Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305114.kestrel.chem.wisc.edu/Gau-82617.inp" -scrdir="/scratch/305114.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 82618. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. %mem=8gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C9H7O3N A antianti ------------------ 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 O 8 B9 5 A8 4 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 12 B15 11 A14 4 D13 0 H 11 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.48 B9 1.258 B10 1.54 B11 1.309 B12 1.54 B13 1.275 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 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. A16 120. A17 120. A18 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 -20. D7 160. D8 -180. D9 -30. D10 0. D11 160. D12 -20. D13 -180. D14 150. D15 180. D16 180. D17 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(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,19) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,18) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.48 estimate D2E/DX2 ! ! R14 R(8,10) 1.258 estimate D2E/DX2 ! ! R15 R(11,12) 1.309 estimate D2E/DX2 ! ! R16 R(11,17) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.54 estimate D2E/DX2 ! ! R18 R(12,16) 1.09 estimate D2E/DX2 ! ! R19 R(13,14) 1.275 estimate D2E/DX2 ! ! R20 R(13,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,20) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,19) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,19) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,18) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 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(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,17) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,16) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 180.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(20,1,2,19) 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(20,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(20,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 180.0 estimate D2E/DX2 ! ! D11 D(19,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,12) -30.0 estimate D2E/DX2 ! ! D22 D(3,4,11,17) 150.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 150.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) -30.0 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) -20.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 160.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 160.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -20.0 estimate D2E/DX2 ! ! D33 D(4,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 180.0 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 160.0 estimate D2E/DX2 ! ! D38 D(11,12,13,15) -20.0 estimate D2E/DX2 ! ! D39 D(16,12,13,14) -20.0 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 160.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 120. 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 7 0 3.783665 -0.000000 -0.760000 9 8 0 5.026734 0.438373 -0.086941 10 8 0 3.816516 -0.372617 -1.961100 11 6 0 3.800985 -0.000000 2.194500 12 6 0 3.876924 0.566814 3.371970 13 6 0 2.632585 1.233653 3.987230 14 8 0 2.576612 1.442040 5.243839 15 1 0 1.799702 1.527487 3.348428 16 1 0 4.820892 0.566814 3.916970 17 1 0 4.681719 -0.471984 1.759024 18 1 0 1.233653 0.000000 3.226750 19 1 0 -0.943968 0.000000 1.969500 20 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 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 O 5.046562 5.267322 4.418646 3.004546 2.598153 10 O 4.307035 5.115362 4.858230 3.663536 2.409382 11 C 4.389000 3.878194 2.567982 1.540000 2.567982 12 C 5.169333 4.375438 2.972193 2.470008 3.698444 13 C 4.934613 3.875563 2.627391 2.849000 4.176987 14 O 6.017995 4.827604 3.679269 4.083966 5.439603 15 H 4.096842 3.045265 2.030219 2.545665 3.740438 16 H 6.237382 5.456618 4.044594 3.474630 4.604704 17 H 5.023488 4.717327 3.500658 2.288733 2.867152 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 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 N 2.550459 2.754786 0.000000 9 O 3.869192 4.185919 1.480000 0.000000 10 O 2.893035 2.614433 1.258000 2.373774 0.000000 11 C 3.878194 4.750285 2.954551 2.626710 4.172301 12 C 4.897858 5.837869 4.171709 3.647277 5.415517 13 C 5.056087 6.082515 5.038162 4.792003 6.274108 14 O 6.273597 7.316447 6.291466 5.952114 7.532695 15 H 4.375241 5.402139 4.811289 4.837527 5.989075 16 H 5.883812 6.774883 4.824020 4.011256 6.036805 17 H 4.268387 4.979418 2.715650 2.086953 3.820703 18 H 3.939000 5.029000 4.732519 5.055708 5.807221 19 H 3.454536 4.355242 5.459000 6.330119 6.184712 20 H 2.184034 2.514500 4.732519 6.004271 4.980601 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 C 2.470008 1.540000 0.000000 14 O 3.588459 2.441460 1.275000 0.000000 15 H 2.769459 2.288733 1.090000 2.050238 0.000000 16 H 2.080479 1.090000 2.288733 2.750162 3.220826 17 H 1.090000 2.080479 3.474630 4.498766 3.850988 18 H 2.767081 2.707258 2.014259 2.819870 1.633534 19 H 4.750285 5.052643 4.287757 5.019488 3.429632 20 H 5.479000 6.237382 5.903790 6.927093 5.001971 16 17 18 19 20 16 H 0.000000 17 H 2.399000 0.000000 18 H 3.696750 3.777055 0.000000 19 H 6.111262 5.649374 2.514500 0.000000 20 H 7.311912 6.097512 4.355242 2.514500 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120483 2.634858 -0.134244 2 6 0 0.271766 2.565579 0.159091 3 6 0 0.892849 1.301328 0.371515 4 6 0 0.121684 0.106356 0.290605 5 6 0 -1.270565 0.175635 -0.002729 6 6 0 -1.891648 1.439886 -0.215154 7 1 0 -2.956970 1.492898 -0.439607 8 7 0 -2.093430 -1.099449 -0.089063 9 8 0 -1.422385 -2.399508 -0.312549 10 8 0 -3.344847 -1.049699 0.029446 11 6 0 0.793125 -1.260403 0.520253 12 6 0 2.054184 -1.429987 0.212924 13 6 0 2.866343 -0.262739 -0.378287 14 8 0 4.140137 -0.281530 -0.326127 15 1 0 2.352213 0.579495 -0.841334 16 1 0 2.529425 -2.397368 0.375468 17 1 0 0.218286 -2.086572 0.938708 18 1 0 1.958170 1.248316 0.595969 19 1 0 0.861846 3.479949 0.221001 20 1 0 -1.595724 3.602239 -0.296787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1628475 0.6053126 0.4077498 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 718.3683253748 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 4.63D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.373364418 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0110 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22737 -19.18568 -19.15015 -14.57827 -10.29354 Alpha occ. eigenvalues -- -10.28602 -10.26405 -10.25206 -10.24736 -10.24453 Alpha occ. eigenvalues -- -10.24302 -10.22677 -10.21390 -1.17401 -1.01341 Alpha occ. eigenvalues -- -0.96630 -0.90204 -0.83109 -0.81899 -0.77101 Alpha occ. eigenvalues -- -0.72261 -0.67948 -0.63229 -0.61864 -0.58676 Alpha occ. eigenvalues -- -0.54320 -0.52181 -0.51864 -0.50487 -0.49547 Alpha occ. eigenvalues -- -0.48556 -0.46569 -0.45815 -0.43149 -0.41714 Alpha occ. eigenvalues -- -0.40541 -0.40066 -0.38744 -0.36520 -0.32782 Alpha occ. eigenvalues -- -0.32071 -0.30434 -0.29586 -0.28259 -0.26901 Alpha occ. eigenvalues -- -0.25070 Alpha virt. eigenvalues -- -0.13365 -0.07784 -0.04609 -0.03326 0.02026 Alpha virt. eigenvalues -- 0.04295 0.07130 0.09155 0.10834 0.12543 Alpha virt. eigenvalues -- 0.13561 0.14707 0.15056 0.16515 0.18002 Alpha virt. eigenvalues -- 0.20791 0.22177 0.25052 0.26203 0.27104 Alpha virt. eigenvalues -- 0.29073 0.32762 0.36055 0.38100 0.44856 Alpha virt. eigenvalues -- 0.47770 0.48109 0.49124 0.50362 0.51753 Alpha virt. eigenvalues -- 0.52723 0.52749 0.54928 0.55616 0.56202 Alpha virt. eigenvalues -- 0.56754 0.57799 0.59261 0.61398 0.62193 Alpha virt. eigenvalues -- 0.63202 0.64626 0.66873 0.68148 0.69465 Alpha virt. eigenvalues -- 0.73497 0.76552 0.77413 0.78177 0.80174 Alpha virt. eigenvalues -- 0.81728 0.82521 0.83401 0.84247 0.85875 Alpha virt. eigenvalues -- 0.86638 0.88132 0.89008 0.90119 0.91761 Alpha virt. eigenvalues -- 0.93390 0.95048 0.97843 0.98121 0.99912 Alpha virt. eigenvalues -- 1.00505 1.02055 1.04601 1.05902 1.07688 Alpha virt. eigenvalues -- 1.07948 1.09813 1.12071 1.14091 1.19174 Alpha virt. eigenvalues -- 1.20410 1.22064 1.23174 1.24833 1.29418 Alpha virt. eigenvalues -- 1.34077 1.38316 1.39485 1.42203 1.42801 Alpha virt. eigenvalues -- 1.43488 1.44208 1.45260 1.48152 1.49033 Alpha virt. eigenvalues -- 1.53156 1.56883 1.58644 1.61007 1.64688 Alpha virt. eigenvalues -- 1.70097 1.71522 1.71899 1.72993 1.76043 Alpha virt. eigenvalues -- 1.78081 1.80961 1.82454 1.83304 1.85651 Alpha virt. eigenvalues -- 1.85958 1.88397 1.89340 1.91920 1.92823 Alpha virt. eigenvalues -- 1.94623 1.95367 1.97363 2.02897 2.04337 Alpha virt. eigenvalues -- 2.05744 2.07901 2.08883 2.10094 2.15447 Alpha virt. eigenvalues -- 2.16751 2.20303 2.22083 2.23112 2.23951 Alpha virt. eigenvalues -- 2.29203 2.32611 2.35647 2.40933 2.44440 Alpha virt. eigenvalues -- 2.48316 2.49852 2.51462 2.53245 2.55408 Alpha virt. eigenvalues -- 2.56958 2.60263 2.63786 2.67039 2.69192 Alpha virt. eigenvalues -- 2.72074 2.74348 2.83213 2.86080 2.90339 Alpha virt. eigenvalues -- 2.91461 2.95177 2.99849 3.13175 3.29854 Alpha virt. eigenvalues -- 3.58613 3.74023 3.81921 3.87374 4.02104 Alpha virt. eigenvalues -- 4.05075 4.09145 4.09391 4.21123 4.29296 Alpha virt. eigenvalues -- 4.32779 4.44416 4.65897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883965 0.517468 -0.025868 -0.029087 -0.016149 0.501891 2 C 0.517468 4.907436 0.477965 -0.023621 -0.038850 -0.021313 3 C -0.025868 0.477965 5.131174 0.473951 -0.013496 -0.048900 4 C -0.029087 -0.023621 0.473951 4.841560 0.453106 -0.040700 5 C -0.016149 -0.038850 -0.013496 0.453106 4.927491 0.449288 6 C 0.501891 -0.021313 -0.048900 -0.040700 0.449288 5.025928 7 H -0.034812 0.003886 0.000156 0.004962 -0.031922 0.350281 8 N 0.003150 -0.000236 0.004271 -0.037699 0.156803 -0.050396 9 O -0.000008 0.000004 0.000096 -0.008941 -0.033331 0.002347 10 O 0.000452 -0.000000 -0.000046 0.002554 -0.063836 0.003495 11 C -0.000109 0.005689 -0.042748 0.376803 -0.043574 0.007396 12 C 0.000032 0.000611 -0.019393 -0.017912 0.006155 -0.000250 13 C -0.000013 -0.001419 -0.019129 -0.022595 -0.000557 0.000020 14 O 0.000000 -0.000028 -0.002570 0.000480 -0.000001 -0.000000 15 H -0.000261 0.003780 -0.001449 -0.006260 -0.001627 0.000059 16 H -0.000000 0.000006 -0.000000 0.003646 -0.000147 0.000002 17 H 0.000004 -0.000069 0.004161 -0.030966 -0.007612 -0.000060 18 H 0.003380 -0.032588 0.365182 -0.042942 0.003043 0.000280 19 H -0.036373 0.359861 -0.034135 0.002942 0.000715 0.003677 20 H 0.364780 -0.038172 0.004297 0.000419 0.003177 -0.036942 7 8 9 10 11 12 1 C -0.034812 0.003150 -0.000008 0.000452 -0.000109 0.000032 2 C 0.003886 -0.000236 0.000004 -0.000000 0.005689 0.000611 3 C 0.000156 0.004271 0.000096 -0.000046 -0.042748 -0.019393 4 C 0.004962 -0.037699 -0.008941 0.002554 0.376803 -0.017912 5 C -0.031922 0.156803 -0.033331 -0.063836 -0.043574 0.006155 6 C 0.350281 -0.050396 0.002347 0.003495 0.007396 -0.000250 7 H 0.523316 -0.008600 0.000071 0.011283 -0.000084 0.000001 8 N -0.008600 6.276014 0.207329 0.253433 -0.013049 0.000401 9 O 0.000071 0.207329 8.250613 -0.058423 -0.008294 -0.000478 10 O 0.011283 0.253433 -0.058423 8.148328 0.000173 -0.000003 11 C -0.000084 -0.013049 -0.008294 0.000173 5.042159 0.453670 12 C 0.000001 0.000401 -0.000478 -0.000003 0.453670 5.245162 13 C 0.000000 -0.000008 -0.000041 -0.000000 -0.003257 0.310145 14 O -0.000000 0.000000 -0.000000 -0.000000 0.004999 -0.059523 15 H -0.000001 0.000000 0.000003 0.000000 0.015200 -0.098583 16 H -0.000000 -0.000002 0.000044 0.000000 -0.036728 0.369483 17 H 0.000001 0.000222 0.014580 -0.000162 0.339504 -0.028840 18 H 0.000010 -0.000036 0.000000 0.000000 -0.007557 0.005045 19 H -0.000120 0.000003 -0.000000 -0.000000 -0.000118 -0.000003 20 H -0.004188 -0.000048 0.000000 0.000001 0.000002 0.000000 13 14 15 16 17 18 1 C -0.000013 0.000000 -0.000261 -0.000000 0.000004 0.003380 2 C -0.001419 -0.000028 0.003780 0.000006 -0.000069 -0.032588 3 C -0.019129 -0.002570 -0.001449 -0.000000 0.004161 0.365182 4 C -0.022595 0.000480 -0.006260 0.003646 -0.030966 -0.042942 5 C -0.000557 -0.000001 -0.001627 -0.000147 -0.007612 0.003043 6 C 0.000020 -0.000000 0.000059 0.000002 -0.000060 0.000280 7 H 0.000000 -0.000000 -0.000001 -0.000000 0.000001 0.000010 8 N -0.000008 0.000000 0.000000 -0.000002 0.000222 -0.000036 9 O -0.000041 -0.000000 0.000003 0.000044 0.014580 0.000000 10 O -0.000000 -0.000000 0.000000 0.000000 -0.000162 0.000000 11 C -0.003257 0.004999 0.015200 -0.036728 0.339504 -0.007557 12 C 0.310145 -0.059523 -0.098583 0.369483 -0.028840 0.005045 13 C 4.792407 0.462550 0.352591 -0.031203 0.003766 0.001514 14 O 0.462550 8.065062 -0.044214 -0.000826 -0.000056 0.004577 15 H 0.352591 -0.044214 0.636407 0.003000 -0.000227 -0.039261 16 H -0.031203 -0.000826 0.003000 0.526542 -0.005977 -0.000248 17 H 0.003766 -0.000056 -0.000227 -0.005977 0.516389 0.000042 18 H 0.001514 0.004577 -0.039261 -0.000248 0.000042 0.521849 19 H 0.000023 -0.000001 0.000096 -0.000000 0.000001 -0.003270 20 H 0.000000 0.000000 0.000005 0.000000 -0.000000 -0.000131 19 20 1 C -0.036373 0.364780 2 C 0.359861 -0.038172 3 C -0.034135 0.004297 4 C 0.002942 0.000419 5 C 0.000715 0.003177 6 C 0.003677 -0.036942 7 H -0.000120 -0.004188 8 N 0.000003 -0.000048 9 O -0.000000 0.000000 10 O -0.000000 0.000001 11 C -0.000118 0.000002 12 C -0.000003 0.000000 13 C 0.000023 0.000000 14 O -0.000001 0.000000 15 H 0.000096 0.000005 16 H -0.000000 0.000000 17 H 0.000001 -0.000000 18 H -0.003270 -0.000131 19 H 0.544254 -0.003955 20 H -0.003955 0.546211 Mulliken charges: 1 1 C -0.132440 2 C -0.120409 3 C -0.253519 4 C 0.100301 5 C 0.251324 6 C -0.146106 7 H 0.185761 8 N 0.208450 9 O -0.365572 10 O -0.297249 11 C -0.090078 12 C -0.165721 13 C 0.155204 14 O -0.430448 15 H 0.180741 16 H 0.172408 17 H 0.195300 18 H 0.221108 19 H 0.166403 20 H 0.164543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032102 2 C 0.045994 3 C -0.032411 4 C 0.100301 5 C 0.251324 6 C 0.039656 8 N 0.208450 9 O -0.365572 10 O -0.297249 11 C 0.105222 12 C 0.006687 13 C 0.335944 14 O -0.430448 Electronic spatial extent (au): = 2539.2580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3756 Y= 4.5722 Z= 0.6218 Tot= 4.8150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2457 YY= -67.5162 ZZ= -74.0709 XY= -7.3401 XZ= 2.1874 YZ= -2.7937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6348 YY= 11.0948 ZZ= 4.5400 XY= -7.3401 XZ= 2.1874 YZ= -2.7937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.0148 YYY= 24.8397 ZZZ= -3.9014 XYY= 13.7003 XXY= 21.5534 XXZ= 2.7919 XZZ= -2.8719 YZZ= -9.5486 YYZ= 3.7197 XYZ= 3.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2440.8225 YYYY= -1029.6084 ZZZZ= -112.0668 XXXY= -17.4745 XXXZ= 40.7777 YYYX= -38.8061 YYYZ= -16.5065 ZZZX= -6.3348 ZZZY= 1.9076 XXYY= -494.4037 XXZZ= -336.8585 YYZZ= -215.4264 XXYZ= -6.1259 YYXZ= 5.6350 ZZXY= 12.5982 N-N= 7.183683253748D+02 E-N=-2.898248999694D+03 KE= 6.205756613271D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023514187 0.000765210 0.009745241 2 6 0.021003376 0.000526880 -0.010116494 3 6 -0.018101932 -0.014157009 -0.033858656 4 6 0.032706107 -0.003682481 0.008260378 5 6 0.001211353 0.000954973 -0.001485816 6 6 -0.001225276 -0.001634148 0.010360686 7 1 0.001856317 -0.000154185 0.003995380 8 7 0.078558814 0.016091354 0.004848925 9 8 -0.112849272 -0.035179860 -0.059170871 10 8 -0.009132629 0.019890566 0.062369551 11 6 -0.028408582 -0.020202445 -0.043784511 12 6 -0.030572662 0.030391952 0.040641903 13 6 0.049072358 0.016495257 0.089315348 14 8 -0.000742050 -0.011831435 -0.072509154 15 1 0.010206800 0.016948429 0.002310153 16 1 -0.007354758 0.001820320 0.005622246 17 1 -0.009317533 0.001674860 -0.001471704 18 1 -0.007398338 -0.018569013 -0.014348205 19 1 0.002927871 -0.000196593 -0.001303624 20 1 0.004045852 0.000047368 0.000579225 ------------------------------------------------------------------- Cartesian Forces: Max 0.112849272 RMS 0.030648108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132113004 RMS 0.031071303 Search for a local minimum. Step number 1 out of a maximum of 100 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 0.00237 0.00237 Eigenvalues --- 0.01273 0.01314 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22492 0.24485 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.30367 0.34570 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38497 0.38661 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 0.74643 0.80350 RFO step: Lambda=-1.92156123D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.22947660 RMS(Int)= 0.01298166 Iteration 2 RMS(Cart)= 0.02506586 RMS(Int)= 0.00020003 Iteration 3 RMS(Cart)= 0.00034638 RMS(Int)= 0.00014487 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02875 0.00000 -0.02521 -0.02526 2.66666 R2 2.69191 -0.03744 0.00000 -0.03255 -0.03260 2.65932 R3 2.05980 -0.00379 0.00000 -0.00367 -0.00367 2.05613 R4 2.69191 -0.02503 0.00000 -0.02158 -0.02157 2.67035 R5 2.05980 -0.00319 0.00000 -0.00309 -0.00309 2.05672 R6 2.69191 -0.00972 0.00000 -0.00788 -0.00783 2.68409 R7 2.05980 -0.01435 0.00000 -0.01389 -0.01389 2.04591 R8 2.69191 -0.00249 0.00000 -0.00157 -0.00152 2.69039 R9 2.91018 -0.00476 0.00000 -0.00522 -0.00522 2.90496 R10 2.69191 -0.02674 0.00000 -0.02280 -0.02281 2.66910 R11 2.87238 -0.04163 0.00000 -0.04391 -0.04391 2.82848 R12 2.05980 -0.00400 0.00000 -0.00387 -0.00387 2.05593 R13 2.79679 -0.13211 0.00000 -0.12846 -0.12846 2.66834 R14 2.37728 -0.06568 0.00000 -0.03450 -0.03450 2.34278 R15 2.47365 0.08331 0.00000 0.05189 0.05189 2.52554 R16 2.05980 -0.00767 0.00000 -0.00742 -0.00742 2.05238 R17 2.91018 -0.03030 0.00000 -0.03320 -0.03320 2.87698 R18 2.05980 -0.00356 0.00000 -0.00344 -0.00344 2.05636 R19 2.40940 -0.07336 0.00000 -0.04088 -0.04088 2.36852 R20 2.05980 -0.00458 0.00000 -0.00444 -0.00444 2.05536 A1 2.09440 -0.00244 0.00000 -0.00482 -0.00492 2.08947 A2 2.09440 0.00279 0.00000 0.00474 0.00478 2.09917 A3 2.09440 -0.00034 0.00000 0.00009 0.00012 2.09452 A4 2.09440 0.00578 0.00000 0.00612 0.00609 2.10048 A5 2.09440 -0.00254 0.00000 -0.00255 -0.00254 2.09185 A6 2.09440 -0.00323 0.00000 -0.00357 -0.00357 2.09083 A7 2.09440 0.01091 0.00000 0.01419 0.01422 2.10861 A8 2.09440 -0.01308 0.00000 -0.01841 -0.01850 2.07589 A9 2.09440 0.00216 0.00000 0.00422 0.00413 2.09852 A10 2.09440 -0.03198 0.00000 -0.03653 -0.03653 2.05786 A11 2.09440 0.04013 0.00000 0.04681 0.04661 2.14101 A12 2.09440 -0.00815 0.00000 -0.01028 -0.01045 2.08394 A13 2.09440 0.01846 0.00000 0.02266 0.02270 2.11709 A14 2.09440 0.01810 0.00000 0.02100 0.02098 2.11537 A15 2.09440 -0.03657 0.00000 -0.04366 -0.04368 2.05071 A16 2.09440 -0.00073 0.00000 -0.00160 -0.00166 2.09274 A17 2.09440 0.00228 0.00000 0.00364 0.00367 2.09806 A18 2.09440 -0.00155 0.00000 -0.00204 -0.00201 2.09239 A19 2.09440 0.00123 0.00000 0.00145 0.00141 2.09580 A20 2.09440 -0.00920 0.00000 -0.01088 -0.01092 2.08347 A21 2.09440 0.00797 0.00000 0.00943 0.00939 2.10378 A22 2.09440 0.11246 0.00000 0.14270 0.14269 2.23709 A23 2.09440 -0.06214 0.00000 -0.08013 -0.08013 2.01426 A24 2.09440 -0.05032 0.00000 -0.06257 -0.06257 2.03182 A25 2.09440 0.09731 0.00000 0.12347 0.12332 2.21771 A26 2.09440 -0.04010 0.00000 -0.04903 -0.04919 2.04521 A27 2.09440 -0.05722 0.00000 -0.07445 -0.07460 2.01979 A28 2.09440 0.00409 0.00000 0.00519 0.00493 2.09933 A29 2.09440 0.00070 0.00000 0.00148 0.00123 2.09562 A30 2.09440 -0.00479 0.00000 -0.00667 -0.00692 2.08748 D1 0.00000 0.00223 0.00000 0.00563 0.00562 0.00562 D2 3.14159 0.00491 0.00000 0.01233 0.01244 -3.12915 D3 3.14159 -0.00075 0.00000 -0.00188 -0.00195 3.13965 D4 -0.00000 0.00193 0.00000 0.00483 0.00487 0.00487 D5 -0.00000 -0.00244 0.00000 -0.00613 -0.00622 -0.00622 D6 3.14159 -0.00242 0.00000 -0.00613 -0.00617 3.13542 D7 3.14159 0.00054 0.00000 0.00138 0.00133 -3.14026 D8 0.00000 0.00056 0.00000 0.00137 0.00138 0.00138 D9 -0.00000 0.00204 0.00000 0.00520 0.00541 0.00541 D10 3.14159 0.00981 0.00000 0.02451 0.02465 -3.11695 D11 -3.14159 -0.00064 0.00000 -0.00151 -0.00141 3.14019 D12 0.00000 0.00713 0.00000 0.01780 0.01784 0.01784 D13 -0.00000 -0.00609 0.00000 -0.01552 -0.01533 -0.01533 D14 3.14159 0.00544 0.00000 0.01390 0.01422 -3.12737 D15 3.14159 -0.01386 0.00000 -0.03483 -0.03482 3.10677 D16 0.00000 -0.00233 0.00000 -0.00542 -0.00527 -0.00527 D17 0.00000 0.00588 0.00000 0.01502 0.01478 0.01478 D18 3.14159 0.00420 0.00000 0.01070 0.01029 -3.13130 D19 3.14159 -0.00565 0.00000 -0.01440 -0.01377 3.12782 D20 -0.00000 -0.00733 0.00000 -0.01872 -0.01827 -0.01827 D21 -0.52360 -0.03444 0.00000 -0.09159 -0.09186 -0.61546 D22 2.61799 -0.03252 0.00000 -0.08682 -0.08711 2.53089 D23 2.61799 -0.02290 0.00000 -0.06217 -0.06188 2.55611 D24 -0.52360 -0.02098 0.00000 -0.05740 -0.05713 -0.58073 D25 0.00000 -0.00162 0.00000 -0.00420 -0.00418 -0.00418 D26 3.14159 -0.00164 0.00000 -0.00419 -0.00422 3.13737 D27 -3.14159 0.00006 0.00000 0.00012 0.00015 -3.14144 D28 0.00000 0.00005 0.00000 0.00012 0.00011 0.00011 D29 -0.34907 -0.00372 0.00000 -0.01011 -0.01010 -0.35917 D30 2.79253 0.00267 0.00000 0.00708 0.00709 2.79962 D31 2.79253 -0.00540 0.00000 -0.01443 -0.01443 2.77809 D32 -0.34907 0.00099 0.00000 0.00277 0.00276 -0.34630 D33 -0.00000 -0.03154 0.00000 -0.07429 -0.07439 -0.07439 D34 3.14159 -0.01770 0.00000 -0.03980 -0.03968 3.10191 D35 3.14159 -0.03346 0.00000 -0.07906 -0.07918 3.06241 D36 -0.00000 -0.01962 0.00000 -0.04457 -0.04448 -0.04448 D37 2.79253 0.00537 0.00000 0.01308 0.01297 2.80549 D38 -0.34907 -0.01021 0.00000 -0.02879 -0.02890 -0.37797 D39 -0.34907 -0.00847 0.00000 -0.02141 -0.02130 -0.37037 D40 2.79253 -0.02404 0.00000 -0.06329 -0.06317 2.72936 Item Value Threshold Converged? Maximum Force 0.132113 0.000450 NO RMS Force 0.031071 0.000300 NO Maximum Displacement 1.000323 0.001800 NO RMS Displacement 0.241831 0.001200 NO Predicted change in Energy=-8.743647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011956 -0.093125 -0.154764 2 6 0 -0.095710 -0.122815 1.253569 3 6 0 1.078210 -0.089913 2.039475 4 6 0 2.359607 -0.020013 1.430744 5 6 0 2.421677 -0.003663 0.008498 6 6 0 1.248713 -0.037281 -0.777618 7 1 0 1.322818 -0.019875 -1.862905 8 7 0 3.733503 0.055594 -0.709768 9 8 0 4.885606 0.524799 -0.041698 10 8 0 3.792489 -0.293064 -1.898013 11 6 0 3.664372 -0.000459 2.243341 12 6 0 3.890357 0.572632 3.429349 13 6 0 2.923302 1.431198 4.232759 14 8 0 3.105960 1.609391 5.459876 15 1 0 2.091348 1.925290 3.736057 16 1 0 4.879626 0.442912 3.863687 17 1 0 4.504829 -0.515905 1.787815 18 1 0 0.988525 -0.137046 3.117374 19 1 0 -1.069077 -0.177737 1.737389 20 1 0 -0.916572 -0.120341 -0.758748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411134 0.000000 3 C 2.450134 1.413088 0.000000 4 C 2.853680 2.463846 1.420358 0.000000 5 C 2.440743 2.810984 2.436638 1.423693 0.000000 6 C 1.407249 2.437315 2.822738 2.472093 1.412428 7 H 2.169039 3.425672 3.910665 3.452977 2.170231 8 N 3.789275 4.306900 3.824929 2.544621 1.496765 9 O 4.937684 5.187545 4.382398 2.974151 2.520464 10 O 4.189593 5.007948 4.786688 3.634326 2.365938 11 C 4.390316 3.890094 2.595726 1.537240 2.557112 12 C 5.340144 4.594169 3.206070 2.586281 3.767142 13 C 5.494511 4.517185 3.244786 3.205473 4.489413 14 O 6.644106 5.562755 4.324182 4.409751 5.726055 15 H 4.861725 3.891106 2.822390 3.028306 4.210068 16 H 6.353177 5.646833 4.249990 3.533272 4.593847 17 H 4.934947 4.648106 3.462155 2.230557 2.787093 18 H 3.421956 2.156279 1.082651 2.176760 3.425905 19 H 2.169080 1.088367 2.170210 3.445981 3.899324 20 H 1.088057 2.173302 3.436587 3.941737 3.427271 6 7 8 9 10 6 C 0.000000 7 H 1.087953 0.000000 8 N 2.487451 2.673354 0.000000 9 O 3.752933 4.038183 1.412024 0.000000 10 O 2.791327 2.484983 1.239745 2.304280 0.000000 11 C 3.868198 4.726997 2.954450 2.643617 4.153654 12 C 5.004882 5.911960 4.174233 3.611229 5.398128 13 C 5.483115 6.467169 5.193966 4.789903 6.427668 14 O 6.713212 7.710851 6.393168 5.883094 7.630805 15 H 4.993494 5.976845 5.094879 4.903130 6.289492 16 H 5.912345 6.757138 4.730762 3.906248 5.909375 17 H 4.172867 4.868161 2.675720 2.138966 3.760640 18 H 3.904947 4.992861 4.713706 5.060140 5.748101 19 H 3.423031 4.325298 5.395164 6.254355 6.071596 20 H 2.166959 2.498824 4.653659 5.881805 4.847991 11 12 13 14 15 11 C 0.000000 12 C 1.336457 0.000000 13 C 2.560588 1.522432 0.000000 14 O 3.639991 2.411055 1.253369 0.000000 15 H 2.900192 2.271604 1.087652 2.025039 0.000000 16 H 2.073389 1.088177 2.222639 2.656008 3.160415 17 H 1.086073 2.063279 3.502882 4.467409 3.947147 18 H 2.818288 3.003598 2.728889 3.608447 2.419136 19 H 4.763712 5.293559 4.975403 5.872110 4.290185 20 H 5.478317 6.413028 6.485911 7.605526 5.782341 16 17 18 19 20 16 H 0.000000 17 H 2.317120 0.000000 18 H 4.004248 3.778313 0.000000 19 H 6.347710 5.584383 2.477850 0.000000 20 H 7.435057 6.002753 4.319027 2.501450 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771325 2.389489 -0.188317 2 6 0 -0.425847 2.666724 0.134371 3 6 0 0.480306 1.611728 0.384745 4 6 0 0.058674 0.257423 0.310567 5 6 0 -1.305824 0.000630 -0.004242 6 6 0 -2.212228 1.054702 -0.253871 7 1 0 -3.249181 0.831983 -0.496293 8 7 0 -1.832193 -1.397985 -0.088609 9 8 0 -0.944352 -2.477396 -0.289667 10 8 0 -3.052921 -1.594765 0.001212 11 6 0 1.003093 -0.922320 0.592327 12 6 0 2.305847 -1.022836 0.311532 13 6 0 3.161923 -0.016152 -0.444457 14 8 0 4.410411 -0.041194 -0.336831 15 1 0 2.694510 0.704329 -1.111855 16 1 0 2.813562 -1.932254 0.626675 17 1 0 0.545765 -1.779853 1.077140 18 1 0 1.501581 1.850869 0.652964 19 1 0 -0.085265 3.698526 0.197084 20 1 0 -2.468444 3.202814 -0.379094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1424954 0.5658459 0.3895014 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 712.9353342007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 4.39D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996555 0.016602 0.004802 -0.081116 Ang= 9.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.424681538 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012280383 0.000188017 0.007508690 2 6 0.013766507 0.000798924 -0.004102426 3 6 -0.001493892 0.000055060 -0.018899199 4 6 0.025159498 0.004208460 0.012656491 5 6 0.003318701 0.001282172 -0.001158291 6 6 -0.000132617 -0.001623865 0.005396962 7 1 0.001974195 -0.000108298 0.003110179 8 7 0.078533528 0.026640408 0.020710704 9 8 -0.099990122 -0.036855227 -0.052207652 10 8 -0.007813437 0.009714462 0.035105322 11 6 -0.026222574 -0.007980004 -0.020229202 12 6 -0.019888487 0.019836602 0.016848007 13 6 0.038216056 -0.011354378 0.046755368 14 8 -0.008753612 -0.005371618 -0.049090709 15 1 -0.007554591 0.001340485 -0.008257251 16 1 -0.003331378 0.000718538 0.004787663 17 1 -0.004849458 -0.000898678 -0.000235096 18 1 0.002500528 -0.001171142 0.001002643 19 1 0.001966053 0.000246169 -0.000194686 20 1 0.002314717 0.000333914 0.000492484 ------------------------------------------------------------------- Cartesian Forces: Max 0.099990122 RMS 0.023504732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118531865 RMS 0.016330320 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.13D-02 DEPred=-8.74D-02 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1129D+00 Trust test= 5.87D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00237 0.00244 0.00284 Eigenvalues --- 0.01286 0.01321 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01772 0.01778 Eigenvalues --- 0.01835 0.03684 0.15889 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16040 0.21052 Eigenvalues --- 0.22000 0.22001 0.22230 0.22524 0.24368 Eigenvalues --- 0.24811 0.25000 0.25000 0.26086 0.28438 Eigenvalues --- 0.29205 0.30840 0.34627 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38243 Eigenvalues --- 0.38499 0.41249 0.41775 0.41790 0.41790 Eigenvalues --- 0.56590 0.72264 0.78952 0.87522 RFO step: Lambda=-1.82515508D-01 EMin= 2.29996916D-03 Quartic linear search produced a step of 1.65649. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.26887210 RMS(Int)= 0.05062370 Iteration 2 RMS(Cart)= 0.05617184 RMS(Int)= 0.02130959 Iteration 3 RMS(Cart)= 0.02021787 RMS(Int)= 0.00103317 Iteration 4 RMS(Cart)= 0.00016811 RMS(Int)= 0.00101824 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00101824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66666 -0.01431 -0.04184 -0.02805 -0.07009 2.59657 R2 2.65932 -0.01744 -0.05400 -0.03156 -0.08599 2.57332 R3 2.05613 -0.00221 -0.00608 -0.00578 -0.01186 2.04427 R4 2.67035 -0.01715 -0.03572 -0.04082 -0.07634 2.59401 R5 2.05672 -0.00186 -0.00511 -0.00487 -0.00998 2.04673 R6 2.68409 -0.01690 -0.01296 -0.05132 -0.06389 2.62020 R7 2.04591 0.00084 -0.02301 0.01436 -0.00864 2.03727 R8 2.69039 -0.00507 -0.00253 -0.01511 -0.01743 2.67296 R9 2.90496 -0.03251 -0.00864 -0.14204 -0.15068 2.75428 R10 2.66910 -0.01636 -0.03779 -0.03556 -0.07354 2.59556 R11 2.82848 -0.02740 -0.07273 -0.08706 -0.15980 2.66868 R12 2.05593 -0.00297 -0.00641 -0.00864 -0.01504 2.04089 R13 2.66834 -0.11853 -0.21279 -0.36810 -0.58089 2.08745 R14 2.34278 -0.03675 -0.05714 -0.03470 -0.09185 2.25093 R15 2.52554 0.01179 0.08595 -0.03016 0.05579 2.58133 R16 2.05238 -0.00323 -0.01229 -0.00683 -0.01912 2.03326 R17 2.87698 -0.02818 -0.05499 -0.10416 -0.15916 2.71782 R18 2.05636 -0.00120 -0.00571 -0.00201 -0.00771 2.04864 R19 2.36852 -0.05010 -0.06771 -0.06291 -0.13062 2.23790 R20 2.05536 0.01016 -0.00735 0.04359 0.03624 2.09160 A1 2.08947 -0.00041 -0.00816 -0.00252 -0.01127 2.07820 A2 2.09917 0.00111 0.00791 0.00622 0.01433 2.11350 A3 2.09452 -0.00071 0.00020 -0.00374 -0.00334 2.09118 A4 2.10048 0.00109 0.01008 -0.00040 0.00972 2.11020 A5 2.09185 0.00017 -0.00421 0.00443 0.00009 2.09194 A6 2.09083 -0.00126 -0.00591 -0.00409 -0.01012 2.08071 A7 2.10861 0.00414 0.02355 0.01388 0.03760 2.14621 A8 2.07589 0.00050 -0.03065 0.01141 -0.02005 2.05584 A9 2.09852 -0.00465 0.00684 -0.02568 -0.01971 2.07881 A10 2.05786 -0.00773 -0.06051 -0.01505 -0.07576 1.98211 A11 2.14101 -0.01458 0.07721 -0.09844 -0.02277 2.11824 A12 2.08394 0.02228 -0.01732 0.11248 0.09298 2.17693 A13 2.11709 0.00417 0.03760 0.00957 0.04732 2.16442 A14 2.11537 0.01389 0.03475 0.05409 0.08869 2.20406 A15 2.05071 -0.01806 -0.07236 -0.06369 -0.13615 1.91456 A16 2.09274 -0.00126 -0.00275 -0.00566 -0.00890 2.08384 A17 2.09806 0.00287 0.00608 0.01581 0.02212 2.12019 A18 2.09239 -0.00161 -0.00333 -0.01014 -0.01324 2.07915 A19 2.09580 -0.00480 0.00233 -0.02425 -0.02302 2.07278 A20 2.08347 -0.00472 -0.01809 -0.01686 -0.03606 2.04741 A21 2.10378 0.00948 0.01555 0.04032 0.05475 2.15853 A22 2.23709 -0.00799 0.23637 -0.10972 0.12664 2.36373 A23 2.01426 0.00074 -0.13274 0.03717 -0.09558 1.91869 A24 2.03182 0.00725 -0.10365 0.07259 -0.03106 2.00076 A25 2.21771 -0.00153 0.20427 -0.06717 0.13612 2.35383 A26 2.04521 0.00597 -0.08148 0.06187 -0.02070 2.02450 A27 2.01979 -0.00444 -0.12358 0.00452 -0.11997 1.89982 A28 2.09933 0.00655 0.00817 0.03114 0.03740 2.13673 A29 2.09562 -0.00788 0.00204 -0.04544 -0.04532 2.05030 A30 2.08748 0.00137 -0.01146 0.01308 -0.00032 2.08716 D1 0.00562 -0.00014 0.00931 0.00318 0.01320 0.01882 D2 -3.12915 0.00021 0.02060 0.01292 0.03403 -3.09512 D3 3.13965 -0.00010 -0.00323 -0.00279 -0.00591 3.13374 D4 0.00487 0.00026 0.00806 0.00695 0.01492 0.01979 D5 -0.00622 -0.00033 -0.01030 -0.00897 -0.01929 -0.02550 D6 3.13542 0.00017 -0.01022 -0.00348 -0.01440 3.12102 D7 -3.14026 -0.00039 0.00221 -0.00306 -0.00050 -3.14076 D8 0.00138 0.00011 0.00228 0.00243 0.00439 0.00576 D9 0.00541 0.00037 0.00895 0.00885 0.01817 0.02358 D10 -3.11695 0.00106 0.04083 0.03255 0.07279 -3.04415 D11 3.14019 0.00003 -0.00233 -0.00085 -0.00249 3.13770 D12 0.01784 0.00071 0.02954 0.02285 0.05213 0.06997 D13 -0.01533 0.00002 -0.02539 -0.01428 -0.03804 -0.05337 D14 -3.12737 0.00084 0.02356 0.02378 0.04380 -3.08357 D15 3.10677 -0.00061 -0.05768 -0.03786 -0.09334 3.01343 D16 -0.00527 0.00021 -0.00872 0.00020 -0.01150 -0.01676 D17 0.01478 -0.00052 0.02448 0.00839 0.03186 0.04664 D18 -3.13130 -0.00084 0.01704 0.00090 0.01612 -3.11519 D19 3.12782 -0.00193 -0.02282 -0.03199 -0.05534 3.07248 D20 -0.01827 -0.00226 -0.03026 -0.03948 -0.07108 -0.08935 D21 -0.61546 -0.00187 -0.15217 -0.11618 -0.27031 -0.88577 D22 2.53089 -0.00308 -0.14429 -0.12482 -0.27108 2.25981 D23 2.55611 -0.00054 -0.10251 -0.07544 -0.17598 2.38013 D24 -0.58073 -0.00175 -0.09464 -0.08408 -0.17676 -0.75748 D25 -0.00418 0.00065 -0.00692 0.00308 -0.00457 -0.00875 D26 3.13737 0.00015 -0.00699 -0.00239 -0.00934 3.12803 D27 -3.14144 0.00088 0.00026 0.01002 0.00842 -3.13302 D28 0.00011 0.00038 0.00018 0.00455 0.00365 0.00376 D29 -0.35917 -0.00211 -0.01674 -0.03491 -0.05197 -0.41114 D30 2.79962 0.00087 0.01174 0.01716 0.02849 2.82811 D31 2.77809 -0.00237 -0.02391 -0.04196 -0.06545 2.71265 D32 -0.34630 0.00061 0.00457 0.01012 0.01501 -0.33130 D33 -0.07439 -0.00179 -0.12322 -0.06956 -0.19364 -0.26803 D34 3.10191 -0.00183 -0.06573 -0.04124 -0.10610 2.99581 D35 3.06241 -0.00058 -0.13116 -0.06093 -0.19296 2.86945 D36 -0.04448 -0.00062 -0.07367 -0.03261 -0.10543 -0.14990 D37 2.80549 0.00055 0.02148 0.01658 0.03699 2.84248 D38 -0.37797 0.00156 -0.04787 -0.01691 -0.06561 -0.44358 D39 -0.37037 0.00077 -0.03529 -0.01037 -0.04482 -0.41519 D40 2.72936 0.00178 -0.10464 -0.04385 -0.14742 2.58194 Item Value Threshold Converged? Maximum Force 0.118532 0.000450 NO RMS Force 0.016330 0.000300 NO Maximum Displacement 1.189733 0.001800 NO RMS Displacement 0.301455 0.001200 NO Predicted change in Energy=-9.880634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079454 -0.173400 -0.254271 2 6 0 -0.066333 -0.294089 1.106675 3 6 0 1.023301 -0.241677 1.939883 4 6 0 2.315757 -0.040050 1.480071 5 6 0 2.409048 0.037037 0.070787 6 6 0 1.328520 -0.021970 -0.775090 7 1 0 1.489645 0.057539 -1.840032 8 7 0 3.592862 0.206331 -0.680376 9 8 0 4.468625 0.672286 -0.194435 10 8 0 3.550358 -0.072657 -1.837604 11 6 0 3.455922 -0.061696 2.387744 12 6 0 3.769863 0.545281 3.570504 13 6 0 3.248031 1.665836 4.305684 14 8 0 3.486358 1.839318 5.452654 15 1 0 2.720928 2.452090 3.732064 16 1 0 4.670411 0.193360 4.060839 17 1 0 4.216543 -0.719804 2.005609 18 1 0 0.863734 -0.433335 2.988718 19 1 0 -1.049091 -0.458348 1.531266 20 1 0 -0.776312 -0.221471 -0.914270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374043 0.000000 3 C 2.389523 1.372692 0.000000 4 C 2.833156 2.424523 1.386551 0.000000 5 C 2.361557 2.703741 2.343394 1.414470 0.000000 6 C 1.361745 2.358115 2.740896 2.461852 1.373510 7 H 2.134622 3.350790 3.820309 3.422727 2.120601 8 N 3.559466 4.102887 3.697176 2.521751 1.412205 9 O 4.470301 4.815871 4.154624 2.818907 2.171576 10 O 3.816315 4.668861 4.547965 3.540094 2.226337 11 C 4.288736 3.755186 2.480044 1.457504 2.544403 12 C 5.363257 4.635881 3.289655 2.612843 3.789215 13 C 5.849432 5.005993 3.766303 3.429762 4.614242 14 O 6.944568 6.005046 4.768307 4.547939 5.776964 15 H 5.455406 4.712004 3.653796 3.383252 4.397124 16 H 6.311226 5.603699 4.241359 3.501320 4.588978 17 H 4.745642 4.396856 3.229508 2.085964 2.753794 18 H 3.346586 2.103924 1.078077 2.130507 3.335201 19 H 2.131420 1.083085 2.123376 3.391135 3.786440 20 H 1.081779 2.143260 3.374197 3.914929 3.344201 6 7 8 9 10 6 C 0.000000 7 H 1.079992 0.000000 8 N 2.277792 2.406338 0.000000 9 O 3.267937 3.458355 1.104633 0.000000 10 O 2.463345 2.064822 1.191141 2.024391 0.000000 11 C 3.811947 4.664177 3.082848 2.869137 4.226417 12 C 5.016585 5.891620 4.268044 3.831340 5.447721 13 C 5.687484 6.591537 5.206712 4.767396 6.391693 14 O 6.848756 7.768196 6.347602 5.849481 7.537082 15 H 5.326745 6.188553 5.027259 4.651833 6.171183 16 H 5.882246 6.704923 4.862140 4.286893 6.009735 17 H 4.069390 4.777989 2.908817 2.615655 3.953844 18 H 3.814643 4.893827 4.617311 4.934583 5.535469 19 H 3.341068 4.251702 5.184678 5.890804 5.714278 20 H 2.118841 2.463624 4.396294 5.369015 4.426596 11 12 13 14 15 11 C 0.000000 12 C 1.365979 0.000000 13 C 2.589609 1.438208 0.000000 14 O 3.606723 2.301608 1.184245 0.000000 15 H 2.943897 2.182267 1.106830 1.980354 0.000000 16 H 2.083095 1.084096 2.061868 2.459331 3.001739 17 H 1.075955 2.061276 3.452483 4.354813 3.908762 18 H 2.686769 3.121178 3.438865 4.256066 3.511041 19 H 4.602829 5.328047 5.538485 6.420815 5.246638 20 H 5.370347 6.431859 6.856032 7.934415 6.400550 16 17 18 19 20 16 H 0.000000 17 H 2.294305 0.000000 18 H 4.004121 3.505695 0.000000 19 H 6.287780 5.293417 2.404931 0.000000 20 H 7.388545 5.805396 4.238862 2.472077 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133396 2.015956 -0.284538 2 6 0 -0.912266 2.535922 0.071088 3 6 0 0.138558 1.712595 0.390753 4 6 0 0.052326 0.329285 0.351494 5 6 0 -1.236941 -0.147737 0.018376 6 6 0 -2.299175 0.664386 -0.295705 7 1 0 -3.247365 0.214612 -0.550701 8 7 0 -1.630846 -1.501168 -0.067560 9 8 0 -0.858653 -2.268634 -0.254449 10 8 0 -2.798618 -1.733599 -0.034377 11 6 0 1.167460 -0.512426 0.766602 12 6 0 2.500298 -0.575860 0.474338 13 6 0 3.339617 -0.030270 -0.558288 14 8 0 4.517965 0.026632 -0.454867 15 1 0 2.863659 0.214109 -1.527212 16 1 0 3.087643 -1.256778 1.079848 17 1 0 0.826567 -1.252869 1.468893 18 1 0 1.045214 2.171514 0.750777 19 1 0 -0.778602 3.609315 0.126184 20 1 0 -2.965630 2.661986 -0.530052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794061 0.5359735 0.3955564 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 734.3374696307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.54D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998570 0.028003 0.000795 -0.045530 Ang= 6.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.401477677 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023709047 -0.001355541 -0.006781732 2 6 -0.019751982 -0.003780409 0.004775089 3 6 -0.001085832 -0.000660231 0.020661433 4 6 -0.001881216 0.011095673 -0.010895161 5 6 -0.027001007 -0.010994354 0.009960618 6 6 -0.009957579 0.000555421 -0.008245392 7 1 -0.000764726 -0.000388490 0.001423208 8 7 -0.151685094 -0.067282920 -0.059961994 9 8 0.225313101 0.112268627 0.135749896 10 8 -0.000650156 -0.030569823 -0.087834284 11 6 0.015701774 0.009163102 0.009842586 12 6 0.007186784 -0.029477547 -0.026825566 13 6 -0.025486452 0.015003890 -0.049678133 14 8 0.012750720 0.007995544 0.062704059 15 1 -0.008287209 -0.001015496 -0.004685309 16 1 0.003688791 -0.005496575 -0.000845223 17 1 0.009478219 -0.007819869 0.002516317 18 1 0.001889669 0.002594845 0.007209704 19 1 -0.002183649 -0.000123119 0.001735995 20 1 -0.003565110 0.000287273 -0.000826108 ------------------------------------------------------------------- Cartesian Forces: Max 0.225313101 RMS 0.047320682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.285705304 RMS 0.035479955 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.32D-02 DEPred=-9.88D-03 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.80D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00249 0.00301 0.00331 Eigenvalues --- 0.01272 0.01330 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01771 0.01781 0.01817 Eigenvalues --- 0.01875 0.03386 0.15933 0.15974 0.15991 Eigenvalues --- 0.15994 0.15998 0.16002 0.16023 0.21796 Eigenvalues --- 0.21999 0.22017 0.22427 0.23462 0.24373 Eigenvalues --- 0.24882 0.24999 0.25382 0.27126 0.28512 Eigenvalues --- 0.30559 0.34121 0.34772 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37775 0.38278 Eigenvalues --- 0.41104 0.41718 0.41759 0.41789 0.43572 Eigenvalues --- 0.63185 0.68888 0.78378 0.91859 RFO step: Lambda=-4.27008064D-02 EMin= 2.30024667D-03 Quartic linear search produced a step of -0.50327. Iteration 1 RMS(Cart)= 0.24110502 RMS(Int)= 0.02934630 Iteration 2 RMS(Cart)= 0.07950079 RMS(Int)= 0.00144155 Iteration 3 RMS(Cart)= 0.00259894 RMS(Int)= 0.00054618 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00054617 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59657 0.01909 0.03527 -0.00246 0.03270 2.62927 R2 2.57332 0.03512 0.04328 0.00993 0.05318 2.62651 R3 2.04427 0.00331 0.00597 -0.00068 0.00529 2.04955 R4 2.59401 0.01985 0.03842 -0.00952 0.02882 2.62283 R5 2.04673 0.00268 0.00502 -0.00070 0.00432 2.05106 R6 2.62020 0.01924 0.03215 -0.01508 0.01711 2.63731 R7 2.03727 0.00627 0.00435 0.01453 0.01888 2.05615 R8 2.67296 -0.00174 0.00877 -0.01153 -0.00266 2.67030 R9 2.75428 0.00759 0.07583 -0.09253 -0.01670 2.73758 R10 2.59556 0.03238 0.03701 0.00594 0.04303 2.63858 R11 2.66868 0.06931 0.08042 0.01996 0.10038 2.76906 R12 2.04089 -0.00155 0.00757 -0.00816 -0.00059 2.04030 R13 2.08745 0.28571 0.29234 0.05989 0.35223 2.43968 R14 2.25093 0.09252 0.04622 0.02804 0.07427 2.32520 R15 2.58133 -0.02484 -0.02808 -0.02883 -0.05690 2.52443 R16 2.03326 0.01059 0.00962 0.00630 0.01593 2.04919 R17 2.71782 0.02902 0.08010 -0.04178 0.03832 2.75614 R18 2.04864 0.00447 0.00388 0.00319 0.00707 2.05572 R19 2.23790 0.06447 0.06574 -0.00051 0.06523 2.30313 R20 2.09160 0.00565 -0.01824 0.03489 0.01665 2.10826 A1 2.07820 0.00024 0.00567 -0.00181 0.00386 2.08206 A2 2.11350 -0.00161 -0.00721 0.00268 -0.00449 2.10901 A3 2.09118 0.00139 0.00168 -0.00127 0.00045 2.09163 A4 2.11020 -0.00549 -0.00489 -0.00765 -0.01262 2.09758 A5 2.09194 0.00351 -0.00005 0.00923 0.00926 2.10120 A6 2.08071 0.00200 0.00509 -0.00207 0.00308 2.08379 A7 2.14621 -0.00237 -0.01892 0.00947 -0.00933 2.13689 A8 2.05584 0.00461 0.01009 0.01381 0.02389 2.07973 A9 2.07881 -0.00217 0.00992 -0.02694 -0.01698 2.06183 A10 1.98211 0.01942 0.03813 0.00637 0.04424 2.02634 A11 2.11824 -0.00593 0.01146 -0.07589 -0.06460 2.05364 A12 2.17693 -0.01335 -0.04680 0.05836 0.01168 2.18860 A13 2.16442 -0.01553 -0.02382 -0.01113 -0.03475 2.12966 A14 2.20406 -0.04260 -0.04463 -0.01974 -0.06449 2.13957 A15 1.91456 0.05812 0.06852 0.03044 0.09874 2.01331 A16 2.08384 0.00377 0.00448 0.00255 0.00714 2.09098 A17 2.12019 -0.00246 -0.01113 0.01006 -0.00115 2.11904 A18 2.07915 -0.00131 0.00666 -0.01266 -0.00606 2.07309 A19 2.07278 -0.01119 0.01159 -0.03511 -0.02347 2.04932 A20 2.04741 0.00647 0.01815 -0.00544 0.01276 2.06017 A21 2.15853 0.00634 -0.02755 0.04190 0.01441 2.17294 A22 2.36373 -0.02825 -0.06374 -0.09873 -0.16253 2.20120 A23 1.91869 0.02004 0.04810 0.04352 0.09156 2.01024 A24 2.00076 0.00821 0.01563 0.05528 0.07085 2.07161 A25 2.35383 -0.02259 -0.06850 -0.06199 -0.13048 2.22335 A26 2.02450 0.00605 0.01042 0.04552 0.05600 2.08051 A27 1.89982 0.01660 0.06038 0.00940 0.06975 1.96958 A28 2.13673 0.00085 -0.01882 0.02444 0.00621 2.14294 A29 2.05030 -0.00330 0.02281 -0.04967 -0.02627 2.02403 A30 2.08716 0.00331 0.00016 0.01478 0.01554 2.10270 D1 0.01882 -0.00020 -0.00664 0.01473 0.00770 0.02653 D2 -3.09512 -0.00114 -0.01713 0.03528 0.01778 -3.07734 D3 3.13374 0.00070 0.00297 -0.00247 0.00053 3.13427 D4 0.01979 -0.00024 -0.00751 0.01808 0.01061 0.03040 D5 -0.02550 0.00039 0.00971 -0.02347 -0.01362 -0.03912 D6 3.12102 0.00069 0.00725 -0.01271 -0.00497 3.11605 D7 -3.14076 -0.00046 0.00025 -0.00656 -0.00644 3.13598 D8 0.00576 -0.00016 -0.00221 0.00420 0.00220 0.00796 D9 0.02358 -0.00084 -0.00914 0.02068 0.01105 0.03462 D10 -3.04415 -0.00198 -0.03663 0.08000 0.04358 -3.00057 D11 3.13770 0.00012 0.00125 0.00043 0.00117 3.13887 D12 0.06997 -0.00103 -0.02624 0.05976 0.03370 0.10367 D13 -0.05337 0.00039 0.01914 -0.04295 -0.02476 -0.07813 D14 -3.08357 -0.00016 -0.02204 0.05734 0.03662 -3.04694 D15 3.01343 0.00182 0.04698 -0.10135 -0.05532 2.95811 D16 -0.01676 0.00127 0.00579 -0.00106 0.00606 -0.01071 D17 0.04664 -0.00048 -0.01603 0.03339 0.01804 0.06468 D18 -3.11519 -0.00092 -0.00811 0.00383 -0.00215 -3.11733 D19 3.07248 0.00075 0.02785 -0.08094 -0.05410 3.01838 D20 -0.08935 0.00031 0.03577 -0.11050 -0.07429 -0.16363 D21 -0.88577 0.00467 0.13604 -0.39919 -0.26163 -1.14740 D22 2.25981 0.00327 0.13643 -0.42106 -0.28314 1.97667 D23 2.38013 0.00184 0.08857 -0.28246 -0.19539 2.18474 D24 -0.75748 0.00045 0.08896 -0.30433 -0.21689 -0.97438 D25 -0.00875 0.00013 0.00230 -0.00150 0.00094 -0.00781 D26 3.12803 -0.00016 0.00470 -0.01194 -0.00746 3.12057 D27 -3.13302 0.00141 -0.00424 0.02425 0.02130 -3.11172 D28 0.00376 0.00111 -0.00184 0.01381 0.01290 0.01666 D29 -0.41114 0.00936 0.02615 -0.01779 0.00863 -0.40250 D30 2.82811 -0.00875 -0.01434 -0.03495 -0.04902 2.77909 D31 2.71265 0.00841 0.03294 -0.04414 -0.01148 2.70117 D32 -0.33130 -0.00969 -0.00755 -0.06131 -0.06913 -0.40043 D33 -0.26803 0.00458 0.09745 -0.17161 -0.07386 -0.34188 D34 2.99581 0.00224 0.05340 -0.08825 -0.03512 2.96069 D35 2.86945 0.00604 0.09711 -0.14904 -0.05166 2.81779 D36 -0.14990 0.00369 0.05306 -0.06568 -0.01292 -0.16282 D37 2.84248 -0.00172 -0.01861 0.03210 0.01384 2.85632 D38 -0.44358 0.00539 0.03302 -0.05041 -0.01713 -0.46071 D39 -0.41519 0.00019 0.02256 -0.04480 -0.02250 -0.43769 D40 2.58194 0.00730 0.07419 -0.12731 -0.05347 2.52847 Item Value Threshold Converged? Maximum Force 0.285705 0.000450 NO RMS Force 0.035480 0.000300 NO Maximum Displacement 1.382771 0.001800 NO RMS Displacement 0.295861 0.001200 NO Predicted change in Energy=-6.199343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026728 -0.088189 -0.131822 2 6 0 -0.074034 -0.363301 1.228330 3 6 0 1.065468 -0.395153 2.020104 4 6 0 2.336463 -0.118965 1.514141 5 6 0 2.416443 0.101670 0.120704 6 6 0 1.281234 0.122068 -0.691994 7 1 0 1.401036 0.314836 -1.747551 8 7 0 3.683218 0.373214 -0.563927 9 8 0 4.650513 0.853004 0.143805 10 8 0 3.740486 0.170712 -1.776239 11 6 0 3.467326 -0.298625 2.401557 12 6 0 3.722862 0.409882 3.504853 13 6 0 3.195151 1.723472 3.855831 14 8 0 3.241355 2.172189 4.988042 15 1 0 2.899510 2.375679 3.000333 16 1 0 4.506284 0.074902 4.181191 17 1 0 4.144949 -1.100103 2.128893 18 1 0 0.986674 -0.740326 3.048955 19 1 0 -1.038088 -0.589098 1.672907 20 1 0 -0.855955 -0.067288 -0.761694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391349 0.000000 3 C 2.409148 1.387943 0.000000 4 C 2.836374 2.439648 1.395603 0.000000 5 C 2.410509 2.765051 2.383209 1.413061 0.000000 6 C 1.389887 2.399996 2.769395 2.457364 1.396278 7 H 2.159104 3.389921 3.848625 3.420795 2.137023 8 N 3.710731 4.227479 3.757688 2.524749 1.465324 9 O 4.726647 4.997692 4.234494 2.859610 2.357139 10 O 4.069783 4.884994 4.678477 3.589122 2.314358 11 C 4.277851 3.731203 2.433875 1.448667 2.543006 12 C 5.209116 4.494084 3.148699 2.482885 3.640631 13 C 5.405774 4.684651 3.520514 3.100875 4.145817 14 O 6.454157 5.617468 4.487136 4.258663 5.353365 15 H 4.912629 4.414066 3.464401 2.957878 3.700911 16 H 6.220538 5.467241 4.090289 3.443670 4.566805 17 H 4.805679 4.376495 3.161012 2.147365 2.909435 18 H 3.385871 2.140543 1.088066 2.136275 3.365687 19 H 2.154481 1.085372 2.140819 3.410839 3.849711 20 H 1.084576 2.158522 3.396728 3.920922 3.393488 6 7 8 9 10 6 C 0.000000 7 H 1.079681 0.000000 8 N 2.418471 2.571523 0.000000 9 O 3.547515 3.798151 1.291024 0.000000 10 O 2.688098 2.344061 1.230442 2.231645 0.000000 11 C 3.811304 4.675573 3.048290 2.797074 4.212941 12 C 4.863940 5.743488 4.069139 3.514760 5.286535 13 C 5.187512 6.049875 4.647113 4.081044 5.867594 14 O 6.348849 7.225285 5.852856 5.214653 7.071814 15 H 4.618535 5.388405 4.162694 3.680259 5.327736 16 H 5.843895 6.697023 4.825202 4.114210 6.007212 17 H 4.201425 4.955596 3.104052 2.830335 4.126575 18 H 3.850349 4.928644 4.643731 4.939869 5.629917 19 H 3.387886 4.297202 5.312269 6.064485 5.942111 20 H 2.146693 2.492376 4.564783 5.655798 4.713090 11 12 13 14 15 11 C 0.000000 12 C 1.335868 0.000000 13 C 2.505567 1.458486 0.000000 14 O 3.584117 2.353174 1.218764 0.000000 15 H 2.798724 2.190162 1.115641 2.027129 0.000000 16 H 2.094291 1.087839 2.131364 2.578695 3.044622 17 H 1.084382 2.086020 3.443400 4.438368 3.793625 18 H 2.601510 3.002923 3.405689 4.162498 3.656610 19 H 4.573189 5.198137 5.294662 6.076879 5.104571 20 H 5.361943 6.276677 6.398423 7.406934 5.850167 16 17 18 19 20 16 H 0.000000 17 H 2.392305 0.000000 18 H 3.786054 3.309177 0.000000 19 H 6.121474 5.228090 2.452762 0.000000 20 H 7.294240 5.867814 4.285943 2.496545 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043976 2.067057 -0.408420 2 6 0 -0.857896 2.597930 0.088815 3 6 0 0.151100 1.755329 0.534164 4 6 0 0.048087 0.365020 0.469852 5 6 0 -1.187600 -0.146359 0.013441 6 6 0 -2.218033 0.688199 -0.423956 7 1 0 -3.133615 0.240571 -0.780396 8 7 0 -1.460600 -1.582904 -0.081336 9 8 0 -0.446324 -2.375526 -0.180019 10 8 0 -2.635365 -1.948080 -0.104989 11 6 0 1.108605 -0.416602 1.072352 12 6 0 2.380020 -0.464814 0.665259 13 6 0 2.905457 -0.093989 -0.643781 14 8 0 4.090159 0.108254 -0.846179 15 1 0 2.190947 -0.172207 -1.497018 16 1 0 3.120911 -0.952358 1.295160 17 1 0 0.818258 -0.994825 1.942548 18 1 0 1.014042 2.182994 1.040445 19 1 0 -0.726644 3.672662 0.164693 20 1 0 -2.842034 2.715681 -0.752939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1192434 0.6140350 0.4351491 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 730.0206836284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 4.01D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997218 0.041962 -0.004158 -0.061462 Ang= 8.55 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999831 0.010960 -0.005902 -0.013544 Ang= 2.11 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.448434766 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850420 -0.000651289 -0.001614242 2 6 -0.005100670 -0.001136419 -0.001985439 3 6 -0.003857078 -0.003382539 0.008883010 4 6 -0.006901962 -0.000344904 -0.018354872 5 6 -0.002761345 0.002769893 -0.002522422 6 6 0.001143517 0.000627304 0.002181659 7 1 0.000366678 0.000229624 -0.002188934 8 7 0.040885985 0.022465944 0.026501500 9 8 -0.043984709 -0.025395595 -0.031205883 10 8 0.002680740 0.001476062 0.009453195 11 6 0.016382735 0.001250616 -0.001562813 12 6 0.010304631 -0.007261248 0.007001927 13 6 -0.001152373 0.013788348 0.001385891 14 8 -0.001939494 0.000124903 -0.000578262 15 1 -0.006360881 -0.004404303 0.002201399 16 1 0.000694890 -0.001495370 -0.000151332 17 1 0.001523420 -0.005168006 0.002634712 18 1 0.000287466 0.005589714 0.000103430 19 1 -0.000733200 0.000536477 0.000094896 20 1 -0.000627931 0.000380787 -0.000277419 ------------------------------------------------------------------- Cartesian Forces: Max 0.043984709 RMS 0.011476678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059500199 RMS 0.007815580 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -2.38D-02 DEPred=-6.20D-02 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.17D+00 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00241 0.00307 0.00403 Eigenvalues --- 0.01316 0.01385 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01771 0.01777 0.01812 0.01823 Eigenvalues --- 0.01936 0.03506 0.15427 0.15937 0.15956 Eigenvalues --- 0.15988 0.15994 0.16003 0.16032 0.18790 Eigenvalues --- 0.21996 0.22043 0.22364 0.22581 0.24251 Eigenvalues --- 0.24727 0.25007 0.25657 0.28196 0.28660 Eigenvalues --- 0.30921 0.33332 0.34739 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34967 0.36493 0.38482 Eigenvalues --- 0.38707 0.41748 0.41787 0.41880 0.42972 Eigenvalues --- 0.54486 0.68948 0.78229 0.82569 RFO step: Lambda=-2.19512916D-02 EMin= 2.28693982D-03 Quartic linear search produced a step of -0.15708. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.17446818 RMS(Int)= 0.01865502 Iteration 2 RMS(Cart)= 0.02888077 RMS(Int)= 0.00303792 Iteration 3 RMS(Cart)= 0.00116262 RMS(Int)= 0.00284185 Iteration 4 RMS(Cart)= 0.00000913 RMS(Int)= 0.00284184 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00284184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62927 0.00370 0.00587 -0.01338 -0.00753 2.62174 R2 2.62651 0.00287 0.00515 -0.01559 -0.01046 2.61605 R3 2.04955 0.00068 0.00103 -0.00150 -0.00047 2.04909 R4 2.62283 0.00725 0.00746 -0.00578 0.00168 2.62451 R5 2.05106 0.00058 0.00089 -0.00130 -0.00042 2.05064 R6 2.63731 0.00862 0.00735 0.00606 0.01343 2.65073 R7 2.05615 -0.00170 -0.00161 -0.00957 -0.01118 2.04497 R8 2.67030 -0.00386 0.00316 -0.01474 -0.01156 2.65874 R9 2.73758 0.02227 0.02629 0.02340 0.04969 2.78728 R10 2.63858 -0.00034 0.00479 -0.01599 -0.01119 2.62739 R11 2.76906 -0.00285 0.00933 -0.02856 -0.01923 2.74984 R12 2.04030 0.00222 0.00246 -0.00164 0.00082 2.04112 R13 2.43968 -0.05950 0.03592 -0.19695 -0.16103 2.27865 R14 2.32520 -0.00943 0.00276 -0.02436 -0.02159 2.30360 R15 2.52443 0.00884 0.00017 0.04395 0.04413 2.56855 R16 2.04919 0.00411 0.00050 0.00711 0.00761 2.05680 R17 2.75614 0.01271 0.01898 -0.00504 0.01394 2.77008 R18 2.05572 0.00087 0.00010 0.00088 0.00098 2.05669 R19 2.30313 -0.00056 0.01027 -0.03407 -0.02380 2.27933 R20 2.10826 -0.00258 -0.00831 0.00492 -0.00339 2.10487 A1 2.08206 0.00057 0.00116 -0.00184 -0.00072 2.08134 A2 2.10901 -0.00035 -0.00155 0.00314 0.00154 2.11055 A3 2.09163 -0.00020 0.00045 -0.00080 -0.00040 2.09123 A4 2.09758 -0.00059 0.00046 0.00170 0.00211 2.09969 A5 2.10120 0.00003 -0.00147 0.00088 -0.00065 2.10055 A6 2.08379 0.00058 0.00111 -0.00197 -0.00093 2.08286 A7 2.13689 -0.00313 -0.00444 0.00616 0.00167 2.13856 A8 2.07973 0.00253 -0.00060 0.00141 0.00068 2.08041 A9 2.06183 0.00078 0.00576 -0.00485 0.00076 2.06260 A10 2.02634 0.00046 0.00495 -0.02209 -0.01723 2.00911 A11 2.05364 0.00632 0.01372 0.03446 0.04804 2.10168 A12 2.18860 -0.00632 -0.01644 -0.00548 -0.02205 2.16655 A13 2.12966 0.00340 -0.00197 0.02128 0.01941 2.14907 A14 2.13957 -0.01244 -0.00380 -0.03581 -0.03965 2.09992 A15 2.01331 0.00905 0.00588 0.01467 0.02052 2.03382 A16 2.09098 -0.00063 0.00028 -0.00383 -0.00352 2.08746 A17 2.11904 0.00042 -0.00330 0.00894 0.00563 2.12467 A18 2.07309 0.00021 0.00303 -0.00508 -0.00207 2.07102 A19 2.04932 -0.00361 0.00730 -0.02402 -0.02408 2.02524 A20 2.06017 0.00533 0.00366 0.00898 0.00528 2.06546 A21 2.17294 -0.00154 -0.01086 0.02312 0.00476 2.17770 A22 2.20120 -0.00438 0.00564 0.06417 0.06974 2.27094 A23 2.01024 0.00421 0.00063 -0.03053 -0.02997 1.98028 A24 2.07161 0.00014 -0.00625 -0.03407 -0.04038 2.03122 A25 2.22335 -0.00771 -0.00089 0.05195 0.05102 2.27437 A26 2.08051 0.00193 -0.00554 -0.01744 -0.02301 2.05750 A27 1.96958 0.00609 0.00789 -0.03074 -0.02290 1.94667 A28 2.14294 0.00226 -0.00685 0.03279 0.01238 2.15532 A29 2.02403 -0.00045 0.01125 -0.00357 -0.00591 2.01812 A30 2.10270 -0.00044 -0.00239 0.01546 -0.00063 2.10207 D1 0.02653 -0.00066 -0.00328 -0.00656 -0.00992 0.01660 D2 -3.07734 -0.00166 -0.00814 -0.02540 -0.03369 -3.11103 D3 3.13427 0.00040 0.00084 0.01044 0.01130 -3.13762 D4 0.03040 -0.00059 -0.00401 -0.00840 -0.01247 0.01793 D5 -0.03912 0.00064 0.00517 0.00891 0.01411 -0.02501 D6 3.11605 0.00058 0.00304 0.00657 0.00963 3.12568 D7 3.13598 -0.00041 0.00109 -0.00799 -0.00692 3.12907 D8 0.00796 -0.00047 -0.00103 -0.01033 -0.01139 -0.00343 D9 0.03462 -0.00047 -0.00459 -0.00750 -0.01215 0.02247 D10 -3.00057 -0.00263 -0.01828 -0.03769 -0.05615 -3.05673 D11 3.13887 0.00051 0.00021 0.01122 0.01138 -3.13293 D12 0.10367 -0.00165 -0.01348 -0.01897 -0.03262 0.07105 D13 -0.07813 0.00133 0.00986 0.01926 0.02876 -0.04936 D14 -3.04694 -0.00073 -0.01263 -0.02043 -0.03272 -3.07967 D15 2.95811 0.00357 0.02335 0.04951 0.07234 3.03045 D16 -0.01071 0.00151 0.00085 0.00982 0.01085 0.00014 D17 0.06468 -0.00107 -0.00784 -0.01631 -0.02392 0.04076 D18 -3.11733 -0.00050 -0.00219 -0.01171 -0.01365 -3.13098 D19 3.01838 0.00267 0.01719 0.03111 0.04801 3.06639 D20 -0.16363 0.00323 0.02283 0.03571 0.05828 -0.10535 D21 -1.14740 0.00559 0.08356 0.10980 0.19393 -0.95347 D22 1.97667 0.00435 0.08706 0.08049 0.16798 2.14465 D23 2.18474 0.00240 0.05833 0.06727 0.12517 2.30991 D24 -0.97438 0.00116 0.06183 0.03796 0.09922 -0.87516 D25 -0.00781 0.00019 0.00057 0.00226 0.00298 -0.00483 D26 3.12057 0.00024 0.00264 0.00464 0.00738 3.12794 D27 -3.11172 0.00012 -0.00467 -0.00090 -0.00561 -3.11733 D28 0.01666 0.00018 -0.00260 0.00148 -0.00122 0.01544 D29 -0.40250 0.00362 0.00681 0.15107 0.15731 -0.24519 D30 2.77909 -0.00130 0.00322 -0.06168 -0.05776 2.72133 D31 2.70117 0.00407 0.01208 0.15562 0.16701 2.86818 D32 -0.40043 -0.00085 0.00850 -0.05712 -0.04806 -0.44848 D33 -0.34188 0.00650 0.04202 0.01825 0.06049 -0.28140 D34 2.96069 0.00343 0.02218 -0.00942 0.01268 2.97336 D35 2.81779 0.00775 0.03842 0.04841 0.08692 2.90471 D36 -0.16282 0.00468 0.01859 0.02074 0.03911 -0.12371 D37 2.85632 -0.00288 -0.00798 -0.06441 -0.07145 2.78487 D38 -0.46071 0.00592 0.01300 0.22423 0.23660 -0.22411 D39 -0.43769 -0.00021 0.01057 -0.03775 -0.02655 -0.46424 D40 2.52847 0.00859 0.03156 0.25089 0.28150 2.80996 Item Value Threshold Converged? Maximum Force 0.059500 0.000450 NO RMS Force 0.007816 0.000300 NO Maximum Displacement 0.755986 0.001800 NO RMS Displacement 0.188012 0.001200 NO Predicted change in Energy=-1.475134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018658 -0.111324 -0.180302 2 6 0 -0.080423 -0.297561 1.190930 3 6 0 1.060154 -0.290476 1.983321 4 6 0 2.342385 -0.073030 1.457785 5 6 0 2.397399 0.075817 0.059819 6 6 0 1.268011 0.061564 -0.750966 7 1 0 1.392795 0.195140 -1.815500 8 7 0 3.672856 0.293132 -0.606099 9 8 0 4.597417 0.595032 0.106654 10 8 0 3.773117 -0.018493 -1.780337 11 6 0 3.529885 -0.152527 2.329015 12 6 0 3.811439 0.500258 3.487496 13 6 0 3.198605 1.694758 4.076020 14 8 0 3.279624 1.976657 5.245984 15 1 0 2.530743 2.276250 3.400384 16 1 0 4.680383 0.175374 4.056622 17 1 0 4.266503 -0.879597 1.992266 18 1 0 0.971653 -0.515993 3.038006 19 1 0 -1.048073 -0.463064 1.653335 20 1 0 -0.865508 -0.111338 -0.808013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387363 0.000000 3 C 2.407918 1.388830 0.000000 4 C 2.843326 2.447780 1.402708 0.000000 5 C 2.398142 2.749259 2.371130 1.406944 0.000000 6 C 1.384352 2.391277 2.764681 2.459873 1.390357 7 H 2.157787 3.384043 3.844153 3.418776 2.130795 8 N 3.701088 4.203015 3.724501 2.482709 1.455150 9 O 4.641801 4.884113 4.101004 2.712385 2.260941 10 O 4.082241 4.874021 4.647501 3.540537 2.299492 11 C 4.315910 3.788218 2.497620 1.474963 2.546354 12 C 5.311493 4.588826 3.233786 2.570312 3.732108 13 C 5.611620 4.800532 3.590755 3.273125 4.403723 14 O 6.666194 5.736327 4.550924 4.407957 5.593552 15 H 4.983210 4.280698 3.280058 3.054224 4.002382 16 H 6.305981 5.576839 4.197815 3.504553 4.603951 17 H 4.832647 4.458326 3.260034 2.153706 2.853194 18 H 3.380748 2.136882 1.082151 2.138275 3.354488 19 H 2.150316 1.085153 2.140863 3.418417 3.834184 20 H 1.084330 2.155646 3.395851 3.927580 3.381526 6 7 8 9 10 6 C 0.000000 7 H 1.080114 0.000000 8 N 2.420308 2.582815 0.000000 9 O 3.479231 3.758216 1.205808 0.000000 10 O 2.709533 2.390148 1.219014 2.148632 0.000000 11 C 3.827296 4.676006 2.972195 2.576307 4.118725 12 C 4.962463 5.836497 4.101173 3.472295 5.293451 13 C 5.449249 6.341910 4.910368 4.349936 6.128802 14 O 6.608902 7.523197 6.102112 5.482534 7.320748 15 H 4.871656 5.729868 4.614010 4.236306 5.800793 16 H 5.896621 6.729817 4.771786 3.973064 5.910228 17 H 4.171578 4.890024 2.911908 2.416520 3.900956 18 H 3.844178 4.923372 4.607676 4.793054 5.595724 19 H 3.379370 4.292306 5.288104 5.948390 5.935623 20 H 2.141273 2.491765 4.560824 5.583827 4.740346 11 12 13 14 15 11 C 0.000000 12 C 1.359220 0.000000 13 C 2.564028 1.465864 0.000000 14 O 3.620050 2.356876 1.206170 0.000000 15 H 2.836384 2.191328 1.113848 2.014155 0.000000 16 H 2.101378 1.088356 2.122397 2.573194 3.076570 17 H 1.088410 2.084897 3.479906 4.440586 3.867174 18 H 2.679427 3.049458 3.305180 4.051568 3.218494 19 H 4.637960 5.282707 5.344144 6.130931 4.833626 20 H 5.400196 6.379598 6.605511 7.628415 5.911488 16 17 18 19 20 16 H 0.000000 17 H 2.354958 0.000000 18 H 3.907716 3.475890 0.000000 19 H 6.244886 5.341637 2.449369 0.000000 20 H 7.382668 5.896551 4.281444 2.493045 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061132 2.119945 -0.297760 2 6 0 -0.836407 2.588696 0.155117 3 6 0 0.168587 1.697046 0.506963 4 6 0 0.014614 0.306839 0.401112 5 6 0 -1.254421 -0.122367 -0.028799 6 6 0 -2.276009 0.754598 -0.375761 7 1 0 -3.218766 0.345957 -0.708732 8 7 0 -1.542303 -1.542204 -0.165362 9 8 0 -0.588314 -2.279533 -0.150421 10 8 0 -2.703625 -1.906415 -0.096966 11 6 0 1.083158 -0.599999 0.860867 12 6 0 2.399383 -0.644025 0.524573 13 6 0 3.110759 -0.036026 -0.603717 14 8 0 4.301445 0.156345 -0.614036 15 1 0 2.466941 0.366943 -1.418440 16 1 0 3.051127 -1.295770 1.103344 17 1 0 0.752064 -1.313585 1.613070 18 1 0 1.087567 2.078467 0.932457 19 1 0 -0.658514 3.654930 0.250275 20 1 0 -2.851533 2.807076 -0.578631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1772508 0.5824435 0.4146944 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 730.5384620632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.86D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999731 -0.021100 0.004625 0.008502 Ang= -2.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.451876200 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004786235 -0.000151262 -0.004582248 2 6 -0.003529248 -0.000793065 0.003372334 3 6 0.002249571 -0.001041988 0.007579636 4 6 -0.004209931 0.004811459 -0.000314171 5 6 -0.008830004 0.006408515 -0.003118740 6 6 0.002240557 0.000522633 -0.001057033 7 1 0.000504077 0.000125985 -0.002247684 8 7 -0.015176271 -0.029653398 0.002897271 9 8 0.035342478 0.020590572 0.018234776 10 8 -0.002386543 0.004911569 -0.022720273 11 6 0.006143325 0.005647730 0.008132995 12 6 0.010725633 -0.006985170 -0.009104559 13 6 -0.031219436 -0.012196342 -0.018450449 14 8 0.010187080 0.008568060 0.017422159 15 1 0.003518863 0.002497716 -0.001341150 16 1 0.001054143 -0.002917117 -0.001604165 17 1 -0.000431377 -0.002376977 0.003507301 18 1 0.000266140 0.002190625 0.003285888 19 1 -0.000622260 -0.000049424 0.000341774 20 1 -0.001040563 -0.000110120 -0.000233661 ------------------------------------------------------------------- Cartesian Forces: Max 0.035342478 RMS 0.010310361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043033122 RMS 0.007784124 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.44D-03 DEPred=-1.48D-02 R= 2.33D-01 Trust test= 2.33D-01 RLast= 6.12D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00231 0.00275 0.00380 0.00788 Eigenvalues --- 0.01326 0.01460 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.01773 0.01798 0.01827 Eigenvalues --- 0.02226 0.03929 0.15660 0.15816 0.15984 Eigenvalues --- 0.15991 0.15999 0.15999 0.16011 0.21286 Eigenvalues --- 0.21734 0.21999 0.22408 0.23032 0.23777 Eigenvalues --- 0.24488 0.24884 0.26322 0.27377 0.28504 Eigenvalues --- 0.30430 0.34293 0.34630 0.34769 0.34813 Eigenvalues --- 0.34813 0.34813 0.34833 0.37794 0.38427 Eigenvalues --- 0.40295 0.41611 0.41781 0.41862 0.46639 Eigenvalues --- 0.61318 0.69928 0.78708 0.88256 RFO step: Lambda=-1.87849213D-02 EMin= 2.18587822D-03 Quartic linear search produced a step of -0.39779. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.10411004 RMS(Int)= 0.02460110 Iteration 2 RMS(Cart)= 0.02575809 RMS(Int)= 0.00918790 Iteration 3 RMS(Cart)= 0.00168096 RMS(Int)= 0.00904842 Iteration 4 RMS(Cart)= 0.00005602 RMS(Int)= 0.00904832 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00904832 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00904832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62174 0.00749 0.00300 0.02290 0.02590 2.64763 R2 2.61605 0.00749 0.00416 0.02304 0.02710 2.64315 R3 2.04909 0.00098 0.00018 0.00473 0.00491 2.05400 R4 2.62451 0.00455 -0.00067 0.03468 0.03412 2.65862 R5 2.05064 0.00071 0.00017 0.00374 0.00391 2.05455 R6 2.65073 0.00294 -0.00534 0.04374 0.03850 2.68923 R7 2.04497 0.00272 0.00445 -0.00694 -0.00250 2.04247 R8 2.65874 0.00580 0.00460 -0.00831 -0.00372 2.65502 R9 2.78728 -0.00045 -0.01977 0.11809 0.09832 2.88560 R10 2.62739 0.00388 0.00445 0.00881 0.01316 2.64055 R11 2.74984 0.01569 0.00765 0.03906 0.04671 2.79654 R12 2.04112 0.00229 -0.00033 0.01070 0.01037 2.05149 R13 2.27865 0.04303 0.06406 -0.07737 -0.01331 2.26534 R14 2.30360 0.02043 0.00859 0.00961 0.01820 2.32180 R15 2.56855 -0.01763 -0.01755 0.02466 0.00710 2.57566 R16 2.05680 0.00021 -0.00303 0.02073 0.01770 2.07450 R17 2.77008 0.00545 -0.00555 0.07931 0.07376 2.84384 R18 2.05669 0.00087 -0.00039 0.00612 0.00573 2.06243 R19 2.27933 0.01959 0.00947 0.01899 0.02846 2.30779 R20 2.10487 0.00001 0.00135 -0.01109 -0.00974 2.09513 A1 2.08134 0.00026 0.00029 0.00366 0.00387 2.08521 A2 2.11055 -0.00056 -0.00061 -0.00362 -0.00428 2.10627 A3 2.09123 0.00031 0.00016 0.00031 0.00042 2.09165 A4 2.09969 -0.00050 -0.00084 -0.00142 -0.00213 2.09755 A5 2.10055 0.00030 0.00026 0.00006 0.00017 2.10072 A6 2.08286 0.00021 0.00037 0.00177 0.00200 2.08486 A7 2.13856 -0.00225 -0.00066 -0.01646 -0.01718 2.12138 A8 2.08041 0.00198 -0.00027 0.01805 0.01733 2.09773 A9 2.06260 0.00032 -0.00030 0.00222 0.00146 2.06406 A10 2.00911 0.00565 0.00686 0.01031 0.01699 2.02609 A11 2.10168 -0.00818 -0.01911 0.04321 0.02367 2.12535 A12 2.16655 0.00264 0.00877 -0.04413 -0.03588 2.13067 A13 2.14907 -0.00423 -0.00772 0.00770 -0.00007 2.14900 A14 2.09992 0.00529 0.01577 -0.07886 -0.06312 2.03680 A15 2.03382 -0.00106 -0.00816 0.07166 0.06349 2.09731 A16 2.08746 0.00109 0.00140 -0.00173 -0.00046 2.08699 A17 2.12467 -0.00031 -0.00224 0.00453 0.00234 2.12701 A18 2.07102 -0.00077 0.00082 -0.00272 -0.00184 2.06918 A19 2.02524 0.01341 0.00958 0.02600 -0.01095 2.01428 A20 2.06546 -0.00561 -0.00210 0.04031 -0.00813 2.05733 A21 2.17770 -0.00395 -0.00190 0.01673 -0.03571 2.14200 A22 2.27094 -0.01569 -0.02774 -0.01106 -0.03908 2.23187 A23 1.98028 0.01001 0.01192 0.02941 0.04104 2.02131 A24 2.03122 0.00562 0.01606 -0.02028 -0.00446 2.02676 A25 2.27437 -0.01583 -0.02030 -0.03758 -0.05837 2.21600 A26 2.05750 0.00416 0.00915 -0.00397 0.00468 2.06218 A27 1.94667 0.01178 0.00911 0.04916 0.05779 2.00447 A28 2.15532 -0.00149 -0.00492 0.01141 -0.00109 2.15423 A29 2.01812 0.00154 0.00235 0.00218 -0.00306 2.01506 A30 2.10207 0.00150 0.00025 0.00708 -0.00037 2.10170 D1 0.01660 -0.00037 0.00395 -0.01842 -0.01426 0.00235 D2 -3.11103 -0.00076 0.01340 -0.05251 -0.03905 3.13311 D3 -3.13762 0.00005 -0.00450 0.01373 0.00930 -3.12831 D4 0.01793 -0.00034 0.00496 -0.02036 -0.01549 0.00244 D5 -0.02501 0.00045 -0.00561 0.02381 0.01825 -0.00676 D6 3.12568 0.00016 -0.00383 0.01346 0.00940 3.13508 D7 3.12907 0.00004 0.00275 -0.00795 -0.00507 3.12400 D8 -0.00343 -0.00025 0.00453 -0.01830 -0.01392 -0.01735 D9 0.02247 -0.00031 0.00483 -0.01678 -0.01188 0.01059 D10 -3.05673 -0.00147 0.02234 -0.09005 -0.06817 -3.12490 D11 -3.13293 0.00008 -0.00453 0.01695 0.01267 -3.12026 D12 0.07105 -0.00108 0.01298 -0.05631 -0.04362 0.02743 D13 -0.04936 0.00062 -0.01144 0.04246 0.03123 -0.01813 D14 -3.07967 -0.00070 0.01302 -0.04334 -0.03134 -3.11100 D15 3.03045 0.00183 -0.02878 0.11557 0.08703 3.11748 D16 0.00014 0.00051 -0.00432 0.02976 0.02446 0.02460 D17 0.04076 -0.00055 0.00951 -0.03625 -0.02695 0.01382 D18 -3.13098 -0.00008 0.00543 -0.01455 -0.00973 -3.14071 D19 3.06639 0.00005 -0.01910 0.05963 0.04014 3.10653 D20 -0.10535 0.00053 -0.02318 0.08133 0.05736 -0.04800 D21 -0.95347 0.00382 -0.07714 0.18970 0.11242 -0.84105 D22 2.14465 0.00238 -0.06682 0.13279 0.06536 2.21001 D23 2.30991 0.00227 -0.04979 0.09146 0.04227 2.35218 D24 -0.87516 0.00084 -0.03947 0.03455 -0.00479 -0.87994 D25 -0.00483 0.00011 -0.00119 0.00449 0.00313 -0.00169 D26 3.12794 0.00040 -0.00293 0.01455 0.01171 3.13966 D27 -3.11733 -0.00045 0.00223 -0.01407 -0.01259 -3.12992 D28 0.01544 -0.00017 0.00048 -0.00400 -0.00401 0.01143 D29 -0.24519 -0.01056 -0.06258 -0.19015 -0.24387 -0.48907 D30 2.72133 0.01161 0.02298 0.29793 0.31194 3.03327 D31 2.86818 -0.01018 -0.06644 -0.17071 -0.22818 2.64000 D32 -0.44848 0.01199 0.01912 0.31737 0.32763 -0.12085 D33 -0.28140 0.00491 -0.02406 0.15998 0.13583 -0.14557 D34 2.97336 0.00262 -0.00504 0.06418 0.05971 3.03308 D35 2.90471 0.00631 -0.03458 0.21724 0.18208 3.08680 D36 -0.12371 0.00402 -0.01556 0.12143 0.10597 -0.01774 D37 2.78487 0.00824 0.02842 0.18247 0.20997 2.99484 D38 -0.22411 -0.00516 -0.09412 0.00435 -0.08957 -0.31368 D39 -0.46424 0.01015 0.01056 0.27113 0.28148 -0.18275 D40 2.80996 -0.00324 -0.11198 0.09301 -0.01806 2.79191 Item Value Threshold Converged? Maximum Force 0.043033 0.000450 NO RMS Force 0.007784 0.000300 NO Maximum Displacement 0.408226 0.001800 NO RMS Displacement 0.112776 0.001200 NO Predicted change in Energy=-1.884232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000875 -0.095106 -0.171722 2 6 0 -0.102675 -0.233111 1.218811 3 6 0 1.057414 -0.251852 2.014526 4 6 0 2.354200 -0.120208 1.443409 5 6 0 2.403512 0.005596 0.044945 6 6 0 1.262248 0.020830 -0.761150 7 1 0 1.386545 0.123493 -1.834715 8 7 0 3.745588 0.142190 -0.563478 9 8 0 4.579161 0.644024 0.136774 10 8 0 3.823741 0.136566 -1.789621 11 6 0 3.618674 -0.179223 2.297416 12 6 0 3.876526 0.487395 3.457952 13 6 0 3.042453 1.573257 4.082401 14 8 0 3.252175 2.025649 5.197193 15 1 0 2.314719 2.064127 3.405161 16 1 0 4.796279 0.249389 3.995108 17 1 0 4.377851 -0.904946 1.977894 18 1 0 0.979915 -0.373798 3.085653 19 1 0 -1.077535 -0.316418 1.692892 20 1 0 -0.892290 -0.067276 -0.793029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401067 0.000000 3 C 2.433973 1.406883 0.000000 4 C 2.855812 2.469702 1.423081 0.000000 5 C 2.416230 2.777754 2.399481 1.404977 0.000000 6 C 1.398695 2.418211 2.796549 2.464210 1.397321 7 H 2.176756 3.415986 3.881477 3.426638 2.140385 8 N 3.774357 4.257526 3.745350 2.456096 1.479866 9 O 4.649539 4.884644 4.090384 2.691058 2.269244 10 O 4.159202 4.960248 4.719636 3.560614 2.323755 11 C 4.382334 3.874884 2.577858 1.526991 2.566008 12 C 5.343040 4.622437 3.252285 2.597121 3.748401 13 C 5.490250 4.621141 3.398163 3.210264 4.377997 14 O 6.626098 5.673142 4.487021 4.416101 5.598794 15 H 4.776856 3.987633 2.979671 2.936213 3.941634 16 H 6.363477 5.651582 4.260641 3.551269 4.624776 17 H 4.944687 4.593765 3.384254 2.235319 2.909191 18 H 3.413226 2.162613 1.080829 2.156370 3.378827 19 H 2.164477 1.087219 2.160006 3.446382 3.864856 20 H 1.086930 2.167601 3.423124 3.942608 3.401444 6 7 8 9 10 6 C 0.000000 7 H 1.085602 0.000000 8 N 2.494149 2.679828 0.000000 9 O 3.492356 3.788208 1.198764 0.000000 10 O 2.762679 2.437648 1.228644 2.130534 0.000000 11 C 3.866211 4.706224 2.881688 2.503726 4.104345 12 C 4.985274 5.860440 4.038343 3.398301 5.259553 13 C 5.388798 6.313170 4.911878 4.335080 6.095502 14 O 6.594009 7.519741 6.080806 5.410879 7.260227 15 H 4.758246 5.664262 4.635874 4.222172 5.742683 16 H 5.929890 6.754922 4.679332 3.884535 5.866997 17 H 4.250459 4.953947 2.820429 2.414448 3.947905 18 H 3.877284 4.962123 4.607749 4.763026 5.667108 19 H 3.407439 4.325416 5.344534 5.944927 6.029560 20 H 2.156574 2.512885 4.648277 5.595288 4.824489 11 12 13 14 15 11 C 0.000000 12 C 1.362979 0.000000 13 C 2.566981 1.504896 0.000000 14 O 3.661214 2.404370 1.221230 0.000000 15 H 2.821351 2.219936 1.108695 2.022791 0.000000 16 H 2.110124 1.091388 2.199126 2.642794 3.130408 17 H 1.097779 2.092968 3.514788 4.496601 3.887030 18 H 2.760838 3.044769 3.006425 3.921621 2.797725 19 H 4.736945 5.320177 5.123956 6.042499 4.483999 20 H 5.469202 6.412496 6.476370 7.578897 5.696717 16 17 18 19 20 16 H 0.000000 17 H 2.361509 0.000000 18 H 3.972418 3.613200 0.000000 19 H 6.334195 5.494436 2.485192 0.000000 20 H 7.442200 6.012827 4.317786 2.505232 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022831 2.176506 -0.274900 2 6 0 -0.760350 2.622808 0.137343 3 6 0 0.233937 1.695798 0.499787 4 6 0 -0.001451 0.293263 0.448343 5 6 0 -1.285472 -0.103057 0.038244 6 6 0 -2.286461 0.803626 -0.320157 7 1 0 -3.252447 0.415311 -0.627752 8 7 0 -1.545443 -1.558784 -0.019012 9 8 0 -0.585140 -2.244935 -0.228894 10 8 0 -2.691797 -1.928523 -0.261358 11 6 0 1.060400 -0.716543 0.877839 12 6 0 2.374817 -0.752390 0.519042 13 6 0 3.051771 0.095781 -0.523576 14 8 0 4.261079 0.116593 -0.692519 15 1 0 2.374776 0.587108 -1.251230 16 1 0 3.020588 -1.487818 1.002004 17 1 0 0.743241 -1.454683 1.625954 18 1 0 1.202853 2.040246 0.832578 19 1 0 -0.537239 3.686376 0.170373 20 1 0 -2.792966 2.885119 -0.568459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1471476 0.5922303 0.4161702 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 727.5652941584 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 4.14D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999942 -0.009522 -0.001256 0.004793 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.445691649 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005302096 0.001661898 0.002857511 2 6 0.010049882 0.001162552 0.001740026 3 6 0.007619979 0.003630877 -0.010357838 4 6 0.000976776 -0.000288859 0.018258293 5 6 -0.000311216 -0.017842474 0.006870459 6 6 0.003063082 -0.002845422 -0.000662964 7 1 -0.000368505 -0.000372372 0.001308123 8 7 -0.049073611 0.041028528 -0.035525681 9 8 0.048395472 0.003067188 0.033291639 10 8 -0.000403119 -0.022870925 -0.011248493 11 6 -0.013643918 0.000576753 0.006526348 12 6 -0.014127334 -0.000771729 -0.003275600 13 6 0.018626615 0.001429971 -0.008692330 14 8 -0.002883000 -0.007466055 -0.005399144 15 1 -0.005318451 -0.004515187 0.001198026 16 1 -0.003095559 0.000662744 -0.000133506 17 1 -0.006116371 0.005394872 0.000148511 18 1 -0.000716538 -0.000770133 0.002985729 19 1 0.000978752 -0.000630608 -0.000414362 20 1 0.001044967 -0.000241621 0.000525254 ------------------------------------------------------------------- Cartesian Forces: Max 0.049073611 RMS 0.013906583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054383695 RMS 0.010518040 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 5 DE= 6.18D-03 DEPred=-1.88D-02 R=-3.28D-01 Trust test=-3.28D-01 RLast= 7.77D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00315 0.00548 0.01260 Eigenvalues --- 0.01325 0.01712 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01771 0.01790 0.01810 Eigenvalues --- 0.03125 0.08160 0.14447 0.15824 0.15984 Eigenvalues --- 0.15998 0.15999 0.16001 0.16006 0.17712 Eigenvalues --- 0.20597 0.21999 0.22155 0.22333 0.22729 Eigenvalues --- 0.24496 0.24681 0.24975 0.26087 0.28585 Eigenvalues --- 0.30003 0.34189 0.34648 0.34779 0.34808 Eigenvalues --- 0.34813 0.34813 0.34818 0.37687 0.38502 Eigenvalues --- 0.40348 0.41339 0.41780 0.41795 0.49456 Eigenvalues --- 0.65699 0.70636 0.78505 1.15300 RFO step: Lambda=-1.42978050D-02 EMin= 2.26648541D-03 Quartic linear search produced a step of -0.60113. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.08710189 RMS(Int)= 0.00668499 Iteration 2 RMS(Cart)= 0.00827416 RMS(Int)= 0.00205185 Iteration 3 RMS(Cart)= 0.00006078 RMS(Int)= 0.00205129 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64763 -0.00572 -0.01557 0.00527 -0.01030 2.63733 R2 2.64315 -0.00738 -0.01629 -0.00137 -0.01764 2.62551 R3 2.05400 -0.00116 -0.00295 0.00033 -0.00262 2.05138 R4 2.65862 -0.01257 -0.02051 -0.00149 -0.02202 2.63660 R5 2.05455 -0.00101 -0.00235 0.00014 -0.00221 2.05234 R6 2.68923 -0.01623 -0.02314 -0.00564 -0.02881 2.66043 R7 2.04247 0.00310 0.00150 0.00258 0.00408 2.04655 R8 2.65502 0.00869 0.00223 0.01694 0.01917 2.67419 R9 2.88560 -0.02720 -0.05910 -0.00634 -0.06544 2.82015 R10 2.64055 -0.00693 -0.00791 -0.00416 -0.01205 2.62850 R11 2.79654 0.00652 -0.02808 0.00918 -0.01890 2.77764 R12 2.05149 -0.00137 -0.00623 0.00520 -0.00103 2.05046 R13 2.26534 0.05438 0.00800 0.03349 0.04149 2.30683 R14 2.32180 0.01130 -0.01094 0.00413 -0.00681 2.31499 R15 2.57566 -0.02038 -0.00427 -0.01920 -0.02347 2.55218 R16 2.07450 -0.00784 -0.01064 -0.00936 -0.02000 2.05450 R17 2.84384 -0.01874 -0.04434 -0.00331 -0.04765 2.79619 R18 2.06243 -0.00282 -0.00345 -0.00223 -0.00567 2.05675 R19 2.30779 -0.00819 -0.01711 0.01057 -0.00653 2.30126 R20 2.09513 0.00076 0.00585 -0.00920 -0.00334 2.09179 A1 2.08521 0.00117 -0.00233 0.00133 -0.00097 2.08424 A2 2.10627 -0.00044 0.00257 -0.00150 0.00104 2.10732 A3 2.09165 -0.00073 -0.00025 0.00022 -0.00006 2.09159 A4 2.09755 0.00144 0.00128 0.00314 0.00438 2.10194 A5 2.10072 -0.00061 -0.00010 -0.00298 -0.00310 2.09762 A6 2.08486 -0.00082 -0.00120 -0.00008 -0.00130 2.08356 A7 2.12138 0.00087 0.01032 -0.00607 0.00428 2.12566 A8 2.09773 -0.00097 -0.01041 -0.00224 -0.01257 2.08517 A9 2.06406 0.00009 -0.00088 0.00829 0.00749 2.07154 A10 2.02609 0.00215 -0.01021 0.00728 -0.00293 2.02317 A11 2.12535 -0.01620 -0.01423 -0.01698 -0.03114 2.09421 A12 2.13067 0.01404 0.02157 0.00931 0.03093 2.16160 A13 2.14900 -0.00536 0.00004 -0.00670 -0.00661 2.14239 A14 2.03680 0.02793 0.03794 0.05849 0.09644 2.13325 A15 2.09731 -0.02256 -0.03816 -0.05169 -0.08984 2.00746 A16 2.08699 -0.00026 0.00028 0.00103 0.00136 2.08836 A17 2.12701 -0.00010 -0.00141 -0.00283 -0.00427 2.12275 A18 2.06918 0.00036 0.00111 0.00180 0.00289 2.07207 A19 2.01428 0.02015 0.00658 0.05698 0.07171 2.08600 A20 2.05733 -0.00603 0.00489 -0.02113 -0.00810 2.04923 A21 2.14200 0.00241 0.02146 -0.02384 0.00577 2.14777 A22 2.23187 -0.00995 0.02349 -0.01838 0.00522 2.23708 A23 2.02131 0.00291 -0.02467 0.01030 -0.01426 2.00706 A24 2.02676 0.00701 0.00268 0.00774 0.01053 2.03729 A25 2.21600 -0.00695 0.03509 -0.02486 0.01040 2.22641 A26 2.06218 0.00455 -0.00281 0.00111 -0.00151 2.06067 A27 2.00447 0.00239 -0.03474 0.02385 -0.01073 1.99374 A28 2.15423 -0.00218 0.00066 -0.02073 -0.01241 2.14182 A29 2.01506 0.00170 0.00184 0.00949 0.01901 2.03407 A30 2.10170 0.00205 0.00022 -0.01030 -0.00234 2.09937 D1 0.00235 -0.00004 0.00857 -0.00198 0.00652 0.00887 D2 3.13311 0.00059 0.02347 0.00655 0.02990 -3.12018 D3 -3.12831 -0.00043 -0.00559 -0.00744 -0.01300 -3.14131 D4 0.00244 0.00019 0.00931 0.00109 0.01038 0.01283 D5 -0.00676 -0.00064 -0.01097 -0.00310 -0.01402 -0.02077 D6 3.13508 0.00001 -0.00565 -0.00254 -0.00809 3.12699 D7 3.12400 -0.00024 0.00305 0.00230 0.00533 3.12933 D8 -0.01735 0.00040 0.00837 0.00286 0.01126 -0.00609 D9 0.01059 0.00017 0.00714 0.00340 0.01047 0.02106 D10 -3.12490 0.00060 0.04098 0.00741 0.04830 -3.07660 D11 -3.12026 -0.00046 -0.00762 -0.00503 -0.01272 -3.13298 D12 0.02743 -0.00002 0.02622 -0.00103 0.02512 0.05255 D13 -0.01813 0.00042 -0.01877 0.00026 -0.01849 -0.03662 D14 -3.11100 0.00031 0.01884 0.00864 0.02751 -3.08349 D15 3.11748 -0.00001 -0.05231 -0.00370 -0.05610 3.06137 D16 0.02460 -0.00012 -0.01470 0.00468 -0.01010 0.01450 D17 0.01382 -0.00118 0.01620 -0.00554 0.01075 0.02457 D18 -3.14071 -0.00098 0.00585 0.00298 0.00925 -3.13147 D19 3.10653 -0.00200 -0.02413 -0.01475 -0.03917 3.06736 D20 -0.04800 -0.00180 -0.03448 -0.00622 -0.04067 -0.08867 D21 -0.84105 0.00060 -0.06758 -0.01098 -0.07854 -0.91960 D22 2.21001 0.00070 -0.03929 -0.01521 -0.05431 2.15570 D23 2.35218 0.00089 -0.02541 -0.00198 -0.02758 2.32460 D24 -0.87994 0.00099 0.00288 -0.00621 -0.00335 -0.88329 D25 -0.00169 0.00133 -0.00188 0.00716 0.00527 0.00357 D26 3.13966 0.00071 -0.00704 0.00662 -0.00049 3.13917 D27 -3.12992 0.00076 0.00757 -0.00245 0.00538 -3.12454 D28 0.01143 0.00014 0.00241 -0.00299 -0.00038 0.01106 D29 -0.48907 0.02087 0.14660 0.00984 0.15638 -0.33269 D30 3.03327 -0.02289 -0.18752 -0.01636 -0.20379 2.82949 D31 2.64000 0.02118 0.13717 0.01843 0.15550 2.79550 D32 -0.12085 -0.02258 -0.19695 -0.00778 -0.20466 -0.32551 D33 -0.14557 -0.00009 -0.08165 0.02167 -0.05988 -0.20545 D34 3.03308 0.00006 -0.03590 0.01785 -0.01833 3.01475 D35 3.08680 0.00000 -0.10946 0.02580 -0.08337 3.00342 D36 -0.01774 0.00016 -0.06370 0.02198 -0.04182 -0.05956 D37 2.99484 -0.00440 -0.12622 0.09958 -0.02598 2.96886 D38 -0.31368 0.00656 0.05384 -0.04744 0.00615 -0.30753 D39 -0.18275 -0.00450 -0.16921 0.10292 -0.06603 -0.24879 D40 2.79191 0.00646 0.01085 -0.04410 -0.03390 2.75800 Item Value Threshold Converged? Maximum Force 0.054384 0.000450 NO RMS Force 0.010518 0.000300 NO Maximum Displacement 0.321109 0.001800 NO RMS Displacement 0.087984 0.001200 NO Predicted change in Energy=-1.057816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035677 -0.089509 -0.159832 2 6 0 -0.066126 -0.261746 1.221370 3 6 0 1.078990 -0.273522 2.018386 4 6 0 2.363931 -0.089520 1.473338 5 6 0 2.423766 0.060991 0.067517 6 6 0 1.290013 0.059973 -0.738290 7 1 0 1.411573 0.182663 -1.809514 8 7 0 3.694345 0.248304 -0.647359 9 8 0 4.680464 0.623106 -0.033149 10 8 0 3.699205 0.036299 -1.853904 11 6 0 3.567073 -0.183475 2.351270 12 6 0 3.810101 0.471272 3.507233 13 6 0 3.060521 1.616035 4.070354 14 8 0 3.243342 2.030454 5.200754 15 1 0 2.408611 2.172946 3.370247 16 1 0 4.692067 0.189838 4.079524 17 1 0 4.307434 -0.915911 2.039189 18 1 0 0.987480 -0.468669 3.079707 19 1 0 -1.038878 -0.399671 1.684227 20 1 0 -0.851963 -0.079281 -0.784647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.422188 1.395229 0.000000 4 C 2.843943 2.449148 1.407838 0.000000 5 C 2.403603 2.763168 2.392951 1.415121 0.000000 6 C 1.389359 2.404763 2.784782 2.463117 1.390942 7 H 2.165321 3.401080 3.869306 3.429021 2.136020 8 N 3.706434 4.230064 3.770754 2.526160 1.469866 9 O 4.700842 4.988677 4.240679 2.853711 2.327830 10 O 4.038210 4.870714 4.685739 3.587385 2.306341 11 C 4.334192 3.805646 2.511868 1.492362 2.565627 12 C 5.292270 4.559345 3.198492 2.557855 3.731207 13 C 5.472937 4.628034 3.421618 3.184124 4.341235 14 O 6.596911 5.660589 4.485554 4.377360 5.558832 15 H 4.817777 4.082857 3.095259 2.952797 3.920282 16 H 6.303344 5.568965 4.185370 3.505776 4.610639 17 H 4.875094 4.497198 3.291800 2.186393 2.896555 18 H 3.397692 2.146235 1.082986 2.149138 3.378868 19 H 2.156715 1.086050 2.147775 3.423415 3.849138 20 H 1.085543 2.162160 3.409296 3.929450 3.387663 6 7 8 9 10 6 C 0.000000 7 H 1.085057 0.000000 8 N 2.413410 2.562413 0.000000 9 O 3.508490 3.746346 1.220721 0.000000 10 O 2.655063 2.292739 1.225039 2.149967 0.000000 11 C 3.845731 4.700251 3.032228 2.752393 4.212986 12 C 4.954238 5.839865 4.162180 3.648957 5.379896 13 C 5.355286 6.272673 4.952700 4.522041 6.164439 14 O 6.555191 7.477537 6.130244 5.607110 7.345248 15 H 4.753524 5.637839 4.636649 4.375663 5.789874 16 H 5.899336 6.741102 4.831386 4.135449 6.017883 17 H 4.215633 4.940180 2.991457 2.608123 4.053741 18 H 3.866276 4.950613 4.661780 4.951765 5.652341 19 H 3.391695 4.306976 5.315972 6.058574 5.929407 20 H 2.146999 2.498512 4.560162 5.627242 4.676516 11 12 13 14 15 11 C 0.000000 12 C 1.350558 0.000000 13 C 2.539701 1.479682 0.000000 14 O 3.622960 2.370713 1.217773 0.000000 15 H 2.816570 2.208763 1.106927 2.016888 0.000000 16 H 2.095671 1.088387 2.167040 2.596888 3.106439 17 H 1.087194 2.080089 3.477237 4.450714 3.862419 18 H 2.695599 3.005571 3.102398 3.979117 3.013662 19 H 4.659020 5.253046 5.153809 6.050527 4.620195 20 H 5.419660 6.360675 6.461630 7.552981 5.741691 16 17 18 19 20 16 H 0.000000 17 H 2.352359 0.000000 18 H 3.893228 3.507819 0.000000 19 H 6.239286 5.382894 2.461352 0.000000 20 H 7.380302 5.940823 4.297489 2.496582 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932649 2.193415 -0.289344 2 6 0 -0.674654 2.612819 0.145737 3 6 0 0.295262 1.678073 0.509300 4 6 0 0.057122 0.292825 0.429390 5 6 0 -1.237270 -0.088713 0.003308 6 6 0 -2.216481 0.834617 -0.347872 7 1 0 -3.186817 0.469342 -0.667830 8 7 0 -1.639291 -1.497382 -0.117263 9 8 0 -0.782034 -2.363361 -0.190414 10 8 0 -2.839329 -1.739614 -0.161451 11 6 0 1.095596 -0.670865 0.898451 12 6 0 2.397834 -0.731952 0.545676 13 6 0 3.066051 -0.017955 -0.564797 14 8 0 4.276031 0.002031 -0.700889 15 1 0 2.408695 0.395809 -1.353447 16 1 0 3.040943 -1.428865 1.079820 17 1 0 0.762423 -1.369866 1.661592 18 1 0 1.244629 2.020609 0.902020 19 1 0 -0.446130 3.672273 0.215295 20 1 0 -2.690905 2.916333 -0.573670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1605610 0.5804262 0.4131935 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 726.6213349351 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.99D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999754 -0.003671 -0.002851 0.021676 Ang= -2.54 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999839 0.005864 -0.001869 0.016881 Ang= 2.06 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.459324097 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001807708 -0.000246640 0.001657544 2 6 0.000059482 0.000015692 -0.000239172 3 6 0.002148047 0.001335926 -0.001407655 4 6 0.004206695 0.002043751 0.001019967 5 6 -0.000251877 -0.001122373 0.002960921 6 6 -0.002498913 0.000192071 -0.001647353 7 1 -0.000228049 -0.000243409 0.001968268 8 7 -0.001558013 0.000128945 -0.003863017 9 8 0.008932802 0.002887185 0.016432931 10 8 -0.003263014 -0.003362929 -0.010761405 11 6 -0.003616600 0.001839223 -0.002300865 12 6 -0.002710981 -0.002162948 -0.001889555 13 6 0.007347886 0.002771464 -0.004063292 14 8 -0.001496253 -0.001908361 0.001069604 15 1 -0.005377796 -0.003352043 -0.000903313 16 1 -0.000988546 0.000101812 0.000776821 17 1 0.000490482 0.000076556 -0.001164658 18 1 0.000807349 0.001139174 0.002019759 19 1 -0.000032864 -0.000040562 0.000069080 20 1 -0.000162128 -0.000092536 0.000265388 ------------------------------------------------------------------- Cartesian Forces: Max 0.016432931 RMS 0.003527690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016370863 RMS 0.004174066 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 5 7 DE= -7.45D-03 DEPred=-1.06D-02 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.1213D-01 1.2555D+00 Trust test= 7.04D-01 RLast= 4.18D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00236 0.00298 0.00429 0.01293 Eigenvalues --- 0.01332 0.01730 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01768 0.01778 0.01810 0.01838 Eigenvalues --- 0.03072 0.10188 0.15664 0.15814 0.15990 Eigenvalues --- 0.15995 0.15999 0.16001 0.16018 0.19385 Eigenvalues --- 0.21485 0.22001 0.22232 0.22678 0.24058 Eigenvalues --- 0.24468 0.24946 0.25749 0.28561 0.29490 Eigenvalues --- 0.33356 0.34182 0.34663 0.34780 0.34813 Eigenvalues --- 0.34813 0.34819 0.35080 0.37305 0.39160 Eigenvalues --- 0.39580 0.41717 0.41780 0.43137 0.46391 Eigenvalues --- 0.62941 0.70445 0.77798 1.21043 RFO step: Lambda=-7.33923194D-03 EMin= 2.23762803D-03 Quartic linear search produced a step of -0.10306. Iteration 1 RMS(Cart)= 0.09997408 RMS(Int)= 0.01764793 Iteration 2 RMS(Cart)= 0.02159655 RMS(Int)= 0.00391456 Iteration 3 RMS(Cart)= 0.00115143 RMS(Int)= 0.00373971 Iteration 4 RMS(Cart)= 0.00000868 RMS(Int)= 0.00373970 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00373970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 -0.00024 -0.00161 0.00291 0.00129 2.63863 R2 2.62551 0.00296 -0.00098 0.00571 0.00472 2.63023 R3 2.05138 -0.00002 -0.00024 0.00028 0.00005 2.05143 R4 2.63660 -0.00050 -0.00125 -0.00120 -0.00245 2.63416 R5 2.05234 0.00006 -0.00017 0.00026 0.00008 2.05242 R6 2.66043 -0.00323 -0.00100 -0.00536 -0.00634 2.65408 R7 2.04655 0.00171 -0.00016 0.00292 0.00276 2.04931 R8 2.67419 -0.00694 -0.00159 -0.00435 -0.00593 2.66826 R9 2.82015 -0.00994 -0.00339 -0.02484 -0.02823 2.79192 R10 2.62850 0.00311 -0.00011 0.00253 0.00241 2.63092 R11 2.77764 0.00263 -0.00287 0.02316 0.02029 2.79794 R12 2.05046 -0.00200 -0.00096 -0.00113 -0.00209 2.04837 R13 2.30683 0.01637 -0.00290 0.06680 0.06390 2.37073 R14 2.31499 0.01117 -0.00117 0.02151 0.02034 2.33533 R15 2.55218 -0.00707 0.00169 -0.01104 -0.00935 2.54283 R16 2.05450 0.00062 0.00024 -0.00276 -0.00252 2.05198 R17 2.79619 -0.00365 -0.00269 -0.01180 -0.01449 2.78170 R18 2.05675 -0.00042 -0.00001 -0.00228 -0.00229 2.05446 R19 2.30126 0.00012 -0.00226 0.00858 0.00632 2.30758 R20 2.09179 0.00205 0.00135 -0.00218 -0.00083 2.09096 A1 2.08424 -0.00010 -0.00030 0.00174 0.00142 2.08567 A2 2.10732 -0.00028 0.00033 -0.00254 -0.00221 2.10511 A3 2.09159 0.00038 -0.00004 0.00082 0.00079 2.09238 A4 2.10194 -0.00078 -0.00023 0.00025 0.00001 2.10195 A5 2.09762 0.00045 0.00030 0.00005 0.00035 2.09797 A6 2.08356 0.00033 -0.00007 -0.00025 -0.00033 2.08324 A7 2.12566 -0.00041 0.00133 -0.00546 -0.00412 2.12154 A8 2.08517 0.00133 -0.00049 0.00531 0.00479 2.08996 A9 2.07154 -0.00089 -0.00092 0.00065 -0.00030 2.07125 A10 2.02317 0.00390 -0.00145 0.01137 0.00991 2.03308 A11 2.09421 -0.00111 0.00077 -0.00202 -0.00131 2.09289 A12 2.16160 -0.00271 0.00051 -0.00753 -0.00709 2.15451 A13 2.14239 -0.00148 0.00069 -0.00508 -0.00436 2.13803 A14 2.13325 -0.01093 -0.00343 -0.00603 -0.00947 2.12378 A15 2.00746 0.01241 0.00272 0.01115 0.01385 2.02132 A16 2.08836 -0.00112 -0.00009 -0.00263 -0.00273 2.08563 A17 2.12275 0.00056 0.00020 0.00327 0.00347 2.12622 A18 2.07207 0.00057 -0.00011 -0.00061 -0.00073 2.07134 A19 2.08600 -0.01132 -0.00626 -0.00301 -0.01266 2.07334 A20 2.04923 0.00157 0.00167 -0.01953 -0.02125 2.02798 A21 2.14777 0.00981 0.00308 0.01913 0.01876 2.16653 A22 2.23708 -0.01015 0.00349 -0.02182 -0.01832 2.21876 A23 2.00706 0.00455 -0.00276 0.00981 0.00706 2.01412 A24 2.03729 0.00561 -0.00063 0.01200 0.01138 2.04867 A25 2.22641 -0.00830 0.00494 -0.02751 -0.02257 2.20384 A26 2.06067 0.00487 -0.00033 0.01134 0.01101 2.07168 A27 1.99374 0.00347 -0.00485 0.01702 0.01216 2.00590 A28 2.14182 0.00050 0.00139 0.00733 -0.01107 2.13075 A29 2.03407 -0.00112 -0.00164 0.01319 -0.00832 2.02575 A30 2.09937 0.00154 0.00028 0.02126 0.00109 2.10046 D1 0.00887 -0.00007 0.00080 -0.00185 -0.00106 0.00781 D2 -3.12018 -0.00035 0.00094 -0.00553 -0.00460 -3.12478 D3 -3.14131 0.00011 0.00038 -0.00059 -0.00021 -3.14152 D4 0.01283 -0.00016 0.00053 -0.00427 -0.00375 0.00908 D5 -0.02077 0.00026 -0.00044 0.00401 0.00358 -0.01720 D6 3.12699 0.00014 -0.00014 -0.00199 -0.00213 3.12486 D7 3.12933 0.00008 -0.00003 0.00277 0.00275 3.13208 D8 -0.00609 -0.00004 0.00027 -0.00322 -0.00296 -0.00905 D9 0.02106 -0.00024 0.00015 -0.00317 -0.00303 0.01803 D10 -3.07660 -0.00087 0.00205 -0.01679 -0.01477 -3.09137 D11 -3.13298 0.00003 0.00000 0.00048 0.00049 -3.13249 D12 0.05255 -0.00060 0.00191 -0.01314 -0.01125 0.04129 D13 -0.03662 0.00023 -0.00131 0.00537 0.00408 -0.03254 D14 -3.08349 -0.00058 0.00039 -0.01469 -0.01436 -3.09785 D15 3.06137 0.00091 -0.00319 0.01899 0.01582 3.07719 D16 0.01450 0.00010 -0.00148 -0.00106 -0.00262 0.01189 D17 0.02457 -0.00008 0.00167 -0.00317 -0.00151 0.02306 D18 -3.13147 -0.00010 0.00005 0.00080 0.00080 -3.13066 D19 3.06736 0.00089 -0.00010 0.01814 0.01804 3.08540 D20 -0.08867 0.00087 -0.00172 0.02211 0.02035 -0.06832 D21 -0.91960 0.00250 -0.00349 0.08682 0.08328 -0.83632 D22 2.15570 0.00293 -0.00114 0.08725 0.08607 2.24177 D23 2.32460 0.00123 -0.00151 0.06399 0.06251 2.38711 D24 -0.88329 0.00166 0.00084 0.06442 0.06530 -0.81799 D25 0.00357 -0.00015 -0.00087 -0.00135 -0.00220 0.00137 D26 3.13917 -0.00003 -0.00116 0.00449 0.00334 -3.14067 D27 -3.12454 0.00004 0.00074 -0.00493 -0.00422 -3.12876 D28 0.01106 0.00016 0.00045 0.00091 0.00132 0.01238 D29 -0.33269 0.00248 0.00902 0.01724 0.02655 -0.30614 D30 2.82949 -0.00050 -0.01115 0.19687 0.18543 3.01492 D31 2.79550 0.00237 0.00749 0.02080 0.02859 2.82409 D32 -0.32551 -0.00061 -0.01267 0.20044 0.18747 -0.13804 D33 -0.20545 0.00243 -0.00783 0.02856 0.02074 -0.18471 D34 3.01475 0.00147 -0.00427 0.01370 0.00941 3.02416 D35 3.00342 0.00205 -0.01017 0.02822 0.01807 3.02149 D36 -0.05956 0.00108 -0.00661 0.01336 0.00674 -0.05283 D37 2.96886 -0.00294 -0.01896 -0.06543 -0.08221 2.88666 D38 -0.30753 0.00495 0.00860 0.28967 0.29611 -0.01142 D39 -0.24879 -0.00193 -0.02220 -0.05118 -0.07122 -0.32001 D40 2.75800 0.00596 0.00536 0.30393 0.30709 3.06510 Item Value Threshold Converged? Maximum Force 0.016371 0.000450 NO RMS Force 0.004174 0.000300 NO Maximum Displacement 0.521068 0.001800 NO RMS Displacement 0.112491 0.001200 NO Predicted change in Energy=-4.772546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050409 -0.060653 -0.125891 2 6 0 -0.032012 -0.183626 1.262541 3 6 0 1.124967 -0.200085 2.039834 4 6 0 2.399478 -0.073363 1.463529 5 6 0 2.446750 0.030099 0.056137 6 6 0 1.299398 0.036377 -0.732420 7 1 0 1.407769 0.117741 -1.807865 8 7 0 3.730039 0.154378 -0.671814 9 8 0 4.754776 0.499125 -0.035480 10 8 0 3.665513 0.098381 -1.904660 11 6 0 3.604231 -0.151143 2.315172 12 6 0 3.823126 0.497399 3.473679 13 6 0 3.003670 1.586069 4.030552 14 8 0 3.106534 1.945907 5.192905 15 1 0 2.132873 1.898507 3.423584 16 1 0 4.714736 0.255709 4.046888 17 1 0 4.363358 -0.853914 1.985128 18 1 0 1.050700 -0.343017 3.112251 19 1 0 -0.999980 -0.275870 1.746408 20 1 0 -0.848711 -0.047442 -0.734057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396301 0.000000 3 C 2.421669 1.393935 0.000000 4 C 2.836290 2.442273 1.404481 0.000000 5 C 2.404957 2.765022 2.394817 1.411981 0.000000 6 C 1.391856 2.408510 2.787783 2.458538 1.392220 7 H 2.168707 3.404583 3.871147 3.423745 2.135806 8 N 3.726116 4.243701 3.776914 2.526251 1.480604 9 O 4.738417 5.006431 4.239262 2.849947 2.356982 10 O 4.032157 4.876718 4.701329 3.602365 2.309712 11 C 4.312380 3.785677 2.494986 1.477422 2.544770 12 C 5.244208 4.496111 3.134080 2.528487 3.713809 13 C 5.358121 4.473150 3.268460 3.115826 4.304321 14 O 6.454128 5.461973 4.298110 4.299492 5.521959 15 H 4.557821 3.700286 2.708270 2.793057 3.863828 16 H 6.266427 5.520618 4.137929 3.484602 4.595733 17 H 4.866949 4.504519 3.304189 2.176729 2.859348 18 H 3.400863 2.149209 1.084446 2.147138 3.380533 19 H 2.157577 1.086094 2.146449 3.417213 3.851049 20 H 1.085568 2.161468 3.407811 3.921835 3.389761 6 7 8 9 10 6 C 0.000000 7 H 1.083950 0.000000 8 N 2.434258 2.585516 0.000000 9 O 3.555208 3.806477 1.254535 0.000000 10 O 2.641305 2.259901 1.235803 2.200210 0.000000 11 C 3.825603 4.679336 3.005205 2.696696 4.227647 12 C 4.926765 5.820035 4.160702 3.630726 5.395423 13 C 5.290746 6.228162 4.968863 4.558557 6.154510 14 O 6.482401 7.432280 6.163868 5.669735 7.355355 15 H 4.629749 5.573595 4.729186 4.560457 5.829204 16 H 5.878301 6.725564 4.821415 4.089815 6.045374 17 H 4.191126 4.905754 2.911544 2.463084 4.065010 18 H 3.871341 4.954527 4.663197 4.933315 5.674634 19 H 3.395471 4.311037 5.329727 6.073958 5.936092 20 H 2.149744 2.504407 4.583618 5.673255 4.665812 11 12 13 14 15 11 C 0.000000 12 C 1.345608 0.000000 13 C 2.514181 1.472011 0.000000 14 O 3.595368 2.359538 1.221118 0.000000 15 H 2.755818 2.196034 1.106488 2.020089 0.000000 16 H 2.097043 1.087176 2.167457 2.599315 3.123029 17 H 1.085859 2.081750 3.462084 4.439419 3.823616 18 H 2.681916 2.919465 2.894606 3.714129 2.508477 19 H 4.640885 5.181097 4.971252 5.803283 4.166006 20 H 5.397892 6.310939 6.341191 7.399073 5.473805 16 17 18 19 20 16 H 0.000000 17 H 2.367612 0.000000 18 H 3.828470 3.536259 0.000000 19 H 6.183265 5.399678 2.464817 0.000000 20 H 7.341749 5.933804 4.299908 2.495549 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774913 2.284778 -0.233836 2 6 0 -0.475680 2.605839 0.164374 3 6 0 0.430635 1.599525 0.494494 4 6 0 0.080752 0.241437 0.418702 5 6 0 -1.246061 -0.046335 0.030828 6 6 0 -2.164203 0.949673 -0.290513 7 1 0 -3.167519 0.658633 -0.579651 8 7 0 -1.741473 -1.437720 -0.073103 9 8 0 -0.907607 -2.372639 -0.139822 10 8 0 -2.951656 -1.571513 -0.284682 11 6 0 1.051492 -0.793569 0.830042 12 6 0 2.345653 -0.881334 0.472125 13 6 0 3.015278 -0.091700 -0.574249 14 8 0 4.231644 -0.036770 -0.666809 15 1 0 2.379949 0.632816 -1.118075 16 1 0 2.967351 -1.638731 0.943075 17 1 0 0.679568 -1.524366 1.541870 18 1 0 1.421823 1.862600 0.847144 19 1 0 -0.164530 3.644480 0.227701 20 1 0 -2.483103 3.066097 -0.491646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1749257 0.5891498 0.4160048 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 728.1314589401 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999673 -0.011838 -0.001531 0.022598 Ang= -2.