0.00145 2.12523 A10 2.09516 0.00003 0.00070 -0.00047 0.00022 2.09538 A11 2.09624 0.00009 0.00039 -0.00032 0.00007 2.09631 A12 2.09178 -0.00011 -0.00109 0.00079 -0.00029 2.09149 A13 2.09774 0.00012 -0.00087 0.00087 0.00001 2.09775 A14 2.12966 0.00033 0.00153 0.00078 0.00232 2.13197 A15 2.05579 -0.00045 -0.00067 -0.00166 -0.00232 2.05347 A16 2.09829 -0.00006 0.00043 0.00000 0.00043 2.09871 A17 2.10790 0.00038 0.00103 0.00126 0.00229 2.11019 A18 2.07700 -0.00032 -0.00146 -0.00126 -0.00272 2.07429 A19 1.97512 -0.00266 -0.00650 0.00002 -0.00648 1.96865 A20 2.16949 0.00126 0.00358 -0.00070 0.00288 2.17238 A21 2.13857 0.00140 0.00292 0.00067 0.00359 2.14216 A22 1.87590 -0.00507 -0.01384 -0.01150 -0.02533 1.85057 A23 2.06552 -0.00384 -0.00646 -0.00706 -0.01352 2.05201 A24 2.04746 0.00077 -0.00089 0.00504 0.00416 2.05162 A25 2.17020 0.00307 0.00734 0.00202 0.00936 2.17956 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005375 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.037456 0.001800 NO RMS Displacement 0.007140 0.001200 NO Predicted change in Energy=-1.714101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052369 0.000000 0.022988 2 6 0 0.075842 0.000000 1.416899 3 6 0 1.265511 0.000000 2.142668 4 6 0 2.470733 0.000000 1.447538 5 6 0 2.472735 0.000000 0.045426 6 6 0 1.262461 0.000000 -0.661057 7 1 0 1.289448 0.000000 -1.745202 8 6 0 3.737027 0.000000 -0.746778 9 8 0 4.846109 0.000000 0.033673 10 1 0 5.606109 0.000000 -0.578183 11 8 0 3.787770 0.000000 -1.959136 12 1 0 3.410032 0.000000 1.987992 13 1 0 1.231651 0.000000 3.224872 14 7 0 -1.204621 0.000000 2.148549 15 8 0 -2.238959 0.000000 1.484891 16 8 0 -1.157479 0.000000 3.378940 17 1 0 -0.897399 0.000000 -0.497078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394108 0.000000 3 C 2.442286 1.393576 0.000000 4 C 2.806747 2.395087 1.391319 0.000000 5 C 2.420470 2.761527 2.419879 1.402113 0.000000 6 C 1.390050 2.392899 2.803727 2.430246 1.401386 7 H 2.157976 3.386993 3.887944 3.404265 2.146280 8 C 3.764205 4.252737 3.802274 2.533480 1.491986 9 O 4.793752 4.966766 4.155544 2.764312 2.373403 10 H 5.586182 5.879133 5.122873 3.732844 3.194827 11 O 4.228716 5.017571 4.815246 3.652398 2.397413 12 H 3.890391 3.382746 2.150091 1.083685 2.156870 13 H 3.412151 2.145848 1.082734 2.166620 3.413088 14 N 2.469420 1.474754 2.470139 3.741610 4.236281 15 O 2.717967 2.315800 3.565668 4.709841 4.926675 16 O 3.567373 2.317474 2.720156 4.110260 4.928566 17 H 1.082834 2.147209 3.412689 3.889197 3.413520 6 7 8 9 10 6 C 0.000000 7 H 1.084481 0.000000 8 C 2.476050 2.643387 0.000000 9 O 3.650368 3.976711 1.356159 0.000000 10 H 4.344439 4.471632 1.876670 0.975688 0.000000 11 O 2.839401 2.507465 1.213420 2.256407 2.283284 12 H 3.410209 4.293438 2.754250 2.425218 3.377575 13 H 3.886052 4.970411 4.695840 4.821624 5.796474 14 N 3.739035 4.624033 5.727373 6.409683 7.336288 15 O 4.106706 4.783635 6.379087 7.232166 8.111805 16 O 4.709319 5.678405 6.401385 6.872691 7.836131 17 H 2.166076 2.517959 4.641148 5.767980 6.504014 11 12 13 14 15 11 O 0.000000 12 H 3.965162 0.000000 13 H 5.779939 2.505038 0.000000 14 N 6.465064 4.617445 2.663437 0.000000 15 O 6.941383 5.671350 3.882354 1.228942 0.000000 16 O 7.276713 4.774609 2.394093 1.231293 2.181060 17 H 4.907996 4.972880 4.287864 2.663406 2.393321 16 17 16 O 0.000000 17 H 3.884734 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.245049 -0.720090 0.000000 2 6 0 -0.031203 -1.405741 0.000000 3 6 0 1.197084 -0.747437 0.000000 4 6 0 1.208016 0.643839 0.000000 5 6 0 0.000000 1.355610 0.000000 6 6 0 -1.222091 0.669771 0.000000 7 1 0 -2.143274 1.242065 0.000000 8 6 0 -0.042860 2.846980 0.000000 9 8 0 1.191768 3.408104 0.000000 10 1 0 1.049042 4.373296 0.000000 11 8 0 -1.062570 3.504687 0.000000 12 1 0 2.149717 1.180096 0.000000 13 1 0 2.113113 -1.324674 0.000000 14 7 0 -0.048747 -2.880391 0.000000 15 8 0 -1.144815 -3.436208 0.000000 16 8 0 1.036082 -3.462824 0.000000 17 1 0 -2.174471 -1.275701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9801413 0.4717808 0.4073016 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 650.6906961045 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.88D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000950 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.320694558 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0089 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 -0.000229183 0.000000000 -0.000040137 2 6 0.000555276 0.000000000 -0.000468976 3 6 -0.000468794 0.000000000 0.000190464 4 6 0.000345157 0.000000000 -0.000139569 5 6 0.000207661 0.000000000 -0.000005420 6 6 -0.000134899 0.000000000 -0.000066200 7 1 0.000053706 0.000000000 0.000011960 8 6 0.000257244 0.000000000 0.000334196 9 8 -0.000513008 0.000000000 -0.001139032 10 1 -0.000202938 0.000000000 0.000173446 11 8 0.000445033 0.000000000 0.000683179 12 1 0.000031238 0.000000000 0.000003578 13 1 0.000005507 0.000000000 0.000044267 14 7 0.000378200 0.000000000 0.002280765 15 8 -0.000673505 0.000000000 -0.000308139 16 8 -0.000057535 0.000000000 -0.001618124 17 1 0.000000840 0.000000000 0.000063742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280765 RMS 0.000485929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621918 RMS 0.000291262 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.87D-04 DEPred=-1.71D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 9.9803D-01 1.0516D-01 Trust test= 1.09D+00 RLast= 3.51D-02 DXMaxT set to 5.93D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01266 0.01346 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15666 Eigenvalues --- 0.15986 0.16000 0.16005 0.16678 0.21867 Eigenvalues --- 0.22531 0.23387 0.24407 0.24925 0.25013 Eigenvalues --- 0.25098 0.25369 0.28517 0.29052 0.30894 Eigenvalues --- 0.34801 0.34806 0.34812 0.34832 0.37291 Eigenvalues --- 0.38383 0.38610 0.41539 0.41713 0.41777 Eigenvalues --- 0.42180 0.47515 0.67699 0.77164 0.92172 RFO step: Lambda=-1.37137049D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05688. Iteration 1 RMS(Cart)= 0.00121101 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00001 -0.00003 -0.00006 -0.00009 2.63439 R2 2.62681 0.00019 0.00005 0.00036 0.00041 2.62723 R3 2.04626 -0.00003 0.00000 -0.00011 -0.00011 2.04615 R4 2.63348 -0.00009 0.00000 -0.00032 -0.00032 2.63316 R5 2.78688 0.00048 0.00036 0.00192 0.00228 2.78916 R6 2.62921 0.00031 0.00007 0.00066 0.00073 2.62994 R7 2.04607 0.00004 -0.00001 0.00016 0.00015 2.04622 R8 2.64961 -0.00002 -0.00002 -0.00008 -0.00010 2.64951 R9 2.04787 0.00003 0.00001 0.00008 0.00009 2.04796 R10 2.64824 0.00026 0.00003 0.00063 0.00066 2.64889 R11 2.81944 -0.00004 -0.00012 -0.00005 -0.00017 2.81927 R12 2.04937 -0.00001 0.00000 -0.00003 -0.00003 2.04934 R13 2.56277 -0.00114 -0.00046 -0.00270 -0.00316 2.55961 R14 2.29303 -0.00067 0.00012 -0.00088 -0.00076 2.29228 R15 1.84378 -0.00027 -0.00008 -0.00043 -0.00050 1.84328 R16 2.32236 0.00074 0.00027 0.00106 0.00133 2.32369 R17 2.32681 -0.00162 -0.00038 -0.00204 -0.00242 2.32439 A1 2.06846 -0.00012 -0.00007 -0.00058 -0.00065 2.06781 A2 2.08861 0.00001 -0.00013 0.00000 -0.00013 2.08848 A3 2.12611 0.00011 0.00020 0.00059 0.00078 2.12690 A4 2.13542 0.00015 0.00010 0.00061 0.00071 2.13612 A5 2.07308 0.00022 -0.00010 0.00108 0.00098 2.07406 A6 2.07469 -0.00036 0.00000 -0.00169 -0.00169 2.07300 A7 2.07065 0.00001 -0.00006 0.00002 -0.00005 2.07060 A8 2.08730 0.00000 -0.00002 0.00010 0.00009 2.08739 A9 2.12523 -0.00001 0.00008 -0.00012 -0.00004 2.12520 A10 2.09538 -0.00006 0.00001 -0.00031 -0.00030 2.09509 A11 2.09631 0.00004 0.00000 0.00016 0.00016 2.09647 A12 2.09149 0.00002 -0.00002 0.00015 0.00014 2.09163 A13 2.09775 -0.00001 0.00000 0.00005 0.00005 2.09780 A14 2.13197 -0.00014 0.00013 -0.00065 -0.00052 2.13145 A15 2.05347 0.00015 -0.00013 0.00060 0.00047 2.05393 A16 2.09871 0.00004 0.00002 0.00022 0.00024 2.09895 A17 2.11019 0.00004 0.00013 0.00021 0.00034 2.11053 A18 2.07429 -0.00008 -0.00015 -0.00043 -0.00058 2.07370 A19 1.96865 0.00026 -0.00037 0.00147 0.00110 1.96975 A20 2.17238 0.00042 0.00016 0.00143 0.00159 2.17397 A21 2.14216 -0.00067 0.00020 -0.00290 -0.00269 2.13947 A22 1.85057 0.00002 -0.00144 0.00106 -0.00038 1.85019 A23 2.05201 0.00016 -0.00077 0.00059 -0.00017 2.05183 A24 2.05162 -0.00008 0.00024 -0.00016 0.00008 2.05170 A25 2.17956 -0.00008 0.00053 -0.00044 0.00010 2.17965 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.006159 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-7.421531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051905 0.000000 0.022202 2 6 0 0.075743 0.000000 1.416059 3 6 0 1.264948 0.000000 2.142268 4 6 0 2.470779 0.000000 1.447424 5 6 0 2.472922 0.000000 0.045367 6 6 0 1.262454 0.000000 -0.661476 7 1 0 1.290238 0.000000 -1.745586 8 6 0 3.737626 0.000000 -0.746005 9 8 0 4.845717 0.000000 0.032946 10 1 0 5.604980 0.000000 -0.579399 11 8 0 3.791030 0.000000 -1.957849 12 1 0 3.409990 0.000000 1.988125 13 1 0 1.230698 0.000000 3.224538 14 7 0 -1.204854 0.000000 2.149907 15 8 0 -2.240496 0.000000 1.486979 16 8 0 -1.156325 0.000000 3.378963 17 1 0 -0.898013 0.000000 -0.497464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394062 0.000000 3 C 2.442572 1.393408 0.000000 4 C 2.807527 2.395241 1.391703 0.000000 5 C 2.421127 2.761388 2.419958 1.402059 0.000000 6 C 1.390268 2.392580 2.803746 2.430537 1.401734 7 H 2.158365 3.386886 3.887936 3.404260 2.146218 8 C 3.764927 4.252518 3.802139 2.532989 1.491894 9 O 4.793824 4.966452 4.155857 2.764250 2.372828 10 H 5.585568 5.878292 5.122827 3.732457 3.193763 11 O 4.231034 5.018626 4.815813 3.652252 2.397975 12 H 3.891220 3.382966 2.150574 1.083732 2.156944 13 H 3.412406 2.145814 1.082811 2.167010 3.413246 14 N 2.471148 1.475961 2.469814 3.742160 4.237349 15 O 2.720419 2.317325 3.566166 4.711441 4.928951 16 O 3.567586 2.317539 2.718819 4.109346 4.927910 17 H 1.082773 2.147039 3.412710 3.889904 3.414362 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 C 2.476614 2.643647 0.000000 9 O 3.649930 3.975501 1.354485 0.000000 10 H 4.343301 4.469563 1.874772 0.975421 0.000000 11 O 2.841527 2.509784 1.213020 2.252915 2.278276 12 H 3.410615 4.293477 2.753691 2.425704 3.377893 13 H 3.886144 4.970480 4.695732 4.822304 5.796920 14 N 3.740520 4.626051 5.728387 6.410221 7.336413 15 O 4.109322 4.787019 6.381548 7.233853 8.113040 16 O 4.709103 5.678615 6.400478 6.871706 7.834787 17 H 2.166684 2.519176 4.642297 5.768169 6.503510 11 12 13 14 15 11 O 0.000000 12 H 3.964329 0.000000 13 H 5.780349 2.505599 0.000000 14 N 6.467806 4.617679 2.662095 0.000000 15 O 6.945944 5.672666 3.881791 1.229646 0.000000 16 O 7.277217 4.773434 2.392014 1.230014 2.180603 17 H 4.911196 4.973636 4.287740 2.665094 2.395887 16 17 16 O 0.000000 17 H 3.885025 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.246339 -0.719932 0.000000 2 6 0 -0.032465 -1.405438 0.000000 3 6 0 1.196071 -0.747954 0.000000 4 6 0 1.207783 0.643699 0.000000 5 6 0 0.000000 1.355759 0.000000 6 6 0 -1.222610 0.670133 0.000000 7 1 0 -2.143267 1.243243 0.000000 8 6 0 -0.041694 2.847070 0.000000 9 8 0 1.191229 3.407900 0.000000 10 1 0 1.047864 4.372729 0.000000 11 8 0 -1.059507 3.506975 0.000000 12 1 0 2.149739 1.179605 0.000000 13 1 0 2.111867 -1.325708 0.000000 14 7 0 -0.048420 -2.881313 0.000000 15 8 0 -1.144609 -3.438448 0.000000 16 8 0 1.035867 -3.462049 0.000000 17 1 0 -2.175582 -1.275726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9824519 0.4715665 0.4071850 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 650.6894087853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.89D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000085 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.320701098 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0089 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 -0.000026189 0.000000000 0.000023414 2 6 0.000131845 0.000000000 -0.000071179 3 6 -0.000085949 0.000000000 0.000059580 4 6 0.000076215 0.000000000 -0.000021822 5 6 -0.000076476 0.000000000 -0.000071571 6 6 -0.000020476 0.000000000 0.000054702 7 1 0.000009474 0.000000000 -0.000014365 8 6 -0.000083817 0.000000000 0.000246931 9 8 0.000204441 0.000000000 0.000170246 10 1 0.000006604 0.000000000 0.000051907 11 8 -0.000146337 0.000000000 -0.000404226 12 1 -0.000001964 0.000000000 -0.000005983 13 1 0.000013934 0.000000000 -0.000020068 14 7 -0.000015439 0.000000000 0.000252247 15 8 0.000066578 0.000000000 -0.000007206 16 8 -0.000030916 0.000000000 -0.000239444 17 1 -0.000021528 0.000000000 -0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404226 RMS 0.000099967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395212 RMS 0.000077006 Search for a local minimum. Step number 7 out of a maximum of 86 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 2 3 4 5 6 7 DE= -6.54D-06 DEPred=-7.42D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-03 DXNew= 9.9803D-01 1.9602D-02 Trust test= 8.81D-01 RLast= 6.53D-03 DXMaxT set to 5.93D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01267 0.01346 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15613 Eigenvalues --- 0.15975 0.16000 0.16002 0.16972 0.20735 Eigenvalues --- 0.22169 0.23113 0.24527 0.24832 0.24997 Eigenvalues --- 0.25373 0.25721 0.28367 0.29386 0.33465 Eigenvalues --- 0.34805 0.34811 0.34823 0.34923 0.38256 Eigenvalues --- 0.38508 0.38750 0.41482 0.41768 0.41772 Eigenvalues --- 0.43013 0.46287 0.63521 0.82303 0.90912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.39467265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89842 0.10158 Iteration 1 RMS(Cart)= 0.00038289 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 -0.00005 0.00001 -0.00015 -0.00015 2.63425 R2 2.62723 -0.00006 -0.00004 -0.00009 -0.00013 2.62710 R3 2.04615 0.00002 0.00001 0.00003 0.00004 2.04619 R4 2.63316 -0.00004 0.00003 -0.00016 -0.00013 2.63303 R5 2.78916 -0.00001 -0.00023 0.00033 0.00010 2.78926 R6 2.62994 0.00002 -0.00007 0.00015 0.00008 2.63002 R7 2.04622 -0.00002 -0.00001 -0.00003 -0.00005 2.04617 R8 2.64951 -0.00001 0.00001 -0.00005 -0.00004 2.64947 R9 2.04796 0.00000 -0.00001 0.00000 -0.00001 2.04795 R10 2.64889 -0.00003 -0.00007 0.00002 -0.00005 2.64884 R11 2.81927 -0.00005 0.00002 -0.00025 -0.00023 2.81904 R12 2.04934 0.00001 0.00000 0.00003 0.00003 2.04938 R13 2.55961 0.00031 0.00032 0.00032 0.00064 2.56025 R14 2.29228 0.00040 0.00008 0.00036 0.00044 2.29271 R15 1.84328 -0.00003 0.00005 -0.00017 -0.00012 1.84316 R16 2.32369 -0.00005 -0.00014 0.00020 0.00006 2.32376 R17 2.32439 -0.00024 0.00025 -0.00077 -0.00053 2.32386 A1 2.06781 -0.00003 0.00007 -0.00026 -0.00020 2.06761 A2 2.08848 0.00001 0.00001 0.00003 0.00005 2.08853 A3 2.12690 0.00002 -0.00008 0.00023 0.00015 2.12705 A4 2.13612 0.00008 -0.00007 0.00044 0.00037 2.13649 A5 2.07406 -0.00011 -0.00010 -0.00026 -0.00036 2.07370 A6 2.07300 0.00003 0.00017 -0.00018 -0.00001 2.07299 A7 2.07060 -0.00005 0.00000 -0.00020 -0.00020 2.07041 A8 2.08739 0.00004 -0.00001 0.00018 0.00017 2.08756 A9 2.12520 0.00001 0.00000 0.00002 0.00003 2.12522 A10 2.09509 -0.00003 0.00003 -0.00017 -0.00014 2.09495 A11 2.09647 0.00002 -0.00002 0.00009 0.00007 2.09655 A12 2.09163 0.00002 -0.00001 0.00008 0.00006 2.09169 A13 2.09780 0.00004 -0.00001 0.00020 0.00020 2.09799 A14 2.13145 -0.00005 0.00005 -0.00027 -0.00022 2.13124 A15 2.05393 0.00000 -0.00005 0.00007 0.00002 2.05395 A16 2.09895 -0.00001 -0.00002 -0.00001 -0.00004 2.09892 A17 2.11053 0.00002 -0.00003 0.00014 0.00011 2.11064 A18 2.07370 -0.00001 0.00006 -0.00013 -0.00007 2.07363 A19 1.96975 -0.00005 -0.00011 -0.00003 -0.00014 1.96961 A20 2.17397 -0.00016 -0.00016 -0.00032 -0.00048 2.17348 A21 2.13947 0.00021 0.00027 0.00035 0.00062 2.14009 A22 1.85019 0.00009 0.00004 0.00040 0.00044 1.85062 A23 2.05183 -0.00009 0.00002 -0.00041 -0.00039 2.05144 A24 2.05170 0.00007 -0.00001 0.00029 0.00028 2.05198 A25 2.17965 0.00002 -0.00001 0.00012 0.00011 2.17977 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-4.843926D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3903 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R5 R(2,14) 1.476 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4919 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3545 -DE/DX = 0.0003 ! ! R14 R(8,11) 1.213 -DE/DX = 0.0004 ! ! R15 R(9,10) 0.9754 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2296 -DE/DX = 0.0 ! ! R17 R(14,16) 1.23 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 118.4765 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.6613 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3909 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 118.8351 -DE/DX = -0.0001 ! ! A6 A(3,2,14) 118.774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6368 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5985 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.7647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0397 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.119 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8413 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1949 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.1233 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.6818 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2612 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.9243 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8144 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.8583 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.5591 -DE/DX = -0.0002 ! ! A21 A(9,8,11) 122.5826 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 106.008 -DE/DX = 0.0001 ! ! A23 A(2,14,15) 117.5613 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 117.5538 -DE/DX = 0.0001 ! ! A25 A(15,14,16) 124.885 -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(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051905 0.000000 0.022202 2 6 0 0.075743 0.000000 1.416059 3 6 0 1.264948 0.000000 2.142268 4 6 0 2.470779 0.000000 1.447424 5 6 0 2.472922 0.000000 0.045367 6 6 0 1.262454 0.000000 -0.661476 7 1 0 1.290238 0.000000 -1.745586 8 6 0 3.737626 0.000000 -0.746005 9 8 0 4.845717 0.000000 0.032946 10 1 0 5.604980 0.000000 -0.579399 11 8 0 3.791030 0.000000 -1.957849 12 1 0 3.409990 0.000000 1.988125 13 1 0 1.230698 0.000000 3.224538 14 7 0 -1.204854 0.000000 2.149907 15 8 0 -2.240496 0.000000 1.486979 16 8 0 -1.156325 0.000000 3.378963 17 1 0 -0.898013 0.000000 -0.497464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394062 0.000000 3 C 2.442572 1.393408 0.000000 4 C 2.807527 2.395241 1.391703 0.000000 5 C 2.421127 2.761388 2.419958 1.402059 0.000000 6 C 1.390268 2.392580 2.803746 2.430537 1.401734 7 H 2.158365 3.386886 3.887936 3.404260 2.146218 8 C 3.764927 4.252518 3.802139 2.532989 1.491894 9 O 4.793824 4.966452 4.155857 2.764250 2.372828 10 H 5.585568 5.878292 5.122827 3.732457 3.193763 11 O 4.231034 5.018626 4.815813 3.652252 2.397975 12 H 3.891220 3.382966 2.150574 1.083732 2.156944 13 H 3.412406 2.145814 1.082811 2.167010 3.413246 14 N 2.471148 1.475961 2.469814 3.742160 4.237349 15 O 2.720419 2.317325 3.566166 4.711441 4.928951 16 O 3.567586 2.317539 2.718819 4.109346 4.927910 17 H 1.082773 2.147039 3.412710 3.889904 3.414362 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 C 2.476614 2.643647 0.000000 9 O 3.649930 3.975501 1.354485 0.000000 10 H 4.343301 4.469563 1.874772 0.975421 0.000000 11 O 2.841527 2.509784 1.213020 2.252915 2.278276 12 H 3.410615 4.293477 2.753691 2.425704 3.377893 13 H 3.886144 4.970480 4.695732 4.822304 5.796920 14 N 3.740520 4.626051 5.728387 6.410221 7.336413 15 O 4.109322 4.787019 6.381548 7.233853 8.113040 16 O 4.709103 5.678615 6.400478 6.871706 7.834787 17 H 2.166684 2.519176 4.642297 5.768169 6.503510 11 12 13 14 15 11 O 0.000000 12 H 3.964329 0.000000 13 H 5.780349 2.505599 0.000000 14 N 6.467806 4.617679 2.662095 0.000000 15 O 6.945944 5.672666 3.881791 1.229646 0.000000 16 O 7.277217 4.773434 2.392014 1.230014 2.180603 17 H 4.911196 4.973636 4.287740 2.665094 2.395887 16 17 16 O 0.000000 17 H 3.885025 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.246339 -0.719932 0.000000 2 6 0 -0.032465 -1.405438 0.000000 3 6 0 1.196071 -0.747954 0.000000 4 6 0 1.207783 0.643699 0.000000 5 6 0 0.000000 1.355759 0.000000 6 6 0 -1.222610 0.670133 0.000000 7 1 0 -2.143267 1.243243 0.000000 8 6 0 -0.041694 2.847070 0.000000 9 8 0 1.191229 3.407900 0.000000 10 1 0 1.047864 4.372729 0.000000 11 8 0 -1.059507 3.506975 0.000000 12 1 0 2.149739 1.179605 0.000000 13 1 0 2.111867 -1.325708 0.000000 14 7 0 -0.048420 -2.881313 0.000000 15 8 0 -1.144609 -3.438448 0.000000 16 8 0 1.035867 -3.462049 0.000000 17 1 0 -2.175582 -1.275726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9824519 0.4715665 0.4071850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21695 -19.19086 -19.19073 -19.15878 -14.58175 Alpha occ. eigenvalues -- -10.34348 -10.26889 -10.23965 -10.23238 -10.23172 Alpha occ. eigenvalues -- -10.23137 -10.22902 -1.23396 -1.12560 -1.06144 Alpha occ. eigenvalues -- -1.03439 -0.90535 -0.82778 -0.78719 -0.73622 Alpha occ. eigenvalues -- -0.65895 -0.64457 -0.60170 -0.57143 -0.54105 Alpha occ. eigenvalues -- -0.53942 -0.52066 -0.50355 -0.48371 -0.47274 Alpha occ. eigenvalues -- -0.46889 -0.46079 -0.44013 -0.40744 -0.39964 Alpha occ. eigenvalues -- -0.38168 -0.33938 -0.31902 -0.31633 -0.30125 Alpha occ. eigenvalues -- -0.29746 -0.29473 -0.28933 Alpha virt. eigenvalues -- -0.10735 -0.04313 -0.03732 0.04401 0.05733 Alpha virt. eigenvalues -- 0.08334 0.12883 0.14735 0.14763 0.17380 Alpha virt. eigenvalues -- 0.17873 0.22035 0.24461 0.26090 0.26237 Alpha virt. eigenvalues -- 0.26645 0.28991 0.33301 0.36647 0.39903 Alpha virt. eigenvalues -- 0.47763 0.47790 0.48868 0.50529 0.51338 Alpha virt. eigenvalues -- 0.52576 0.54472 0.55743 0.56175 0.57934 Alpha virt. eigenvalues -- 0.59264 0.60020 0.61228 0.62192 0.66560 Alpha virt. eigenvalues -- 0.67681 0.69722 0.72576 0.72677 0.75936 Alpha virt. eigenvalues -- 0.77364 0.77532 0.78594 0.80102 0.81269 Alpha virt. eigenvalues -- 0.81575 0.83008 0.87692 0.90591 0.90605 Alpha virt. eigenvalues -- 0.91833 0.94145 0.95297 0.96464 0.97602 Alpha virt. eigenvalues -- 0.98869 1.01734 1.02870 1.03864 1.06044 Alpha virt. eigenvalues -- 1.10416 1.14078 1.17180 1.20594 1.20623 Alpha virt. eigenvalues -- 1.25048 1.26066 1.28649 1.29417 1.34527 Alpha virt. eigenvalues -- 1.35774 1.36930 1.38011 1.38785 1.40838 Alpha virt. eigenvalues -- 1.44651 1.45400 1.46803 1.49688 1.55159 Alpha virt. eigenvalues -- 1.65600 1.66748 1.68110 1.69957 1.71157 Alpha virt. eigenvalues -- 1.74288 1.75283 1.75448 1.79757 1.80487 Alpha virt. eigenvalues -- 1.81984 1.84813 1.85905 1.86615 1.90769 Alpha virt. eigenvalues -- 1.92774 1.93402 1.94406 1.98382 2.02168 Alpha virt. eigenvalues -- 2.04489 2.06371 2.10964 2.12621 2.13001 Alpha virt. eigenvalues -- 2.13087 2.14685 2.22304 2.24098 2.26707 Alpha virt. eigenvalues -- 2.28363 2.35497 2.39158 2.43990 2.46117 Alpha virt. eigenvalues -- 2.48659 2.49926 2.55632 2.59288 2.64163 Alpha virt. eigenvalues -- 2.64666 2.70246 2.71064 2.73902 2.76053 Alpha virt. eigenvalues -- 2.79777 2.83564 2.88492 2.89556 2.94287 Alpha virt. eigenvalues -- 3.03909 3.05703 3.09504 3.18486 3.41593 Alpha virt. eigenvalues -- 3.71102 3.84653 3.89109 3.96607 4.04979 Alpha virt. eigenvalues -- 4.07884 4.09758 4.21673 4.28592 4.38257 Alpha virt. eigenvalues -- 4.48540 4.70077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089755 0.489608 -0.085449 -0.040811 -0.026579 0.433910 2 C 0.489608 4.871247 0.493911 -0.018291 -0.033088 -0.015110 3 C -0.085449 0.493911 5.073630 0.448330 -0.021843 -0.041852 4 C -0.040811 -0.018291 0.448330 5.049418 0.492865 -0.064254 5 C -0.026579 -0.033088 -0.021843 0.492865 4.931000 0.511006 6 C 0.433910 -0.015110 -0.041852 -0.064254 0.511006 5.051436 7 H -0.038395 0.003143 0.000344 0.005425 -0.037977 0.358479 8 C 0.007721 -0.000155 0.004843 -0.035868 0.299921 -0.045916 9 O -0.000052 -0.000001 0.000363 0.001801 -0.093145 0.004381 10 H 0.000001 0.000001 0.000007 -0.000521 0.011269 -0.000260 11 O 0.000950 -0.000016 -0.000054 0.003899 -0.093250 0.002460 12 H 0.000333 0.003165 -0.040321 0.359786 -0.032188 0.005341 13 H 0.005715 -0.027399 0.348164 -0.034624 0.002924 0.000153 14 N -0.040025 0.173536 -0.040401 0.004072 -0.000003 0.004038 15 O 0.001809 -0.097680 0.007102 -0.000034 -0.000015 0.001131 16 O 0.007024 -0.098201 0.001950 0.001137 -0.000012 -0.000030 17 H 0.349299 -0.027839 0.005657 0.000188 0.003002 -0.035186 7 8 9 10 11 12 1 C -0.038395 0.007721 -0.000052 0.000001 0.000950 0.000333 2 C 0.003143 -0.000155 -0.000001 0.000001 -0.000016 0.003165 3 C 0.000344 0.004843 0.000363 0.000007 -0.000054 -0.040321 4 C 0.005425 -0.035868 0.001801 -0.000521 0.003899 0.359786 5 C -0.037977 0.299921 -0.093145 0.011269 -0.093250 -0.032188 6 C 0.358479 -0.045916 0.004381 -0.000260 0.002460 0.005341 7 H 0.526460 -0.009371 0.000313 -0.000028 0.012886 -0.000147 8 C -0.009371 4.388201 0.284771 -0.008997 0.576214 -0.010011 9 O 0.000313 0.284771 8.242434 0.222344 -0.093481 0.008674 10 H -0.000028 -0.008997 0.222344 0.347060 0.010019 -0.000266 11 O 0.012886 0.576214 -0.093481 0.010019 8.040734 0.000094 12 H -0.000147 -0.010011 0.008674 -0.000266 0.000094 0.531293 13 H 0.000014 -0.000085 -0.000002 0.000000 0.000000 -0.004182 14 N -0.000065 0.000000 0.000000 0.000000 0.000000 -0.000066 15 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 16 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 17 H -0.003928 -0.000102 0.000000 0.000000 0.000001 0.000013 13 14 15 16 17 1 C 0.005715 -0.040025 0.001809 0.007024 0.349299 2 C -0.027399 0.173536 -0.097680 -0.098201 -0.027839 3 C 0.348164 -0.040401 0.007102 0.001950 0.005657 4 C -0.034624 0.004072 -0.000034 0.001137 0.000188 5 C 0.002924 -0.000003 -0.000015 -0.000012 0.003002 6 C 0.000153 0.004038 0.001131 -0.000030 -0.035186 7 H 0.000014 -0.000065 0.000001 0.000001 -0.003928 8 C -0.000085 0.000000 0.000000 0.000000 -0.000102 9 O -0.000002 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.004182 -0.000066 0.000001 0.000001 0.000013 13 H 0.512824 -0.011913 0.000167 0.017708 -0.000129 14 N -0.011913 5.946852 0.295346 