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.456920655 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231279 0.000165673 0.000880324 2 6 -0.000705062 0.000050081 -0.000265868 3 6 -0.001216158 0.001025920 -0.000853911 4 6 0.003613273 0.001346653 -0.001513649 5 6 0.005475372 -0.006083247 0.001331050 6 6 -0.002605912 -0.001074686 -0.000800312 7 1 -0.000715082 0.000091315 0.001482890 8 7 0.008301586 0.030751152 0.001355998 9 8 -0.021136285 -0.016703203 -0.011012975 10 8 0.008095756 -0.007751311 0.009187954 11 6 -0.000123651 -0.003193142 -0.002897336 12 6 0.006707380 0.007639971 -0.002105873 13 6 -0.017020225 -0.022690933 0.014228186 14 8 0.005925565 0.008267472 -0.005119572 15 1 0.004389529 0.008337910 -0.004754604 16 1 0.000071287 0.000417171 0.000550627 17 1 0.000340719 -0.000689011 -0.000007005 18 1 0.000411941 0.000227914 0.000378608 19 1 -0.000112576 -0.000119989 -0.000125747 20 1 0.000071265 -0.000015710 0.000061214 ------------------------------------------------------------------- Cartesian Forces: Max 0.030751152 RMS 0.007693429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027441140 RMS 0.004781294 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 5 8 7 DE= 2.40D-03 DEPred=-4.77D-03 R=-5.04D-01 Trust test=-5.04D-01 RLast= 5.47D-01 DXMaxT set to 1.06D-01 ITU= -1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00235 0.00284 0.01154 0.01321 Eigenvalues --- 0.01621 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01784 0.01808 0.02748 Eigenvalues --- 0.04783 0.09268 0.14670 0.15765 0.15984 Eigenvalues --- 0.15996 0.16001 0.16002 0.16028 0.16201 Eigenvalues --- 0.21367 0.21985 0.22042 0.22444 0.23308 Eigenvalues --- 0.24370 0.24863 0.26051 0.27021 0.28589 Eigenvalues --- 0.30368 0.34020 0.34649 0.34779 0.34789 Eigenvalues --- 0.34813 0.34813 0.34821 0.37278 0.38188 Eigenvalues --- 0.39506 0.41674 0.41722 0.41792 0.46257 Eigenvalues --- 0.62780 0.70638 0.77675 1.19963 RFO step: Lambda=-1.12161957D-02 EMin= 1.98977118D-03 Quartic linear search produced a step of -0.61771. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.05472623 RMS(Int)= 0.00326337 Iteration 2 RMS(Cart)= 0.00364282 RMS(Int)= 0.00051108 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00051099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 -0.00082 -0.00080 0.00270 0.00191 2.64054 R2 2.63023 0.00012 -0.00292 0.00929 0.00638 2.63660 R3 2.05143 -0.00009 -0.00003 0.00059 0.00056 2.05199 R4 2.63416 0.00008 0.00151 0.00409 0.00560 2.63975 R5 2.05242 0.00005 -0.00005 0.00065 0.00060 2.05302 R6 2.65408 0.00099 0.00392 0.00207 0.00599 2.66007 R7 2.04931 0.00032 -0.00170 0.00185 0.00014 2.04945 R8 2.66826 -0.00176 0.00367 -0.01509 -0.01143 2.65682 R9 2.79192 0.00028 0.01744 -0.00749 0.00995 2.80187 R10 2.63092 0.00238 -0.00149 0.00715 0.00565 2.63657 R11 2.79794 -0.00335 -0.01253 0.01439 0.00186 2.79979 R12 2.04837 -0.00154 0.00129 -0.00332 -0.00203 2.04634 R13 2.37073 -0.02744 -0.03947 0.01424 -0.02524 2.34549 R14 2.33533 -0.00924 -0.01256 0.01520 0.00263 2.33796 R15 2.54283 0.00337 0.00578 -0.00122 0.00456 2.54739 R16 2.05198 0.00069 0.00156 0.00521 0.00677 2.05875 R17 2.78170 0.00088 0.00895 0.00085 0.00981 2.79150 R18 2.05446 0.00026 0.00141 0.00006 0.00148 2.05594 R19 2.30758 -0.00194 -0.00391 0.00414 0.00024 2.30781 R20 2.09096 0.00151 0.00051 0.00336 0.00388 2.09483 A1 2.08567 0.00036 -0.00088 0.00156 0.00068 2.08635 A2 2.10511 -0.00019 0.00136 -0.00208 -0.00072 2.10439 A3 2.09238 -0.00017 -0.00049 0.00056 0.00006 2.09244 A4 2.10195 -0.00055 -0.00001 -0.00231 -0.00232 2.09963 A5 2.09797 0.00012 -0.00021 0.00160 0.00138 2.09934 A6 2.08324 0.00043 0.00020 0.00078 0.00097 2.08420 A7 2.12154 0.00073 0.00254 -0.00347 -0.00092 2.12062 A8 2.08996 0.00009 -0.00296 0.00827 0.00531 2.09527 A9 2.07125 -0.00083 0.00018 -0.00435 -0.00417 2.06708 A10 2.03308 -0.00013 -0.00612 0.00904 0.00291 2.03599 A11 2.09289 -0.00009 0.00081 0.00728 0.00810 2.10100 A12 2.15451 0.00024 0.00438 -0.01451 -0.01013 2.14438 A13 2.13803 -0.00033 0.00269 -0.00132 0.00137 2.13940 A14 2.12378 -0.00697 0.00585 -0.04901 -0.04315 2.08063 A15 2.02132 0.00730 -0.00856 0.05032 0.04177 2.06309 A16 2.08563 -0.00008 0.00168 -0.00326 -0.00158 2.08405 A17 2.12622 -0.00053 -0.00214 0.00350 0.00137 2.12758 A18 2.07134 0.00061 0.00045 -0.00024 0.00021 2.07155 A19 2.07334 -0.00592 0.00782 -0.03211 -0.02697 2.04637 A20 2.02798 0.01245 0.01312 0.01302 0.02347 2.05145 A21 2.16653 -0.00303 -0.01159 0.03310 0.01883 2.18536 A22 2.21876 -0.00281 0.01132 -0.02411 -0.01279 2.20597 A23 2.01412 0.00149 -0.00436 0.01289 0.00852 2.02264 A24 2.04867 0.00133 -0.00703 0.01133 0.00430 2.05297 A25 2.20384 -0.00131 0.01394 -0.02459 -0.01067 2.19317 A26 2.07168 0.00128 -0.00680 0.01407 0.00726 2.07894 A27 2.00590 0.00006 -0.00751 0.01156 0.00403 2.00993 A28 2.13075 0.00403 0.00684 0.00610 0.01213 2.14288 A29 2.02575 0.00176 0.00514 -0.00213 0.00220 2.02795 A30 2.10046 -0.00121 -0.00067 0.01164 0.01016 2.11061 D1 0.00781 -0.00005 0.00065 -0.00195 -0.00130 0.00651 D2 -3.12478 -0.00004 0.00284 -0.01019 -0.00736 -3.13214 D3 -3.14152 0.00004 0.00013 0.00345 0.00359 -3.13793 D4 0.00908 0.00004 0.00232 -0.00478 -0.00247 0.00661 D5 -0.01720 0.00001 -0.00221 0.00623 0.00403 -0.01316 D6 3.12486 0.00027 0.00132 0.00202 0.00334 3.12820 D7 3.13208 -0.00008 -0.00170 0.00087 -0.00082 3.13126 D8 -0.00905 0.00018 0.00183 -0.00334 -0.00151 -0.01056 D9 0.01803 -0.00011 0.00187 -0.00546 -0.00359 0.01443 D10 -3.09137 -0.00009 0.00913 -0.02241 -0.01331 -3.10468 D11 -3.13249 -0.00012 -0.00030 0.00271 0.00242 -3.13008 D12 0.04129 -0.00010 0.00695 -0.01424 -0.00730 0.03399 D13 -0.03254 0.00029 -0.00252 0.00779 0.00528 -0.02726 D14 -3.09785 -0.00000 0.00887 -0.01689 -0.00805 -3.10590 D15 3.07719 0.00029 -0.00977 0.02479 0.01502 3.09221 D16 0.01189 -0.00001 0.00162 0.00011 0.00169 0.01357 D17 0.02306 -0.00036 0.00093 -0.00341 -0.00247 0.02059 D18 -3.13066 -0.00044 -0.00050 -0.00297 -0.00341 -3.13407 D19 3.08540 -0.00007 -0.01114 0.02333 0.01212 3.09752 D20 -0.06832 -0.00015 -0.01257 0.02377 0.01117 -0.05714 D21 -0.83632 0.00048 -0.05144 0.05151 0.00008 -0.83624 D22 2.24177 0.00077 -0.05317 0.05410 0.00095 2.24272 D23 2.38711 0.00019 -0.03861 0.02386 -0.01477 2.37235 D24 -0.81799 0.00048 -0.04034 0.02646 -0.01390 -0.83188 D25 0.00137 0.00020 0.00136 -0.00349 -0.00214 -0.00077 D26 -3.14067 -0.00006 -0.00206 0.00060 -0.00147 3.14104 D27 -3.12876 0.00036 0.00261 -0.00328 -0.00066 -3.12942 D28 0.01238 0.00011 -0.00082 0.00081 0.00001 0.01239 D29 -0.30614 0.01031 -0.01640 0.07910 0.06270 -0.24345 D30 3.01492 -0.00963 -0.11454 -0.00573 -0.12027 2.89465 D31 2.82409 0.01019 -0.01766 0.07922 0.06156 2.88565 D32 -0.13804 -0.00975 -0.11580 -0.00560 -0.12140 -0.25944 D33 -0.18471 0.00154 -0.01281 0.03818 0.02537 -0.15933 D34 3.02416 0.00098 -0.00581 0.01791 0.01209 3.03625 D35 3.02149 0.00124 -0.01116 0.03553 0.02437 3.04586 D36 -0.05283 0.00069 -0.00416 0.01526 0.01109 -0.04174 D37 2.88666 0.01058 0.05078 0.06775 0.11851 3.00517 D38 -0.01142 -0.01014 -0.18291 -0.00501 -0.18789 -0.19932 D39 -0.32001 0.01117 0.04399 0.08751 0.13147 -0.18854 D40 3.06510 -0.00956 -0.18970 0.01474 -0.17494 2.89016 Item Value Threshold Converged? Maximum Force 0.027441 0.000450 NO RMS Force 0.004781 0.000300 NO Maximum Displacement 0.238019 0.001800 NO RMS Displacement 0.055339 0.001200 NO Predicted change in Energy=-5.183708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027890 -0.054051 -0.119280 2 6 0 -0.046618 -0.208406 1.267481 3 6 0 1.118568 -0.231785 2.037622 4 6 0 2.390275 -0.085092 1.452196 5 6 0 2.428715 0.051568 0.053451 6 6 0 1.275500 0.068914 -0.731667 7 1 0 1.378308 0.177929 -1.804124 8 7 0 3.738578 0.199885 -0.622834 9 8 0 4.719994 0.461693 0.090474 10 8 0 3.768758 0.049674 -1.850506 11 6 0 3.613188 -0.158929 2.287295 12 6 0 3.827409 0.487325 3.450747 13 6 0 2.962906 1.539447 4.023281 14 8 0 3.128366 1.993332 5.144907 15 1 0 2.180406 1.948279 3.352902 16 1 0 4.730461 0.271352 4.017759 17 1 0 4.383226 -0.848528 1.943236 18 1 0 1.058151 -0.386117 3.109404 19 1 0 -1.011275 -0.314043 1.755917 20 1 0 -0.875181 -0.031868 -0.721838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397312 0.000000 3 C 2.423509 1.396898 0.000000 4 C 2.837492 2.446993 1.407650 0.000000 5 C 2.409347 2.769247 2.394516 1.405931 0.000000 6 C 1.395230 2.412777 2.789983 2.456766 1.395212 7 H 2.171668 3.407994 3.872253 3.420070 2.137734 8 N 3.753299 4.250612 3.758832 2.490961 1.481587 9 O 4.725021 4.955297 4.152416 2.753335 2.327989 10 O 4.123347 4.934120 4.713837 3.581371 2.328255 11 C 4.319371 3.799559 2.508141 1.482687 2.537193 12 C 5.241615 4.500976 3.138767 2.527295 3.699709 13 C 5.321125 4.439218 3.237543 3.094755 4.273019 14 O 6.443322 5.473812 4.318061 4.301248 5.493896 15 H 4.549582 3.736296 2.758648 2.791294 3.813863 16 H 6.271775 5.533054 4.149682 3.490793 4.589344 17 H 4.884068 4.526580 3.323744 2.189934 2.863839 18 H 3.405306 2.155175 1.084521 2.147442 3.377701 19 H 2.159588 1.086412 2.149967 3.422748 3.855592 20 H 1.085866 2.162191 3.410223 3.923322 3.394667 6 7 8 9 10 6 C 0.000000 7 H 1.082875 0.000000 8 N 2.468958 2.639470 0.000000 9 O 3.562967 3.851869 1.241181 0.000000 10 O 2.732857 2.394338 1.237195 2.200458 0.000000 11 C 3.825027 4.674171 2.934847 2.536969 4.145976 12 C 4.917305 5.805816 4.084676 3.476895 5.319611 13 C 5.255410 6.190584 4.897191 4.440257 6.113117 14 O 6.455278 7.392390 6.070886 5.516021 7.288602 15 H 4.586346 5.511118 4.614246 4.393504 5.762206 16 H 5.876630 6.718630 4.745951 3.931909 5.950677 17 H 4.201758 4.911808 2.845954 2.294083 3.946748 18 H 3.874031 4.956149 4.632244 4.820976 5.669040 19 H 3.400598 4.315789 5.337010 6.018547 5.998941 20 H 2.153063 2.508699 4.620637 5.675336 4.779823 11 12 13 14 15 11 C 0.000000 12 C 1.348019 0.000000 13 C 2.514158 1.477201 0.000000 14 O 3.610156 2.372109 1.221243 0.000000 15 H 2.762011 2.203765 1.108539 2.027792 0.000000 16 H 2.104268 1.087957 2.175396 2.608139 3.123604 17 H 1.089441 2.089503 3.470781 4.461114 3.829060 18 H 2.693639 2.923732 2.858506 3.753777 2.601567 19 H 4.657476 5.189172 4.936646 5.826308 4.225552 20 H 5.405228 6.308279 6.302071 7.385697 5.464531 16 17 18 19 20 16 H 0.000000 17 H 2.382929 0.000000 18 H 3.839692 3.553856 0.000000 19 H 6.198883 5.424150 2.473792 0.000000 20 H 7.347037 5.951504 4.306005 2.497481 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810433 2.281872 -0.243721 2 6 0 -0.525892 2.613758 0.194786 3 6 0 0.385693 1.609806 0.530069 4 6 0 0.051236 0.246714 0.422376 5 6 0 -1.254433 -0.050373 -0.006121 6 6 0 -2.179987 0.939730 -0.337277 7 1 0 -3.168929 0.639683 -0.660672 8 7 0 -1.669967 -1.467078 -0.130129 9 8 0 -0.774422 -2.326128 -0.106420 10 8 0 -2.879501 -1.700475 -0.245049 11 6 0 1.022227 -0.797883 0.827781 12 6 0 2.322985 -0.859240 0.479330 13 6 0 2.986665 -0.003497 -0.525338 14 8 0 4.194961 -0.007457 -0.702648 15 1 0 2.319054 0.608909 -1.164174 16 1 0 2.954654 -1.625134 0.924357 17 1 0 0.648158 -1.552648 1.518638 18 1 0 1.369870 1.872182 0.902549 19 1 0 -0.228269 3.655082 0.280564 20 1 0 -2.521444 3.058619 -0.508735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1597645 0.6026145 0.4214819 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 730.1388852350 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.96D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999838 -0.012462 -0.000547 0.012995 Ang= -2.06 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999953 -0.000264 0.001057 -0.009681 Ang= -1.12 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.461319829 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002817923 0.000272800 -0.000361690 2 6 0.002447997 0.000469970 0.000836501 3 6 -0.000377498 0.000814874 -0.002453870 4 6 0.001551570 0.000621675 0.004507160 5 6 0.003692997 -0.000119221 -0.002356857 6 6 0.000702035 -0.000902129 0.000603716 7 1 -0.000291929 0.000207986 -0.000301127 8 7 -0.000945820 0.000425348 -0.001991965 9 8 -0.006974292 -0.001356636 -0.014019347 10 8 0.001849742 0.002446666 0.011862893 11 6 -0.001634194 -0.003972290 0.001870448 12 6 -0.003193965 0.001033542 0.001406109 13 6 0.006722747 0.001828131 0.001890735 14 8 -0.001910848 -0.001812838 -0.003853353 15 1 -0.001670466 -0.001070383 0.000759007 16 1 -0.001003945 0.000141373 0.000547681 17 1 -0.002174153 0.001465318 0.001133544 18 1 -0.000159807 -0.000246334 0.000208783 19 1 0.000162708 -0.000130475 -0.000315480 20 1 0.000389197 -0.000117378 0.000027111 ------------------------------------------------------------------- Cartesian Forces: Max 0.014019347 RMS 0.003140666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016013781 RMS 0.003909545 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 DE= -2.00D-03 DEPred=-5.18D-03 R= 3.85D-01 Trust test= 3.85D-01 RLast= 3.23D-01 DXMaxT set to 1.06D-01 ITU= 0 -1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00239 0.00327 0.01291 0.01324 Eigenvalues --- 0.01733 0.01759 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01778 0.01802 0.01858 0.03086 Eigenvalues --- 0.05322 0.11285 0.14579 0.15796 0.15995 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.17295 Eigenvalues --- 0.21655 0.21998 0.22218 0.22575 0.24089 Eigenvalues --- 0.24430 0.25474 0.25914 0.28473 0.29373 Eigenvalues --- 0.31251 0.34571 0.34679 0.34781 0.34810 Eigenvalues --- 0.34813 0.34820 0.35142 0.35924 0.38127 Eigenvalues --- 0.40481 0.41664 0.41776 0.42806 0.48781 Eigenvalues --- 0.61708 0.70224 0.78139 1.22736 RFO step: Lambda=-2.01113847D-03 EMin= 2.32648217D-03 Quartic linear search produced a step of -0.30362. Iteration 1 RMS(Cart)= 0.06879256 RMS(Int)= 0.00418266 Iteration 2 RMS(Cart)= 0.00485147 RMS(Int)= 0.00007689 Iteration 3 RMS(Cart)= 0.00004546 RMS(Int)= 0.00006503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64054 -0.00217 -0.00097 -0.00566 -0.00664 2.63390 R2 2.63660 -0.00424 -0.00337 -0.00574 -0.00911 2.62749 R3 2.05199 -0.00034 -0.00019 -0.00075 -0.00094 2.05105 R4 2.63975 -0.00341 -0.00096 -0.00614 -0.00710 2.63266 R5 2.05302 -0.00027 -0.00021 -0.00051 -0.00071 2.05231 R6 2.66007 -0.00151 0.00011 -0.00160 -0.00150 2.65857 R7 2.04945 0.00025 -0.00088 -0.00080 -0.00168 2.04776 R8 2.65682 0.00878 0.00527 0.00821 0.01348 2.67031 R9 2.80187 -0.00178 0.00555 -0.00852 -0.00297 2.79890 R10 2.63657 -0.00200 -0.00245 0.00066 -0.00178 2.63479 R11 2.79979 -0.00332 -0.00673 -0.00239 -0.00911 2.79068 R12 2.04634 0.00029 0.00125 -0.00227 -0.00102 2.04532 R13 2.34549 -0.01386 -0.01174 0.00338 -0.00836 2.33713 R14 2.33796 -0.01202 -0.00697 -0.00665 -0.01362 2.32434 R15 2.54739 0.00054 0.00146 0.00716 0.00861 2.55600 R16 2.05875 -0.00282 -0.00129 -0.00436 -0.00565 2.05309 R17 2.79150 -0.00306 0.00142 -0.00865 -0.00723 2.78427 R18 2.05594 -0.00058 0.00025 -0.00133 -0.00108 2.05486 R19 2.30781 -0.00447 -0.00199 -0.00442 -0.00641 2.30140 R20 2.09483 0.00033 -0.00092 0.00051 -0.00041 2.09442 A1 2.08635 0.00051 -0.00064 -0.00049 -0.00113 2.08522 A2 2.10439 -0.00007 0.00089 0.00029 0.00118 2.10557 A3 2.09244 -0.00044 -0.00026 0.00021 -0.00005 2.09239 A4 2.09963 0.00054 0.00070 -0.00068 0.00001 2.09965 A5 2.09934 -0.00047 -0.00052 -0.00030 -0.00082 2.09852 A6 2.08420 -0.00007 -0.00020 0.00097 0.00077 2.08498 A7 2.12062 0.00192 0.00153 0.00693 0.00845 2.12907 A8 2.09527 -0.00113 -0.00307 -0.00470 -0.00777 2.08751 A9 2.06708 -0.00080 0.00135 -0.00232 -0.00096 2.06612 A10 2.03599 -0.00285 -0.00389 -0.00647 -0.01032 2.02567 A11 2.10100 -0.00858 -0.00206 -0.00794 -0.00995 2.09105 A12 2.14438 0.01141 0.00523 0.01449 0.01975 2.16413 A13 2.13940 -0.00174 0.00091 -0.00300 -0.00213 2.13727 A14 2.08063 0.01601 0.01598 0.01778 0.03369 2.11432 A15 2.06309 -0.01427 -0.01689 -0.01499 -0.03192 2.03116 A16 2.08405 0.00163 0.00131 0.00392 0.00523 2.08928 A17 2.12758 -0.00113 -0.00147 -0.00351 -0.00499 2.12259 A18 2.07155 -0.00049 0.00016 -0.00040 -0.00026 2.07129 A19 2.04637 0.00955 0.01203 0.00595 0.01799 2.06437 A20 2.05145 -0.00210 -0.00067 0.00127 0.00061 2.05206 A21 2.18536 -0.00744 -0.01141 -0.00721 -0.01861 2.16675 A22 2.20597 -0.00197 0.00945 0.01368 0.02313 2.22910 A23 2.02264 0.00097 -0.00473 -0.00788 -0.01262 2.01003 A24 2.05297 0.00097 -0.00476 -0.00572 -0.01048 2.04249 A25 2.19317 -0.00000 0.01009 0.01687 0.02698 2.22015 A26 2.07894 0.00075 -0.00555 -0.00312 -0.00866 2.07028 A27 2.00993 -0.00076 -0.00492 -0.01379 -0.01869 1.99124 A28 2.14288 0.00115 -0.00032 0.00562 0.00530 2.14818 A29 2.02795 -0.00007 0.00186 0.00095 0.00281 2.03076 A30 2.11061 -0.00092 -0.00341 -0.00320 -0.00662 2.10400 D1 0.00651 -0.00017 0.00072 -0.00390 -0.00317 0.00334 D2 -3.13214 0.00007 0.00363 -0.00061 0.00303 -3.12910 D3 -3.13793 -0.00013 -0.00103 -0.00042 -0.00148 -3.13941 D4 0.00661 0.00011 0.00189 0.00287 0.00472 0.01133 D5 -0.01316 0.00001 -0.00231 0.00432 0.00195 -0.01121 D6 3.12820 0.00029 -0.00037 0.01117 0.01069 3.13889 D7 3.13126 -0.00003 -0.00059 0.00087 0.00027 3.13153 D8 -0.01056 0.00025 0.00136 0.00771 0.00901 -0.00155 D9 0.01443 0.00004 0.00201 -0.00227 -0.00024 0.01419 D10 -3.10468 0.00030 0.00853 0.00294 0.01144 -3.09324 D11 -3.13008 -0.00019 -0.00088 -0.00553 -0.00640 -3.13648 D12 0.03399 0.00006 0.00563 -0.00032 0.00528 0.03927 D13 -0.02726 0.00034 -0.00284 0.00778 0.00488 -0.02238 D14 -3.10590 0.00019 0.00680 0.00570 0.01241 -3.09349 D15 3.09221 0.00008 -0.00936 0.00263 -0.00675 3.08546 D16 0.01357 -0.00006 0.00028 0.00054 0.00077 0.01435 D17 0.02059 -0.00054 0.00121 -0.00751 -0.00626 0.01433 D18 -3.13407 -0.00083 0.00079 -0.02653 -0.02601 3.12310 D19 3.09752 -0.00119 -0.00916 -0.00627 -0.01537 3.08215 D20 -0.05714 -0.00148 -0.00957 -0.02530 -0.03512 -0.09227 D21 -0.83624 -0.00038 -0.02531 0.03340 0.00812 -0.82812 D22 2.24272 -0.00073 -0.02642 0.03463 0.00823 2.25095 D23 2.37235 0.00006 -0.01450 0.03203 0.01750 2.38985 D24 -0.83188 -0.00029 -0.01561 0.03325 0.01762 -0.81426 D25 -0.00077 0.00034 0.00132 0.00148 0.00286 0.00208 D26 3.14104 0.00007 -0.00057 -0.00515 -0.00562 3.13542 D27 -3.12942 0.00041 0.00148 0.02009 0.02127 -3.10815 D28 0.01239 0.00014 -0.00040 0.01346 0.01279 0.02518 D29 -0.24345 -0.00155 -0.02710 0.11131 0.08422 -0.15922 D30 2.89465 0.00073 -0.01978 0.11127 0.09150 2.98614 D31 2.88565 -0.00175 -0.02737 0.09319 0.06581 2.95146 D32 -0.25944 0.00053 -0.02006 0.09315 0.07308 -0.18636 D33 -0.15933 -0.00051 -0.01400 -0.00928 -0.02329 -0.18262 D34 3.03625 -0.00036 -0.00653 -0.00789 -0.01441 3.02184 D35 3.04586 -0.00015 -0.01289 -0.01047 -0.02337 3.02249 D36 -0.04174 -0.00000 -0.00541 -0.00909 -0.01449 -0.05623 D37 3.00517 -0.00094 -0.01102 0.18605 0.17502 -3.10300 D38 -0.19932 0.00201 -0.03286 0.24679 0.21392 0.01461 D39 -0.18854 -0.00104 -0.01829 0.18496 0.16668 -0.02186 D40 2.89016 0.00191 -0.04013 0.24570 0.20559 3.09575 Item Value Threshold Converged? Maximum Force 0.016014 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.295361 0.001800 NO RMS Displacement 0.070184 0.001200 NO Predicted change in Energy=-1.379853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040755 -0.076973 -0.143366 2 6 0 -0.044039 -0.205193 1.241931 3 6 0 1.112101 -0.213040 2.019184 4 6 0 2.392362 -0.077194 1.451977 5 6 0 2.438623 0.039502 0.044496 6 6 0 1.289096 0.039117 -0.744538 7 1 0 1.395329 0.137913 -1.817107 8 7 0 3.721946 0.210610 -0.665882 9 8 0 4.739389 0.421489 0.004872 10 8 0 3.707279 0.137496 -1.893606 11 6 0 3.592545 -0.153404 2.316529 12 6 0 3.807761 0.481446 3.491310 13 6 0 2.995246 1.558164 4.084040 14 8 0 3.281309 2.105970 5.133438 15 1 0 2.101681 1.873558 3.509200 16 1 0 4.698885 0.232171 4.062416 17 1 0 4.359797 -0.846001 1.981855 18 1 0 1.036091 -0.358517 3.090311 19 1 0 -1.012043 -0.308363 1.723383 20 1 0 -0.856490 -0.068173 -0.754023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393799 0.000000 3 C 2.417213 1.393141 0.000000 4 C 2.841684 2.448785 1.406857 0.000000 5 C 2.408034 2.767189 2.392244 1.413067 0.000000 6 C 1.390409 2.404785 2.780839 2.460772 1.394270 7 H 2.163898 3.398118 3.862708 3.424507 2.136285 8 N 3.729195 4.242085 3.768336 2.517132 1.476765 9 O 4.727324 4.980384 4.197297 2.802023 2.332597 10 O 4.068505 4.901164 4.708264 3.601114 2.318476 11 C 4.321126 3.792385 2.498914 1.481114 2.555559 12 C 5.264317 4.513041 3.148976 2.544467 3.735020 13 C 5.410513 4.519322 3.308630 3.156838 4.351331 14 O 6.565904 5.616337 4.447679 4.371452 5.556774 15 H 4.625281 3.750444 2.748328 2.849930 3.934650 16 H 6.283498 5.535499 4.151871 3.497163 4.614064 17 H 4.874637 4.511307 3.309013 2.177760 2.868516 18 H 3.395088 2.146322 1.083629 2.145402 3.376759 19 H 2.155615 1.086035 2.146758 3.423021 3.853150 20 H 1.085370 2.159324 3.403970 3.927028 3.392196 6 7 8 9 10 6 C 0.000000 7 H 1.082336 0.000000 8 N 2.440155 2.596873 0.000000 9 O 3.551386 3.818737 1.236758 0.000000 10 O 2.679113 2.313215 1.229986 2.179477 0.000000 11 C 3.835762 4.690369 3.007329 2.643768 4.221732 12 C 4.947902 5.840987 4.166889 3.609262 5.396824 13 C 5.341687 6.276972 4.990567 4.579703 6.185268 14 O 6.541513 7.465939 6.117080 5.591571 7.309972 15 H 4.703164 5.646321 4.777235 4.620209 5.897641 16 H 5.896672 6.744713 4.828217 4.062160 6.038745 17 H 4.200697 4.918157 2.921266 2.378883 4.051203 18 H 3.863701 4.945527 4.652602 4.882904 5.676327 19 H 3.392140 4.304610 5.328093 6.046894 5.962666 20 H 2.148287 2.498661 4.587762 5.668293 4.708389 11 12 13 14 15 11 C 0.000000 12 C 1.352576 0.000000 13 C 2.531863 1.473375 0.000000 14 O 3.624447 2.369138 1.217850 0.000000 15 H 2.784550 2.202046 1.108320 2.020814 0.000000 16 H 2.102565 1.087383 2.158961 2.582195 3.121805 17 H 1.086450 2.084541 3.472923 4.450814 3.850698 18 H 2.678855 2.923781 2.915382 3.910124 2.508607 19 H 4.645219 5.194215 5.011486 5.990856 4.200619 20 H 5.406428 6.330890 6.394349 7.517345 5.540412 16 17 18 19 20 16 H 0.000000 17 H 2.367735 0.000000 18 H 3.835357 3.537419 0.000000 19 H 6.194994 5.404861 2.462897 0.000000 20 H 7.358701 5.941354 4.294771 2.493877 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875707 2.238049 -0.245373 2 6 0 -0.596446 2.608744 0.165421 3 6 0 0.343368 1.636598 0.500869 4 6 0 0.053395 0.262051 0.424824 5 6 0 -1.256435 -0.074377 0.015044 6 6 0 -2.208332 0.889761 -0.314072 7 1 0 -3.191945 0.563216 -0.626040 8 7 0 -1.674364 -1.483777 -0.125524 9 8 0 -0.808170 -2.362742 -0.043684 10 8 0 -2.867962 -1.706866 -0.321536 11 6 0 1.067973 -0.729144 0.851278 12 6 0 2.379020 -0.765854 0.520716 13 6 0 3.062156 0.041736 -0.504933 14 8 0 4.244807 -0.080716 -0.768562 15 1 0 2.434107 0.768698 -1.057612 16 1 0 3.018805 -1.497495 1.008342 17 1 0 0.715120 -1.477916 1.554988 18 1 0 1.319692 1.937838 0.861840 19 1 0 -0.327034 3.658548 0.234696 20 1 0 -2.611549 2.990759 -0.509933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1606857 0.5850966 0.4143409 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 727.6451835604 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 0.006126 0.000342 -0.005322 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462198474 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399914 0.000068430 -0.000954565 2 6 -0.000281947 -0.000063111 0.001176452 3 6 0.000780597 -0.000009919 0.000149836 4 6 0.000976211 0.002279788 0.000075811 5 6 0.001634730 0.000547645 0.000633174 6 6 0.000357838 -0.000064160 -0.000050084 7 1 0.000122999 0.000131729 -0.000142281 8 7 0.003410946 0.000569218 0.002382315 9 8 -0.005382655 -0.001044595 -0.002897237 10 8 0.000445257 0.000109702 0.000749040 11 6 -0.000943643 -0.001160743 0.002611849 12 6 -0.000961836 -0.001842230 -0.000783090 13 6 -0.001198991 -0.000594146 -0.003469656 14 8 0.000419491 -0.000879828 0.001138038 15 1 -0.000199396 0.000631093 -0.000770472 16 1 0.000922287 0.000849858 -0.000714393 17 1 0.000072526 0.000627518 -0.000083111 18 1 0.000288938 0.000019606 0.000988488 19 1 -0.000032221 -0.000000152 0.000071577 20 1 -0.000031217 -0.000175705 -0.000111691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005382655 RMS 0.001319430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177501 RMS 0.001344999 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -8.79D-04 DEPred=-1.38D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.7838D-01 1.2865D+00 Trust test= 6.37D-01 RLast= 4.29D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00291 0.00503 0.01293 0.01327 Eigenvalues --- 0.01733 0.01743 0.01764 0.01765 0.01765 Eigenvalues --- 0.01766 0.01773 0.01839 0.01857 0.03092 Eigenvalues --- 0.05960 0.10932 0.14539 0.15842 0.15974 Eigenvalues --- 0.15999 0.16001 0.16005 0.16009 0.17697 Eigenvalues --- 0.21642 0.21990 0.22221 0.22502 0.24025 Eigenvalues --- 0.24432 0.24805 0.25658 0.28406 0.29311 Eigenvalues --- 0.30964 0.34381 0.34643 0.34791 0.34810 Eigenvalues --- 0.34813 0.34820 0.35086 0.35562 0.38109 Eigenvalues --- 0.40736 0.41658 0.41781 0.42496 0.47026 Eigenvalues --- 0.63050 0.70723 0.77885 1.00880 RFO step: Lambda=-1.16439883D-03 EMin= 2.20373179D-03 Quartic linear search produced a step of -0.25925. Iteration 1 RMS(Cart)= 0.10733503 RMS(Int)= 0.00496991 Iteration 2 RMS(Cart)= 0.00768458 RMS(Int)= 0.00003865 Iteration 3 RMS(Cart)= 0.00003561 RMS(Int)= 0.00003127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63390 0.00145 0.00172 0.00559 0.00731 2.64121 R2 2.62749 0.00077 0.00236 0.00357 0.00593 2.63343 R3 2.05105 0.00009 0.00024 0.00055 0.00080 2.05185 R4 2.63266 0.00018 0.00184 0.00123 0.00307 2.63573 R5 2.05231 0.00006 0.00018 0.00054 0.00073 2.05304 R6 2.65857 -0.00052 0.00039 -0.00089 -0.00050 2.65807 R7 2.04776 0.00095 0.00044 0.00476 0.00519 2.05296 R8 2.67031 -0.00104 -0.00350 0.00781 0.00431 2.67462 R9 2.79890 -0.00262 0.00077 -0.00741 -0.00664 2.79226 R10 2.63479 0.00005 0.00046 0.00413 0.00459 2.63938 R11 2.79068 -0.00148 0.00236 0.00015 0.00251 2.79319 R12 2.04532 0.00017 0.00026 0.00114 0.00140 2.04672 R13 2.33713 -0.00618 0.00217 -0.00797 -0.00581 2.33133 R14 2.32434 -0.00076 0.00353 -0.00109 0.00244 2.32678 R15 2.55600 -0.00502 -0.00223 -0.01655 -0.01878 2.53722 R16 2.05309 -0.00032 0.00147 -0.00413 -0.00267 2.05043 R17 2.78427 -0.00132 0.00187 -0.00045 0.00143 2.78570 R18 2.05486 0.00019 0.00028 -0.00030 -0.00002 2.05483 R19 2.30140 0.00068 0.00166 0.00777 0.00943 2.31083 R20 2.09442 0.00074 0.00011 0.00007 0.00018 2.09460 A1 2.08522 -0.00012 0.00029 0.00115 0.00144 2.08666 A2 2.10557 0.00012 -0.00031 -0.00108 -0.00138 2.10419 A3 2.09239 0.00000 0.00001 -0.00007 -0.00006 2.09234 A4 2.09965 -0.00037 -0.00000 -0.00166 -0.00167 2.09798 A5 2.09852 0.00024 0.00021 -0.00044 -0.00023 2.09830 A6 2.08498 0.00013 -0.00020 0.00204 0.00184 2.08681 A7 2.12907 -0.00029 -0.00219 -0.00083 -0.00302 2.12605 A8 2.08751 0.00052 0.00201 0.00150 0.00351 2.09102 A9 2.06612 -0.00023 0.00025 -0.00088 -0.00062 2.06550 A10 2.02567 0.00110 0.00268 0.00685 0.00952 2.03519 A11 2.09105 -0.00221 0.00258 -0.02410 -0.02152 2.06953 A12 2.16413 0.00111 -0.00512 0.01666 0.01154 2.17567 A13 2.13727 -0.00022 0.00055 -0.00825 -0.00769 2.12958 A14 2.11432 -0.00028 -0.00873 0.02006 0.01134 2.12566 A15 2.03116 0.00051 0.00828 -0.01201 -0.00372 2.02744 A16 2.08928 -0.00010 -0.00135 0.00288 0.00152 2.09080 A17 2.12259 0.00017 0.00129 -0.00409 -0.00279 2.11980 A18 2.07129 -0.00007 0.00007 0.00119 0.00126 2.07255 A19 2.06437 -0.00119 -0.00467 0.01193 0.00722 2.07159 A20 2.05206 0.00111 -0.00016 0.00508 0.00487 2.05693 A21 2.16675 0.00008 0.00482 -0.01696 -0.01218 2.15457 A22 2.22910 -0.00499 -0.00600 -0.04100 -0.04707 2.18203 A23 2.01003 0.00262 0.00327 0.02354 0.02674 2.03677 A24 2.04249 0.00239 0.00272 0.01864 0.02129 2.06378 A25 2.22015 -0.00422 -0.00699 -0.03524 -0.04229 2.17785 A26 2.07028 0.00197 0.00224 0.01395 0.01613 2.08641 A27 1.99124 0.00223 0.00485 0.02017 0.02495 2.01620 A28 2.14818 -0.00139 -0.00137 -0.00557 -0.00705 2.14113 A29 2.03076 0.00062 -0.00073 0.00770 0.00687 2.03763 A30 2.10400 0.00078 0.00172 -0.00261 -0.00100 2.10300 D1 0.00334 -0.00008 0.00082 -0.00568 -0.00485 -0.00151 D2 -3.12910 -0.00006 -0.00079 0.00172 0.00094 -3.12816 D3 -3.13941 -0.00009 0.00038 -0.00667 -0.00627 3.13750 D4 0.01133 -0.00006 -0.00122 0.00073 -0.00049 0.01085 D5 -0.01121 0.00010 -0.00051 0.00610 0.00561 -0.00561 D6 3.13889 0.00007 -0.00277 0.00922 0.00646 -3.13783 D7 3.13153 0.00011 -0.00007 0.00708 0.00702 3.13855 D8 -0.00155 0.00008 -0.00234 0.01020 0.00788 0.00632 D9 0.01419 -0.00004 0.00006 -0.00080 -0.00073 0.01346 D10 -3.09324 -0.00001 -0.00297 0.00656 0.00361 -3.08963 D11 -3.13648 -0.00006 0.00166 -0.00815 -0.00649 3.14021 D12 0.03927 -0.00004 -0.00137 -0.00079 -0.00215 0.03712 D13 -0.02238 0.00010 -0.00126 0.00635 0.00509 -0.01729 D14 -3.09349 0.00009 -0.00322 0.01435 0.01113 -3.08236 D15 3.08546 0.00010 0.00175 -0.00088 0.00089 3.08635 D16 0.01435 0.00008 -0.00020 0.00712 0.00693 0.02127 D17 0.01433 -0.00009 0.00162 -0.00594 -0.00432 0.01001 D18 3.12310 0.00002 0.00674 -0.01361 -0.00679 3.11631 D19 3.08215 -0.00021 0.00398 -0.01617 -0.01225 3.06990 D20 -0.09227 -0.00011 0.00911 -0.02384 -0.01472 -0.10699 D21 -0.82812 -0.00025 -0.00210 -0.12177 -0.12387 -0.95199 D22 2.25095 0.00025 -0.00213 -0.09747 -0.09958 2.15137 D23 2.38985 -0.00025 -0.00454 -0.11249 -0.11706 2.27279 D24 -0.81426 0.00025 -0.00457 -0.08819 -0.09277 -0.90703 D25 0.00208 -0.00001 -0.00074 -0.00014 -0.00091 0.00117 D26 3.13542 0.00002 0.00146 -0.00320 -0.00177 3.13365 D27 -3.10815 -0.00010 -0.00551 0.00662 0.00115 -3.10700 D28 0.02518 -0.00007 -0.00332 0.00356 0.00030 0.02548 D29 -0.15922 -0.00008 -0.02183 0.03488 0.01305 -0.14617 D30 2.98614 -0.00005 -0.02372 0.01913 -0.00459 2.98156 D31 2.95146 