0.296010 -0.011728 15 O 0.000167 0.295346 8.265114 -0.103465 0.017357 16 O 0.017708 0.296010 -0.103465 8.265930 0.000161 17 H -0.000129 -0.011728 0.017357 0.000161 0.511718 Mulliken charges: 1 1 C -0.154817 2 C 0.283171 3 C -0.154383 4 C -0.172515 5 C 0.086112 6 C -0.169727 7 H 0.182847 8 C 0.548837 9 O -0.578401 10 H 0.419373 11 O -0.460456 12 H 0.178481 13 H 0.190666 14 N 0.384347 15 O -0.386836 16 O -0.388212 17 H 0.191514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036697 2 C 0.283171 3 C 0.036283 4 C 0.005966 5 C 0.086112 6 C 0.013120 8 C 0.548837 9 O -0.159028 11 O -0.460456 14 N 0.384347 15 O -0.386836 16 O -0.388212 Electronic spatial extent (au): = 2451.4739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3780 Y= 3.3991 Z= 0.0000 Tot= 3.6678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7459 YY= -77.7007 ZZ= -66.1627 XY= 6.7309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7905 YY= -8.1642 ZZ= 3.3738 XY= 6.7309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2847 YYY= 101.4484 ZZZ= 0.0000 XYY= 34.8282 XXY= -0.3291 XXZ= 0.0000 XZZ= -0.0647 YZZ= -2.5966 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.8024 YYYY= -2376.0555 ZZZZ= -58.7067 XXXY= -16.1625 XXXZ= 0.0000 YYYX= 138.6151 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -521.8938 XXZZ= -92.7732 YYZZ= -389.2988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9125 N-N= 6.506894087853D+02 E-N=-2.762555928327D+03 KE= 6.197790440925D+02 Symmetry A' KE= 5.962598736861D+02 Symmetry A" KE= 2.351917040635D+01 B after Tr= -0.046482 0.000000 0.033476 Rot= 0.999996 0.000000 -0.002804 0.000000 Ang= -0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 N,2,B13,1,A12,6,D11,0 O,14,B14,2,A13,1,D12,0 O,14,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.39406175 B2=1.39340826 B3=1.39170284 B4=1.40205869 B5=1.39026789 B6=1.08446531 B7=1.49189356 B8=1.35448536 B9=0.97542146 B10=1.2130197 B11=1.08373233 B12=1.08281136 B13=1.47596147 B14=1.22964554 B15=1.23001389 B16=1.0827733 A1=122.39087049 A2=118.63679122 A3=120.03970859 A4=118.47651318 A5=120.92434318 A6=117.68177069 A7=112.85831192 A8=106.0079596 A9=124.55905483 A10=119.84133167 A11=121.76470604 A12=118.83511312 A13=117.56125307 A14=117.55379114 A15=119.66125263 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H5N1O4\BESSELMAN\26-Jun-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O4N para nitro benzoic acid\\0,1\C,0.0559903415,0.,0.0148776355\C,0.0798285665,0.,1.4 087355527\C,1.2690329525,0.,2.1349445444\C,2.4748638666,0.,1.440100249 7\C,2.4770068542,0.,0.0380431942\C,1.266539608,0.,-0.6688001271\H,1.29 43227654,0.,-1.7529094839\C,3.74171073,0.,-0.7533293441\O,4.8498019015 ,0.,0.0256215849\H,5.6090654567,0.,-0.5867229835\O,3.7951146994,0.,-1. 9651729069\H,3.4140752326,0.,1.980801432\H,1.2347835566,0.,3.217214115 1\N,-1.2007688941,0.,2.1425832268\O,-2.2364110062,0.,1.4796552019\O,-1 .15224028,0.,3.3716394223\H,-0.8939283432,0.,-0.5047881379\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-625.3207011\RMSD=8.576e-09\RMSF=9.997e-0 5\Dipole=1.4276495,0.,-0.2099682\Quadrupole=0.7726929,2.5083093,-3.281 0023,0.,6.6427247,0.\PG=CS [SG(C7H5N1O4)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 13 minutes 37.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 26 16:14:26 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/273118/Gau-2760.chk" ------------------------------ C7H5O4N para nitrobenzoic acid ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0519052206,0.,0.0222015663 C,0,0.0757434456,0.,1.4160594835 C,0,1.2649478316,0.,2.1422684753 C,0,2.4707787457,0.,1.4474241805 C,0,2.4729217332,0.,0.0453671251 C,0,1.2624544871,0.,-0.6614761963 H,0,1.2902376444,0.,-1.7455855531 C,0,3.737625609,0.,-0.7460054133 O,0,4.8457167806,0.,0.0329455157 H,0,5.6049803357,0.,-0.5793990527 O,0,3.7910295785,0.,-1.9578489761 H,0,3.4099901116,0.,1.9881253628 H,0,1.2306984356,0.,3.2245380459 N,0,-1.2048540151,0.,2.1499071576 O,0,-2.2404961271,0.,1.4869791327 O,0,-1.1563254009,0.,3.3789633531 H,0,-0.8980134642,0.,-0.497464207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3903 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.476 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3917 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4021 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4017 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4919 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3545 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.213 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9754 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2296 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.23 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4765 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.6613 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.8622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.3909 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.8351 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.774 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6368 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5985 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.7647 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0397 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.119 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.8413 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1949 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.1233 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.6818 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2612 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.9243 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.8144 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.8583 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.5591 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 122.5826 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.008 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 117.5613 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 117.5538 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 124.885 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(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.051905 0.000000 0.022202 2 6 0 0.075743 0.000000 1.416059 3 6 0 1.264948 0.000000 2.142268 4 6 0 2.470779 0.000000 1.447424 5 6 0 2.472922 0.000000 0.045367 6 6 0 1.262454 0.000000 -0.661476 7 1 0 1.290238 0.000000 -1.745586 8 6 0 3.737626 0.000000 -0.746005 9 8 0 4.845717 0.000000 0.032946 10 1 0 5.604980 0.000000 -0.579399 11 8 0 3.791030 0.000000 -1.957849 12 1 0 3.409990 0.000000 1.988125 13 1 0 1.230698 0.000000 3.224538 14 7 0 -1.204854 0.000000 2.149907 15 8 0 -2.240496 0.000000 1.486979 16 8 0 -1.156325 0.000000 3.378963 17 1 0 -0.898013 0.000000 -0.497464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394062 0.000000 3 C 2.442572 1.393408 0.000000 4 C 2.807527 2.395241 1.391703 0.000000 5 C 2.421127 2.761388 2.419958 1.402059 0.000000 6 C 1.390268 2.392580 2.803746 2.430537 1.401734 7 H 2.158365 3.386886 3.887936 3.404260 2.146218 8 C 3.764927 4.252518 3.802139 2.532989 1.491894 9 O 4.793824 4.966452 4.155857 2.764250 2.372828 10 H 5.585568 5.878292 5.122827 3.732457 3.193763 11 O 4.231034 5.018626 4.815813 3.652252 2.397975 12 H 3.891220 3.382966 2.150574 1.083732 2.156944 13 H 3.412406 2.145814 1.082811 2.167010 3.413246 14 N 2.471148 1.475961 2.469814 3.742160 4.237349 15 O 2.720419 2.317325 3.566166 4.711441 4.928951 16 O 3.567586 2.317539 2.718819 4.109346 4.927910 17 H 1.082773 2.147039 3.412710 3.889904 3.414362 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 C 2.476614 2.643647 0.000000 9 O 3.649930 3.975501 1.354485 0.000000 10 H 4.343301 4.469563 1.874772 0.975421 0.000000 11 O 2.841527 2.509784 1.213020 2.252915 2.278276 12 H 3.410615 4.293477 2.753691 2.425704 3.377893 13 H 3.886144 4.970480 4.695732 4.822304 5.796920 14 N 3.740520 4.626051 5.728387 6.410221 7.336413 15 O 4.109322 4.787019 6.381548 7.233853 8.113040 16 O 4.709103 5.678615 6.400478 6.871706 7.834787 17 H 2.166684 2.519176 4.642297 5.768169 6.503510 11 12 13 14 15 11 O 0.000000 12 H 3.964329 0.000000 13 H 5.780349 2.505599 0.000000 14 N 6.467806 4.617679 2.662095 0.000000 15 O 6.945944 5.672666 3.881791 1.229646 0.000000 16 O 7.277217 4.773434 2.392014 1.230014 2.180603 17 H 4.911196 4.973636 4.287740 2.665094 2.395887 16 17 16 O 0.000000 17 H 3.885025 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.246339 -0.719932 0.000000 2 6 0 -0.032465 -1.405438 0.000000 3 6 0 1.196071 -0.747954 0.000000 4 6 0 1.207783 0.643699 0.000000 5 6 0 0.000000 1.355759 0.000000 6 6 0 -1.222610 0.670133 0.000000 7 1 0 -2.143267 1.243243 0.000000 8 6 0 -0.041694 2.847070 0.000000 9 8 0 1.191229 3.407900 0.000000 10 1 0 1.047864 4.372729 0.000000 11 8 0 -1.059507 3.506975 0.000000 12 1 0 2.149739 1.179605 0.000000 13 1 0 2.111867 -1.325708 0.000000 14 7 0 -0.048420 -2.881313 0.000000 15 8 0 -1.144609 -3.438448 0.000000 16 8 0 1.035867 -3.462049 0.000000 17 1 0 -2.175582 -1.275726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9824519 0.4715665 0.4071850 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 650.6894087853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 5.89D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273118/Gau-2760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.320701098 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 190 NOA= 43 NOB= 43 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10192125D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=252085448. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.17D-14 1.85D-09 XBig12= 1.84D+02 1.04D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.17D-14 1.85D-09 XBig12= 8.05D+01 2.72D+00. 51 vectors produced by pass 2 Test12= 1.17D-14 1.85D-09 XBig12= 5.26D-01 1.67D-01. 51 vectors produced by pass 3 Test12= 1.17D-14 1.85D-09 XBig12= 3.47D-03 1.22D-02. 51 vectors produced by pass 4 Test12= 1.17D-14 1.85D-09 XBig12= 1.08D-05 5.01D-04. 48 vectors produced by pass 5 Test12= 1.17D-14 1.85D-09 XBig12= 1.02D-08 1.17D-05. 17 vectors produced by pass 6 Test12= 1.17D-14 1.85D-09 XBig12= 8.02D-12 3.80D-07. 2 vectors produced by pass 7 Test12= 1.17D-14 1.85D-09 XBig12= 5.04D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 322 with 54 vectors. Isotropic polarizability for W= 0.000000 90.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21695 -19.19086 -19.19073 -19.15878 -14.58175 Alpha occ. eigenvalues -- -10.34348 -10.26889 -10.23965 -10.23238 -10.23172 Alpha occ. eigenvalues -- -10.23137 -10.22902 -1.23396 -1.12560 -1.06144 Alpha occ. eigenvalues -- -1.03439 -0.90535 -0.82778 -0.78719 -0.73622 Alpha occ. eigenvalues -- -0.65895 -0.64457 -0.60170 -0.57143 -0.54105 Alpha occ. eigenvalues -- -0.53942 -0.52066 -0.50355 -0.48371 -0.47274 Alpha occ. eigenvalues -- -0.46889 -0.46079 -0.44013 -0.40744 -0.39964 Alpha occ. eigenvalues -- -0.38168 -0.33938 -0.31902 -0.31633 -0.30125 Alpha occ. eigenvalues -- -0.29746 -0.29473 -0.28933 Alpha virt. eigenvalues -- -0.10735 -0.04313 -0.03732 0.04401 0.05733 Alpha virt. eigenvalues -- 0.08334 0.12883 0.14735 0.14763 0.17380 Alpha virt. eigenvalues -- 0.17873 0.22035 0.24461 0.26090 0.26237 Alpha virt. eigenvalues -- 0.26645 0.28991 0.33301 0.36647 0.39903 Alpha virt. eigenvalues -- 0.47763 0.47790 0.48868 0.50529 0.51338 Alpha virt. eigenvalues -- 0.52576 0.54472 0.55743 0.56175 0.57934 Alpha virt. eigenvalues -- 0.59264 0.60020 0.61228 0.62192 0.66560 Alpha virt. eigenvalues -- 0.67681 0.69722 0.72576 0.72677 0.75936 Alpha virt. eigenvalues -- 0.77364 0.77532 0.78594 0.80102 0.81269 Alpha virt. eigenvalues -- 0.81575 0.83008 0.87692 0.90591 0.90605 Alpha virt. eigenvalues -- 0.91833 0.94145 0.95297 0.96464 0.97602 Alpha virt. eigenvalues -- 0.98869 1.01734 1.02870 1.03864 1.06044 Alpha virt. eigenvalues -- 1.10416 1.14078 1.17180 1.20594 1.20623 Alpha virt. eigenvalues -- 1.25048 1.26066 1.28649 1.29417 1.34527 Alpha virt. eigenvalues -- 1.35774 1.36930 1.38011 1.38785 1.40838 Alpha virt. eigenvalues -- 1.44651 1.45400 1.46803 1.49688 1.55159 Alpha virt. eigenvalues -- 1.65600 1.66748 1.68110 1.69957 1.71157 Alpha virt. eigenvalues -- 1.74288 1.75283 1.75448 1.79757 1.80487 Alpha virt. eigenvalues -- 1.81984 1.84813 1.85905 1.86615 1.90769 Alpha virt. eigenvalues -- 1.92774 1.93402 1.94406 1.98382 2.02168 Alpha virt. eigenvalues -- 2.04489 2.06371 2.10964 2.12621 2.13001 Alpha virt. eigenvalues -- 2.13087 2.14685 2.22304 2.24098 2.26707 Alpha virt. eigenvalues -- 2.28363 2.35497 2.39158 2.43990 2.46117 Alpha virt. eigenvalues -- 2.48659 2.49926 2.55632 2.59288 2.64163 Alpha virt. eigenvalues -- 2.64666 2.70246 2.71064 2.73902 2.76053 Alpha virt. eigenvalues -- 2.79777 2.83564 2.88492 2.89556 2.94287 Alpha virt. eigenvalues -- 3.03909 3.05703 3.09504 3.18486 3.41593 Alpha virt. eigenvalues -- 3.71102 3.84653 3.89109 3.96607 4.04979 Alpha virt. eigenvalues -- 4.07884 4.09758 4.21673 4.28592 4.38257 Alpha virt. eigenvalues -- 4.48540 4.70077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089756 0.489608 -0.085449 -0.040811 -0.026579 0.433910 2 C 0.489608 4.871248 0.493911 -0.018291 -0.033088 -0.015110 3 C -0.085449 0.493911 5.073630 0.448330 -0.021843 -0.041852 4 C -0.040811 -0.018291 0.448330 5.049417 0.492865 -0.064255 5 C -0.026579 -0.033088 -0.021843 0.492865 4.930999 0.511006 6 C 0.433910 -0.015110 -0.041852 -0.064255 0.511006 5.051436 7 H -0.038395 0.003143 0.000344 0.005425 -0.037977 0.358479 8 C 0.007721 -0.000155 0.004843 -0.035868 0.299921 -0.045916 9 O -0.000052 -0.000001 0.000363 0.001801 -0.093145 0.004381 10 H 0.000001 0.000001 0.000007 -0.000521 0.011269 -0.000260 11 O 0.000950 -0.000016 -0.000054 0.003899 -0.093250 0.002460 12 H 0.000333 0.003165 -0.040321 0.359786 -0.032188 0.005341 13 H 0.005715 -0.027400 0.348164 -0.034624 0.002924 0.000153 14 N -0.040025 0.173536 -0.040401 0.004072 -0.000003 0.004038 15 O 0.001809 -0.097680 0.007102 -0.000034 -0.000015 0.001131 16 O 0.007024 -0.098201 0.001950 0.001137 -0.000012 -0.000030 17 H 0.349299 -0.027839 0.005657 0.000188 0.003002 -0.035186 7 8 9 10 11 12 1 C -0.038395 0.007721 -0.000052 0.000001 0.000950 0.000333 2 C 0.003143 -0.000155 -0.000001 0.000001 -0.000016 0.003165 3 C 0.000344 0.004843 0.000363 0.000007 -0.000054 -0.040321 4 C 0.005425 -0.035868 0.001801 -0.000521 0.003899 0.359786 5 C -0.037977 0.299921 -0.093145 0.011269 -0.093250 -0.032188 6 C 0.358479 -0.045916 0.004381 -0.000260 0.002460 0.005341 7 H 0.526460 -0.009371 0.000313 -0.000028 0.012886 -0.000147 8 C -0.009371 4.388201 0.284771 -0.008997 0.576214 -0.010011 9 O 0.000313 0.284771 8.242435 0.222344 -0.093481 0.008674 10 H -0.000028 -0.008997 0.222344 0.347060 0.010019 -0.000266 11 O 0.012886 0.576214 -0.093481 0.010019 8.040733 0.000094 12 H -0.000147 -0.010011 0.008674 -0.000266 0.000094 0.531293 13 H 0.000014 -0.000085 -0.000002 0.000000 0.000000 -0.004182 14 N -0.000065 0.000000 0.000000 0.000000 0.000000 -0.000066 15 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 16 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 17 H -0.003928 -0.000102 0.000000 0.000000 0.000001 0.000013 13 14 15 16 17 1 C 0.005715 -0.040025 0.001809 0.007024 0.349299 2 C -0.027400 0.173536 -0.097680 -0.098201 -0.027839 3 C 0.348164 -0.040401 0.007102 0.001950 0.005657 4 C -0.034624 0.004072 -0.000034 0.001137 0.000188 5 C 0.002924 -0.000003 -0.000015 -0.000012 0.003002 6 C 0.000153 0.004038 0.001131 -0.000030 -0.035186 7 H 0.000014 -0.000065 0.000001 0.000001 -0.003928 8 C -0.000085 0.000000 0.000000 0.000000 -0.000102 9 O -0.000002 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.004182 -0.000066 0.000001 0.000001 0.000013 13 H 0.512824 -0.011913 0.000167 0.017708 -0.000129 14 N -0.011913 5.946853 0.295347 0.296009 -0.011728 15 O 0.000167 0.295347 8.265113 -0.103465 0.017357 16 O 0.017708 0.296009 -0.103465 8.265931 0.000161 17 H -0.000129 -0.011728 0.017357 0.000161 0.511718 Mulliken charges: 1 1 C -0.154817 2 C 0.283170 3 C -0.154383 4 C -0.172514 5 C 0.086112 6 C -0.169726 7 H 0.182847 8 C 0.548837 9 O -0.578402 10 H 0.419373 11 O -0.460455 12 H 0.178481 13 H 0.190666 14 N 0.384346 15 O -0.386835 16 O -0.388213 17 H 0.191514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036696 2 C 0.283170 3 C 0.036283 4 C 0.005966 5 C 0.086112 6 C 0.013120 8 C 0.548837 9 O -0.159029 11 O -0.460455 14 N 0.384346 15 O -0.386835 16 O -0.388213 APT charges: 1 1 C -0.035333 2 C -0.063779 3 C -0.044402 4 C -0.033847 5 C -0.138733 6 C -0.041657 7 H 0.079407 8 C 1.275115 9 O -0.727151 10 H 0.309952 11 O -0.756896 12 H 0.070253 13 H 0.096576 14 N 1.181631 15 O -0.633294 16 O -0.635078 17 H 0.097237 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061905 2 C -0.063779 3 C 0.052173 4 C 0.036405 5 C -0.138733 6 C 0.037750 8 C 1.275115 9 O -0.417200 11 O -0.756896 14 N 1.181631 15 O -0.633294 16 O -0.635078 Electronic spatial extent (au): = 2451.4739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3780 Y= 3.3991 Z= 0.0000 Tot= 3.6678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7459 YY= -77.7007 ZZ= -66.1627 XY= 6.7309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7905 YY= -8.1642 ZZ= 3.3738 XY= 6.7309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2847 YYY= 101.4484 ZZZ= 0.0000 XYY= 34.8280 XXY= -0.3291 XXZ= 0.0000 