0.00001 -0.01706 0.02768 0.01062 2.96208 D32 -0.18636 0.00004 -0.01895 0.01193 -0.00702 -0.19338 D33 -0.18262 0.00006 0.00604 0.01195 0.01800 -0.16463 D34 3.02184 0.00059 0.00374 0.03429 0.03800 3.05984 D35 3.02249 -0.00045 0.00606 -0.01284 -0.00676 3.01574 D36 -0.05623 0.00009 0.00376 0.00950 0.01324 -0.04298 D37 -3.10300 -0.00065 -0.04537 -0.07958 -0.12494 3.05524 D38 0.01461 -0.00040 -0.05546 -0.10287 -0.15831 -0.14370 D39 -0.02186 -0.00116 -0.04321 -0.10115 -0.14438 -0.16624 D40 3.09575 -0.00091 -0.05330 -0.12443 -0.17774 2.91800 Item Value Threshold Converged? Maximum Force 0.006178 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.567602 0.001800 NO RMS Displacement 0.108184 0.001200 NO Predicted change in Energy=-7.633828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045295 -0.052293 -0.100686 2 6 0 -0.034504 -0.237207 1.282394 3 6 0 1.127263 -0.277540 2.053139 4 6 0 2.402542 -0.120205 1.480943 5 6 0 2.449977 0.059936 0.077905 6 6 0 1.293064 0.093267 -0.703897 7 1 0 1.390469 0.241536 -1.772349 8 7 0 3.726456 0.267534 -0.637819 9 8 0 4.754469 0.439359 0.022216 10 8 0 3.706206 0.244289 -1.868711 11 6 0 3.588986 -0.251034 2.351879 12 6 0 3.797626 0.446912 3.479716 13 6 0 2.979562 1.589497 3.925056 14 8 0 3.149044 2.142759 5.002329 15 1 0 2.225067 1.972060 3.208838 16 1 0 4.666786 0.225244 4.094369 17 1 0 4.324430 -0.995529 2.065250 18 1 0 1.060923 -0.469906 3.120290 19 1 0 -1.000863 -0.364331 1.762288 20 1 0 -0.855174 -0.023767 -0.706728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397667 0.000000 3 C 2.420817 1.394767 0.000000 4 C 2.839503 2.447918 1.406592 0.000000 5 C 2.413915 2.777000 2.401044 1.415350 0.000000 6 C 1.393549 2.411846 2.786797 2.459683 1.396701 7 H 2.165707 3.404585 3.869506 3.426230 2.139854 8 N 3.733865 4.252857 3.780763 2.528288 1.478092 9 O 4.736364 4.998004 4.218438 2.823571 2.336182 10 O 4.076290 4.914693 4.722728 3.612834 2.324093 11 C 4.314200 3.778051 2.479925 1.477598 2.562226 12 C 5.210420 4.470063 3.113004 2.502594 3.679433 13 C 5.245188 4.405122 3.228144 3.038046 4.173799 14 O 6.363354 5.443999 4.317774 4.251874 5.392291 15 H 4.449985 3.701041 2.757085 2.719319 3.675534 16 H 6.247695 5.497562 4.116751 3.475073 4.590594 17 H 4.887941 4.493130 3.276818 2.191178 2.928672 18 H 3.403026 2.152201 1.086378 2.147019 3.386194 19 H 2.159279 1.086420 2.149662 3.423729 3.863346 20 H 1.085792 2.162328 3.407539 3.925292 3.398040 6 7 8 9 10 6 C 0.000000 7 H 1.083079 0.000000 8 N 2.440518 2.597050 0.000000 9 O 3.553638 3.817865 1.233686 0.000000 10 O 2.683813 2.317743 1.231277 2.170831 0.000000 11 C 3.837652 4.699506 3.037451 2.694870 4.251172 12 C 4.888815 5.781070 4.122055 3.587466 5.353044 13 C 5.148805 6.066518 4.808874 4.439063 5.992106 14 O 6.340828 7.252826 5.971695 5.502771 7.150231 15 H 4.439369 5.338866 4.467253 4.347598 5.564213 16 H 5.867093 6.719591 4.824895 4.078721 6.039983 17 H 4.247686 4.986544 3.042940 2.533343 4.170779 18 H 3.872397 4.955065 4.666076 4.905824 5.691900 19 H 3.399054 4.310360 5.339223 6.066103 5.975874 20 H 2.151425 2.499769 4.591397 5.675732 4.714684 11 12 13 14 15 11 C 0.000000 12 C 1.342637 0.000000 13 C 2.496766 1.474130 0.000000 14 O 3.598427 2.369579 1.222840 0.000000 15 H 2.745323 2.207350 1.108416 2.024717 0.000000 16 H 2.103513 1.087371 2.176369 2.608600 3.130100 17 H 1.085038 2.087791 3.456865 4.456099 3.810736 18 H 2.651313 2.908485 2.927451 3.837752 2.706709 19 H 4.628949 5.160734 4.933436 5.831389 4.237671 20 H 5.399748 6.276654 6.225853 7.302117 5.366830 16 17 18 19 20 16 H 0.000000 17 H 2.392660 0.000000 18 H 3.799252 3.469851 0.000000 19 H 6.156984 5.371121 2.471088 0.000000 20 H 7.321515 5.954534 4.303084 2.496647 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790172 2.262567 -0.266764 2 6 0 -0.516017 2.616526 0.185689 3 6 0 0.395759 1.628979 0.558236 4 6 0 0.080110 0.260533 0.479349 5 6 0 -1.219343 -0.064975 0.022532 6 6 0 -2.142596 0.916577 -0.344801 7 1 0 -3.120104 0.607615 -0.694201 8 7 0 -1.661189 -1.466722 -0.134415 9 8 0 -0.827905 -2.367900 -0.009935 10 8 0 -2.852393 -1.671558 -0.369193 11 6 0 1.071234 -0.722466 0.963789 12 6 0 2.347423 -0.796258 0.553217 13 6 0 2.910341 -0.043427 -0.582313 14 8 0 4.098679 -0.072095 -0.869315 15 1 0 2.192707 0.518148 -1.213359 16 1 0 3.022179 -1.506584 1.024935 17 1 0 0.739290 -1.409972 1.734799 18 1 0 1.366728 1.912314 0.954666 19 1 0 -0.234149 3.662916 0.262670 20 1 0 -2.505813 3.026710 -0.554661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1344305 0.6092806 0.4300163 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 730.4265750851 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.99D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 0.001062 -0.003758 0.006592 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.461896584 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420354 -0.000212287 0.001428606 2 6 0.000629505 0.000030636 -0.001706876 3 6 -0.000912076 -0.000289659 -0.001343243 4 6 0.000171516 -0.001364942 -0.004291815 5 6 -0.002057983 0.000678243 0.000539354 6 6 -0.000669397 0.000079601 0.001656461 7 1 0.000265177 0.000001391 0.000364438 8 7 0.005064566 -0.002806966 -0.000643574 9 8 -0.004578515 -0.000635569 0.003200088 10 8 -0.002949212 0.000733024 0.001361490 11 6 0.000973227 0.000677113 -0.004347816 12 6 -0.000368724 0.002525523 0.003258826 13 6 0.004820033 0.004808204 0.007161772 14 8 -0.001800617 -0.003178817 -0.005411780 15 1 -0.000716523 -0.001579326 0.000264892 16 1 -0.000972231 0.000205493 0.001030309 17 1 0.000836937 -0.000548903 -0.001627370 18 1 0.000354918 0.000616497 -0.000852204 19 1 0.000200685 0.000248920 -0.000069735 20 1 0.000288361 0.000011824 0.000028177 ------------------------------------------------------------------- Cartesian Forces: Max 0.007161772 RMS 0.002248681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007198372 RMS 0.002154828 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 3.02D-04 DEPred=-7.63D-04 R=-3.95D-01 Trust test=-3.95D-01 RLast= 3.90D-01 DXMaxT set to 8.92D-02 ITU= -1 1 0 -1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00272 0.00746 0.01315 0.01344 Eigenvalues --- 0.01739 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01767 0.01790 0.01809 0.02116 0.03088 Eigenvalues --- 0.06606 0.11093 0.15717 0.15925 0.15976 Eigenvalues --- 0.15999 0.16001 0.16004 0.16140 0.19742 Eigenvalues --- 0.21923 0.22001 0.22236 0.22597 0.24142 Eigenvalues --- 0.24508 0.25348 0.26126 0.28715 0.30205 Eigenvalues --- 0.31159 0.34574 0.34709 0.34788 0.34810 Eigenvalues --- 0.34813 0.34838 0.35317 0.36194 0.38343 Eigenvalues --- 0.40558 0.41653 0.41765 0.43077 0.49429 Eigenvalues --- 0.64182 0.71035 0.78085 0.96189 RFO step: Lambda=-4.36423755D-04 EMin= 2.21315965D-03 Quartic linear search produced a step of -0.59128. Iteration 1 RMS(Cart)= 0.09165110 RMS(Int)= 0.00222167 Iteration 2 RMS(Cart)= 0.00490723 RMS(Int)= 0.00001870 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00001762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64121 -0.00194 -0.00432 -0.00028 -0.00460 2.63661 R2 2.63343 -0.00199 -0.00351 -0.00206 -0.00556 2.62787 R3 2.05185 -0.00025 -0.00047 -0.00021 -0.00068 2.05117 R4 2.63573 -0.00052 -0.00182 -0.00095 -0.00277 2.63296 R5 2.05304 -0.00024 -0.00043 -0.00025 -0.00068 2.05235 R6 2.65807 -0.00086 0.00030 -0.00055 -0.00026 2.65781 R7 2.05296 -0.00097 -0.00307 0.00011 -0.00296 2.04999 R8 2.67462 -0.00631 -0.00255 -0.00378 -0.00633 2.66830 R9 2.79226 0.00216 0.00393 -0.00023 0.00370 2.79595 R10 2.63938 -0.00220 -0.00272 -0.00236 -0.00507 2.63431 R11 2.79319 -0.00441 -0.00148 -0.00761 -0.00910 2.78409 R12 2.04672 -0.00034 -0.00083 0.00009 -0.00074 2.04599 R13 2.33133 -0.00219 0.00343 -0.00615 -0.00271 2.32861 R14 2.32678 -0.00133 -0.00144 -0.00319 -0.00464 2.32214 R15 2.53722 0.00689 0.01111 0.00181 0.01292 2.55013 R16 2.05043 0.00137 0.00158 0.00035 0.00193 2.05235 R17 2.78570 -0.00063 -0.00084 -0.00319 -0.00403 2.78167 R18 2.05483 -0.00024 0.00001 0.00025 0.00026 2.05510 R19 2.31083 -0.00646 -0.00558 -0.00336 -0.00894 2.30190 R20 2.09460 -0.00023 -0.00011 0.00131 0.00120 2.09580 A1 2.08666 -0.00035 -0.00085 -0.00067 -0.00151 2.08514 A2 2.10419 0.00032 0.00082 0.00125 0.00207 2.10626 A3 2.09234 0.00003 0.00003 -0.00059 -0.00056 2.09178 A4 2.09798 -0.00012 0.00099 -0.00062 0.00037 2.09834 A5 2.09830 0.00007 0.00013 0.00057 0.00071 2.09900 A6 2.08681 0.00005 -0.00109 0.00005 -0.00103 2.08578 A7 2.12605 -0.00024 0.00179 0.00113 0.00291 2.12896 A8 2.09102 0.00046 -0.00208 0.00089 -0.00119 2.08983 A9 2.06550 -0.00021 0.00037 -0.00195 -0.00158 2.06392 A10 2.03519 -0.00096 -0.00563 -0.00217 -0.00779 2.02740 A11 2.06953 0.00435 0.01272 -0.00111 0.01161 2.08114 A12 2.17567 -0.00338 -0.00682 0.00274 -0.00408 2.17159 A13 2.12958 0.00255 0.00455 0.00245 0.00699 2.13657 A14 2.12566 -0.00720 -0.00671 -0.00357 -0.01030 2.11536 A15 2.02744 0.00465 0.00220 0.00140 0.00358 2.03102 A16 2.09080 -0.00089 -0.00090 -0.00017 -0.00106 2.08973 A17 2.11980 0.00075 0.00165 0.00114 0.00279 2.12259 A18 2.07255 0.00014 -0.00075 -0.00095 -0.00170 2.07084 A19 2.07159 -0.00586 -0.00427 -0.00535 -0.00961 2.06198 A20 2.05693 -0.00033 -0.00288 0.00177 -0.00111 2.05583 A21 2.15457 0.00621 0.00720 0.00361 0.01081 2.16538 A22 2.18203 0.00333 0.02783 -0.00006 0.02780 2.20983 A23 2.03677 -0.00264 -0.01581 -0.00123 -0.01701 2.01976 A24 2.06378 -0.00069 -0.01259 0.00151 -0.01104 2.05274 A25 2.17785 0.00289 0.02501 0.00172 0.02677 2.20462 A26 2.08641 -0.00036 -0.00954 0.00129 -0.00821 2.07820 A27 2.01620 -0.00248 -0.01475 -0.00400 -0.01872 1.99748 A28 2.14113 0.00125 0.00417 -0.00060 0.00356 2.14469 A29 2.03763 -0.00132 -0.00406 -0.00097 -0.00504 2.03259 A30 2.10300 0.00019 0.00059 0.00192 0.00251 2.10550 D1 -0.00151 0.00008 0.00287 -0.00089 0.00197 0.00046 D2 -3.12816 -0.00013 -0.00055 -0.00116 -0.00171 -3.12987 D3 3.13750 0.00007 0.00371 -0.00325 0.00044 3.13794 D4 0.01085 -0.00015 0.00029 -0.00352 -0.00324 0.00761 D5 -0.00561 0.00003 -0.00331 0.00103 -0.00230 -0.00791 D6 -3.13783 -0.00014 -0.00382 -0.00118 -0.00502 3.14033 D7 3.13855 0.00004 -0.00415 0.00337 -0.00079 3.13776 D8 0.00632 -0.00013 -0.00466 0.00116 -0.00350 0.00282 D9 0.01346 0.00005 0.00043 0.00227 0.00273 0.01619 D10 -3.08963 -0.00036 -0.00214 0.00023 -0.00188 -3.09151 D11 3.14021 0.00026 0.00384 0.00255 0.00639 -3.13658 D12 0.03712 -0.00015 0.00127 0.00051 0.00178 0.03890 D13 -0.01729 -0.00027 -0.00301 -0.00358 -0.00659 -0.02387 D14 -3.08236 -0.00031 -0.00658 0.00364 -0.00290 -3.08526 D15 3.08635 0.00015 -0.00053 -0.00151 -0.00204 3.08431 D16 0.02127 0.00011 -0.00410 0.00572 0.00165 0.02292 D17 0.01001 0.00040 0.00255 0.00373 0.00627 0.01628 D18 3.11631 0.00077 0.00401 0.01360 0.01756 3.13387 D19 3.06990 0.00082 0.00724 -0.00419 0.00311 3.07301 D20 -0.10699 0.00119 0.00870 0.00568 0.01441 -0.09257 D21 -0.95199 0.00135 0.07324 0.05033 0.12356 -0.82842 D22 2.15137 0.00110 0.05888 0.05710 0.11596 2.26733 D23 2.27279 0.00116 0.06922 0.05844 0.12767 2.40046 D24 -0.90703 0.00091 0.05485 0.06520 0.12006 -0.78697 D25 0.00117 -0.00028 0.00054 -0.00255 -0.00200 -0.00082 D26 3.13365 -0.00011 0.00104 -0.00039 0.00066 3.13431 D27 -3.10700 -0.00040 -0.00068 -0.01180 -0.01251 -3.11951 D28 0.02548 -0.00023 -0.00018 -0.00963 -0.00985 0.01563 D29 -0.14617 -0.00023 -0.00772 0.03535 0.02766 -0.11852 D30 2.98156 0.00103 0.00271 0.03782 0.04056 3.02211 D31 2.96208 0.00009 -0.00628 0.04469 0.03839 3.00047 D32 -0.19338 0.00136 0.00415 0.04716 0.05129 -0.14209 D33 -0.16463 0.00014 -0.01064 -0.01502 -0.02567 -0.19030 D34 3.05984 -0.00044 -0.02247 0.00026 -0.02220 3.03764 D35 3.01574 0.00043 0.00400 -0.02183 -0.01784 2.99789 D36 -0.04298 -0.00014 -0.00783 -0.00655 -0.01437 -0.05735 D37 3.05524 -0.00115 0.07388 -0.11170 -0.03783 3.01741 D38 -0.14370 0.00116 0.09360 -0.10450 -0.01091 -0.15461 D39 -0.16624 -0.00052 0.08537 -0.12621 -0.04084 -0.20707 D40 2.91800 0.00179 0.10510 -0.11902 -0.01391 2.90409 Item Value Threshold Converged? Maximum Force 0.007198 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.322589 0.001800 NO RMS Displacement 0.092210 0.001200 NO Predicted change in Energy=-5.154270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043836 -0.071965 -0.122916 2 6 0 -0.030689 -0.198816 1.264537 3 6 0 1.132424 -0.207037 2.031603 4 6 0 2.407171 -0.070807 1.453177 5 6 0 2.443337 0.044888 0.046388 6 6 0 1.287774 0.045544 -0.733324 7 1 0 1.386044 0.144609 -1.806984 8 7 0 3.718836 0.202365 -0.673927 9 8 0 4.745481 0.358659 -0.010593 10 8 0 3.691278 0.168352 -1.901971 11 6 0 3.605678 -0.159905 2.316151 12 6 0 3.800066 0.473953 3.491530 13 6 0 2.966161 1.551010 4.049496 14 8 0 3.123428 1.994542 5.173036 15 1 0 2.189503 1.972280 3.379176 16 1 0 4.688938 0.244924 4.074739 17 1 0 4.382180 -0.838691 1.975837 18 1 0 1.068330 -0.352874 3.104654 19 1 0 -0.994799 -0.302372 1.753711 20 1 0 -0.857353 -0.068079 -0.727900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395232 0.000000 3 C 2.417689 1.393302 0.000000 4 C 2.840673 2.448496 1.406455 0.000000 5 C 2.408303 2.768408 2.392287 1.412001 0.000000 6 C 1.390606 2.406139 2.780783 2.459141 1.394015 7 H 2.164373 3.399899 3.862995 3.423120 2.136071 8 N 3.726190 4.239991 3.765239 2.513893 1.473279 9 O 4.722660 4.974790 4.188646 2.791909 2.324127 10 O 4.065295 4.900472 4.707617 3.600437 2.317046 11 C 4.317812 3.785574 2.490014 1.479555 2.558281 12 C 5.241327 4.481830 3.116319 2.528202 3.727441 13 C 5.346312 4.449606 3.244258 3.111854 4.308900 14 O 6.465404 5.480478 4.321995 4.314631 5.526861 15 H 4.587753 3.756941 2.771785 2.816214 3.858335 16 H 6.268788 5.510809 4.126434 3.489804 4.616313 17 H 4.879945 4.515395 3.311043 2.182540 2.874473 18 H 3.397897 2.148861 1.084810 2.144629 3.376662 19 H 2.157215 1.086058 2.147415 3.423060 3.854389 20 H 1.085432 2.161081 3.404905 3.926094 3.392173 6 7 8 9 10 6 C 0.000000 7 H 1.082689 0.000000 8 N 2.436839 2.594046 0.000000 9 O 3.546283 3.815581 1.232250 0.000000 10 O 2.675379 2.307313 1.228824 2.173677 0.000000 11 C 3.835908 4.692521 3.014069 2.642309 4.231742 12 C 4.934019 5.831829 4.175092 3.629321 5.403248 13 C 5.287606 6.226804 4.969515 4.590424 6.152844 14 O 6.484852 7.427074 6.144377 5.672492 7.328925 15 H 4.630128 5.557174 4.679647 4.541732 5.779273 16 H 5.892804 6.746394 4.846930 4.087306 6.059889 17 H 4.206754 4.924779 2.923195 2.347667 4.065572 18 H 3.864837 4.946980 4.648778 4.871599 5.676075 19 H 3.393600 4.306593 5.326024 6.041568 5.961955 20 H 2.148140 2.498497 4.584491 5.664661 4.703657 11 12 13 14 15 11 C 0.000000 12 C 1.349473 0.000000 13 C 2.518073 1.471997 0.000000 14 O 3.610539 2.365901 1.218111 0.000000 15 H 2.771603 2.202617 1.109051 2.022534 0.000000 16 H 2.104749 1.087511 2.162049 2.591956 3.116848 17 H 1.086057 2.087874 3.466387 4.453509 3.831286 18 H 2.664039 2.880225 2.849432 3.743260 2.595907 19 H 4.636919 5.158820 4.939115 5.824722 4.237447 20 H 5.403084 6.307847 6.329630 7.410942 5.505857 16 17 18 19 20 16 H 0.000000 17 H 2.381955 0.000000 18 H 3.795685 3.534380 0.000000 19 H 6.163730 5.408223 2.466597 0.000000 20 H 7.343340 5.946153 4.298585 2.496432 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776280 2.291590 -0.213073 2 6 0 -0.477423 2.603334 0.189990 3 6 0 0.422151 1.587092 0.505125 4 6 0 0.072461 0.227883 0.413580 5 6 0 -1.252892 -0.048309 0.012450 6 6 0 -2.165316 0.959153 -0.297034 7 1 0 -3.164566 0.677955 -0.604677 8 7 0 -1.734499 -1.433422 -0.129210 9 8 0 -0.916818 -2.347874 -0.012522 10 8 0 -2.930136 -1.603899 -0.355924 11 6 0 1.051192 -0.799929 0.831635 12 6 0 2.354572 -0.857669 0.486748 13 6 0 3.019557 -0.047557 -0.546832 14 8 0 4.224852 -0.059620 -0.722656 15 1 0 2.360206 0.566541 -1.193465 16 1 0 2.988903 -1.614085 0.942969 17 1 0 0.677935 -1.555109 1.517128 18 1 0 1.415016 1.838972 0.862324 19 1 0 -0.163213 3.639822 0.270521 20 1 0 -2.484110 3.077471 -0.457057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1725236 0.5891791 0.4170305 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.2689802411 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999878 -0.006172 -0.001292 0.014316 Ang= -1.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007582 0.002456 0.007862 Ang= -1.28 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462531143 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371007 -0.000023153 0.000014120 2 6 -0.000092919 0.000067768 0.000181394 3 6 -0.000285359 0.000488702 0.000546058 4 6 0.001068473 -0.000209930 0.000744403 5 6 0.000125008 0.000130027 -0.000083841 6 6 -0.000270692 0.000033244 -0.000141342 7 1 0.000071494 0.000050904 0.000130195 8 7 0.000835213 -0.000247782 0.001073456 9 8 0.000183471 0.000494852 0.000208161 10 8 -0.000178342 0.000055928 -0.001574263 11 6 0.000329298 -0.000324250 -0.000623059 12 6 0.000730160 0.000500533 -0.001331511 13 6 -0.000946667 -0.000365871 -0.000382375 14 8 0.000369002 0.000682640 0.000600821 15 1 -0.000532848 -0.000523858 -0.000238999 16 1 -0.000407225 -0.000655898 0.000339022 17 1 -0.000574805 -0.000139917 0.000394068 18 1 0.000025696 0.000038562 0.000097175 19 1 -0.000014896 -0.000024055 0.000018728 20 1 -0.000063056 -0.000028447 0.000027789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574263 RMS 0.000493213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778913 RMS 0.000596123 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 11 10 12 DE= -3.33D-04 DEPred=-5.15D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.5000D-01 1.1126D+00 Trust test= 6.45D-01 RLast= 3.71D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 -1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00541 0.00735 0.01320 0.01354 Eigenvalues --- 0.01718 0.01753 0.01763 0.01765 0.01765 Eigenvalues --- 0.01767 0.01793 0.01975 0.02145 0.03108 Eigenvalues --- 0.06517 0.11238 0.15718 0.15853 0.15963 Eigenvalues --- 0.15999 0.16004 0.16008 0.16069 0.20665 Eigenvalues --- 0.21477 0.21951 0.22063 0.22375 0.23681 Eigenvalues --- 0.24519 0.24664 0.26175 0.28880 0.29362 Eigenvalues --- 0.31477 0.34533 0.34705 0.34791 0.34811 Eigenvalues --- 0.34813 0.34835 0.35063 0.36326 0.38573 Eigenvalues --- 0.40731 0.41703 0.41741 0.43228 0.50843 Eigenvalues --- 0.64651 0.69836 0.77217 0.81136 RFO step: Lambda=-1.79811747D-04 EMin= 2.28907345D-03 Quartic linear search produced a step of -0.24993. Iteration 1 RMS(Cart)= 0.02922736 RMS(Int)= 0.00057740 Iteration 2 RMS(Cart)= 0.00065879 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 0.00013 -0.00068 0.00127 0.00059 2.63720 R2 2.62787 0.00057 -0.00009 0.00098 0.00088 2.62875 R3 2.05117 0.00004 -0.00003 0.00012 0.00009 2.05126 R4 2.63296 -0.00005 -0.00008 0.00032 0.00024 2.63320 R5 2.05235 0.00002 -0.00001 0.00007 0.00006 2.05242 R6 2.65781 0.00047 0.00019 0.00089 0.00108 2.65890 R7 2.04999 0.00009 -0.00056 0.00074 0.00018 2.05018 R8 2.66830 0.00026 0.00050 -0.00142 -0.00091 2.66738 R9 2.79595 -0.00151 0.00074 -0.00203 -0.00130 2.79466 R10 2.63431 0.00054 0.00012 0.00062 0.00074 2.63505 R11 2.78409 0.00090 0.00165 -0.00043 0.00122 2.78531 R12 2.04599 -0.00012 -0.00017 0.00000 -0.00017 2.04582 R13 2.32861 0.00033 0.00213 -0.00224 -0.00011 2.32850 R14 2.32214 0.00158 0.00055 0.00091 0.00146 2.32360 R15 2.55013 -0.00117 0.00147 -0.00221 -0.00074 2.54939 R16 2.05235 -0.00045 0.00019 -0.00083 -0.00065 2.05170 R17 2.78167 0.00047 0.00065 0.00052 0.00117 2.78284 R18 2.05510 -0.00001 -0.00006 -0.00012 -0.00018 2.05492 R19 2.30190 0.00085 -0.00012 0.00102 0.00089 2.30279 R20 2.09580 0.00032 -0.00035 0.00043 0.00008 2.09589 A1 2.08514 0.00005 0.00002 0.00024 0.00025 2.08540 A2 2.10626 -0.00009 -0.00017 -0.00010 -0.00027 2.10599 A3 2.09178 0.00004 0.00015 -0.00013 0.00002 2.09180 A4 2.09834 -0.00009 0.00033 -0.00088 -0.00056 2.09779 A5 2.09900 0.00006 -0.00012 0.00027 0.00015 2.09915 A6 2.08578 0.00003 -0.00020 0.00061 0.00041 2.08619 A7 2.12896 0.00003 0.00003 -0.00027 -0.00024 2.12872 A8 2.08983 0.00002 -0.00058 0.00134 0.00076 2.09059 A9 2.06392 -0.00005 0.00055 -0.00107 -0.00052 2.06340 A10 2.02740 0.00040 -0.00043 0.00174 0.00129 2.02869 A11 2.08114 -0.00103 0.00248 -0.00417 -0.00172 2.07942 A12 2.17159 0.00065 -0.00186 0.00315 0.00127 2.17286 A13 2.13657 -0.00061 0.00017 -0.00126 -0.00108 2.13549 A14 2.11536 0.00023 -0.00026 -0.00214 -0.00240 2.11297 A15 2.03102 0.00038 0.00004 0.00335 0.00338 2.03440 A16 2.08973 0.00023 -0.00011 0.00056 0.00045 2.09018 A17 2.12259 -0.00003 -0.00000 0.00015 0.00015 2.12274 A18 2.07084 -0.00020 0.00011 -0.00072 -0.00061 2.07023 A19 2.06198 0.00002 0.00060 -0.00261 -0.00202 2.05996 A20 2.05583 -0.00016 -0.00094 0.00144 0.00050 2.05633 A21 2.16538 0.00014 0.00034 0.00117 0.00151 2.16690 A22 2.20983 -0.00278 0.00482 -0.01365 -0.00883 2.20100 A23 2.01976 0.00137 -0.00243 0.00658 0.00415 2.02391 A24 2.05274 0.00141 -0.00256 0.00713 0.00458 2.05731 A25 2.20462 -0.00180 0.00388 -0.01041 -0.00653 2.19809 A26 2.07820 0.00077 -0.00198 0.00565 0.00366 2.08186 A27 1.99748 0.00106 -0.00156 0.00531 0.00375 2.00123 A28 2.14469 0.00035 0.00087 -0.00028 0.00059 2.14528 A29 2.03259 -0.00054 -0.00046 -0.00097 -0.00143 2.03116 A30 2.10550 0.00019 -0.00038 0.00139 0.00101 2.10651 D1 0.00046 -0.00008 0.00072 -0.00406 -0.00334 -0.00288 D2 -3.12987 -0.00008 0.00019 -0.00396 -0.00377 -3.13364 D3 3.13794 0.00001 0.00146 -0.00200 -0.00054 3.13740 D4 0.00761 0.00001 0.00093 -0.00190 -0.00097 0.00665 D5 -0.00791 0.00008 -0.00083 0.00464 0.00381 -0.00410 D6 3.14033 0.00017 -0.00036 0.00656 0.00620 -3.13665 D7 3.13776 -0.00002 -0.00156 0.00259 0.00103 3.13879 D8 0.00282 0.00008 -0.00109 0.00451 0.00342 0.00624 D9 0.01619 -0.00007 -0.00050 -0.00197 -0.00246 0.01373 D10 -3.09151 -0.00003 -0.00043 -0.00226 -0.00268 -3.09420 D11 -3.13658 -0.00008 0.00003 -0.00206 -0.00204 -3.13862 D12 0.03890 -0.00003 0.00009 -0.00236 -0.00226 0.03664 D13 -0.02387 0.00022 0.00037 0.00695 0.00733 -0.01655 D14 -3.08526 -0.00012 -0.00206 -0.00261 -0.00464 -3.08990 D15 3.08431 0.00018 0.00029 0.00729 0.00757 3.09188 D16 0.02292 -0.00016 -0.00214 -0.00227 -0.00440 0.01853 D17 0.01628 -0.00023 -0.00049 -0.00637 -0.00686 0.00942 D18 3.13387 -0.00040 -0.00269 -0.00854 -0.01124 3.12264 D19 3.07301 0.00004 0.00228 0.00337 0.00567 3.07869 D20 -0.09257 -0.00013 0.00008 0.00119 0.00130 -0.09128 D21 -0.82842 0.00020 0.00008 -0.02245 -0.02238 -0.85080 D22 2.26733 0.00005 -0.00409 -0.02076 -0.02486 2.24247 D23 2.40046 -0.00014 -0.00265 -0.03275 -0.03539 2.36507 D24 -0.78697 -0.00029 -0.00682 -0.03106 -0.03787 -0.82484 D25 -0.00082 0.00009 0.00073 0.00072 0.00145 0.00063 D26 3.13431 -0.00000 0.00028 -0.00114 -0.00086 3.13345 D27 -3.11951 0.00025 0.00284 0.00286 0.00571 -3.11380 D28 0.01563 0.00015 0.00239 0.00100 0.00340 0.01903 D29 -0.11852 -0.00039 -0.01017 -0.00930 -0.01947 -0.13799 D30 3.02211 0.00021 -0.00899 -0.00933 -0.01832 3.00379 D31 3.00047 -0.00056 -0.01225 -0.01140 -0.02365 2.97681 D32 -0.14209 0.00004 -0.01106 -0.01144 -0.02250 -0.16459 D33 -0.19030 0.00054 0.00192 0.00964 0.01156 -0.17874 D34 3.03764 -0.00003 -0.00395 0.00107 -0.00288 3.03476 D35 2.99789 0.00070 0.00615 0.00795 0.01410 3.01200 D36 -0.05735 0.00013 0.00028 -0.00062 -0.00034 -0.05769 D37 3.01741 0.00020 0.04068 0.00806 0.04874 3.06615 D38 -0.15461 0.00031 0.04229 0.01346 0.05575 -0.09886 D39 -0.20707 0.00074 0.04629 0.01634 0.06263 -0.14444 D40 2.90409 0.00086 0.04790 0.02174 0.06964 2.97373 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.119419 0.001800 NO RMS Displacement 0.029261 0.001200 NO Predicted change in Energy=-1.306813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044652 -0.063527 -0.115780 2 6 0 -0.029553 -0.202927 1.270800 3 6 0 1.134512 -0.222742 2.036441 4 6 0 2.409652 -0.088982 1.456913 5 6 0 2.445649 0.045864 0.052313 6 6 0 1.288740 0.058794 -0.725999 7 1 0 1.386349 0.173186 -1.798106 8 7 0 3.723085 0.216654 -0.662836 9 8 0 4.743236 0.387260 0.006849 10 8 0 3.702137 0.179849 -1.891704 11 6 0 3.606663 -0.184906 2.320056 12 6 0 3.801800 0.468328 3.484196 13 6 0 2.963998 1.556545 4.015673 14 8 0 3.146159 2.057735 5.111379 15 1 0 2.155260 1.924821 3.352041 16 1 0 4.681662 0.240195 4.081079 17 1 0 4.372704 -0.882057 1.994573 18 1 0 1.071721 -0.375673 3.108679 19 1 0 -0.993748 -0.306808 1.759812 20 1 0 -0.857054 -0.051028 -0.719960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395544 0.000000 3 C 2.417684 1.393429 0.000000 4 C 2.840288 2.448947 1.407027 0.000000 5 C 2.409358 2.770061 2.393323 1.411518 0.000000 6 C 1.391073 2.406990 2.781029 2.458330 1.394408 7 H 2.164810 3.400650 3.863150 3.422138 2.135972 8 N 3.729429 4.242321 3.765618 2.512341 1.473923 9 O 4.721751 4.972465 4.185001 2.788388 2.323257 10 O 4.073123 4.906471 4.710106 3.599448 2.318602 11 C 4.316938 3.784618 2.488655 1.478869 2.558099 12 C 5.230570 4.475374 3.112555 2.521616 3.714222 13 C 5.311885 4.426219 3.229589 3.092298 4.273063 14 O 6.437569 5.472275 4.324644 4.301855 5.489307 15 H 4.520395 3.692192 2.717491 2.776981 3.808282 16 H 6.261608 5.503597 4.120332 3.486637 4.611776 17 H 4.884221 4.512752 3.304896 2.184404 2.889109 18 H 3.398447 2.149522 1.084908 2.144896 3.377387 19 H 2.157615 1.086091 2.147808 3.423788 3.856084 20 H 1.085478 2.161240 3.404932 3.925759 3.393175 6 7 8 9 10 6 C 0.000000 7 H 1.082601 0.000000 8 N 2.440275 2.598280 0.000000 9 O 3.546618 3.817379 1.232191 0.000000 10 O 2.682910 2.317688 1.229597 2.175181 0.000000 11 C 3.835442 4.692258 3.012051 2.640095 4.228604 12 C 4.920257 5.815860 4.155408 3.603445 5.384557 13 C 5.247209 6.180832 4.925442 4.539117 6.110421 14 O 6.443660 7.374920 6.088020 5.603336 7.271777 15 H 4.567639 5.493947 4.636286 4.500225 5.738869 16 H 5.886665 6.740059 4.839851 4.077348 6.052871 17 H 4.218713 4.941282 2.948049 2.387364 4.084171 18 H 3.865309 4.947401 4.648108 4.866563 5.677281 19 H 3.394506 4.307439 5.328390 6.038840 5.968395 20 H 2.148611 2.499105 4.588310 5.664238 4.713015 11 12 13 14 15 11 C 0.000000 12 C 1.349079 0.000000 13 C 2.514117 1.472615 0.000000 14 O 3.610123 2.367236 1.218584 0.000000 15 H 2.760890 2.202256 1.109095 2.023566 0.000000 16 H 2.106546 1.087415 2.165047 2.592825 3.122847 17 H 1.085715 2.090084 3.466422 4.456599 3.826009 18 H 2.661625 2.882131 2.852510 3.773006 2.554516 19 H 4.636002 5.154766 4.921864 5.827770 4.175118 20 H 5.402258 6.296791 6.293723 7.380861 5.436837 16 17 18 19 20 16 H 0.000000 17 H 2.389229 0.000000 18 H 3.789001 3.520532 0.000000 19 H 6.156117 5.402298 2.467863 0.000000 20 H 7.335677 5.950602 4.299307 2.496673 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781712 2.282662 -0.229099 2 6 0 -0.489704 2.605524 0.188059 3 6 0 0.411693 1.596617 0.521581 4 6 0 0.069541 0.234400 0.437781 5 6 0 -1.246400 -0.053633 0.016214 6 6 0 -2.160532 0.946755 -0.312364 7 1 0 -3.152162 0.657029 -0.636019 8 7 0 -1.710290 -1.444811 -0.131703 9 8 0 -0.878558 -2.347270 -0.021776 10 8 0 -2.904628 -1.630509 -0.357492 11 6 0 1.052152 -0.782857 0.869888 12 6 0 2.350560 -0.838255 0.507835 13 6 0 2.989629 -0.030527 -0.544668 14 8 0 4.185480 -0.070275 -0.775550 15 1 0 2.317752 0.613866 -1.147520 16 1 0 3.000586 -1.577256 0.970237 17 1 0 0.690461 -1.522627 1.577488 18 1 0 1.399683 1.855926 0.887176 19 1 0 -0.182712 3.644497 0.264771 20 1 0 -2.491287 3.062558 -0.487027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1621987 0.5957730 0.4212043 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.9702476600 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.92D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001648 -0.000515 -0.002787 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462657593 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011313 0.000104420 0.000010343 2 6 0.000166169 -0.000057233 -0.000046823 3 6 -0.000036164 -0.000112636 0.000016597 4 6 -0.000086464 0.000409335 0.000168841 5 6 -0.000154103 -0.000051568 0.000057061 6 6 -0.000061686 -0.000003211 -0.000093567 7 1 0.000044389 -0.000054861 -0.000043449 8 7 0.000389922 -0.000480181 0.000511979 9 8 0.000105108 0.000164038 0.000080666 10 8 -0.000296891 0.000152178 -0.000398225 11 6 -0.000030453 0.000136263 -0.000009777 12 6 0.000017261 -0.000014730 -0.000239070 13 6 -0.000272882 -0.000283961 0.000160619 14 8 0.000087940 0.000127890 -0.000040219 15 1 0.000129609 0.000071500 -0.000042437 16 1 -0.000014311 0.000010618 -0.000026768 17 1 0.000024680 -0.000057065 -0.000061047 18 1 -0.000006644 -0.000084877 -0.000028597 19 1 0.000014805 -0.000001761 0.000004125 20 1 -0.000008971 0.000025842 0.000019747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511979 RMS 0.000163088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406808 RMS 0.000112009 Search for a local minimum. Step number 13 out of a maximum of 100 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 8 7 9 11 10 12 13 DE= -1.26D-04 DEPred=-1.31D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.5227D-01 4.3412D-01 Trust test= 9.68D-01 RLast= 1.45D-01 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 -1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00534 0.00727 0.01341 0.01383 Eigenvalues --- 0.01750 0.01758 0.01764 0.01765 0.01766 Eigenvalues --- 0.01779 0.01791 0.02007 0.02165 0.03105 Eigenvalues --- 0.06712 0.11323 0.15710 0.15886 0.15962 Eigenvalues --- 0.16001 0.16005 0.16015 0.16053 0.20341 Eigenvalues --- 0.21912 0.21978 0.22018 0.22432 0.23912 Eigenvalues --- 0.24557 0.25238 0.26337 0.28616 0.29080 Eigenvalues --- 0.31189 0.34544 0.34692 0.34804 0.34810 Eigenvalues --- 0.34813 0.34837 0.35068 0.36258 0.38552 Eigenvalues --- 0.40708 0.41720 0.41768 0.43262 0.50162 Eigenvalues --- 0.64830 0.69263 0.76961 0.81888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-1.07099533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00318 -0.00318 Iteration 1 RMS(Cart)= 0.00319752 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00002 0.00000 0.00004 0.00004 2.63724 R2 2.62875 -0.00002 0.00000 -0.00005 -0.00004 2.62870 R3 2.05126 -0.00000 0.00000 -0.00002 -0.00001 2.05124 R4 2.63320 -0.00007 0.00000 -0.00023 -0.00023 2.63297 R5 2.05242 -0.00001 0.00000 -0.00003 -0.00003 2.05238 R6 2.65890 -0.00008 0.00000 -0.00035 -0.00035 2.65855 R7 2.05018 -0.00002 0.00000 0.00004 0.00004 2.05022 R8 2.66738 -0.00018 -0.00000 -0.00028 -0.00028 2.66710 R9 2.79466 -0.00020 -0.00000 -0.00108 -0.00109 2.79357 R10 2.63505 0.00003 0.00000 0.00004 0.00005 2.63510 R11 2.78531 0.00006 0.00000 0.00021 0.00022 2.78553 R12 2.04582 0.00004 -0.00000 0.00011 0.00011 2.04593 R13 2.32850 0.00015 -0.00000 0.00047 0.00047 2.32898 R14 2.32360 0.00040 0.00000 0.00057 0.00057 2.32418 R15 2.54939 -0.00021 -0.00000 -0.00070 -0.00070 2.54869 R16 2.05170 0.00007 -0.00000 0.00006 0.00006 2.05177 R17 2.78284 -0.00000 0.00000 -0.00019 -0.00019 2.78265 R18 2.05492 -0.00003 -0.00000 -0.00012 -0.00012 2.05479 R19 2.30279 0.00003 0.00000 0.00010 0.00011 2.30290 R20 2.09589 -0.00005 0.00000 -0.00014 -0.00013 2.09575 A1 2.08540 -0.00003 0.00000 -0.00005 -0.00006 2.08534 A2 2.10599 -0.00001 -0.00000 -0.00010 -0.00010 2.10589 A3 2.09180 0.00003 0.00000 0.00015 0.00015 2.09195 A4 2.09779 0.00010 -0.00000 0.00043 0.00043 2.09821 A5 2.09915 -0.00004 0.00000 -0.00017 -0.00017 2.09899 A6 2.08619 -0.00006 0.00000 -0.00026 -0.00026 2.08593 A7 2.12872 -0.00010 -0.00000 -0.00049 -0.00050 2.12822 A8 2.09059 0.00004 0.00000 0.00015 0.00015 2.09075 A9 2.06340 0.00006 -0.00000 0.00033 0.00033 2.06373 A10 2.02869 0.00005 0.00000 0.00022 0.00021 2.02890 A11 2.07942 0.00026 -0.00001 0.00036 0.00034 2.07977 A12 2.17286 -0.00032 0.00000 -0.00105 -0.00105 2.17181 A13 2.13549 0.00010 -0.00000 0.00027 0.00026 2.13575 A14 2.11297 -0.00010 -0.00001 0.00018 0.00017 2.11314 A15 2.03440 0.00000 0.00001 -0.00045 -0.00044 2.03396 A16 2.09018 -0.00011 0.00000 -0.00044 -0.00044 2.08974 A17 2.12274 0.00010 0.00000 0.00041 0.00041 2.12315 A18 2.07023 0.00002 -0.00000 0.00003 0.00003 2.07026 A19 2.05996 0.00020 -0.00001 0.00105 0.00104 2.06101 A20 2.05633 -0.00041 0.00000 -0.00167 -0.00167 2.05466 A21 2.16690 0.00020 0.00000 0.00062 0.00062 2.16752 A22 2.20100 0.00002 -0.00003 -0.00080 -0.00083 2.20018 A23 2.02391 -0.00006 0.00001 0.00006 0.00007 2.02398 A24 2.05731 0.00004 0.00001 0.00077 0.00079 2.05810 A25 2.19809 0.00002 -0.00002 -0.00066 -0.00068 2.19741 A26 2.08186 -0.00002 0.00001 0.00025 0.00026 2.08212 A27 2.00123 -0.00000 0.00001 0.00039 0.00040 2.00163 A28 2.14528 0.00004 0.00000 0.00012 0.00012 2.14540 A29 2.03116 -0.00004 -0.00000 -0.00021 -0.00022 2.03094 A30 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 D1 -0.00288 0.00007 -0.00001 0.00380 0.00379 0.00091 D2 -3.13364 0.00006 -0.00001 0.00375 0.00374 -3.12990 D3 3.13740 0.00001 -0.00000 0.00037 0.00036 3.13777 D4 0.00665 0.00000 -0.00000 0.00032 0.00031 0.00696 D5 -0.00410 -0.00007 0.00001 -0.00403 -0.00402 -0.00812 D6 -3.13665 -0.00008 0.00002 -0.00465 -0.00463 -3.14128 D7 3.13879 -0.00001 0.00000 -0.00063 -0.00062 3.13817 D8 0.00624 -0.00003 0.00001 -0.00124 -0.00123 0.00501 D9 0.01373 0.00002 -0.00001 0.00144 0.00143 0.01516 D10 -3.09420 0.00003 -0.00001 0.00201 0.00200 -3.09219 D11 -3.13862 0.00003 -0.00001 0.00149 0.00148 -3.13714 D12 0.03664 0.00003 -0.00001 0.00206 0.00206 0.03870 D13 -0.01655 -0.00010 0.00002 -0.00609 -0.00607 -0.02262 D14 -3.08990 0.00001 -0.00001 0.00126 0.00125 -3.08866 D15 3.09188 -0.00011 0.00002 -0.00667 -0.00664 3.08524 D16 0.01853 0.00001 -0.00001 0.00069 0.00068 0.01920 D17 0.00942 0.00010 -0.00002 0.00587 0.00585 0.01526 D18 3.12264 0.00010 -0.00004 0.00572 0.00568 3.12832 D19 3.07869 0.00001 0.00002 -0.00186 -0.00184 3.07685 D20 -0.09128 0.00001 0.00000 -0.00201 -0.00200 -0.09328 D21 -0.85080 -0.00006 -0.00007 -0.00546 -0.00553 -0.85633 D22 2.24247 -0.00005 -0.00008 -0.00461 -0.00469 2.23779 D23 2.36507 0.00004 -0.00011 0.00249 0.00237 2.36744 D24 -0.82484 0.00006 -0.00012 0.00334 0.00322 -0.82162 D25 0.00063 -0.00001 0.00000 -0.00093 -0.00093 -0.00030 D26 3.13345 -0.00000 -0.00000 -0.00033 -0.00033 3.13312 D27 -3.11380 -0.00002 0.00002 -0.00080 -0.00078 -3.11457 D28 0.01903 -0.00000 0.00001 -0.00020 -0.00018 0.01884 D29 -0.13799 -0.00015 -0.00006 0.00524 0.00518 -0.13280 D30 3.00379 0.00021 -0.00006 0.00854 0.00848 3.01228 D31 2.97681 -0.00015 -0.00008 0.00511 0.00504 2.98185 D32 -0.16459 0.00021 -0.00007 0.00841 0.00834 -0.15626 D33 -0.17874 0.00001 0.00004 0.00037 0.00040 -0.17834 D34 3.03476 0.00002 -0.00001 0.00071 0.00070 3.03546 D35 3.01200 0.00000 0.00004 -0.00048 -0.00044 3.01156 D36 -0.05769 0.00001 -0.00000 -0.00014 -0.00014 -0.05783 D37 3.06615 0.00016 0.00015 0.00620 0.00635 3.07251 D38 -0.09886 -0.00013 0.00018 0.00170 0.00187 -0.09698 D39 -0.14444 0.00015 0.00020 0.00587 0.00606 -0.13838 D40 2.97373 -0.00014 0.00022 0.00137 0.00159 2.97532 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.013175 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-5.355301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044954 -0.061268 -0.115730 2 6 0 -0.029471 -0.204389 1.270482 3 6 0 1.133966 -0.224661 2.036842 4 6 0 2.408785 -0.085945 1.458225 5 6 0 2.445623 0.046677 0.053584 6 6 0 1.289295 0.059789 -0.725631 7 1 0 1.387799 0.172743 -1.797868 8 7 0 3.723563 0.215106 -0.661461 9 8 0 4.745381 0.380288 0.007503 10 8 0 3.699614 0.185227 -1.890766 11 6 0 3.605677 -0.184015 2.320304 12 6 0 3.801414 0.468717 3.484195 13 6 0 2.963970 1.557348 4.015115 14 8 0 3.149884 2.063206 5.108106 15 1 0 2.154549 1.924378 3.351744 16 1 0 4.681198 0.240235 4.080941 17 1 0 4.370905 -0.881583 1.993692 18 1 0 1.070914 -0.382350 3.108395 19 1 0 -0.993736 -0.310814 1.758767 20 1 0 -0.856660 -0.048109 -0.720017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395567 0.000000 3 C 2.417893 1.393307 0.000000 4 C 2.840006 2.448340 1.406842 0.000000 5 C 2.409051 2.769470 2.393195 1.411369 0.000000 6 C 1.391050 2.406949 2.781420 2.458398 1.394433 7 H 2.165083 3.400832 3.863595 3.422203 2.136062 8 N 3.729124 4.241891 3.765666 2.512437 1.474037 9 O 4.722729 4.973548 4.186467 2.789561 2.324287 10 O 4.070387 4.904219 4.709210 3.599377 2.317798 11 C 4.316025 3.783760 2.488245 1.478293 2.556749 12 C 5.229849 4.475407 3.113018 2.520242 3.712866 13 C 5.310786 4.426897 3.230795 3.089714 4.271363 14 O 6.437580 5.475184 4.327924 4.299967 5.487310 15 H 4.518468 3.692322 2.718258 2.773346 3.806356 16 H 6.260807 5.503342 4.120355 3.485527 4.610300 17 H 4.882256 4.510536 3.303208 2.183960 2.886589 18 H 3.398627 2.149521 1.084927 2.144951 3.377241 19 H 2.157519 1.086074 2.147525 3.423163 3.855469 20 H 1.085470 2.161193 3.405001 3.925468 3.393010 6 7 8 9 10 6 C 0.000000 7 H 1.082660 0.000000 8 N 2.440061 2.597885 0.000000 9 O 3.547497 3.817827 1.232441 0.000000 10 O 2.680095 2.313715 1.229901 2.176029 0.000000 11 C 3.834421 4.691013 3.010667 2.639396 4.228270 12 C 4.919410 5.814922 4.154135 3.603648 5.383394 13 C 5.246132 6.179985 4.924323 4.540909 6.107644 14 O 6.442667 7.373688 6.085432 5.603033 7.267270 15 H 4.566218 5.493144 4.635647 4.503395 5.735484 16 H 5.885636 6.738800 4.838189 4.076350 6.052092 17 H 4.216304 4.938264 2.944760 2.382749 4.083837 18 H 3.865609 4.947723 4.648151 4.868147 5.676602 19 H 3.394380 4.307574 5.327945 6.040035 5.965960 20 H 2.148674 2.499627 4.588153 5.665305 4.710067 11 12 13 14 15 11 C 0.000000 12 C 1.348708 0.000000 13 C 2.513269 1.472517 0.000000 14 O 3.609653 2.367271 1.218641 0.000000 15 H 2.759522 2.201966 1.109024 2.023555 0.000000 16 H 2.106318 1.087351 2.165177 2.592916 3.122822 17 H 1.085748 2.090270 3.466122 4.456708 3.824912 18 H 2.661851 2.884643 2.858011 3.781759 2.560171 19 H 4.635300 5.155408 4.923878 5.832978 4.176765 20 H 5.401341 6.296043 6.292550 7.380858 5.434825 16 17 18 19 20 16 H 0.000000 17 H 2.389847 0.000000 18 H 3.790463 3.518769 0.000000 19 H 6.156381 5.400032 2.467670 0.000000 20 H 7.334863 5.948641 4.299302 2.496432 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783380 2.280749 -0.231123 2 6 0 -0.493023 2.605275 0.189908 3 6 0 0.409702 1.597955 0.524119 4 6 0 0.070786 0.235427 0.435483 5 6 0 -1.245201 -0.054401 0.015792 6 6 0 -2.160901 0.944429 -0.313258 7 1 0 -3.152502 0.653054 -0.635721 8 7 0 -1.708142 -1.446244 -0.129972 9 8 0 -0.877309 -2.349187 -0.014558 10 8 0 -2.901520 -1.630817 -0.363296 11 6 0 1.052677 -0.780819 0.869629 12 6 0 2.350967 -0.835587 0.508439 13 6 0 2.989196 -0.027689 -0.544305 14 8 0 4.184151 -0.070917 -0.779462 15 1 0 2.316759 0.616964 -1.146125 16 1 0 3.001320 -1.573937 0.971268 17 1 0 0.690170 -1.520326 1.577137 18 1 0 1.395566 1.858738 0.894433 19 1 0 -0.188297 3.644712 0.269077 20 1 0 -2.493539 3.059841 -0.489842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617014 0.5959969 0.4213916 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 730.0226312112 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000166 0.000008 -0.000349 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462659975 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019394 -0.000120728 -0.000003334 2 6 -0.000002935 0.000035378 -0.000022024 3 6 -0.000105363 0.000071054 0.000056580 4 6 -0.000028899 -0.000420811 -0.000172754 5 6 -0.000036931 0.000093098 0.000007810 6 6 -0.000124359 0.000062437 -0.000057057 7 1 0.000001036 0.000003932 0.000041645 8 7 0.000197376 0.000114148 0.000231433 9 8 -0.000240775 -0.000045284 -0.000256731 10 8 0.000156761 -0.000014712 -0.000018870 11 6 0.000115247 0.000040838 -0.000020869 12 6 0.000021903 -0.000002049 0.000138776 13 6 0.000094684 0.000142196 0.000081767 14 8 -0.000057190 -0.000053668 -0.000031499 15 1 -0.000007081 -0.000013507 0.000011070 16 1 0.000018978 0.000031942 0.000010862 17 1 -0.000002254 -0.000016933 0.000003920 18 1 0.000002189 0.000066310 -0.000015688 19 1 -0.000012437 -0.000003360 0.000001300 20 1 -0.000009343 0.000029718 0.000013664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420811 RMS 0.000101750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345335 RMS 0.000072873 Search for a local minimum. Step number 14 out of a maximum of 100 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 8 7 9 11 10 12 13 14 DE= -2.38D-06 DEPred=-5.36D-06 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.44D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 1 0 -1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00239 0.00540 0.00757 0.01346 0.01525 Eigenvalues --- 0.01745 0.01758 0.01764 0.01765 0.01766 Eigenvalues --- 0.01791 0.01930 0.02103 0.02300 0.03091 Eigenvalues --- 0.07045 0.11105 0.15673 0.15882 0.15960 Eigenvalues --- 0.15978 0.16007 0.16015 0.16039 0.20190 Eigenvalues --- 0.21872 0.21973 0.22064 0.22351 0.23948 Eigenvalues --- 0.24387 0.24954 0.26523 0.28958 0.30654 Eigenvalues --- 0.31515 0.34570 0.34692 0.34808 0.34811 Eigenvalues --- 0.34817 0.34885 0.35067 0.36662 0.38505 Eigenvalues --- 0.40810 0.41707 0.41743 0.43869 0.50041 Eigenvalues --- 0.66064 0.68426 0.76561 0.81699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-3.04689377D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51027 0.48266 0.00706 Iteration 1 RMS(Cart)= 0.00159865 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00001 -0.00002 -0.00002 -0.00005 2.63719 R2 2.62870 0.00000 0.00002 -0.00001 0.00001 2.62871 R3 2.05124 0.00000 0.00001 -0.00001 0.00000 2.05124 R4 2.63297 0.00001 0.00011 -0.00010 0.00001 2.63298 R5 2.05238 0.00001 0.00002 0.00000 0.00002 2.05240 R6 2.65855 0.00010 0.00016 -0.00002 0.00014 2.65869 R7 2.05022 -0.00003 -0.00002 -0.00005 -0.00007 2.05015 R8 2.66710 0.00007 0.00014 -0.00008 0.00007 2.66717 R9 2.79357 0.00025 0.00054 0.00004 0.00059 2.79416 R10 2.63510 0.00011 -0.00003 0.00019 0.00016 2.63526 R11 2.78553 0.00013 -0.00011 0.00050 0.00038 2.78591 R12 2.04593 -0.00004 -0.00005 -0.00002 -0.00007 2.04586 R13 2.32898 -0.00035 -0.00023 -0.00015 -0.00038 2.32860 R14 2.32418 0.00002 -0.00029 0.00035 0.00006 2.32424 R15 2.54869 0.00024 0.00035 -0.00003 0.00032 2.54901 R16 2.05177 0.00001 -0.00003 0.00011 0.00008 2.05185 R17 2.78265 0.00006 0.00008 0.00008 0.00016 2.78281 R18 2.05479 0.00001 0.00006 -0.00003 0.00003 2.05483 R19 2.30290 -0.00006 -0.00006 -0.00004 -0.00009 2.30280 R20 2.09575 -0.00001 0.00007 -0.00007 -0.00000 2.09575 A1 2.08534 0.00002 0.00003 0.00001 0.00004 2.08538 A2 2.10589 -0.00002 0.00005 -0.00013 -0.00008 2.10581 A3 2.09195 0.00001 -0.00007 0.00012 0.00005 2.09199 A4 2.09821 0.00001 -0.00020 0.00027 0.00006 2.09828 A5 2.09899 -0.00001 0.00008 -0.00011 -0.00003 2.09896 A6 2.08593 -0.00000 0.00012 -0.00016 -0.00003 2.08590 A7 2.12822 0.00001 0.00025 -0.00028 -0.00003 2.12819 A8 2.09075 -0.00000 -0.00008 0.00012 0.00004 2.09078 A9 2.06373 -0.00001 -0.00016 0.00016 0.00001 2.06373 A10 2.02890 -0.00003 -0.00011 0.00011 0.00000 2.02890 A11 2.07977 0.00003 -0.00016 0.00051 0.00035 2.08012 A12 2.17181 0.00001 0.00050 -0.00059 -0.00008 2.17173 A13 2.13575 -0.00002 -0.00012 0.00012 0.00000 2.13576 A14 2.11314 -0.00009 -0.00007 -0.00030 -0.00037 2.11277 A15 2.03396 0.00011 0.00019 0.00017 0.00036 2.03432 A16 2.08974 0.00000 0.00021 -0.00025 -0.00004 2.08970 A17 2.12315 0.00000 -0.00020 0.00026 0.00006 2.12321 A18 2.07026 -0.00001 -0.00001 -0.00001 -0.00002 2.07024 A19 2.06101 0.00001 -0.00050 0.00056 0.00006 2.06107 A20 2.05466 0.00017 0.00082 -0.00053 0.00028 2.05494 A21 2.16752 -0.00018 -0.00032 -0.00003 -0.00034 2.16717 A22 2.20018 0.00014 0.00047 0.00019 0.00066 2.20083 A23 2.02398 -0.00007 -0.00006 -0.00027 -0.00033 2.02365 A24 2.05810 -0.00007 -0.00042 0.00007 -0.00035 2.05776 A25 2.19741 0.00009 0.00038 0.00008 0.00046 2.19787 A26 2.08212 -0.00002 -0.00015 -0.00000 -0.00016 2.08197 A27 2.00163 -0.00007 -0.00022 -0.00009 -0.00031 2.00131 A28 2.14540 0.00002 -0.00006 0.00016 0.00010 2.14550 A29 2.03094 -0.00001 0.00012 -0.00020 -0.00008 2.03086 A30 2.10651 -0.00001 -0.00001 0.00000 -0.00000 2.10650 D1 0.00091 -0.00004 -0.00183 0.00067 -0.00116 -0.00025 D2 -3.12990 -0.00004 -0.00181 0.00027 -0.00153 -3.13143 D3 3.13777 0.00002 -0.00017 0.00097 0.00079 3.13856 D4 0.00696 0.00001 -0.00015 0.00056 0.00042 0.00738 D5 -0.00812 0.00004 0.00194 -0.00063 0.00131 -0.00681 D6 -3.14128 0.00005 0.00222 -0.00088 0.00134 -3.13994 D7 3.13817 -0.00001 0.00030 -0.00092 -0.00063 3.13754 D8 0.00501 -0.00001 0.00058 -0.00117 -0.00059 0.00441 D9 0.01516 -0.00002 -0.00068 -0.00011 -0.00080 0.01436 D10 -3.09219 -0.00003 -0.00096 -0.00031 -0.00127 -3.09347 D11 -3.13714 -0.00001 -0.00071 0.00028 -0.00043 -3.13757 D12 0.03870 -0.00002 -0.00099 0.00009 -0.00090 0.03779 D13 -0.02262 0.00007 0.00292 -0.00046 0.00246 -0.02016 D14 -3.08866 -0.00002 -0.00058 -0.00086 -0.00144 -3.09009 D15 3.08524 0.00008 0.00320 -0.00026 0.00294 3.08817 D16 0.01920 -0.00001 -0.00030 -0.00066 -0.00097 0.01824 D17 0.01526 -0.00006 -0.00282 0.00050 -0.00232 0.01295 D18 3.12832 -0.00007 -0.00270 0.00019 -0.00251 3.12581 D19 3.07685 0.00004 0.00086 0.00098 0.00183 3.07868 D20 -0.09328 0.00003 0.00097 0.00067 0.00164 -0.09164 D21 -0.85633 0.00005 0.00287 0.00022 0.00308 -0.85325 D22 2.23779 0.00004 0.00247 0.00002 0.00249 2.24028 D23 2.36744 -0.00005 -0.00091 -0.00025 -0.00116 2.36628 D24 -0.82162 -0.00006 -0.00131 -0.00045 -0.00176 -0.82338 D25 -0.00030 0.00001 0.00044 0.00004 0.00048 0.00018 D26 3.13312 0.00001 0.00017 0.00028 0.00045 3.13357 D27 -3.11457 0.00002 0.00034 0.00034 0.00068 -3.11389 D28 0.01884 0.00002 0.00007 0.00059 0.00065 0.01949 D29 -0.13280 0.00001 -0.00240 -0.00141 -0.00381 -0.13662 D30 3.01228 -0.00003 -0.00402 0.00011 -0.00391 3.00836 D31 2.98185 0.00000 -0.00230 -0.00170 -0.00400 2.97785 D32 -0.15626 -0.00004 -0.00392 -0.00018 -0.00411 -0.16036 D33 -0.17834 -0.00002 -0.00028 0.00017 -0.00011 -0.17844 D34 3.03546 -0.00001 -0.00032 0.00036 0.00003 3.03549 D35 3.01156 -0.00000 0.00011 0.00038 0.00050 3.01206 D36 -0.05783 0.00001 0.00007 0.00057 0.00064 -0.05720 D37 3.07251 -0.00005 -0.00345 0.00044 -0.00302 3.06949 D38 -0.09698 0.00002 -0.00131 -0.00092 -0.00223 -0.09922 D39 -0.13838 -0.00006 -0.00341 0.00027 -0.00315 -0.14153 D40 2.97532 0.00001 -0.00127 -0.00110 -0.00237 2.97295 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007688 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-1.523623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044679 -0.062006 -0.115931 2 6 0 -0.029703 -0.203987 1.270376 3 6 0 1.133750 -0.224409 2.036717 4 6 0 2.408745 -0.087902 1.457775 5 6 0 2.445423 0.045748 0.053192 6 6 0 1.288950 0.059179 -0.725958 7 1 0 1.387381 0.172502 -1.798126 8 7 0 3.723683 0.215214 -0.661453 9 8 0 4.744517 0.384357 0.007655 10 8 0 3.701061 0.182078 -1.890732 11 6 0 3.606087 -0.184127 2.319970 12 6 0 3.801839 0.468882 3.483901 13 6 0 2.963996 1.556827 4.015832 14 8 0 3.148462 2.060516 5.110013 15 1 0 2.155171 1.924875 3.352301 16 1 0 4.682284 0.241216 4.080018 17 1 0 4.371819 -0.881272 1.993490 18 1 0 1.070584 -0.380025 3.108528 19 1 0 -0.994032 -0.309065 1.758850 20 1 0 -0.857071 -0.048022 -0.719998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395542 0.000000 3 C 2.417921 1.393312 0.000000 4 C 2.840075 2.448392 1.406918 0.000000 5 C 2.409104 2.769504 2.393291 1.411404 0.000000 6 C 1.391053 2.406959 2.781525 2.458508 1.394519 7 H 2.165091 3.400819 3.863662 3.422263 2.136094 8 N 3.729546 4.242122 3.765786 2.512384 1.474241 9 O 4.722604 4.973307 4.186326 2.789571 2.324341 10 O 4.071685 4.905124 4.709689 3.599371 2.318200 11 C 4.316498 3.784312 2.488837 1.478604 2.557003 12 C 5.230380 4.475842 3.113470 2.521092 3.713310 13 C 5.311732 4.427215 3.231022 3.091454 4.272563 14 O 6.438094 5.474626 4.327251 4.301363 5.488624 15 H 4.520011 3.693256 2.719097 2.775751 3.807819 16 H 6.261414 5.504100 4.121162 3.486181 4.610540 17 H 4.883133 4.511652 3.304304 2.184053 2.887061 18 H 3.398640 2.149518 1.084890 2.144993 3.377357 19 H 2.157490 1.086084 2.147518 3.423222 3.855517 20 H 1.085471 2.161123 3.404990 3.925537 3.393093 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 N 2.440581 2.598492 0.000000 9 O 3.547516 3.817865 1.232240 0.000000 10 O 2.681432 2.315553 1.229933 2.175681 0.000000 11 C 3.834840 4.691328 3.010346 2.639317 4.227663 12 C 4.919896 5.815261 4.153844 3.602787 5.383223 13 C 5.247218 6.180952 4.924840 4.539870 6.109066 14 O 6.443733 7.374848 6.086530 5.602764 7.269410 15 H 4.567642 5.494289 4.636097 4.501618 5.737291 16 H 5.886022 6.738968 4.837473 4.075353 6.051128 17 H 4.217099 4.938994 2.944671 2.384169 4.082623 18 H 3.865730 4.947818 4.648226 4.868005 5.676968 19 H 3.394389 4.307564 5.328187 6.039740 5.966955 20 H 2.148705 2.499710 4.588685 5.665176 4.711701 11 12 13 14 15 11 C 0.000000 12 C 1.348879 0.000000 13 C 2.513792 1.472602 0.000000 14 O 3.610012 2.367370 1.218591 0.000000 15 H 2.760209 2.201988 1.109022 2.023506 0.000000 16 H 2.106391 1.087368 2.165055 2.592942 3.122592 17 H 1.085792 2.090243 3.466433 4.456841 3.825488 18 H 2.662513 2.884666 2.856502 3.778857 2.558968 19 H 4.635899 5.155713 4.923566 5.831421 4.176967 20 H 5.401825 6.296459 6.293185 7.381007 5.435949 16 17 18 19 20 16 H 0.000000 17 H 2.389554 0.000000 18 H 3.791320 3.520328 0.000000 19 H 6.157206 5.401373 2.467652 0.000000 20 H 7.335412 5.949673 4.299267 2.496315 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783251 2.281328 -0.230868 2 6 0 -0.492436 2.605446 0.188988 3 6 0 0.410026 1.597934 0.523353 4 6 0 0.069996 0.235463 0.436916 5 6 0 -1.245815 -0.054019 0.016318 6 6 0 -2.161188 0.945125 -0.313056 7 1 0 -3.152735 0.654009 -0.635794 8 7 0 -1.708419 -1.446109 -0.130209 9 8 0 -0.876885 -2.348627 -0.018723 10 8 0 -2.902380 -1.631403 -0.360115 11 6 0 1.052277 -0.781582 0.869365 12 6 0 2.350637 -0.836708 0.507844 13 6 0 2.989748 -0.028394 -0.544164 14 8 0 4.185117 -0.070082 -0.777228 15 1 0 2.317592 0.615668 -1.146925 16 1 0 3.000525 -1.576013 0.969845 17 1 0 0.689939 -1.521472 1.576626 18 1 0 1.396679 1.858469 0.891624 19 1 0 -0.186982 3.644784 0.266800 20 1 0 -2.492864 3.060660 -0.490364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617641 0.5959057 0.4212743 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.9800320470 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000060 0.000021 0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462661469 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015855 -0.000005241 -0.000011627 2 6 0.000001004 0.000012928 0.000010373 3 6 -0.000016205 -0.000008609 0.000004060 4 6 0.000003624 0.000015317 -0.000003789 5 6 0.000000549 0.000002271 0.000005842 6 6 0.000003636 0.000004209 -0.000014649 7 1 0.000008490 0.000002722 0.000001401 8 7 0.000062826 0.000020625 0.000054600 9 8 -0.000083781 -0.000019927 -0.000044726 10 8 -0.000008082 -0.000006267 -0.000007082 11 6 0.000022560 -0.000008887 -0.000000352 12 6 0.000000337 -0.000005845 -0.000007303 13 6 0.000002860 0.000008776 0.000003113 14 8 0.000000380 -0.000002938 0.000004133 15 1 -0.000008727 -0.000001169 -0.000004964 16 1 0.000003592 -0.000002221 0.000005155 17 1 -0.000002364 0.000005160 0.000005757 18 1 0.000001929 -0.000001982 -0.000000584 19 1 -0.000005977 -0.000003262 -0.000001996 20 1 -0.000002505 -0.000005661 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083781 RMS 0.000018124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096726 RMS 0.000012487 Search for a local minimum. Step number 15 out of a maximum of 100 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 8 7 9 11 10 12 13 14 15 DE= -1.49D-06 DEPred=-1.52D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 4.2426D-01 3.8471D-02 Trust test= 9.80D-01 RLast= 1.28D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 1 0 -1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00240 0.00541 0.00759 0.01348 0.01566 Eigenvalues --- 0.01749 0.01763 0.01764 0.01766 0.01775 Eigenvalues --- 0.01792 0.01936 0.02116 0.02332 0.03102 Eigenvalues --- 0.06974 0.11241 0.15589 0.15880 0.15944 Eigenvalues --- 0.15970 0.16006 0.16017 0.16051 0.20280 Eigenvalues --- 0.21866 0.21966 0.22113 0.22246 0.23953 Eigenvalues --- 0.24535 0.24809 0.26523 0.28977 0.31065 Eigenvalues --- 0.31315 0.34550 0.34692 0.34811 0.34812 Eigenvalues --- 0.34821 0.34862 0.35080 0.36668 0.38706 Eigenvalues --- 0.40801 0.41551 0.41760 0.43571 0.49841 Eigenvalues --- 0.64329 0.68095 0.76194 0.81605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-4.78025447D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85334 0.08594 0.05997 0.00075 Iteration 1 RMS(Cart)= 0.00016764 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00001 0.00000 0.00003 0.00004 2.63723 R2 2.62871 -0.00001 0.00000 -0.00001 -0.00000 2.62871 R3 2.05124 0.00000 0.00000 0.00000 0.00000 2.05125 R4 2.63298 0.00000 0.00001 0.00000 0.00002 2.63299 R5 2.05240 0.00000 -0.00000 0.00001 0.00001 2.05242 R6 2.65869 0.00002 -0.00000 0.00006 0.00006 2.65875 R7 2.05015 -0.00000 0.00001 -0.00001 -0.00000 2.05014 R8 2.66717 0.00000 0.00001 -0.00000 0.00000 2.66717 R9 2.79416 0.00002 -0.00002 0.00010 0.00008 2.79424 R10 2.63526 -0.00001 -0.00003 0.00001 -0.00001 2.63525 R11 2.78591 -0.00003 -0.00007 0.00003 -0.00004 2.78587 R12 2.04586 -0.00000 0.00000 -0.00001 -0.00000 2.04586 R13 2.32860 -0.00010 0.00003 -0.00018 -0.00016 2.32844 R14 2.32424 0.00001 -0.00004 0.00006 0.00002 2.32425 R15 2.54901 -0.00000 -0.00000 0.00001 0.00000 2.54902 R16 2.05185 -0.00001 -0.00002 0.00000 -0.00001 2.05184 R17 2.78281 0.00001 -0.00001 0.00006 0.00005 2.78286 R18 2.05483 0.00001 0.00000 0.00002 0.00002 2.05485 R19 2.30280 0.00000 0.00001 0.00000 0.00001 2.30281 R20 2.09575 0.00001 0.00001 0.00002 0.00003 2.09578 A1 2.08538 0.00000 -0.00000 0.00001 0.00001 2.08539 A2 2.10581 -0.00001 0.00002 -0.00005 -0.00003 2.10577 A3 2.09199 0.00000 -0.00002 0.00004 0.00002 2.09201 A4 2.09828 0.00000 -0.00003 0.00004 0.00000 2.09828 A5 2.09896 -0.00000 0.00001 -0.00004 -0.00002 2.09894 A6 2.08590 0.00000 0.00002 -0.00000 0.00002 2.08592 A7 2.12819 -0.00001 0.00003 -0.00004 -0.00001 2.12818 A8 2.09078 0.00000 -0.00002 0.00003 0.00002 2.09080 A9 2.06373 0.00000 -0.00002 0.00001 -0.00001 2.06372 A10 2.02890 -0.00001 -0.00001 -0.00002 -0.00004 2.02886 A11 2.08012 0.00001 -0.00007 0.00010 0.00003 2.08015 A12 2.17173 -0.00000 0.00007 -0.00008 -0.00001 2.17172 A13 2.13576 0.00002 -0.00002 0.00008 0.00006 2.13582 A14 2.11277 0.00001 0.00005 -0.00005 0.00000 2.11277 A15 2.03432 -0.00003 -0.00003 -0.00003 -0.00006 2.03427 A16 2.08970 -0.00001 0.00003 -0.00006 -0.00003 2.08967 A17 2.12321 0.00001 -0.00003 0.00010 0.00007 2.12328 A18 2.07024 -0.00000 0.00000 -0.00004 -0.00004 2.07020 A19 2.06107 -0.00001 -0.00007 0.00005 -0.00002 2.06105 A20 2.05494 -0.00001 0.00006 -0.00008 -0.00002 2.05492 A21 2.16717 0.00001 0.00001 0.00002 0.00003 2.16721 A22 2.20083 -0.00000 -0.00004 0.00002 -0.00002 2.20082 A23 2.02365 0.00001 0.00004 -0.00000 0.00004 2.02369 A24 2.05776 -0.00000 -0.00000 -0.00002 -0.00003 2.05773 A25 2.19787 -0.00000 -0.00002 0.00003 0.00001 2.19788 A26 2.08197 0.00000 0.00000 -0.00000 0.00000 2.08197 A27 2.00131 -0.00000 0.00002 -0.00002 -0.00000 2.00131 A28 2.14550 -0.00000 -0.00002 0.00001 -0.00001 2.14549 A29 2.03086 -0.00000 0.00003 -0.00004 -0.00002 2.03085 A30 2.10650 0.00000 -0.00000 0.00003 0.00003 2.10653 D1 -0.00025 -0.00000 -0.00006 -0.00017 -0.00022 -0.00048 D2 -3.13143 0.00000 0.00000 0.00004 0.00004 -3.13139 D3 3.13856 -0.00000 -0.00014 -0.00009 -0.00023 3.13833 D4 0.00738 0.00000 -0.00008 0.00012 0.00004 0.00741 D5 -0.00681 0.00000 0.00005 0.00013 0.00018 -0.00663 D6 -3.13994 0.00000 0.00008 -0.00004 0.00004 -3.13990 D7 3.13754 0.00000 0.00013 0.00006 0.00018 3.13773 D8 0.00441 0.00000 0.00016 -0.00012 0.00004 0.00446 D9 0.01436 0.00000 0.00003 0.00011 0.00014 0.01451 D10 -3.09347 0.00000 0.00007 0.00014 0.00021 -3.09326 D11 -3.13757 -0.00000 -0.00003 -0.00009 -0.00012 -3.13768 D12 0.03779 -0.00000 0.00001 -0.00006 -0.00005 0.03774 D13 -0.02016 -0.00000 0.00000 -0.00002 -0.00002 -0.02018 D14 -3.09009 0.00000 0.00014 0.00004 0.00018 -3.08992 D15 3.08817 -0.00000 -0.00003 -0.00005 -0.00008 3.08809 D16 0.01824 0.00000 0.00010 0.00001 0.00011 0.01835 D17 0.01295 0.00000 -0.00001 -0.00001 -0.00002 0.01292 D18 3.12581 0.00001 0.00003 0.00024 0.00028 3.12608 D19 3.07868 -0.00000 -0.00016 -0.00007 -0.00023 3.07845 D20 -0.09164 0.00000 -0.00012 0.00019 0.00007 -0.09157 D21 -0.85325 0.00000 -0.00010 -0.00002 -0.00012 -0.85337 D22 2.24028 -0.00000 -0.00006 -0.00013 -0.00020 2.24008 D23 2.36628 0.00000 0.00005 0.00004 0.00009 2.36636 D24 -0.82338 0.00000 0.00009 -0.00007 0.00002 -0.82337 D25 0.00018 -0.00000 -0.00002 -0.00004 -0.00006 0.00013 D26 3.13357 0.00000 -0.00005 0.00013 0.00008 3.13365 D27 -3.11389 -0.00001 -0.00006 -0.00029 -0.00035 -3.11424 D28 0.01949 -0.00000 -0.00009 -0.00012 -0.00021 0.01929 D29 -0.13662 0.00000 0.00026 -0.00018 0.00008 -0.13654 D30 3.00836 -0.00001 0.00007 -0.00015 -0.00007 3.00829 D31 2.97785 0.00001 0.00030 0.00006 0.00036 2.97821 D32 -0.16036 -0.00000 0.00011 0.00010 0.00021 -0.16015 D33 -0.17844 0.00000 -0.00002 0.00001 -0.00001 -0.17845 D34 3.03549 -0.00000 -0.00005 -0.00003 -0.00007 3.03542 D35 3.01206 0.00000 -0.00006 0.00012 0.00007 3.01212 D36 -0.05720 0.00000 -0.00008 0.00008 -0.00000 -0.05720 D37 3.06949 -0.00000 0.00002 -0.00003 -0.00001 3.06948 D38 -0.09922 0.00000 0.00017 -0.00004 0.00013 -0.09909 D39 -0.14153 -0.00000 0.00005 0.00001 0.00006 -0.14147 D40 2.97295 0.00000 0.00020 -0.00000 0.00020 2.97315 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.375914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4786 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4742 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2322 -DE/DX = -0.0001 ! ! R14 R(8,10) 1.2299 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3489 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0858 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4726 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2186 -DE/DX = 0.0 ! ! R20 R(13,15) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4835 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.654 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2224 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.2616 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.5133 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9364 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.793 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2433 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.2472 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.182 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4311 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.37 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.0529 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.558 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7313 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.651 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.616 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.0904 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7394 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.1699 -DE/DX = 0.0 ! ! A22 A(4,11,12) 126.0984 -DE/DX = 0.0 ! ! A23 A(4,11,17) 115.9465 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.9008 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.9289 -DE/DX = 0.0 ! ! A26 A(11,12,16) 119.2879 -DE/DX = 0.0 ! ! A27 A(13,12,16) 114.6667 -DE/DX = 0.0 ! ! A28 A(12,13,14) 122.928 -DE/DX = 0.0 ! ! A29 A(12,13,15) 116.3599 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.6937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0145 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.4178 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.826 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.4226 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3904 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9053 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.7679 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.253 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8229 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -177.2425 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.7693 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 2.1653 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1549 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.0493 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 176.9394 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 1.045 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7418 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.0956 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 176.3955 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -5.2508 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -48.8876 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 128.3585 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 135.5776 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -47.1763 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0106 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.5402 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -178.4128 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.1169 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -7.8275 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 172.3663 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 170.6181 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -9.1881 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -10.2239 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 173.9208 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 172.5781 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -3.2771 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 175.8688 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -5.6847 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -8.1088 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 170.3377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044679 -0.062006 -0.115931 2 6 0 -0.029703 -0.203987 1.270376 3 6 0 1.133750 -0.224409 2.036717 4 6 0 2.408745 -0.087902 1.457775 5 6 0 2.445423 0.045748 0.053192 6 6 0 1.288950 0.059179 -0.725958 7 1 0 1.387381 0.172502 -1.798126 8 7 0 3.723683 0.215214 -0.661453 9 8 0 4.744517 0.384357 0.007655 10 8 0 3.701061 0.182078 -1.890732 11 6 0 3.606087 -0.184127 2.319970 12 6 0 3.801839 0.468882 3.483901 13 6 0 2.963996 1.556827 4.015832 14 8 0 3.148462 2.060516 5.110013 15 1 0 2.155171 1.924875 3.352301 16 1 0 4.682284 