XZZ= -0.0647 YZZ= -2.5966 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.8023 YYYY= -2376.0553 ZZZZ= -58.7067 XXXY= -16.1625 XXXZ= 0.0000 YYYX= 138.6151 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -521.8938 XXZZ= -92.7732 YYZZ= -389.2988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9125 N-N= 6.506894087853D+02 E-N=-2.762555933836D+03 KE= 6.197790455463D+02 Symmetry A' KE= 5.962598747603D+02 Symmetry A" KE= 2.351917078602D+01 Exact polarizability: 99.102 0.094 139.672 0.000 0.000 32.918 Approx polarizability: 205.482 -6.101 208.605 0.000 0.000 51.295 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 --- -2.4976 -0.0006 -0.0005 0.0009 8.1377 13.1883 Low frequencies --- 49.2032 74.2045 82.7314 Diagonal vibrational polarizability: 10.7666521 20.3419781 30.1469356 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 -- 49.2021 74.1162 82.7307 Red. masses -- 13.8092 5.9904 8.4735 Frc consts -- 0.0197 0.0194 0.0342 IR Inten -- 0.5531 0.3003 2.2784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.28 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.18 3 6 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 0.23 4 6 0.00 0.00 0.05 0.00 0.00 0.24 0.00 0.00 0.24 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.21 6 6 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 0.29 7 1 0.00 0.00 -0.13 0.00 0.00 -0.34 0.00 0.00 0.29 8 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.09 9 8 0.00 0.00 0.41 0.00 0.00 -0.28 0.00 0.00 -0.18 10 1 0.00 0.00 0.34 0.00 0.00 -0.24 0.00 0.00 -0.42 11 8 0.00 0.00 -0.39 0.00 0.00 0.24 0.00 0.00 -0.29 12 1 0.00 0.00 0.10 0.00 0.00 0.41 0.00 0.00 0.21 13 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.18 14 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 15 8 0.00 0.00 0.52 0.00 0.00 0.15 0.00 0.00 -0.25 16 8 0.00 0.00 -0.51 0.00 0.00 -0.20 0.00 0.00 -0.22 17 1 0.00 0.00 -0.04 0.00 0.00 -0.35 0.00 0.00 0.27 4 5 6 A' A" A' Frequencies -- 161.4257 247.4382 278.1442 Red. masses -- 9.0446 6.4452 6.8937 Frc consts -- 0.1389 0.2325 0.3142 IR Inten -- 2.2235 3.4741 2.3959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.03 0.00 0.00 0.00 0.21 -0.15 0.12 0.00 2 6 -0.14 0.01 0.00 0.00 0.00 0.34 -0.22 -0.02 0.00 3 6 -0.17 0.04 0.00 0.00 0.00 0.22 -0.16 -0.13 0.00 4 6 -0.21 0.02 0.00 0.00 0.00 -0.18 0.07 -0.13 0.00 5 6 -0.21 0.01 0.00 0.00 0.00 -0.35 0.16 0.01 0.00 6 6 -0.21 -0.01 0.00 0.00 0.00 -0.18 0.08 0.13 0.00 7 1 -0.23 -0.04 0.00 0.00 0.00 -0.27 0.17 0.26 0.00 8 6 0.03 0.01 0.00 0.00 0.00 -0.12 0.11 0.02 0.00 9 8 0.18 -0.29 0.00 0.00 0.00 0.08 0.00 0.25 0.00 10 1 0.42 -0.26 0.00 0.00 0.00 0.42 -0.21 0.22 0.00 11 8 0.20 0.27 0.00 0.00 0.00 0.12 -0.01 -0.16 0.00 12 1 -0.22 0.05 0.00 0.00 0.00 -0.29 0.16 -0.28 0.00 13 1 -0.15 0.07 0.00 0.00 0.00 0.31 -0.25 -0.25 0.00 14 7 0.08 0.00 0.00 0.00 0.00 0.08 -0.06 -0.03 0.00 15 8 0.18 -0.20 0.00 0.00 0.00 -0.12 0.08 -0.29 0.00 16 8 0.19 0.20 0.00 0.00 0.00 -0.13 0.08 0.22 0.00 17 1 -0.15 -0.06 0.00 0.00 0.00 0.31 -0.24 0.26 0.00 7 8 9 A' A" A" Frequencies -- 296.3710 421.3112 459.1459 Red. masses -- 12.6537 3.0210 3.3982 Frc consts -- 0.6548 0.3159 0.4221 IR Inten -- 0.3381 0.2687 6.6832 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 0.00 0.00 -0.22 0.00 0.00 -0.08 2 6 0.04 -0.18 0.00 0.00 0.00 0.01 0.00 0.00 0.27 3 6 -0.03 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 4 6 -0.09 0.05 0.00 0.00 0.00 -0.22 0.00 0.00 -0.10 5 6 -0.04 0.17 0.00 0.00 0.00 0.01 0.00 0.00 0.23 6 6 0.03 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 -0.13 7 1 -0.06 -0.14 0.00 0.00 0.00 0.43 0.00 0.00 -0.42 8 6 -0.01 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.15 9 8 -0.01 0.34 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 -0.09 0.33 0.00 0.00 0.00 -0.07 0.00 0.00 -0.44 11 8 0.06 0.42 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 12 1 -0.05 -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 -0.37 13 1 0.05 0.12 0.00 0.00 0.00 0.43 0.00 0.00 -0.39 14 7 0.01 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.12 15 8 0.00 -0.31 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 16 8 -0.04 -0.40 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 17 1 0.05 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 -0.35 10 11 12 A' A' A' Frequencies -- 482.9932 509.6958 546.4060 Red. masses -- 7.9530 8.5316 6.1231 Frc consts -- 1.0931 1.3059 1.0771 IR Inten -- 12.8436 19.4038 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.00 -0.08 0.22 0.00 0.17 -0.07 0.00 2 6 -0.02 -0.04 0.00 -0.05 0.12 0.00 0.16 0.03 0.00 3 6 -0.09 -0.05 0.00 -0.11 0.23 0.00 0.17 0.15 0.00 4 6 -0.20 -0.07 0.00 -0.08 0.22 0.00 -0.08 0.15 0.00 5 6 -0.15 -0.09 0.00 -0.04 0.13 0.00 -0.13 0.01 0.00 6 6 -0.22 -0.14 0.00 -0.09 0.24 0.00 -0.10 -0.07 0.00 7 1 -0.26 -0.21 0.00 -0.05 0.29 0.00 -0.20 -0.23 0.00 8 6 0.22 -0.05 0.00 0.09 -0.04 0.00 0.11 -0.04 0.00 9 8 0.10 0.34 0.00 0.14 -0.08 0.00 0.10 0.09 0.00 10 1 -0.40 0.27 0.00 0.29 -0.06 0.00 -0.06 0.07 0.00 11 8 0.18 -0.14 0.00 -0.07 -0.33 0.00 0.06 -0.15 0.00 12 1 -0.24 0.00 0.00 -0.10 0.25 0.00 -0.19 0.35 0.00 13 1 -0.07 -0.02 0.00 -0.08 0.26 0.00 0.30 0.34 0.00 14 7 0.13 0.06 0.00 0.11 -0.11 0.00 -0.19 -0.01 0.00 15 8 0.03 0.27 0.00 0.10 -0.07 0.00 -0.10 -0.26 0.00 16 8 0.07 -0.07 0.00 0.00 -0.34 0.00 -0.12 0.19 0.00 17 1 -0.07 -0.24 0.00 -0.12 0.28 0.00 0.28 -0.26 0.00 13 14 15 A" A' A' Frequencies -- 611.5323 641.7663 668.7921 Red. masses -- 1.3714 7.1275 4.7621 Frc consts -- 0.3022 1.7296 1.2550 IR Inten -- 57.9428 0.2996 30.5419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.21 -0.29 0.00 0.10 -0.08 0.00 2 6 0.00 0.00 0.07 -0.12 0.00 0.00 0.00 -0.16 0.00 3 6 0.00 0.00 -0.06 -0.20 0.30 0.00 -0.11 -0.05 0.00 4 6 0.00 0.00 0.05 0.22 0.29 0.00 -0.14 -0.05 0.00 5 6 0.00 0.00 0.05 0.12 -0.01 0.00 0.00 0.15 0.00 6 6 0.00 0.00 0.06 0.21 -0.30 0.00 0.11 -0.07 0.00 7 1 0.00 0.00 -0.01 0.27 -0.20 0.00 0.00 -0.24 0.00 8 6 0.00 0.00 -0.09 0.01 -0.01 0.00 -0.01 0.22 0.00 9 8 0.00 0.00 -0.05 0.03 0.01 0.00 0.22 -0.01 0.00 10 1 0.00 0.00 0.94 0.00 0.00 0.00 0.77 0.07 0.00 11 8 0.00 0.00 0.00 0.03 0.00 0.00 -0.22 -0.09 0.00 12 1 0.00 0.00 -0.02 0.28 0.20 0.00 -0.05 -0.20 0.00 13 1 0.00 0.00 -0.19 -0.27 0.18 0.00 -0.03 0.07 0.00 14 7 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 15 8 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.07 0.08 0.00 16 8 0.00 0.00 -0.01 -0.03 0.00 0.00 0.06 0.09 0.00 17 1 0.00 0.00 -0.21 -0.28 -0.17 0.00 0.04 0.03 0.00 16 17 18 A" A" A' Frequencies -- 693.8246 733.0222 780.9765 Red. masses -- 3.3760 3.1938 5.7657 Frc consts -- 0.9575 1.0111 2.0719 IR Inten -- 9.4791 106.8950 48.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.02 -0.21 -0.09 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.20 0.00 3 6 0.00 0.00 0.15 0.00 0.00 0.02 0.21 -0.09 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.06 0.17 -0.06 0.00 5 6 0.00 0.00 0.18 0.00 0.00 0.01 0.00 -0.10 0.00 6 6 0.00 0.00 -0.14 0.00 0.00 0.05 -0.17 -0.06 0.00 7 1 0.00 0.00 -0.39 0.00 0.00 -0.32 -0.11 0.05 0.00 8 6 0.00 0.00 0.13 0.00 0.00 -0.23 -0.04 0.16 0.00 9 8 0.00 0.00 -0.08 0.00 0.00 0.08 0.17 0.06 0.00 10 1 0.00 0.00 0.66 0.00 0.00 -0.41 0.56 0.11 0.00 11 8 0.00 0.00 -0.05 0.00 0.00 0.08 -0.17 0.03 0.00 12 1 0.00 0.00 -0.39 0.00 0.00 -0.35 0.11 0.06 0.00 13 1 0.00 0.00 0.18 0.00 0.00 -0.48 0.05 -0.36 0.00 14 7 0.00 0.00 -0.20 0.00 0.00 -0.27 0.00 0.15 0.00 15 8 0.00 0.00 0.06 0.00 0.00 0.08 0.16 -0.08 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.08 -0.16 -0.07 0.00 17 1 0.00 0.00 0.16 0.00 0.00 -0.45 -0.05 -0.35 0.00 19 20 21 A" A" A' Frequencies -- 793.3267 863.4805 870.1897 Red. masses -- 6.0751 1.2493 9.8583 Frc consts -- 2.2527 0.5488 4.3983 IR Inten -- 9.9957 0.0491 32.2067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.21 -0.01 0.00 2 6 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 -0.08 -0.21 0.00 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.08 -0.26 -0.08 0.00 5 6 0.00 0.00 -0.30 0.00 0.00 0.01 0.00 0.10 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 0.25 -0.09 0.00 7 1 0.00 0.00 0.46 0.00 0.00 -0.42 0.13 -0.31 0.00 8 6 0.00 0.00 0.40 0.00 0.00 -0.01 0.03 -0.03 0.00 9 8 0.00 0.00 -0.10 0.00 0.00 0.00 -0.07 -0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.02 -0.19 -0.04 0.00 11 8 0.00 0.00 -0.11 0.00 0.00 0.00 0.06 -0.02 0.00 12 1 0.00 0.00 0.46 0.00 0.00 0.52 -0.15 -0.29 0.00 13 1 0.00 0.00 -0.19 0.00 0.00 0.54 -0.16 0.09 0.00 14 7 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.36 0.00 15 8 0.00 0.00 0.07 0.00 0.00 0.00 0.37 -0.08 0.00 16 8 0.00 0.00 0.07 0.00 0.00 0.00 -0.37 -0.07 0.00 17 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.16 0.08 0.00 22 23 24 A" A" A" Frequencies -- 899.1866 994.6805 1007.7857 Red. masses -- 1.8182 1.3383 1.3193 Frc consts -- 0.8661 0.7801 0.7895 IR Inten -- 19.8352 0.1789 0.0396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.10 2 6 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.04 5 6 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.03 6 6 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.11 7 1 0.00 0.00 -0.51 0.00 0.00 -0.29 0.00 0.00 0.67 8 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.02 9 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.43 0.00 0.00 0.65 0.00 0.00 0.24 13 1 0.00 0.00 -0.39 0.00 0.00 -0.65 0.00 0.00 -0.27 14 7 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.02 15 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 -0.62 25 26 27 A' A' A' Frequencies -- 1036.0392 1121.8473 1129.6441 Red. masses -- 3.0070 3.0702 3.1083 Frc consts -- 1.9017 2.2766 2.3370 IR Inten -- 10.6478 108.7220 23.9827 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.04 0.00 0.09 0.13 0.00 0.05 -0.01 0.00 2 6 0.00 -0.06 0.00 -0.03 0.05 0.00 0.01 0.36 0.00 3 6 -0.21 0.03 0.00 -0.03 0.01 0.00 -0.06 0.02 0.00 4 6 0.20 0.03 0.00 -0.02 0.02 0.00 -0.11 -0.08 0.00 5 6 0.00 -0.05 0.00 -0.06 -0.21 0.00 0.01 0.02 0.00 6 6 -0.20 0.04 0.00 0.10 -0.08 0.00 0.09 -0.06 0.00 7 1 -0.37 -0.23 0.00 0.07 -0.15 0.00 0.09 -0.07 0.00 8 6 -0.02 -0.01 0.00 -0.13 -0.12 0.00 0.01 0.02 0.00 9 8 0.02 0.01 0.00 0.17 0.07 0.00 -0.02 -0.01 0.00 10 1 0.01 0.01 0.00 -0.21 0.02 0.00 0.02 0.00 0.00 11 8 -0.01 0.01 0.00 -0.07 0.07 0.00 0.00 0.00 0.00 12 1 0.35 -0.22 0.00 -0.29 0.48 0.00 -0.04 -0.23 0.00 13 1 -0.40 -0.27 0.00 -0.19 -0.24 0.00 -0.33 -0.38 0.00 14 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 15 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 16 8 -0.02 0.01 0.00 0.01 -0.01 0.00 0.08 -0.03 0.00 17 1 0.39 -0.26 0.00 -0.16 0.57 0.00 0.40 -0.58 0.00 28 29 30 A' A' A' Frequencies -- 1137.7762 1201.8641 1221.2550 Red. masses -- 1.5829 1.2682 1.8077 Frc consts -- 1.2073 1.0793 1.5885 IR Inten -- 3.7292 79.5948 204.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.03 -0.03 0.00 0.02 0.07 0.00 2 6 0.02 -0.02 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 3 6 -0.05 0.09 0.00 -0.03 -0.03 0.00 -0.03 0.07 0.00 4 6 -0.03 -0.07 0.00 -0.02 0.06 0.00 0.00 -0.05 0.00 5 6 0.03 -0.12 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 6 6 0.00 0.06 0.00 0.01 0.03 0.00 -0.02 -0.06 0.00 7 1 0.30 0.55 0.00 0.25 0.43 0.00 -0.12 -0.24 0.00 8 6 -0.05 -0.04 0.00 0.03 0.04 0.00 0.05 0.07 0.00 9 8 0.06 0.03 0.00 -0.06 0.00 0.00 -0.12 0.02 0.00 10 1 -0.03 0.02 0.00 0.35 0.05 0.00 0.76 0.13 0.00 11 8 -0.04 0.03 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 12 1 0.06 -0.26 0.00 -0.29 0.53 0.00 0.01 -0.09 0.00 13 1 0.22 0.55 0.00 -0.21 -0.34 0.00 0.13 0.33 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 17 1 0.18 -0.33 0.00 0.15 -0.24 0.00 -0.14 0.35 0.00 31 32 33 A' A' A' Frequencies -- 1331.2213 1378.2717 1393.5756 Red. masses -- 1.3026 8.4762 3.9884 Frc consts -- 1.3601 9.4868 4.5637 IR Inten -- 3.8605 24.0056 373.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.14 0.25 0.00 0.04 -0.01 0.00 2 6 0.08 0.00 0.00 0.37 0.00 0.00 -0.03 -0.04 0.00 3 6 0.02 0.06 0.00 -0.16 -0.23 0.00 -0.01 0.07 0.00 4 6 -0.01 0.01 0.00 -0.18 0.27 0.00 0.03 -0.07 0.00 5 6 -0.10 0.00 0.00 0.37 -0.04 0.00 0.00 -0.10 0.00 6 6 -0.02 -0.02 0.00 -0.20 -0.29 0.00 -0.01 0.00 0.00 7 1 0.26 0.43 0.00 0.16 0.29 0.00 0.01 0.04 0.00 8 6 0.02 0.02 0.00 0.05 0.05 0.00 0.18 0.23 0.00 9 8 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.01 -0.09 0.00 10 1 0.03 0.01 0.00 -0.35 -0.08 0.00 -0.78 -0.17 0.00 11 8 0.01 -0.01 0.00 -0.05 0.03 0.00 -0.07 0.00 0.00 12 1 0.25 -0.46 0.00 0.11 -0.26 0.00 -0.17 0.27 0.00 13 1 -0.25 -0.38 0.00 0.02 0.06 0.00 -0.03 0.05 0.00 14 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.25 0.00 15 8 -0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.13 -0.09 0.00 16 8 0.00 0.01 0.00 -0.02 0.03 0.00 0.13 -0.10 0.00 17 1 -0.25 0.42 0.00 0.00 0.02 0.00 -0.04 0.12 0.00 34 35 36 A' A' A' Frequencies -- 1402.9428 1452.0829 1537.4537 Red. masses -- 5.2306 3.4399 2.4075 Frc consts -- 6.0657 4.2735 3.3529 IR Inten -- 34.5160 20.1529 0.9534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.06 -0.16 0.00 0.11 -0.12 0.00 2 6 0.01 -0.09 0.00 0.19 -0.01 0.00 0.01 0.14 0.00 3 6 0.02 -0.06 0.00 -0.03 0.16 0.00 -0.11 -0.12 0.00 4 6 -0.02 0.08 0.00 -0.08 -0.14 0.00 0.10 -0.07 0.00 5 6 -0.01 0.11 0.00 0.23 0.02 0.00 0.01 0.15 0.00 6 6 0.02 0.00 0.00 -0.06 0.17 0.00 -0.10 -0.06 0.00 7 1 0.02 -0.01 0.00 -0.37 -0.30 0.00 0.17 0.41 0.00 8 6 -0.18 -0.23 0.00 -0.05 -0.07 0.00 -0.03 -0.04 0.00 9 8 0.02 0.09 0.00 0.01 0.01 0.00 0.00 0.01 0.00 10 1 0.71 0.16 0.00 0.07 0.01 0.00 0.05 0.01 0.00 11 8 0.07 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 12 1 0.16 -0.24 0.00 -0.33 0.25 0.00 -0.18 0.44 0.00 13 1 0.01 -0.09 0.00 -0.35 -0.32 0.00 0.21 0.43 0.00 14 7 0.00 0.33 0.00 0.02 0.01 0.00 0.00 0.01 0.00 15 8 -0.16 -0.12 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 16 8 0.16 -0.13 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 17 1 0.10 -0.21 0.00 -0.32 0.24 0.00 -0.21 0.43 0.00 37 38 39 A' A' A' Frequencies -- 1620.8904 1659.5404 1672.3238 Red. masses -- 10.2216 5.8155 9.8350 Frc consts -- 15.8225 9.4365 16.2057 IR Inten -- 107.4872 5.2232 102.8459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 0.00 -0.07 0.28 0.00 0.20 -0.03 0.00 2 6 0.31 -0.01 0.00 0.02 -0.14 0.00 -0.41 -0.01 0.00 3 6 -0.20 -0.08 0.00 0.06 0.27 0.00 0.22 0.09 0.00 4 6 0.20 -0.11 0.00 0.09 -0.31 0.00 -0.15 0.06 0.00 5 6 -0.33 0.00 0.00 0.00 0.22 0.00 0.25 0.03 0.00 6 6 0.19 0.07 0.00 -0.09 -0.30 0.00 -0.17 -0.13 0.00 7 1 0.02 -0.24 0.00 0.29 0.29 0.00 0.07 0.29 0.00 8 6 -0.01 0.05 0.00 -0.02 -0.03 0.00 0.02 -0.05 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 11 8 0.03 -0.03 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 12 1 -0.01 0.29 0.00 -0.28 0.33 0.00 0.00 -0.23 0.00 13 1 -0.01 0.22 0.00 -0.24 -0.20 0.00 0.03 -0.27 0.00 14 7 0.48 -0.01 0.00 -0.05 -0.02 0.00 0.49 -0.01 0.00 15 8 -0.21 -0.11 0.00 0.03 0.02 0.00 -0.19 -0.08 0.00 16 8 -0.21 0.12 0.00 0.00 0.00 0.00 -0.19 0.08 0.00 17 1 0.00 -0.24 0.00 0.23 -0.23 0.00 0.10 0.21 0.00 40 41 42 A' A' A' Frequencies -- 1828.8296 3233.9228 3238.7320 Red. masses -- 10.1151 1.0903 1.0899 Frc consts -- 19.9327 6.7181 6.7357 IR Inten -- 281.5488 0.6162 0.5269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 5 6 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 0.00 0.82 -0.50 0.00 0.04 -0.03 0.00 8 6 0.59 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.48 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.37 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.03 0.00 -0.03 -0.02 0.00 0.82 0.46 0.00 13 1 0.01 0.02 0.00 0.03 -0.02 0.00 -0.28 0.17 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.04 0.00 -0.21 -0.12 0.00 0.01 0.01 0.00 43 44 45 A' A' A' Frequencies -- 3256.6560 3257.1077 3697.4072 Red. masses -- 1.0931 1.0938 1.0642 Frc consts -- 6.8302 6.8367 8.5720 IR Inten -- 1.0676 1.2869 89.0939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.06 0.04 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.04 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.09 -0.06 0.00 -0.18 0.11 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.99 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 0.13 0.00 0.17 0.10 0.00 0.00 0.00 0.00 13 1 0.68 -0.42 0.00 0.42 -0.26 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.45 0.26 0.00 -0.70 -0.41 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 605.119969 3827.118939 4432.238908 X 0.017887 0.999840 0.000000 Y 0.999840 -0.017887 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14313 0.02263 0.01954 Rotational constants (GHZ): 2.98245 0.47157 0.40719 Zero-point vibrational energy 310891.1 (Joules/Mol) 74.30475 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.79 106.64 119.03 232.26 356.01 (Kelvin) 400.19 426.41 606.17 660.61 694.92 733.34 786.16 879.86 923.36 962.24 998.26 1054.65 1123.65 1141.42 1242.35 1252.01 1293.73 1431.12 1449.98 1490.63 1614.09 1625.30 1637.00 1729.21 1757.11 1915.33 1983.02 2005.04 2018.52 2089.22 2212.05 2332.10 2387.71 2406.10 2631.27 4652.89 4659.81 4685.60 4686.25 5319.74 Zero-point correction= 0.118412 (Hartree/Particle) Thermal correction to Energy= 0.128043 Thermal correction to Enthalpy= 0.128987 Thermal correction to Gibbs Free Energy= 0.082067 Sum of electronic and zero-point Energies= -625.202289 Sum of electronic and thermal Energies= -625.192658 Sum of electronic and thermal Enthalpies= -625.191714 Sum of electronic and thermal Free Energies= -625.238634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.348 35.758 98.