0.241216 4.080018 17 1 0 4.371819 -0.881272 1.993490 18 1 0 1.070584 -0.380025 3.108528 19 1 0 -0.994032 -0.309065 1.758850 20 1 0 -0.857071 -0.048022 -0.719998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395542 0.000000 3 C 2.417921 1.393312 0.000000 4 C 2.840075 2.448392 1.406918 0.000000 5 C 2.409104 2.769504 2.393291 1.411404 0.000000 6 C 1.391053 2.406959 2.781525 2.458508 1.394519 7 H 2.165091 3.400819 3.863662 3.422263 2.136094 8 N 3.729546 4.242122 3.765786 2.512384 1.474241 9 O 4.722604 4.973307 4.186326 2.789571 2.324341 10 O 4.071685 4.905124 4.709689 3.599371 2.318200 11 C 4.316498 3.784312 2.488837 1.478604 2.557003 12 C 5.230380 4.475842 3.113470 2.521092 3.713310 13 C 5.311732 4.427215 3.231022 3.091454 4.272563 14 O 6.438094 5.474626 4.327251 4.301363 5.488624 15 H 4.520011 3.693256 2.719097 2.775751 3.807819 16 H 6.261414 5.504100 4.121162 3.486181 4.610540 17 H 4.883133 4.511652 3.304304 2.184053 2.887061 18 H 3.398640 2.149518 1.084890 2.144993 3.377357 19 H 2.157490 1.086084 2.147518 3.423222 3.855517 20 H 1.085471 2.161123 3.404990 3.925537 3.393093 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 N 2.440581 2.598492 0.000000 9 O 3.547516 3.817865 1.232240 0.000000 10 O 2.681432 2.315553 1.229933 2.175681 0.000000 11 C 3.834840 4.691328 3.010346 2.639317 4.227663 12 C 4.919896 5.815261 4.153844 3.602787 5.383223 13 C 5.247218 6.180952 4.924840 4.539870 6.109066 14 O 6.443733 7.374848 6.086530 5.602764 7.269410 15 H 4.567642 5.494289 4.636097 4.501618 5.737291 16 H 5.886022 6.738968 4.837473 4.075353 6.051128 17 H 4.217099 4.938994 2.944671 2.384169 4.082623 18 H 3.865730 4.947818 4.648226 4.868005 5.676968 19 H 3.394389 4.307564 5.328187 6.039740 5.966955 20 H 2.148705 2.499710 4.588685 5.665176 4.711701 11 12 13 14 15 11 C 0.000000 12 C 1.348879 0.000000 13 C 2.513792 1.472602 0.000000 14 O 3.610012 2.367370 1.218591 0.000000 15 H 2.760209 2.201988 1.109022 2.023506 0.000000 16 H 2.106391 1.087368 2.165055 2.592942 3.122592 17 H 1.085792 2.090243 3.466433 4.456841 3.825488 18 H 2.662513 2.884666 2.856502 3.778857 2.558968 19 H 4.635899 5.155713 4.923566 5.831421 4.176967 20 H 5.401825 6.296459 6.293185 7.381007 5.435949 16 17 18 19 20 16 H 0.000000 17 H 2.389554 0.000000 18 H 3.791320 3.520328 0.000000 19 H 6.157206 5.401373 2.467652 0.000000 20 H 7.335412 5.949673 4.299267 2.496315 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783251 2.281328 -0.230868 2 6 0 -0.492436 2.605446 0.188988 3 6 0 0.410026 1.597934 0.523353 4 6 0 0.069996 0.235463 0.436916 5 6 0 -1.245815 -0.054019 0.016318 6 6 0 -2.161188 0.945125 -0.313056 7 1 0 -3.152735 0.654009 -0.635794 8 7 0 -1.708419 -1.446109 -0.130209 9 8 0 -0.876885 -2.348627 -0.018723 10 8 0 -2.902380 -1.631403 -0.360115 11 6 0 1.052277 -0.781582 0.869365 12 6 0 2.350637 -0.836708 0.507844 13 6 0 2.989748 -0.028394 -0.544164 14 8 0 4.185117 -0.070082 -0.777228 15 1 0 2.317592 0.615668 -1.146925 16 1 0 3.000525 -1.576013 0.969845 17 1 0 0.689939 -1.521472 1.576626 18 1 0 1.396679 1.858469 0.891624 19 1 0 -0.186982 3.644784 0.266800 20 1 0 -2.492864 3.060660 -0.490364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617641 0.5959057 0.4212743 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19418 -19.19265 -19.14669 -14.58494 -10.27714 Alpha occ. eigenvalues -- -10.27192 -10.25210 -10.23589 -10.23374 -10.23347 Alpha occ. eigenvalues -- -10.23170 -10.23055 -10.21142 -1.23701 -1.06350 Alpha occ. eigenvalues -- -1.04046 -0.91015 -0.83144 -0.82198 -0.77265 Alpha occ. eigenvalues -- -0.71828 -0.67379 -0.63062 -0.61604 -0.58232 Alpha occ. eigenvalues -- -0.55282 -0.54516 -0.52512 -0.51844 -0.49929 Alpha occ. eigenvalues -- -0.48659 -0.47184 -0.46659 -0.42220 -0.42160 Alpha occ. eigenvalues -- -0.40614 -0.39727 -0.39574 -0.38103 -0.32887 Alpha occ. eigenvalues -- -0.32118 -0.31271 -0.29798 -0.29428 -0.27134 Alpha occ. eigenvalues -- -0.25348 Alpha virt. eigenvalues -- -0.10527 -0.07226 -0.03525 -0.01214 0.05763 Alpha virt. eigenvalues -- 0.06895 0.09858 0.12183 0.12968 0.14003 Alpha virt. eigenvalues -- 0.14227 0.16149 0.17447 0.18027 0.22577 Alpha virt. eigenvalues -- 0.25052 0.25682 0.26419 0.27717 0.28293 Alpha virt. eigenvalues -- 0.30799 0.36507 0.38135 0.40247 0.45786 Alpha virt. eigenvalues -- 0.48024 0.49013 0.49779 0.50704 0.52246 Alpha virt. eigenvalues -- 0.53493 0.54357 0.56161 0.56900 0.57175 Alpha virt. eigenvalues -- 0.57552 0.57697 0.59594 0.60689 0.62924 Alpha virt. eigenvalues -- 0.64021 0.66483 0.66908 0.68617 0.70150 Alpha virt. eigenvalues -- 0.71721 0.75492 0.76799 0.79351 0.80185 Alpha virt. eigenvalues -- 0.80873 0.81182 0.82857 0.83828 0.85321 Alpha virt. eigenvalues -- 0.86670 0.87105 0.89284 0.90248 0.91153 Alpha virt. eigenvalues -- 0.93416 0.94610 0.96178 0.98300 1.00136 Alpha virt. eigenvalues -- 1.00243 1.01720 1.03086 1.05087 1.05906 Alpha virt. eigenvalues -- 1.08940 1.09817 1.11031 1.13600 1.18778 Alpha virt. eigenvalues -- 1.20301 1.23710 1.26834 1.28622 1.32719 Alpha virt. eigenvalues -- 1.34552 1.39312 1.39593 1.41518 1.43682 Alpha virt. eigenvalues -- 1.44443 1.44926 1.46669 1.48253 1.52059 Alpha virt. eigenvalues -- 1.53902 1.55557 1.61395 1.68434 1.69207 Alpha virt. eigenvalues -- 1.71329 1.74469 1.76633 1.77803 1.78689 Alpha virt. eigenvalues -- 1.79827 1.81044 1.82888 1.84660 1.88466 Alpha virt. eigenvalues -- 1.88576 1.91159 1.93202 1.95697 1.97526 Alpha virt. eigenvalues -- 1.98556 2.00742 2.02886 2.06802 2.09242 Alpha virt. eigenvalues -- 2.10786 2.12015 2.12853 2.13432 2.14595 Alpha virt. eigenvalues -- 2.19657 2.23340 2.24703 2.26519 2.28435 Alpha virt. eigenvalues -- 2.36445 2.40219 2.42982 2.47054 2.51582 Alpha virt. eigenvalues -- 2.55783 2.58097 2.58520 2.59590 2.60805 Alpha virt. eigenvalues -- 2.61937 2.66695 2.69101 2.70819 2.73905 Alpha virt. eigenvalues -- 2.80337 2.85676 2.89243 2.90141 2.94108 Alpha virt. eigenvalues -- 2.98956 3.05607 3.07232 3.20401 3.39308 Alpha virt. eigenvalues -- 3.72955 3.83570 3.90346 3.98076 4.05473 Alpha virt. eigenvalues -- 4.05938 4.09861 4.14966 4.24281 4.30730 Alpha virt. eigenvalues -- 4.35485 4.46618 4.69930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890242 0.528041 -0.023222 -0.032677 -0.008585 0.484852 2 C 0.528041 4.887367 0.495078 -0.025011 -0.049770 -0.023162 3 C -0.023222 0.495078 4.999327 0.504620 0.006312 -0.056164 4 C -0.032677 -0.025011 0.504620 4.857329 0.443110 -0.061959 5 C -0.008585 -0.049770 0.006312 0.443110 5.006533 0.449703 6 C 0.484852 -0.023162 -0.056164 -0.061959 0.449703 5.078771 7 H -0.036205 0.004107 0.000242 0.005200 -0.027501 0.347207 8 N 0.004404 -0.000199 0.005109 -0.038350 0.162784 -0.052673 9 O -0.000047 -0.000001 0.000421 -0.019966 -0.070171 0.007638 10 O 0.001212 -0.000011 -0.000059 0.004452 -0.094515 -0.000356 11 C -0.000423 0.008089 -0.067187 0.367486 -0.050858 0.008984 12 C 0.000030 0.000464 -0.006104 -0.030224 0.003607 -0.000181 13 C -0.000006 -0.000293 -0.001873 -0.010017 -0.000092 0.000009 14 O 0.000000 -0.000003 -0.000097 0.000128 -0.000000 -0.000000 15 H -0.000017 0.000324 0.003863 0.003939 -0.000556 0.000018 16 H -0.000000 0.000004 0.000021 0.003808 -0.000103 0.000002 17 H 0.000016 -0.000144 0.003325 -0.040139 -0.005925 -0.000123 18 H 0.004539 -0.038283 0.360201 -0.044082 0.005228 0.000454 19 H -0.039803 0.360767 -0.036175 0.003705 0.000739 0.004172 20 H 0.363296 -0.039756 0.004410 0.000738 0.003313 -0.037438 7 8 9 10 11 12 1 C -0.036205 0.004404 -0.000047 0.001212 -0.000423 0.000030 2 C 0.004107 -0.000199 -0.000001 -0.000011 0.008089 0.000464 3 C 0.000242 0.005109 0.000421 -0.000059 -0.067187 -0.006104 4 C 0.005200 -0.038350 -0.019966 0.004452 0.367486 -0.030224 5 C -0.027501 0.162784 -0.070171 -0.094515 -0.050858 0.003607 6 C 0.347207 -0.052673 0.007638 -0.000356 0.008984 -0.000181 7 H 0.511653 -0.013173 0.000229 0.020200 -0.000104 0.000001 8 N -0.013173 6.013247 0.265220 0.293806 -0.015671 0.000456 9 O 0.000229 0.265220 8.296056 -0.097438 0.007626 -0.000982 10 O 0.020200 0.293806 -0.097438 8.258555 0.000188 -0.000001 11 C -0.000104 -0.015671 0.007626 0.000188 5.077241 0.475573 12 C 0.000001 0.000456 -0.000982 -0.000001 0.475573 5.229276 13 C 0.000000 -0.000016 -0.000042 -0.000000 -0.010424 0.342932 14 O -0.000000 0.000000 0.000000 0.000000 0.005247 -0.061654 15 H -0.000000 -0.000014 0.000007 0.000000 0.009496 -0.118115 16 H -0.000000 -0.000007 -0.000014 0.000000 -0.031950 0.350362 17 H 0.000001 0.000268 0.004768 -0.000061 0.349916 -0.025764 18 H 0.000013 -0.000061 0.000007 0.000001 -0.006531 0.005665 19 H -0.000141 0.000004 -0.000000 0.000000 -0.000168 -0.000006 20 H -0.004599 -0.000073 0.000001 0.000001 0.000008 0.000000 13 14 15 16 17 18 1 C -0.000006 0.000000 -0.000017 -0.000000 0.000016 0.004539 2 C -0.000293 -0.000003 0.000324 0.000004 -0.000144 -0.038283 3 C -0.001873 -0.000097 0.003863 0.000021 0.003325 0.360201 4 C -0.010017 0.000128 0.003939 0.003808 -0.040139 -0.044082 5 C -0.000092 -0.000000 -0.000556 -0.000103 -0.005925 0.005228 6 C 0.000009 -0.000000 0.000018 0.000002 -0.000123 0.000454 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000013 8 N -0.000016 0.000000 -0.000014 -0.000007 0.000268 -0.000061 9 O -0.000042 0.000000 0.000007 -0.000014 0.004768 0.000007 10 O -0.000000 0.000000 0.000000 0.000000 -0.000061 0.000001 11 C -0.010424 0.005247 0.009496 -0.031950 0.349916 -0.006531 12 C 0.342932 -0.061654 -0.118115 0.350362 -0.025764 0.005665 13 C 4.610631 0.527810 0.347632 -0.034238 0.003635 0.001373 14 O 0.527810 7.986006 -0.053049 0.001758 -0.000063 -0.000055 15 H 0.347632 -0.053049 0.690221 0.005540 -0.000168 -0.001342 16 H -0.034238 0.001758 0.005540 0.549239 -0.006981 -0.000145 17 H 0.003635 -0.000063 -0.000168 -0.006981 0.535181 0.000179 18 H 0.001373 -0.000055 -0.001342 -0.000145 0.000179 0.553916 19 H -0.000002 0.000000 -0.000013 -0.000000 0.000002 -0.004982 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000162 19 20 1 C -0.039803 0.363296 2 C 0.360767 -0.039756 3 C -0.036175 0.004410 4 C 0.003705 0.000738 5 C 0.000739 0.003313 6 C 0.004172 -0.037438 7 H -0.000141 -0.004599 8 N 0.000004 -0.000073 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000008 12 C -0.000006 0.000000 13 C -0.000002 0.000000 14 O 0.000000 0.000000 15 H -0.000013 0.000000 16 H -0.000000 0.000000 17 H 0.000002 -0.000000 18 H -0.004982 -0.000162 19 H 0.558740 -0.004713 20 H -0.004713 0.557130 Mulliken charges: 1 1 C -0.135648 2 C -0.107609 3 C -0.192048 4 C 0.107912 5 C 0.226748 6 C -0.149756 7 H 0.192870 8 N 0.374940 9 O -0.393312 10 O -0.385972 11 C -0.126542 12 C -0.165333 13 C 0.222980 14 O -0.406029 15 H 0.112234 16 H 0.162705 17 H 0.182074 18 H 0.164067 19 H 0.157873 20 H 0.157845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022198 2 C 0.050264 3 C -0.027982 4 C 0.107912 5 C 0.226748 6 C 0.043114 8 N 0.374940 9 O -0.393312 10 O -0.385972 11 C 0.055533 12 C -0.002628 13 C 0.335214 14 O -0.406029 Electronic spatial extent (au): = 2517.1547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1512 Y= 4.0723 Z= 1.5139 Tot= 4.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.2951 YY= -70.6330 ZZ= -72.3234 XY= -7.7971 XZ= 5.4656 YZ= -2.3374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2113 YY= 7.4509 ZZ= 5.7604 XY= -7.7971 XZ= 5.4656 YZ= -2.3374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.0394 YYY= 24.9317 ZZZ= -4.3766 XYY= 8.3325 XXY= 14.1650 XXZ= 18.1393 XZZ= -2.5751 YZZ= -12.6266 YYZ= 2.8444 XYZ= 3.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.8339 YYYY= -983.5802 ZZZZ= -179.2826 XXXY= -44.4073 XXXZ= 94.1530 YYYX= -24.3804 YYYZ= -4.9134 ZZZX= -4.3767 ZZZY= -1.3529 XXYY= -486.0603 XXZZ= -363.4471 YYZZ= -201.2642 XXYZ= -17.7326 YYXZ= 7.6250 ZZXY= 10.5804 N-N= 7.299800320470D+02 E-N=-2.922299721950D+03 KE= 6.217616747672D+02 B after Tr= 0.037515 -0.074035 -0.130324 Rot= 0.999911 -0.003317 0.011670 0.005465 Ang= -1.52 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 N,5,B7,4,A6,3,D5,0 O,8,B8,5,A7,4,D6,0 O,8,B9,5,A8,4,D7,0 C,4,B10,3,A9,2,D8,0 C,11,B11,4,A10,3,D9,0 C,12,B12,11,A11,4,D10,0 O,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,12,B15,11,A14,4,D13,0 H,11,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.39554202 B2=1.39331218 B3=1.40691817 B4=1.41140405 B5=1.39451942 B6=1.08262361 B7=1.47424116 B8=1.23224028 B9=1.22993283 B10=1.47860361 B11=1.34887915 B12=1.47260162 B13=1.21859071 B14=1.1090225 B15=1.08736839 B16=1.08579227 B17=1.08489004 B18=1.08608387 B19=1.08547058 A1=120.2224319 A2=121.93639135 A3=116.24724267 A4=122.36995362 A5=118.61598116 A6=121.05292415 A7=118.0903627 A8=117.73944614 A9=119.1819574 A10=126.09835546 A11=125.92891347 A12=122.92797325 A13=116.35993273 A14=119.28785207 A15=115.9464557 A16=119.79300611 A17=120.26159166 A18=120.65395753 D1=0.82289867 D2=-1.15488569 D3=0.74179117 D4=179.54021167 D5=179.09556578 D6=-7.82753252 D7=172.36633857 D8=-177.04926112 D9=-48.88756587 D10=-10.22393501 D11=175.86881002 D12=-5.68470249 D13=173.92078175 D14=128.35851337 D15=-177.24253395 D16=-179.41780242 D17=179.825975 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-34\FOpt\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N A antianti \\0,1\C,0.0446794645,-0.0620055805,-0.1159309551\C,-0.0297030612,-0.20 39872932,1.2703756303\C,1.13374999,-0.2244093744,2.0367167804\C,2.4087 445687,-0.0879015375,1.4577753528\C,2.4454228785,0.045747648,0.0531921 425\C,1.2889502229,0.0591794964,-0.7259580274\H,1.3873805085,0.1725019 793,-1.7981256332\N,3.7236834371,0.2152139587,-0.6614532949\O,4.744516 8176,0.3843565563,0.0076551341\O,3.7010607209,0.1820775614,-1.89073152 01\C,3.6060874268,-0.1841267924,2.3199698873\C,3.8018389362,0.46888193 49,3.483901121\C,2.9639960464,1.5568270521,4.0158317983\O,3.1484618218 ,2.0605160161,5.1100132788\H,2.1551708594,1.9248751168,3.3523008389\H, 4.6822835543,0.2412162312,4.08001824\H,4.3718187975,-0.8812719201,1.99 3490193\H,1.0705842623,-0.3800253159,3.1085284063\H,-0.9940319513,-0.3 09064557,1.758849517\H,-0.857070725,-0.0480220315,-0.7199983596\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-627.4626615\RMSD=4.178e-09\RMSF=1.81 2e-05\Dipole=-1.6159787,-0.9245833,-0.4144677\Quadrupole=7.4528988,1.6 81474,-9.1343727,-1.0491964,4.0948032,-6.0922781\PG=C01 [X(C9H7N1O3)]\ \@ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 33 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 47.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 16:00:10 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" ------------------ C9H7O3N A antianti ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0446794645,-0.0620055805,-0.1159309551 C,0,-0.0297030612,-0.2039872932,1.2703756303 C,0,1.13374999,-0.2244093744,2.0367167804 C,0,2.4087445687,-0.0879015375,1.4577753528 C,0,2.4454228785,0.045747648,0.0531921425 C,0,1.2889502229,0.0591794964,-0.7259580274 H,0,1.3873805085,0.1725019793,-1.7981256332 N,0,3.7236834371,0.2152139587,-0.6614532949 O,0,4.7445168176,0.3843565563,0.0076551341 O,0,3.7010607209,0.1820775614,-1.8907315201 C,0,3.6060874268,-0.1841267924,2.3199698873 C,0,3.8018389362,0.4688819349,3.483901121 C,0,2.9639960464,1.5568270521,4.0158317983 O,0,3.1484618218,2.0605160161,5.1100132788 H,0,2.1551708594,1.9248751168,3.3523008389 H,0,4.6822835543,0.2412162312,4.08001824 H,0,4.3718187975,-0.8812719201,1.993490193 H,0,1.0705842623,-0.3800253159,3.1085284063 H,0,-0.9940319513,-0.309064557,1.758849517 H,0,-0.857070725,-0.0480220315,-0.7199983596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3911 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4069 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4786 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3945 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4742 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2322 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2299 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3489 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4726 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2186 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4835 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.654 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2224 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.2616 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.5133 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9364 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.793 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.2433 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.2472 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.182 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4311 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.37 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.0529 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.558 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7313 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.651 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.616 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 118.0904 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.7394 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 124.1699 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 126.0984 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 115.9465 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 117.9008 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 125.9289 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 119.2879 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 114.6667 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 122.928 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 116.3599 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 120.6937 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0145 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) -179.4178 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 179.826 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) 0.4226 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3904 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9053 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) 179.7679 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) 0.253 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.8229 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) -177.2425 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.7693 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) 2.1653 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1549 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.0493 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 176.9394 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) 1.045 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.7418 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.0956 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 176.3955 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -5.2508 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) -48.8876 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) 128.3585 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 135.5776 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) -47.1763 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0106 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.5402 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -178.4128 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 1.1169 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -7.8275 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 172.3663 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 170.6181 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -9.1881 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) -10.2239 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) 173.9208 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) 172.5781 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) -3.2771 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 175.8688 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) -5.6847 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) -8.1088 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) 170.3377 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044679 -0.062006 -0.115931 2 6 0 -0.029703 -0.203987 1.270376 3 6 0 1.133750 -0.224409 2.036717 4 6 0 2.408745 -0.087902 1.457775 5 6 0 2.445423 0.045748 0.053192 6 6 0 1.288950 0.059179 -0.725958 7 1 0 1.387381 0.172502 -1.798126 8 7 0 3.723683 0.215214 -0.661453 9 8 0 4.744517 0.384357 0.007655 10 8 0 3.701061 0.182078 -1.890732 11 6 0 3.606087 -0.184127 2.319970 12 6 0 3.801839 0.468882 3.483901 13 6 0 2.963996 1.556827 4.015832 14 8 0 3.148462 2.060516 5.110013 15 1 0 2.155171 1.924875 3.352301 16 1 0 4.682284 0.241216 4.080018 17 1 0 4.371819 -0.881272 1.993490 18 1 0 1.070584 -0.380025 3.108528 19 1 0 -0.994032 -0.309065 1.758850 20 1 0 -0.857071 -0.048022 -0.719998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395542 0.000000 3 C 2.417921 1.393312 0.000000 4 C 2.840075 2.448392 1.406918 0.000000 5 C 2.409104 2.769504 2.393291 1.411404 0.000000 6 C 1.391053 2.406959 2.781525 2.458508 1.394519 7 H 2.165091 3.400819 3.863662 3.422263 2.136094 8 N 3.729546 4.242122 3.765786 2.512384 1.474241 9 O 4.722604 4.973307 4.186326 2.789571 2.324341 10 O 4.071685 4.905124 4.709689 3.599371 2.318200 11 C 4.316498 3.784312 2.488837 1.478604 2.557003 12 C 5.230380 4.475842 3.113470 2.521092 3.713310 13 C 5.311732 4.427215 3.231022 3.091454 4.272563 14 O 6.438094 5.474626 4.327251 4.301363 5.488624 15 H 4.520011 3.693256 2.719097 2.775751 3.807819 16 H 6.261414 5.504100 4.121162 3.486181 4.610540 17 H 4.883133 4.511652 3.304304 2.184053 2.887061 18 H 3.398640 2.149518 1.084890 2.144993 3.377357 19 H 2.157490 1.086084 2.147518 3.423222 3.855517 20 H 1.085471 2.161123 3.404990 3.925537 3.393093 6 7 8 9 10 6 C 0.000000 7 H 1.082624 0.000000 8 N 2.440581 2.598492 0.000000 9 O 3.547516 3.817865 1.232240 0.000000 10 O 2.681432 2.315553 1.229933 2.175681 0.000000 11 C 3.834840 4.691328 3.010346 2.639317 4.227663 12 C 4.919896 5.815261 4.153844 3.602787 5.383223 13 C 5.247218 6.180952 4.924840 4.539870 6.109066 14 O 6.443733 7.374848 6.086530 5.602764 7.269410 15 H 4.567642 5.494289 4.636097 4.501618 5.737291 16 H 5.886022 6.738968 4.837473 4.075353 6.051128 17 H 4.217099 4.938994 2.944671 2.384169 4.082623 18 H 3.865730 4.947818 4.648226 4.868005 5.676968 19 H 3.394389 4.307564 5.328187 6.039740 5.966955 20 H 2.148705 2.499710 4.588685 5.665176 4.711701 11 12 13 14 15 11 C 0.000000 12 C 1.348879 0.000000 13 C 2.513792 1.472602 0.000000 14 O 3.610012 2.367370 1.218591 0.000000 15 H 2.760209 2.201988 1.109022 2.023506 0.000000 16 H 2.106391 1.087368 2.165055 2.592942 3.122592 17 H 1.085792 2.090243 3.466433 4.456841 3.825488 18 H 2.662513 2.884666 2.856502 3.778857 2.558968 19 H 4.635899 5.155713 4.923566 5.831421 4.176967 20 H 5.401825 6.296459 6.293185 7.381007 5.435949 16 17 18 19 20 16 H 0.000000 17 H 2.389554 0.000000 18 H 3.791320 3.520328 0.000000 19 H 6.157206 5.401373 2.467652 0.000000 20 H 7.335412 5.949673 4.299267 2.496315 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783251 2.281328 -0.230868 2 6 0 -0.492436 2.605446 0.188988 3 6 0 0.410026 1.597934 0.523353 4 6 0 0.069996 0.235463 0.436916 5 6 0 -1.245815 -0.054019 0.016318 6 6 0 -2.161188 0.945125 -0.313056 7 1 0 -3.152735 0.654009 -0.635794 8 7 0 -1.708419 -1.446109 -0.130209 9 8 0 -0.876885 -2.348627 -0.018723 10 8 0 -2.902380 -1.631403 -0.360115 11 6 0 1.052277 -0.781582 0.869365 12 6 0 2.350637 -0.836708 0.507844 13 6 0 2.989748 -0.028394 -0.544164 14 8 0 4.185117 -0.070082 -0.777228 15 1 0 2.317592 0.615668 -1.146925 16 1 0 3.000525 -1.576013 0.969845 17 1 0 0.689939 -1.521472 1.576626 18 1 0 1.396679 1.858469 0.891624 19 1 0 -0.186982 3.644784 0.266800 20 1 0 -2.492864 3.060660 -0.490364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1617641 0.5959057 0.4212743 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.9800320470 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305114.kestrel.chem.wisc.edu/Gau-82618.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=247036652. 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) = -627.462661469 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 209 NOA= 46 NOB= 46 NVA= 163 NVB= 163 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=247038269. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.19D-14 1.59D-09 XBig12= 2.69D+02 7.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.19D-14 1.59D-09 XBig12= 9.95D+01 3.98D+00. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 8.58D-01 1.54D-01. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 4.42D-03 1.06D-02. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 8.96D-06 3.45D-04. 53 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 9.91D-09 9.39D-06. 13 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 1.05D-11 3.43D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 9.34D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 369 with 63 vectors. Isotropic polarizability for W= 0.000000 113.18 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19418 -19.19265 -19.14669 -14.58494 -10.27714 Alpha occ. eigenvalues -- -10.27192 -10.25210 -10.23589 -10.23374 -10.23347 Alpha occ. eigenvalues -- -10.23170 -10.23055 -10.21142 -1.23701 -1.06350 Alpha occ. eigenvalues -- -1.04046 -0.91015 -0.83144 -0.82198 -0.77265 Alpha occ. eigenvalues -- -0.71828 -0.67379 -0.63062 -0.61604 -0.58232 Alpha occ. eigenvalues -- -0.55282 -0.54516 -0.52512 -0.51844 -0.49929 Alpha occ. eigenvalues -- -0.48659 -0.47184 -0.46659 -0.42220 -0.42160 Alpha occ. eigenvalues -- -0.40614 -0.39727 -0.39574 -0.38103 -0.32887 Alpha occ. eigenvalues -- -0.32118 -0.31271 -0.29798 -0.29428 -0.27134 Alpha occ. eigenvalues -- -0.25348 Alpha virt. eigenvalues -- -0.10527 -0.07226 -0.03525 -0.01214 0.05763 Alpha virt. eigenvalues -- 0.06895 0.09858 0.12183 0.12968 0.14003 Alpha virt. eigenvalues -- 0.14227 0.16149 0.17447 0.18027 0.22577 Alpha virt. eigenvalues -- 0.25052 0.25682 0.26419 0.27717 0.28293 Alpha virt. eigenvalues -- 0.30799 0.36507 0.38135 0.40247 0.45786 Alpha virt. eigenvalues -- 0.48024 0.49013 0.49779 0.50704 0.52246 Alpha virt. eigenvalues -- 0.53493 0.54357 0.56161 0.56900 0.57175 Alpha virt. eigenvalues -- 0.57552 0.57697 0.59594 0.60689 0.62924 Alpha virt. eigenvalues -- 0.64021 0.66483 0.66908 0.68617 0.70150 Alpha virt. eigenvalues -- 0.71721 0.75492 0.76799 0.79351 0.80185 Alpha virt. eigenvalues -- 0.80873 0.81182 0.82857 0.83828 0.85321 Alpha virt. eigenvalues -- 0.86670 0.87105 0.89284 0.90248 0.91153 Alpha virt. eigenvalues -- 0.93416 0.94610 0.96178 0.98300 1.00136 Alpha virt. eigenvalues -- 1.00243 1.01720 1.03086 1.05087 1.05906 Alpha virt. eigenvalues -- 1.08940 1.09817 1.11031 1.13600 1.18778 Alpha virt. eigenvalues -- 1.20301 1.23710 1.26834 1.28622 1.32719 Alpha virt. eigenvalues -- 1.34552 1.39312 1.39593 1.41518 1.43682 Alpha virt. eigenvalues -- 1.44443 1.44926 1.46669 1.48253 1.52059 Alpha virt. eigenvalues -- 1.53902 1.55557 1.61395 1.68434 1.69207 Alpha virt. eigenvalues -- 1.71329 1.74469 1.76633 1.77803 1.78689 Alpha virt. eigenvalues -- 1.79827 1.81044 1.82888 1.84660 1.88466 Alpha virt. eigenvalues -- 1.88576 1.91159 1.93202 1.95697 1.97526 Alpha virt. eigenvalues -- 1.98556 2.00742 2.02886 2.06802 2.09242 Alpha virt. eigenvalues -- 2.10786 2.12015 2.12853 2.13432 2.14595 Alpha virt. eigenvalues -- 2.19657 2.23340 2.24703 2.26519 2.28435 Alpha virt. eigenvalues -- 2.36445 2.40219 2.42982 2.47054 2.51582 Alpha virt. eigenvalues -- 2.55783 2.58097 2.58520 2.59590 2.60805 Alpha virt. eigenvalues -- 2.61937 2.66695 2.69101 2.70819 2.73905 Alpha virt. eigenvalues -- 2.80337 2.85676 2.89243 2.90141 2.94108 Alpha virt. eigenvalues -- 2.98956 3.05607 3.07232 3.20401 3.39308 Alpha virt. eigenvalues -- 3.72955 3.83570 3.90346 3.98076 4.05473 Alpha virt. eigenvalues -- 4.05938 4.09861 4.14966 4.24281 4.30730 Alpha virt. eigenvalues -- 4.35485 4.46618 4.69930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890242 0.528041 -0.023222 -0.032677 -0.008585 0.484852 2 C 0.528041 4.887367 0.495078 -0.025011 -0.049770 -0.023162 3 C -0.023222 0.495078 4.999327 0.504620 0.006312 -0.056164 4 C -0.032677 -0.025011 0.504620 4.857329 0.443110 -0.061959 5 C -0.008585 -0.049770 0.006312 0.443110 5.006533 0.449703 6 C 0.484852 -0.023162 -0.056164 -0.061959 0.449703 5.078771 7 H -0.036205 0.004107 0.000242 0.005200 -0.027501 0.347207 8 N 0.004404 -0.000199 0.005109 -0.038350 0.162784 -0.052673 9 O -0.000047 -0.000001 0.000421 -0.019966 -0.070171 0.007638 10 O 0.001212 -0.000011 -0.000059 0.004452 -0.094515 -0.000356 11 C -0.000423 0.008089 -0.067187 0.367486 -0.050858 0.008984 12 C 0.000030 0.000464 -0.006104 -0.030224 0.003607 -0.000181 13 C -0.000006 -0.000293 -0.001873 -0.010017 -0.000092 0.000009 14 O 0.000000 -0.000003 -0.000097 0.000128 -0.000000 -0.000000 15 H -0.000017 0.000324 0.003863 0.003939 -0.000556 0.000018 16 H -0.000000 0.000004 0.000021 0.003808 -0.000103 0.000002 17 H 0.000016 -0.000144 0.003325 -0.040139 -0.005925 -0.000123 18 H 0.004539 -0.038283 0.360201 -0.044082 0.005228 0.000454 19 H -0.039803 0.360767 -0.036175 0.003705 0.000739 0.004172 20 H 0.363296 -0.039756 0.004410 0.000738 0.003313 -0.037438 7 8 9 10 11 12 1 C -0.036205 0.004404 -0.000047 0.001212 -0.000423 0.000030 2 C 0.004107 -0.000199 -0.000001 -0.000011 0.008089 0.000464 3 C 0.000242 0.005109 0.000421 -0.000059 -0.067187 -0.006104 4 C 0.005200 -0.038350 -0.019966 0.004452 0.367486 -0.030224 5 C -0.027501 0.162784 -0.070171 -0.094515 -0.050858 0.003607 6 C 0.347207 -0.052673 0.007638 -0.000356 0.008984 -0.000181 7 H 0.511653 -0.013173 0.000229 0.020200 -0.000104 0.000001 8 N -0.013173 6.013247 0.265220 0.293806 -0.015671 0.000456 9 O 0.000229 0.265220 8.296056 -0.097438 0.007626 -0.000982 10 O 0.020200 0.293806 -0.097438 8.258555 0.000188 -0.000001 11 C -0.000104 -0.015671 0.007626 0.000188 5.077241 0.475573 12 C 0.000001 0.000456 -0.000982 -0.000001 0.475573 5.229276 13 C 0.000000 -0.000016 -0.000042 -0.000000 -0.010424 0.342932 14 O -0.000000 0.000000 0.000000 0.000000 0.005247 -0.061654 15 H -0.000000 -0.000014 0.000007 0.000000 0.009496 -0.118115 16 H -0.000000 -0.000007 -0.000014 0.000000 -0.031950 0.350362 17 H 0.000001 0.000268 0.004768 -0.000061 0.349916 -0.025764 18 H 0.000013 -0.000061 0.000007 0.000001 -0.006531 0.005665 19 H -0.000141 0.000004 -0.000000 0.000000 -0.000168 -0.000006 20 H -0.004599 -0.000073 0.000001 0.000001 0.000008 0.000000 13 14 15 16 17 18 1 C -0.000006 0.000000 -0.000017 -0.000000 0.000016 0.004539 2 C -0.000293 -0.000003 0.000324 0.000004 -0.000144 -0.038283 3 C -0.001873 -0.000097 0.003863 0.000021 0.003325 0.360201 4 C -0.010017 0.000128 0.003939 0.003808 -0.040139 -0.044082 5 C -0.000092 -0.000000 -0.000556 -0.000103 -0.005925 0.005228 6 C 0.000009 -0.000000 0.000018 0.000002 -0.000123 0.000454 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000013 8 N -0.000016 0.000000 -0.000014 -0.000007 0.000268 -0.000061 9 O -0.000042 0.000000 0.000007 -0.000014 0.004768 0.000007 10 O -0.000000 0.000000 0.000000 0.000000 -0.000061 0.000001 11 C -0.010424 0.005247 0.009496 -0.031950 0.349916 -0.006531 12 C 0.342932 -0.061654 -0.118115 0.350362 -0.025764 0.005665 13 C 4.610631 0.527810 0.347632 -0.034238 0.003635 0.001373 14 O 0.527810 7.986005 -0.053049 0.001758 -0.000063 -0.000055 15 H 0.347632 -0.053049 0.690220 0.005540 -0.000168 -0.001342 16 H -0.034238 0.001758 0.005540 0.549239 -0.006981 -0.000145 17 H 0.003635 -0.000063 -0.000168 -0.006981 0.535181 0.000179 18 H 0.001373 -0.000055 -0.001342 -0.000145 0.000179 0.553916 19 H -0.000002 0.000000 -0.000013 -0.000000 0.000002 -0.004982 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000162 19 20 1 C -0.039803 0.363296 2 C 0.360767 -0.039756 3 C -0.036175 0.004410 4 C 0.003705 0.000738 5 C 0.000739 0.003313 6 C 0.004172 -0.037438 7 H -0.000141 -0.004599 8 N 0.000004 -0.000073 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000008 12 C -0.000006 0.000000 13 C -0.000002 0.000000 14 O 0.000000 0.000000 15 H -0.000013 0.000000 16 H -0.000000 0.000000 17 H 0.000002 -0.000000 18 H -0.004982 -0.000162 19 H 0.558740 -0.004713 20 H -0.004713 0.557130 Mulliken charges: 1 1 C -0.135648 2 C -0.107609 3 C -0.192048 4 C 0.107911 5 C 0.226748 6 C -0.149755 7 H 0.192870 8 N 0.374940 9 O -0.393312 10 O -0.385972 11 C -0.126541 12 C -0.165334 13 C 0.222980 14 O -0.406029 15 H 0.112234 16 H 0.162705 17 H 0.182074 18 H 0.164067 19 H 0.157873 20 H 0.157845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022198 2 C 0.050264 3 C -0.027981 4 C 0.107911 5 C 0.226748 6 C 0.043114 8 N 0.374940 9 O -0.393312 10 O -0.385972 11 C 0.055533 12 C -0.002628 13 C 0.335214 14 O -0.406029 APT charges: 1 1 C -0.077628 2 C 0.100225 3 C -0.126528 4 C 0.079208 5 C -0.089574 6 C -0.039877 7 H 0.096265 8 N 1.161751 9 O -0.632170 10 O -0.653044 11 C 0.219106 12 C -0.243931 13 C 0.786794 14 O -0.699286 15 H -0.050866 16 H 0.024511 17 H 0.029669 18 H 0.043461 19 H 0.036347 20 H 0.035567 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042060 2 C 0.136572 3 C -0.083067 4 C 0.079208 5 C -0.089574 6 C 0.056388 8 N 1.161751 9 O -0.632170 10 O -0.653044 11 C 0.248775 12 C -0.219421 13 C 0.735928 14 O -0.699286 Electronic spatial extent (au): = 2517.1547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1512 Y= 4.0723 Z= 1.5139 Tot= 4.