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.707 Vibrational 78.571 29.797 26.797 Vibration 1 0.595 1.978 4.849 Vibration 2 0.599 1.966 4.041 Vibration 3 0.600 1.961 3.825 Vibration 4 0.622 1.890 2.533 Vibration 5 0.661 1.767 1.749 Vibration 6 0.679 1.714 1.545 Vibration 7 0.690 1.680 1.437 Vibration 8 0.784 1.424 0.888 Vibration 9 0.817 1.341 0.769 Vibration 10 0.839 1.288 0.702 Vibration 11 0.865 1.229 0.634 Vibration 12 0.902 1.148 0.552 Vibration 13 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.178557D-37 -37.748223 -86.918496 Total V=0 0.521760D+17 16.717470 38.493398 Vib (Bot) 0.183505D-51 -51.736353 -119.127355 Vib (Bot) 1 0.420183D+01 0.623439 1.435521 Vib (Bot) 2 0.278110D+01 0.444216 1.022846 Vib (Bot) 3 0.248825D+01 0.395895 0.911581 Vib (Bot) 4 0.125182D+01 0.097543 0.224602 Vib (Bot) 5 0.789723D+00 -0.102525 -0.236073 Vib (Bot) 6 0.691906D+00 -0.159953 -0.368306 Vib (Bot) 7 0.642989D+00 -0.191796 -0.441627 Vib (Bot) 8 0.416351D+00 -0.380540 -0.876227 Vib (Bot) 9 0.370706D+00 -0.430970 -0.992346 Vib (Bot) 10 0.345381D+00 -0.461701 -1.063107 Vib (Bot) 11 0.319668D+00 -0.495301 -1.140472 Vib (Bot) 12 0.288199D+00 -0.540308 -1.244106 Vib (Bot) 13 0.241273D+00 -0.617492 -1.421827 Vib (V=0) 0.536217D+03 2.729341 6.284539 Vib (V=0) 1 0.473148D+01 0.674997 1.554237 Vib (V=0) 2 0.332569D+01 0.521881 1.201676 Vib (V=0) 3 0.303799D+01 0.482587 1.111197 Vib (V=0) 4 0.184799D+01 0.266699 0.614096 Vib (V=0) 5 0.143470D+01 0.156761 0.360955 Vib (V=0) 6 0.135366D+01 0.131509 0.302811 Vib (V=0) 7 0.131452D+01 0.118766 0.273468 Vib (V=0) 8 0.115065D+01 0.060944 0.140329 Vib (V=0) 9 0.112243D+01 0.050160 0.115499 Vib (V=0) 10 0.110769D+01 0.044419 0.102278 Vib (V=0) 11 0.109345D+01 0.038801 0.089342 Vib (V=0) 12 0.107711D+01 0.032261 0.074283 Vib (V=0) 13 0.105517D+01 0.023322 0.053701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848428D+08 7.928615 18.256311 Rotational 0.114687D+07 6.059515 13.952548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026180 0.000000000 0.000023202 2 6 0.000131822 0.000000000 -0.000071010 3 6 -0.000085830 0.000000000 0.000059658 4 6 0.000076303 0.000000000 -0.000021958 5 6 -0.000076441 0.000000000 -0.000071480 6 6 -0.000020326 0.000000000 0.000054656 7 1 0.000009450 0.000000000 -0.000014304 8 6 -0.000084053 0.000000000 0.000246365 9 8 0.000204539 0.000000000 0.000170338 10 1 0.000006620 0.000000000 0.000051914 11 8 -0.000146340 0.000000000 -0.000403782 12 1 -0.000002010 0.000000000 -0.000005984 13 1 0.000013911 0.000000000 -0.000020043 14 7 -0.000015655 0.000000000 0.000251836 15 8 0.000066608 0.000000000 -0.000007163 16 8 -0.000030852 0.000000000 -0.000239094 17 1 -0.000021564 0.000000000 -0.000003151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403782 RMS 0.000099873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000394767 RMS 0.000076966 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 --- 0.00293 0.00442 0.01681 0.01803 0.01889 Eigenvalues --- 0.02049 0.02119 0.02174 0.02387 0.02623 Eigenvalues --- 0.02746 0.02829 0.06582 0.10979 0.11195 Eigenvalues --- 0.11278 0.11746 0.12583 0.15497 0.17500 Eigenvalues --- 0.17951 0.19561 0.20782 0.22819 0.24030 Eigenvalues --- 0.24633 0.26101 0.29174 0.34723 0.35451 Eigenvalues --- 0.36965 0.37060 0.37714 0.38389 0.39817 Eigenvalues --- 0.42452 0.42967 0.45265 0.47303 0.47606 Eigenvalues --- 0.49904 0.51995 0.61323 0.78102 0.88044 Angle between quadratic step and forces= 31.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035509 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 -0.00005 0.00000 -0.00009 -0.00009 2.63430 R2 2.62723 -0.00006 0.00000 -0.00011 -0.00011 2.62711 R3 2.04615 0.00002 0.00000 0.00003 0.00003 2.04617 R4 2.63316 -0.00004 0.00000 -0.00014 -0.00014 2.63302 R5 2.78916 -0.00001 0.00000 0.00017 0.00017 2.78934 R6 2.62994 0.00002 0.00000 0.00012 0.00012 2.63006 R7 2.04622 -0.00002 0.00000 -0.00005 -0.00005 2.04616 R8 2.64951 -0.00001 0.00000 -0.00001 -0.00001 2.64950 R9 2.04796 0.00000 0.00000 -0.00003 -0.00003 2.04793 R10 2.64889 -0.00003 0.00000 -0.00005 -0.00005 2.64884 R11 2.81927 -0.00005 0.00000 -0.00013 -0.00013 2.81914 R12 2.04934 0.00001 0.00000 0.00004 0.00004 2.04938 R13 2.55961 0.00031 0.00000 0.00057 0.00057 2.56018 R14 2.29228 0.00039 0.00000 0.00039 0.00039 2.29266 R15 1.84328 -0.00003 0.00000 -0.00008 -0.00008 1.84320 R16 2.32369 -0.00005 0.00000 -0.00001 -0.00001 2.32369 R17 2.32439 -0.00024 0.00000 -0.00040 -0.00040 2.32399 A1 2.06781 -0.00003 0.00000 -0.00019 -0.00019 2.06761 A2 2.08848 0.00001 0.00000 0.00002 0.00002 2.08850 A3 2.12690 0.00002 0.00000 0.00018 0.00018 2.12707 A4 2.13612 0.00008 0.00000 0.00038 0.00038 2.13650 A5 2.07406 -0.00011 0.00000 -0.00038 -0.00038 2.07368 A6 2.07300 0.00003 0.00000 0.00000 0.00000 2.07300 A7 2.07060 -0.00005 0.00000 -0.00022 -0.00022 2.07038 A8 2.08739 0.00004 0.00000 0.00018 0.00018 2.08757 A9 2.12520 0.00001 0.00000 0.00004 0.00004 2.12523 A10 2.09509 -0.00003 0.00000 -0.00011 -0.00011 2.09497 A11 2.09647 0.00002 0.00000 0.00009 0.00009 2.09656 A12 2.09163 0.00002 0.00000 0.00003 0.00003 2.09165 A13 2.09780 0.00004 0.00000 0.00019 0.00019 2.09798 A14 2.13145 -0.00005 0.00000 -0.00021 -0.00021 2.13124 A15 2.05393 0.00000 0.00000 0.00003 0.00003 2.05396 A16 2.09895 -0.00001 0.00000 -0.00004 -0.00004 2.09891 A17 2.11053 0.00002 0.00000 0.00017 0.00017 2.11070 A18 2.07370 -0.00001 0.00000 -0.00013 -0.00013 2.07357 A19 1.96975 -0.00005 0.00000 -0.00009 -0.00009 1.96966 A20 2.17397 -0.00016 0.00000 -0.00051 -0.00051 2.17346 A21 2.13947 0.00021 0.00000 0.00060 0.00060 2.14007 A22 1.85019 0.00009 0.00000 0.00052 0.00052 1.85071 A23 2.05183 -0.00009 0.00000 -0.00029 -0.00029 2.05154 A24 2.05170 0.00007 0.00000 0.00023 0.00023 2.05193 A25 2.17965 0.00002 0.00000 0.00006 0.00006 2.17971 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.444134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3903 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R5 R(2,14) 1.476 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4021 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4919 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3545 -DE/DX = 0.0003 ! ! R14 R(8,11) 1.213 -DE/DX = 0.0004 ! ! R15 R(9,10) 0.9754 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2296 -DE/DX = 0.0 ! ! R17 R(14,16) 1.23 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 118.4765 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.6613 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3909 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 118.8351 -DE/DX = -0.0001 ! ! A6 A(3,2,14) 118.774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6368 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5985 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.7647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0397 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.119 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8413 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1949 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.1233 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.6818 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2612 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.9243 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.8144 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.8583 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.5591 -DE/DX = -0.0002 ! ! A21 A(9,8,11) 122.5826 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 106.008 -DE/DX = 0.0001 ! ! A23 A(2,14,15) 117.5613 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 117.5538 -DE/DX = 0.0001 ! ! A25 A(15,14,16) 124.885 -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(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H5N1O4\BESSELMAN\26-Jun-20 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H5O4N para nitrobenzoic acid\\0,1\C,0.0519052206,0.,0.02220156 63\C,0.0757434456,0.,1.4160594835\C,1.2649478316,0.,2.1422684753\C,2.4 707787457,0.,1.4474241805\C,2.4729217332,0.,0.0453671251\C,1.262454487 1,0.,-0.6614761963\H,1.2902376444,0.,-1.7455855531\C,3.737625609,0.,-0 .7460054133\O,4.8457167806,0.,0.0329455157\H,5.6049803357,0.,-0.579399 0527\O,3.7910295785,0.,-1.9578489761\H,3.4099901116,0.,1.9881253628\H, 1.2306984356,0.,3.2245380459\N,-1.2048540151,0.,2.1499071576\O,-2.2404 961271,0.,1.4869791327\O,-1.1563254009,0.,3.3789633531\H,-0.8980134642 ,0.,-0.497464207\\Version=EM64L-G09RevD.01\State=1-A'\HF=-625.3207011\ 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 9 minutes 3.8 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 26 16:15:12 2018.