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.2951 YY= -70.6330 ZZ= -72.3234 XY= -7.7971 XZ= 5.4656 YZ= -2.3374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2113 YY= 7.4509 ZZ= 5.7604 XY= -7.7971 XZ= 5.4656 YZ= -2.3374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.0393 YYY= 24.9317 ZZZ= -4.3766 XYY= 8.3325 XXY= 14.1650 XXZ= 18.1393 XZZ= -2.5751 YZZ= -12.6266 YYZ= 2.8444 XYZ= 3.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.8338 YYYY= -983.5802 ZZZZ= -179.2826 XXXY= -44.4073 XXXZ= 94.1529 YYYX= -24.3804 YYYZ= -4.9134 ZZZX= -4.3767 ZZZY= -1.3529 XXYY= -486.0603 XXZZ= -363.4471 YYZZ= -201.2642 XXYZ= -17.7326 YYXZ= 7.6249 ZZXY= 10.5804 N-N= 7.299800320470D+02 E-N=-2.922299721170D+03 KE= 6.217616749917D+02 Exact polarizability: 162.049 -9.469 122.773 7.024 -6.665 54.725 Approx polarizability: 286.862 -14.595 205.926 13.788 -12.538 88.055 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3823 0.0007 0.0010 0.0010 2.8155 3.6758 Low frequencies --- 30.4962 59.8913 86.9837 Diagonal vibrational polarizability: 17.8682080 28.3588695 55.6730312 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 -- 30.4959 59.8911 86.9833 Red. masses -- 11.6706 10.4567 5.8028 Frc consts -- 0.0064 0.0221 0.0259 IR Inten -- 1.4589 2.8669 1.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.11 -0.02 0.01 -0.18 0.01 0.20 2 6 0.04 -0.03 -0.11 0.14 -0.08 -0.05 -0.12 0.04 -0.03 3 6 0.03 -0.05 -0.14 0.10 -0.13 -0.09 -0.03 0.07 -0.19 4 6 0.00 -0.04 -0.12 0.03 -0.12 -0.06 -0.00 0.05 -0.13 5 6 -0.03 -0.01 -0.03 -0.02 -0.05 0.01 -0.05 0.02 0.02 6 6 -0.04 0.00 0.03 0.03 0.00 0.04 -0.14 -0.00 0.20 7 1 -0.07 0.02 0.12 -0.00 0.06 0.09 -0.17 -0.03 0.33 8 7 -0.08 -0.00 0.03 -0.15 -0.02 0.07 -0.01 0.01 -0.01 9 8 -0.02 -0.00 -0.42 -0.29 -0.11 0.36 -0.01 0.02 0.08 10 8 -0.18 0.01 0.53 -0.12 0.09 -0.18 0.02 -0.02 -0.13 11 6 -0.02 -0.08 -0.16 0.05 -0.14 -0.15 0.02 0.08 -0.12 12 6 0.01 -0.03 -0.05 0.05 -0.03 -0.15 0.04 0.03 -0.03 13 6 0.13 0.07 0.10 0.05 0.14 -0.03 0.20 -0.05 0.01 14 8 0.16 0.14 0.27 0.09 0.39 0.15 0.21 -0.20 0.10 15 1 0.19 0.09 0.05 0.01 0.02 -0.11 0.32 0.03 -0.04 16 1 -0.03 -0.08 -0.06 0.09 -0.03 -0.19 -0.03 0.01 0.04 17 1 -0.07 -0.17 -0.28 0.08 -0.21 -0.22 -0.01 0.10 -0.11 18 1 0.05 -0.06 -0.18 0.12 -0.18 -0.13 0.02 0.10 -0.33 19 1 0.07 -0.04 -0.14 0.20 -0.10 -0.07 -0.14 0.05 -0.06 20 1 0.01 0.01 -0.00 0.13 0.02 0.04 -0.26 -0.01 0.35 4 5 6 A A A Frequencies -- 135.8815 176.3410 207.6823 Red. masses -- 3.9969 5.5140 3.3237 Frc consts -- 0.0435 0.1010 0.0845 IR Inten -- 2.0310 5.7479 0.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.08 0.05 -0.03 -0.01 -0.02 -0.00 0.11 2 6 0.09 -0.01 -0.15 0.09 -0.05 -0.15 -0.03 -0.01 0.12 3 6 0.09 -0.02 -0.16 0.04 -0.06 -0.06 0.02 -0.03 -0.06 4 6 0.01 -0.01 -0.00 -0.00 -0.06 0.07 0.04 -0.03 -0.14 5 6 -0.02 0.01 0.09 -0.03 -0.05 0.12 0.05 -0.02 -0.16 6 6 -0.04 0.02 0.18 -0.01 -0.03 0.15 0.04 -0.01 -0.09 7 1 -0.08 0.04 0.28 -0.04 -0.01 0.22 0.04 0.00 -0.10 8 7 0.04 0.01 -0.02 -0.08 -0.03 -0.02 -0.03 -0.01 -0.05 9 8 0.09 0.04 -0.09 -0.10 -0.07 -0.13 -0.08 -0.05 0.00 10 8 0.06 -0.03 -0.08 -0.07 0.04 -0.10 -0.06 0.05 0.05 11 6 -0.04 -0.01 0.09 0.05 0.01 0.08 0.05 0.05 0.04 12 6 -0.05 -0.06 0.07 0.10 0.22 0.20 0.10 0.13 0.20 13 6 -0.15 -0.14 -0.05 0.04 0.21 0.15 -0.01 -0.10 -0.04 14 8 -0.11 0.14 0.08 -0.03 -0.09 -0.19 -0.01 0.04 -0.04 15 1 -0.27 -0.47 -0.26 0.05 0.42 0.37 -0.14 -0.44 -0.27 16 1 -0.01 0.04 0.17 0.14 0.23 0.16 0.15 0.32 0.43 17 1 -0.05 0.10 0.20 0.06 -0.13 -0.05 0.02 0.15 0.14 18 1 0.13 -0.03 -0.28 0.05 -0.07 -0.09 0.02 -0.04 -0.05 19 1 0.15 -0.01 -0.29 0.16 -0.06 -0.30 -0.07 -0.01 0.28 20 1 0.00 0.03 0.15 0.06 -0.03 -0.03 -0.07 0.00 0.25 7 8 9 A A A Frequencies -- 254.1611 289.5333 357.5441 Red. masses -- 4.1061 5.1691 7.4783 Frc consts -- 0.1563 0.2553 0.5633 IR Inten -- 2.5692 3.8716 6.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.12 -0.12 -0.09 0.02 -0.11 -0.00 -0.13 2 6 0.06 0.00 0.02 -0.13 0.05 -0.05 -0.12 -0.11 -0.02 3 6 0.08 -0.03 -0.14 0.00 0.15 -0.07 -0.11 -0.10 0.05 4 6 0.02 -0.01 -0.17 0.14 0.09 0.02 0.02 -0.12 -0.04 5 6 0.02 0.02 -0.16 0.17 -0.02 0.01 -0.07 0.06 0.04 6 6 0.00 0.05 -0.03 0.07 -0.12 0.01 -0.12 0.01 0.01 7 1 -0.03 0.09 0.02 0.10 -0.24 0.04 -0.11 -0.07 0.05 8 7 0.06 0.00 -0.01 0.06 0.01 -0.00 -0.05 0.17 0.02 9 8 0.08 0.03 0.11 -0.11 -0.15 -0.05 0.09 0.31 0.04 10 8 0.06 -0.07 0.05 0.03 0.25 0.00 -0.02 0.04 -0.02 11 6 -0.10 -0.08 -0.09 0.06 0.01 0.06 0.10 -0.18 -0.07 12 6 -0.06 -0.05 0.05 0.03 -0.23 -0.01 0.20 -0.20 0.17 13 6 -0.08 0.13 0.20 -0.03 -0.03 0.12 0.12 -0.14 0.15 14 8 -0.14 -0.03 -0.04 -0.06 0.06 -0.04 0.06 0.14 -0.18 15 1 -0.06 0.44 0.51 -0.10 0.12 0.36 -0.13 -0.23 0.33 16 1 -0.10 -0.13 -0.03 -0.05 -0.38 -0.15 0.11 -0.22 0.28 17 1 -0.22 -0.12 -0.21 -0.07 0.03 0.02 0.02 -0.18 -0.12 18 1 0.09 -0.07 -0.14 -0.01 0.28 -0.12 -0.14 -0.01 0.07 19 1 0.06 -0.01 0.12 -0.24 0.08 -0.08 -0.08 -0.12 -0.01 20 1 -0.01 0.07 0.29 -0.23 -0.17 0.06 -0.04 0.03 -0.23 10 11 12 A A A Frequencies -- 405.6762 423.2164 455.4786 Red. masses -- 7.4400 3.6345 3.8655 Frc consts -- 0.7214 0.3836 0.4725 IR Inten -- 2.4525 1.5845 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.18 0.04 -0.04 0.01 0.12 0.03 -0.02 -0.06 2 6 -0.05 -0.24 -0.02 -0.01 -0.03 0.04 -0.06 0.03 0.18 3 6 0.02 -0.17 -0.05 0.05 -0.05 -0.18 0.08 0.04 -0.17 4 6 -0.00 -0.13 0.04 -0.02 -0.04 0.12 0.01 0.04 -0.01 5 6 0.05 -0.01 -0.02 -0.04 -0.01 0.03 -0.07 0.01 0.29 6 6 -0.04 -0.14 -0.06 0.06 0.00 -0.18 0.06 -0.02 -0.11 7 1 0.01 -0.23 -0.09 0.12 -0.01 -0.38 0.15 -0.03 -0.38 8 7 0.11 0.17 0.02 -0.09 0.02 -0.00 -0.00 -0.01 0.14 9 8 0.09 0.15 0.03 0.00 0.11 -0.02 0.01 -0.02 -0.05 10 8 0.09 0.33 0.03 -0.08 -0.08 -0.02 0.04 0.01 -0.06 11 6 -0.04 -0.11 0.02 0.09 0.06 0.23 -0.06 -0.05 -0.16 12 6 -0.08 0.20 -0.08 0.00 -0.09 -0.09 0.00 0.06 0.07 13 6 -0.09 0.13 -0.12 0.03 0.04 -0.00 -0.02 -0.02 0.02 14 8 -0.05 -0.12 0.14 0.03 0.02 -0.01 -0.02 -0.01 -0.00 15 1 0.09 0.12 -0.32 0.09 0.25 0.16 -0.06 -0.15 -0.08 16 1 0.12 0.33 -0.14 0.03 -0.13 -0.19 -0.04 0.03 0.09 17 1 0.11 -0.16 0.03 0.20 0.16 0.41 -0.14 -0.17 -0.33 18 1 0.02 -0.12 -0.09 0.11 -0.03 -0.37 0.16 0.04 -0.38 19 1 -0.06 -0.24 -0.03 0.01 -0.04 0.09 -0.15 0.05 0.35 20 1 -0.08 -0.14 0.13 -0.07 0.03 0.24 0.06 -0.04 -0.22 13 14 15 A A A Frequencies -- 517.2300 557.6996 570.2839 Red. masses -- 3.8594 4.3304 5.6576 Frc consts -- 0.6083 0.7936 1.0841 IR Inten -- 3.8163 4.4405 4.8632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.16 0.05 0.04 -0.07 -0.11 0.29 -0.11 2 6 0.02 0.03 -0.13 0.03 -0.07 0.09 -0.11 0.09 0.02 3 6 -0.05 -0.00 0.00 -0.04 -0.12 -0.06 -0.18 -0.08 -0.10 4 6 -0.12 -0.01 0.23 -0.14 -0.04 -0.11 0.06 -0.17 -0.03 5 6 -0.03 0.03 -0.03 -0.13 -0.00 0.02 0.02 0.04 0.03 6 6 0.00 0.07 -0.14 -0.14 0.07 0.02 0.05 0.20 0.06 7 1 0.06 0.09 -0.33 -0.17 0.19 0.02 0.05 0.14 0.10 8 7 0.08 -0.02 -0.02 0.11 -0.04 0.05 0.05 -0.04 0.02 9 8 0.00 -0.11 0.02 0.04 -0.15 -0.02 -0.01 -0.11 -0.01 10 8 0.07 0.04 0.04 0.11 0.16 0.02 0.06 -0.00 0.01 11 6 -0.09 -0.13 -0.05 -0.07 0.12 0.10 0.18 -0.17 0.06 12 6 -0.01 0.04 0.08 -0.09 -0.07 -0.03 0.14 -0.00 -0.04 13 6 0.08 -0.05 -0.00 0.09 -0.02 0.03 -0.10 0.07 -0.05 14 8 0.08 0.05 -0.08 0.08 0.07 -0.09 -0.09 -0.08 0.11 15 1 0.00 -0.24 -0.13 0.10 0.16 0.21 -0.04 0.11 -0.06 16 1 -0.10 -0.08 0.02 -0.17 -0.01 0.18 0.41 0.19 -0.12 17 1 -0.08 -0.39 -0.32 0.01 0.39 0.42 0.28 -0.13 0.15 18 1 0.01 -0.01 -0.15 -0.02 -0.24 -0.05 -0.20 0.01 -0.11 19 1 0.16 0.01 -0.35 0.08 -0.09 0.23 0.11 0.01 0.19 20 1 -0.12 0.11 0.30 0.16 0.12 -0.14 -0.12 0.26 -0.17 16 17 18 A A A Frequencies -- 677.7240 681.0812 720.3425 Red. masses -- 3.9572 6.2600 3.6795 Frc consts -- 1.0709 1.7109 1.1249 IR Inten -- 0.3267 8.8958 23.7085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.18 0.08 0.01 -0.00 -0.06 0.04 0.00 2 6 0.07 0.03 -0.13 -0.02 0.22 -0.00 0.01 -0.05 -0.11 3 6 -0.13 -0.03 0.13 -0.26 -0.05 -0.11 0.02 -0.01 0.06 4 6 -0.04 -0.02 -0.15 -0.07 -0.11 -0.04 0.10 -0.01 -0.12 5 6 -0.09 -0.07 0.12 0.08 -0.23 -0.00 0.06 0.07 -0.00 6 6 0.06 -0.02 -0.12 0.35 -0.07 0.14 0.03 0.03 -0.09 7 1 0.13 0.07 -0.40 0.32 -0.02 0.22 -0.06 -0.07 0.27 8 7 -0.01 -0.03 0.10 -0.04 -0.02 0.00 -0.05 0.02 0.30 9 8 0.05 0.00 -0.02 0.10 0.11 0.02 -0.03 -0.01 -0.10 10 8 -0.01 0.07 -0.03 -0.07 0.08 -0.01 0.04 -0.05 -0.09 11 6 0.10 0.13 -0.16 -0.15 -0.03 0.04 -0.08 -0.07 0.09 12 6 0.10 -0.05 -0.04 -0.15 0.03 0.02 -0.09 0.01 0.02 13 6 -0.06 -0.03 0.05 0.07 -0.01 -0.01 0.04 0.02 -0.04 14 8 -0.07 -0.02 0.05 0.07 0.04 -0.06 0.05 0.02 -0.03 15 1 -0.09 0.08 0.20 0.08 -0.02 -0.05 0.08 0.03 -0.08 16 1 0.12 0.13 0.20 -0.24 -0.03 0.05 -0.06 0.02 -0.01 17 1 0.15 0.36 0.12 -0.16 -0.07 -0.01 -0.13 -0.06 0.08 18 1 -0.11 -0.13 0.14 -0.27 -0.17 0.00 -0.16 0.07 0.51 19 1 0.21 0.01 -0.40 0.08 0.18 0.16 -0.10 -0.05 0.27 20 1 -0.02 -0.04 0.13 -0.22 -0.27 -0.01 -0.19 0.09 0.49 19 20 21 A A A Frequencies -- 761.5074 791.6150 807.6714 Red. masses -- 2.4583 2.1017 1.8377 Frc consts -- 0.8399 0.7760 0.7063 IR Inten -- 12.1077 9.7623 19.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.05 -0.04 0.06 0.01 -0.03 0.02 0.04 2 6 0.03 0.05 0.01 -0.01 -0.12 -0.02 -0.03 -0.03 0.08 3 6 -0.02 0.00 -0.06 -0.03 -0.09 -0.00 -0.02 -0.02 0.02 4 6 -0.09 0.01 0.10 0.05 -0.02 -0.06 0.00 -0.00 0.00 5 6 -0.05 -0.06 -0.12 0.01 0.01 0.08 0.06 -0.00 -0.14 6 6 -0.06 -0.01 -0.03 0.06 0.03 0.02 0.00 0.01 0.05 7 1 -0.23 0.13 0.34 0.13 -0.06 -0.10 0.08 -0.01 -0.16 8 7 -0.03 -0.04 0.12 0.02 0.03 -0.07 -0.03 0.00 0.15 9 8 0.07 0.00 -0.02 -0.04 -0.00 0.02 -0.00 0.01 -0.04 10 8 -0.02 0.06 -0.04 0.02 -0.03 0.02 0.01 -0.01 -0.04 11 6 0.10 0.09 -0.01 0.02 0.19 0.04 0.00 0.03 0.01 12 6 0.10 0.01 0.01 -0.01 0.04 0.03 -0.01 0.01 0.01 13 6 -0.03 -0.02 0.02 -0.00 -0.02 0.01 0.00 0.00 0.00 14 8 -0.04 -0.02 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.11 -0.15 -0.04 -0.05 -0.16 -0.09 -0.00 -0.04 -0.03 16 1 -0.02 -0.30 -0.31 -0.28 -0.46 -0.40 -0.06 -0.09 -0.08 17 1 0.07 -0.24 -0.38 -0.18 -0.20 -0.47 -0.04 -0.04 -0.09 18 1 -0.04 -0.07 0.04 -0.11 -0.05 0.17 0.14 -0.02 -0.40 19 1 -0.09 0.06 0.32 0.09 -0.16 0.07 0.21 -0.05 -0.53 20 1 -0.05 -0.01 0.36 0.00 0.09 -0.03 0.18 0.00 -0.56 22 23 24 A A A Frequencies -- 826.9550 869.9119 914.7800 Red. masses -- 2.7910 9.1433 1.4390 Frc consts -- 1.1245 4.0767 0.7095 IR Inten -- 22.6766 32.2403 3.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.08 -0.18 0.21 -0.08 -0.02 0.01 0.05 2 6 0.03 0.12 -0.01 -0.08 -0.23 -0.02 0.01 -0.01 -0.05 3 6 0.02 0.07 0.01 0.20 0.02 0.07 0.04 -0.00 -0.10 4 6 0.05 -0.01 -0.16 0.11 0.05 0.06 -0.03 0.01 0.07 5 6 -0.09 -0.03 0.03 0.06 -0.03 0.02 0.02 0.00 -0.06 6 6 -0.13 -0.02 -0.01 0.06 0.10 0.01 -0.02 0.00 0.09 7 1 -0.05 0.13 -0.40 0.07 -0.03 0.10 0.17 -0.02 -0.48 8 7 -0.01 -0.06 -0.02 -0.12 -0.33 -0.04 -0.01 0.00 0.03 9 8 0.08 -0.01 0.02 0.35 -0.05 0.07 -0.00 0.00 -0.01 10 8 -0.05 0.06 -0.00 -0.31 0.17 -0.05 0.00 -0.00 -0.01 11 6 0.01 -0.11 0.18 -0.05 0.03 -0.07 0.00 0.01 -0.04 12 6 0.01 -0.00 0.05 -0.06 0.02 -0.01 0.01 0.00 -0.02 13 6 0.01 0.05 -0.05 0.01 -0.01 0.02 -0.00 -0.02 0.01 14 8 0.02 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 15 1 0.04 -0.06 -0.20 0.01 0.01 0.03 -0.02 0.02 0.07 16 1 0.08 -0.23 -0.40 -0.12 0.07 0.14 0.01 0.08 0.11 17 1 -0.14 -0.36 -0.16 -0.04 0.15 0.06 0.08 0.04 0.03 18 1 -0.06 0.04 0.26 0.17 0.28 0.00 -0.22 0.00 0.59 19 1 -0.06 0.15 -0.13 0.01 -0.25 -0.00 -0.12 -0.00 0.35 20 1 0.14 -0.05 -0.30 -0.07 0.34 0.03 0.11 -0.01 -0.36 25 26 27 A A A Frequencies -- 984.5205 1008.0403 1010.6555 Red. masses -- 1.3532 1.2984 1.3789 Frc consts -- 0.7728 0.7773 0.8298 IR Inten -- 2.9953 1.3200 2.2315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.02 -0.00 0.09 -0.01 0.00 0.04 2 6 -0.02 0.01 0.06 0.03 -0.01 -0.09 0.01 -0.01 -0.04 3 6 0.03 -0.00 -0.08 -0.02 0.00 0.05 -0.01 -0.00 0.02 4 6 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 5 6 -0.01 0.00 0.03 0.00 0.01 0.00 -0.00 -0.01 0.00 6 6 0.03 -0.01 -0.10 0.02 0.00 -0.05 0.00 0.00 -0.02 7 1 -0.20 -0.01 0.61 -0.10 0.00 0.31 -0.06 0.01 0.15 8 7 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.01 -0.03 -0.03 0.02 0.06 0.07 12 6 0.00 0.01 -0.00 0.01 0.03 0.03 -0.03 -0.08 -0.09 13 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.05 0.05 14 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 15 1 -0.00 0.03 0.05 0.01 0.01 -0.01 -0.04 -0.17 -0.14 16 1 -0.00 0.01 0.02 -0.08 -0.20 -0.21 0.19 0.45 0.46 17 1 0.03 -0.00 0.00 0.06 0.15 0.19 -0.15 -0.33 -0.43 18 1 -0.18 -0.01 0.49 0.12 0.01 -0.33 0.04 0.00 -0.14 19 1 0.12 0.00 -0.36 -0.18 0.01 0.54 -0.06 -0.00 0.22 20 1 0.11 -0.01 -0.34 0.17 -0.02 -0.49 0.08 0.01 -0.21 28 29 30 A A A Frequencies -- 1030.3729 1071.2535 1091.2234 Red. masses -- 1.5550 2.6826 4.4550 Frc consts -- 0.9727 1.8138 3.1256 IR Inten -- 2.1397 4.1091 24.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.17 -0.10 0.06 0.12 -0.08 0.04 2 6 0.01 -0.00 -0.01 -0.09 -0.17 -0.02 0.03 0.06 0.01 3 6 0.00 0.01 0.01 -0.15 0.04 -0.06 -0.19 -0.03 -0.05 4 6 0.00 -0.01 -0.00 0.01 0.07 0.02 0.15 -0.06 0.01 5 6 -0.00 -0.01 -0.00 0.00 0.07 0.00 0.13 0.23 0.04 6 6 -0.00 0.00 -0.00 0.07 0.09 0.02 -0.14 -0.03 -0.04 7 1 -0.01 0.01 0.02 -0.04 0.52 -0.01 -0.08 -0.24 -0.04 8 7 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.05 -0.01 9 8 0.00 -0.00 0.00 0.02 -0.02 0.00 0.05 -0.03 0.01 10 8 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.08 -0.00 -0.01 11 6 -0.00 0.02 0.03 -0.02 -0.02 -0.01 0.03 -0.01 0.01 12 6 0.01 0.03 0.04 0.03 -0.06 0.06 -0.10 0.17 -0.14 13 6 -0.03 -0.14 -0.15 -0.00 0.06 -0.07 0.01 -0.16 0.14 14 8 0.01 0.04 0.03 0.01 -0.01 0.01 -0.01 0.03 -0.02 15 1 0.14 0.67 0.52 0.04 0.08 -0.10 -0.07 -0.12 0.28 16 1 0.03 0.11 0.15 0.13 -0.01 0.02 -0.29 0.12 0.01 17 1 -0.12 -0.24 -0.30 -0.23 0.09 0.01 0.43 -0.20 0.01 18 1 0.04 0.01 -0.10 -0.27 0.42 -0.03 -0.22 0.14 -0.11 19 1 -0.02 0.00 0.07 -0.23 -0.14 -0.11 0.16 0.02 0.03 20 1 0.01 0.00 -0.04 0.37 0.07 0.12 0.28 0.09 0.11 31 32 33 A A A Frequencies -- 1100.8480 1173.7257 1195.6585 Red. masses -- 2.4264 2.0056 1.2088 Frc consts -- 1.7325 1.6279 1.0182 IR Inten -- 21.3207 14.7009 11.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.04 -0.05 -0.01 2 6 -0.07 -0.06 -0.02 -0.03 0.02 -0.01 0.03 0.02 0.01 3 6 0.09 0.07 0.04 0.04 -0.07 0.02 0.00 -0.01 0.00 4 6 -0.02 -0.04 -0.05 -0.08 0.00 -0.03 0.07 -0.04 0.03 5 6 -0.08 -0.12 -0.02 0.00 0.21 -0.00 0.02 0.01 0.00 6 6 0.08 0.08 0.02 0.09 0.07 0.03 -0.03 0.04 -0.01 7 1 -0.04 0.55 -0.01 0.12 0.02 0.03 -0.16 0.53 -0.05 8 7 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 9 8 -0.03 0.01 -0.01 0.04 -0.04 0.00 0.00 -0.00 0.00 10 8 0.05 -0.00 0.01 -0.03 -0.00 -0.01 -0.01 -0.01 -0.00 11 6 0.03 -0.03 0.04 0.01 0.01 0.02 0.01 0.02 -0.02 12 6 -0.04 0.12 -0.11 0.02 -0.01 -0.00 -0.02 -0.01 0.01 13 6 0.01 -0.12 0.12 -0.00 -0.00 0.00 0.00 0.02 -0.02 14 8 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.07 -0.13 0.20 -0.01 -0.01 0.01 0.01 0.02 -0.04 16 1 -0.07 0.10 -0.12 0.08 0.00 -0.06 -0.20 -0.07 0.16 17 1 0.41 -0.23 0.03 0.04 -0.07 -0.04 -0.01 0.05 -0.00 18 1 0.06 0.27 -0.02 0.16 -0.55 0.05 -0.04 0.18 -0.01 19 1 -0.39 0.04 -0.14 -0.45 0.15 -0.15 0.37 -0.09 0.12 20 1 -0.04 -0.07 -0.01 -0.33 -0.43 -0.10 -0.43 -0.45 -0.13 34 35 36 A A A Frequencies -- 1204.5315 1255.4346 1317.3661 Red. masses -- 1.5445 1.4026 1.5978 Frc consts -- 1.3203 1.3025 1.6338 IR Inten -- 18.4909 21.0645 1.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.01 2 6 0.04 -0.06 0.02 0.03 -0.04 0.01 0.05 0.02 0.01 3 6 -0.03 0.04 -0.01 0.01 0.07 0.00 0.04 0.01 0.01 4 6 -0.09 0.12 -0.04 -0.10 -0.01 -0.06 -0.02 -0.19 0.02 5 6 -0.02 0.03 -0.01 -0.03 0.05 -0.01 -0.03 0.03 -0.02 6 6 0.04 -0.01 0.01 0.04 0.02 0.01 -0.01 0.06 -0.00 7 1 0.08 -0.13 0.02 0.15 -0.37 0.05 0.10 -0.37 0.04 8 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.03 -0.04 0.04 0.04 -0.02 0.02 -0.03 0.06 -0.02 12 6 0.03 0.03 -0.03 0.00 -0.03 0.03 0.01 -0.00 -0.00 13 6 0.00 -0.06 0.05 -0.00 0.05 -0.05 -0.00 -0.01 0.01 14 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 15 1 -0.02 -0.05 0.09 -0.03 0.03 -0.06 0.00 -0.02 0.00 16 1 0.47 0.19 -0.37 -0.42 -0.20 0.34 0.21 0.06 -0.18 17 1 -0.08 -0.04 0.02 0.50 -0.26 -0.00 -0.36 0.21 -0.03 18 1 -0.07 0.15 -0.01 -0.06 0.34 -0.02 -0.11 0.66 -0.04 19 1 0.56 -0.23 0.19 0.14 -0.07 0.04 -0.22 0.11 -0.07 20 1 -0.21 -0.20 -0.06 -0.02 -0.04 -0.00 -0.10 -0.13 -0.03 37 38 39 A A A Frequencies -- 1357.5133 1388.8992 1403.1623 Red. masses -- 5.1241 9.0208 1.3758 Frc consts -- 5.5636 10.2527 1.5959 IR Inten -- 27.8997 220.7480 27.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.16 -0.05 0.02 0.00 0.01 0.01 0.02 0.00 2 6 0.17 -0.06 0.06 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 3 6 -0.06 0.25 -0.03 -0.01 -0.00 -0.00 0.01 -0.03 0.00 4 6 -0.17 -0.16 -0.05 0.01 0.08 0.00 0.03 0.00 0.00 5 6 0.31 -0.08 0.10 -0.09 -0.12 -0.03 -0.01 -0.01 -0.00 6 6 -0.05 0.17 -0.02 0.02 0.03 0.00 -0.01 -0.02 -0.00 7 1 -0.07 0.26 -0.03 0.08 -0.22 0.04 -0.02 0.02 -0.01 8 7 0.02 0.04 0.00 0.17 0.52 0.06 0.02 0.05 0.01 9 8 0.01 0.00 0.00 0.19 -0.29 0.02 0.02 -0.03 0.00 10 8 -0.06 -0.03 -0.01 -0.31 -0.10 -0.06 -0.03 -0.01 -0.01 11 6 -0.03 0.04 -0.01 0.04 -0.07 0.03 -0.03 0.06 -0.04 12 6 0.00 -0.03 0.02 0.04 0.05 -0.06 -0.06 -0.06 0.08 13 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.03 0.03 14 8 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 15 1 0.04 -0.01 -0.05 -0.29 -0.10 0.18 0.60 0.20 -0.37 16 1 0.21 0.03 -0.15 -0.31 -0.09 0.20 0.31 0.09 -0.18 17 1 0.10 -0.04 -0.02 -0.26 0.09 0.05 0.51 -0.17 -0.01 18 1 0.09 -0.46 0.06 0.00 -0.08 0.01 -0.02 0.08 -0.00 19 1 -0.01 -0.00 -0.01 0.03 -0.03 0.01 -0.02 0.02 -0.01 20 1 0.33 0.36 0.10 -0.01 -0.03 -0.00 -0.02 -0.02 -0.01 40 41 42 A A A Frequencies -- 1453.5707 1484.4393 1519.9292 Red. masses -- 1.4473 2.2160 2.5529 Frc consts -- 1.8017 2.8770 3.4748 IR Inten -- 13.0879 5.5450 3.1390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.06 -0.08 -0.02 -0.05 0.09 -0.02 2 6 0.02 -0.02 0.01 -0.13 0.10 -0.05 0.11 0.01 0.04 3 6 -0.02 0.04 -0.01 0.09 0.01 0.03 0.01 -0.15 0.01 4 6 -0.01 0.02 0.01 -0.06 -0.11 -0.01 -0.15 0.08 -0.05 5 6 -0.02 -0.02 -0.01 -0.04 0.12 -0.02 0.14 0.04 0.05 6 6 0.00 0.04 -0.00 0.10 -0.11 0.03 -0.00 -0.16 0.00 7 1 0.05 -0.13 0.02 -0.01 0.38 -0.01 -0.16 0.45 -0.06 8 7 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.03 0.00 0.00 9 8 -0.00 0.01 -0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 10 8 0.02 0.01 0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.01 11 6 0.09 -0.06 0.02 0.00 0.02 0.01 0.01 -0.03 0.03 12 6 0.03 0.05 -0.05 0.03 0.00 -0.01 0.05 0.02 -0.03 13 6 0.01 -0.06 0.06 0.00 -0.01 0.01 0.01 -0.01 0.01 14 8 -0.07 0.02 -0.01 -0.01 0.00 -0.00 -0.02 0.00 0.00 15 1 0.64 0.17 -0.37 0.11 0.02 -0.07 0.11 0.02 -0.07 16 1 -0.29 -0.08 0.18 -0.03 -0.03 0.01 -0.10 -0.06 0.08 17 1 -0.44 0.16 -0.02 -0.14 0.06 -0.02 -0.11 -0.01 -0.01 18 1 0.01 -0.12 0.02 0.09 0.08 0.03 -0.16 0.57 -0.06 19 1 0.01 -0.02 0.00 0.51 -0.09 0.18 -0.40 0.19 -0.14 20 1 -0.02 -0.04 -0.00 0.44 0.42 0.13 -0.06 0.11 -0.03 43 44 45 A A A Frequencies -- 1611.9767 1631.4493 1667.2740 Red. masses -- 6.7602 6.9757 7.3628 Frc consts -- 10.3497 10.9392 12.0589 IR Inten -- 63.0192 142.7702 73.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.18 0.08 -0.14 -0.26 -0.04 -0.10 0.09 -0.04 2 6 -0.28 -0.04 -0.09 -0.02 0.16 -0.01 0.22 -0.13 0.08 3 6 0.09 0.11 0.03 0.05 -0.26 0.02 -0.12 0.23 -0.05 4 6 -0.15 -0.15 -0.04 0.04 0.16 0.01 0.10 -0.12 0.05 5 6 0.17 -0.01 0.06 -0.05 -0.08 -0.01 -0.26 0.16 -0.09 6 6 -0.12 -0.05 -0.04 0.03 0.27 0.00 0.14 -0.25 0.05 7 1 -0.13 -0.08 -0.03 0.18 -0.21 0.06 -0.00 0.36 -0.00 8 7 0.30 -0.09 0.05 0.33 -0.14 0.06 0.28 -0.08 0.06 9 8 -0.10 0.11 -0.01 -0.12 0.13 -0.02 -0.08 0.07 -0.01 10 8 -0.16 -0.03 -0.03 -0.15 -0.02 -0.03 -0.13 -0.01 -0.03 11 6 -0.05 0.02 0.02 0.07 -0.03 -0.01 0.16 -0.01 -0.04 12 6 0.08 0.01 -0.03 -0.07 0.01 0.02 -0.17 -0.01 0.06 13 6 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 14 8 -0.02 0.00 0.00 0.01 0.00 -0.00 0.03 0.00 -0.01 15 1 0.07 0.01 -0.04 -0.05 -0.01 0.04 -0.08 -0.01 0.06 16 1 -0.04 -0.06 0.03 0.00 0.05 -0.02 0.06 0.11 -0.12 17 1 -0.12 0.01 -0.01 -0.04 0.01 -0.03 -0.13 0.14 -0.06 18 1 0.18 -0.20 0.05 -0.09 0.37 -0.03 -0.00 -0.32 0.01 19 1 0.30 -0.24 0.11 0.18 0.12 0.06 -0.31 0.03 -0.11 20 1 -0.27 -0.39 -0.08 0.38 0.24 0.12 -0.08 0.14 -0.03 46 47 48 A A A Frequencies -- 1676.5192 1783.2505 2949.4193 Red. masses -- 7.1650 9.0672 1.0842 Frc consts -- 11.8654 16.9882 5.5569 IR Inten -- 5.3768 279.8675 68.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.07 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.18 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.00 -0.00 5 6 0.12 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.05 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 7 1 -0.04 -0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.10 0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 9 8 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.48 -0.08 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.43 -0.01 0.16 -0.08 -0.01 0.03 0.00 0.00 -0.00 13 6 -0.03 0.01 -0.02 0.65 0.01 -0.17 0.05 -0.05 0.05 14 8 0.08 0.00 -0.02 -0.44 0.01 0.09 0.00 0.00 -0.00 15 1 -0.22 -0.03 0.14 -0.21 -0.27 0.38 -0.59 0.59 -0.55 16 1 0.09 0.24 -0.27 0.21 0.11 -0.15 0.01 -0.00 0.00 17 1 -0.30 0.25 -0.19 0.01 0.00 0.01 -0.00 0.00 -0.00 18 1 0.03 0.09 0.04 0.00 0.01 0.00 -0.01 -0.00 -0.00 19 1 0.13 -0.06 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.04 -0.09 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3191.6481 3202.1965 3209.3193 Red. masses -- 1.0859 1.0872 1.0939 Frc consts -- 6.5176 6.5685 6.6380 IR Inten -- 2.0187 1.5628 3.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 -0.06 -0.02 -0.02 -0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.03 -0.03 0.00 0.00 -0.00 -0.03 -0.05 0.05 12 6 0.04 -0.05 0.03 -0.00 0.00 -0.00 0.03 -0.03 0.02 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.48 0.55 -0.35 0.02 -0.02 0.01 -0.34 0.39 -0.25 17 1 -0.19 -0.40 0.37 -0.00 -0.00 0.00 0.27 0.56 -0.52 18 1 -0.02 -0.01 -0.01 -0.31 -0.08 -0.12 0.03 0.01 0.01 19 1 0.00 0.01 0.00 0.23 0.77 0.06 0.01 0.02 0.00 20 1 0.00 -0.00 0.00 0.31 -0.34 0.11 0.02 -0.02 0.01 52 53 54 A A A Frequencies -- 3216.7375 3224.6474 3255.2741 Red. masses -- 1.0915 1.0957 1.0924 Frc consts -- 6.6543 6.7128 6.8205 IR Inten -- 8.5286 6.5211 2.5528 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.02 -0.02 0.01 -0.01 0.01 -0.00 2 6 -0.01 -0.02 -0.00 -0.01 -0.05 -0.00 0.00 0.00 0.00 3 6 0.05 0.01 0.02 -0.06 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.02 -0.03 7 1 0.11 0.03 0.03 0.08 0.02 0.03 0.90 0.26 0.29 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.00 18 1 -0.53 -0.14 -0.20 0.67 0.17 0.25 -0.02 -0.00 -0.01 19 1 0.07 0.21 0.02 0.15 0.52 0.04 -0.01 -0.02 -0.00 20 1 -0.51 0.55 -0.18 -0.25 0.27 -0.09 0.10 -0.11 0.04 ------------------- - 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 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 177.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1553.448880 3028.568355 4284.004537 X 0.999556 -0.028785 0.007655 Y 0.028869 0.999521 -0.011155 Z -0.007330 0.011371 0.999908 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05576 0.02860 0.02022 Rotational constants (GHZ): 1.16176 0.59591 0.42127 Zero-point vibrational energy 384303.6 (Joules/Mol) 91.85076 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.88 86.17 125.15 195.50 253.72 (Kelvin) 298.81 365.68 416.57 514.43 583.68 608.91 655.33 744.18 802.41 820.51 975.09 979.92 1036.41 1095.64 1138.96 1162.06 1189.80 1251.61 1316.16 1416.51 1450.35 1454.11 1482.48 1541.29 1570.03 1583.87 1688.73 1720.29 1733.05 1806.29 1895.40 1953.16 1998.32 2018.84 2091.36 2135.78 2186.84 2319.27 2347.29 2398.84 2412.14 2565.70 4243.56 4592.07 4607.25 4617.49 4628.17 4639.55 4683.61 Zero-point correction= 0.146374 (Hartree/Particle) Thermal correction to Energy= 0.157290 Thermal correction to Enthalpy= 0.158234 Thermal correction to Gibbs Free Energy= 0.108067 Sum of electronic and zero-point Energies= -627.316288 Sum of electronic and thermal Energies= -627.305372 Sum of electronic and thermal Enthalpies= -627.304427 Sum of electronic and thermal Free Energies= -627.354594 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.701 40.408 105.585 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.378 Vibrational 96.923 34.446 32.787 Vibration 1 0.594 1.984 5.797 Vibration 2 0.597 1.973 4.461 Vibration 3 0.601 1.958 3.727 Vibration 4 0.614 1.918 2.861 Vibration 5 0.628 1.872 2.367 Vibration 6 0.641 1.829 2.064 Vibration 7 0.665 1.756 1.702 Vibration 8 0.686 1.693 1.477 Vibration 9 0.733 1.560 1.133 Vibration 10 0.771 1.458 0.942 Vibration 11 0.785 1.420 0.881 Vibration 12 0.814 1.349 0.779 Vibration 13 0.872 1.212 0.616 Vibration 14 0.913 1.123 0.528 Vibration 15 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.196184D-49 -49.707336 -114.455371 Total V=0 0.416624D+18 17.619744 40.570960 Vib (Bot) 0.131843D-63 -63.879944 -147.089008 Vib (Bot) 1 0.678904D+01 0.831808 1.915309 Vib (Bot) 2 0.344801D+01 0.537569 1.237798 Vib (Bot) 3 0.236495D+01 0.373822 0.860757 Vib (Bot) 4 0.149806D+01 0.175528 0.404168 Vib (Bot) 5 0.114041D+01 0.057062 0.131391 Vib (Bot) 6 0.957229D+00 -0.018984 -0.043713 Vib (Bot) 7 0.766380D+00 -0.115556 -0.266077 Vib (Bot) 8 0.660655D+00 -0.180025 -0.414523 Vib (Bot) 9 0.513473D+00 -0.289482 -0.666557 Vib (Bot) 10 0.437523D+00 -0.359000 -0.826627 Vib (Bot) 11 0.413870D+00 -0.383136 -0.882203 Vib (Bot) 12 0.374820D+00 -0.426178 -0.981310 Vib (Bot) 13 0.312865D+00 -0.504643 -1.161983 Vib (Bot) 14 0.279308D+00 -0.553916 -1.275439 Vib (Bot) 15 0.269799D+00 -0.568960 -1.310078 Vib (V=0) 0.279986D+04 3.447136 7.937323 Vib (V=0) 1 0.730742D+01 0.863764 1.988891 Vib (V=0) 2 0.398408D+01 0.600328 1.382306 Vib (V=0) 3 0.291723D+01 0.464970 1.070634 Vib (V=0) 4 0.207929D+01 0.317916 0.732029 Vib (V=0) 5 0.174521D+01 0.241847 0.556874 Vib (V=0) 6 0.157995D+01 0.198643 0.457392 Vib (V=0) 7 0.141506D+01 0.150775 0.347173 Vib (V=0) 8 0.132853D+01 0.123372 0.284075 Vib (V=0) 9 0.121670D+01 0.085183 0.196140 Vib (V=0) 10 0.116440D+01 0.066102 0.152205 Vib (V=0) 11 0.114907D+01 0.060345 0.138951 Vib (V=0) 12 0.112489D+01 0.051111 0.117687 Vib (V=0) 13 0.108982D+01 0.037354 0.086010 Vib (V=0) 14 0.107272D+01 0.030488 0.070202 Vib (V=0) 15 0.106815D+01 0.028631 0.065926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.160708D+07 6.206038 14.289930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015909 -0.000005237 -0.000011634 2 6 0.000001041 0.000012933 0.000010366 3 6 -0.000016213 -0.000008608 0.000004036 4 6 0.000003627 0.000015324 -0.000003771 5 6 0.000000487 0.000002272 0.000005794 6 6 0.000003642 0.000004204 -0.000014604 7 1 0.000008487 0.000002722 0.000001408 8 7 0.000062784 0.000020620 0.000054684 9 8 -0.000083767 -0.000019924 -0.000044735 10 8 -0.000008069 -0.000006270 -0.000007129 11 6 0.000022564 -0.000008887 -0.000000367 12 6 0.000000347 -0.000005899 -0.000007360 13 6 0.000002834 0.000008777 0.000003087 14 8 0.000000392 -0.000002902 0.000004193 15 1 -0.000008729 -0.000001173 -0.000004972 16 1 0.000003598 -0.000002215 0.000005172 17 1 -0.000002376 0.000005171 0.000005766 18 1 0.000001930 -0.000001983 -0.000000586 19 1 -0.000005984 -0.000003264 -0.000001994 20 1 -0.000002504 -0.000005662 0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083767 RMS 0.000018126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096719 RMS 0.000012488 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 --- 0.00168 0.00627 0.00838 0.01647 0.01759 Eigenvalues --- 0.01859 0.02005 0.02045 0.02342 0.02520 Eigenvalues --- 0.02635 0.02660 0.02795 0.02827 0.03376 Eigenvalues --- 0.07627 0.10498 0.11061 0.11289 0.11620 Eigenvalues --- 0.12367 0.12484 0.12684 0.14341 0.15725 Eigenvalues --- 0.17352 0.18937 0.19337 0.19458 0.22406 Eigenvalues --- 0.22994 0.23796 0.24314 0.28509 0.30887 Eigenvalues --- 0.31326 0.32383 0.36134 0.36213 0.36242 Eigenvalues --- 0.36478 0.36625 0.36913 0.38216 0.40942 Eigenvalues --- 0.44644 0.46613 0.47431 0.51370 0.55796 Eigenvalues --- 0.60214 0.60913 0.77632 0.85292 Angle between quadratic step and forces= 64.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021303 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00001 0.00000 0.00003 0.00003 2.63722 R2 2.62871 -0.00001 0.00000 -0.00002 -0.00002 2.62869 R3 2.05124 0.00000 0.00000 0.00000 0.00000 2.05125 R4 2.63298 0.00000 0.00000 -0.00000 -0.00000 2.63297 R5 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 R6 2.65869 0.00002 0.00000 0.00005 0.00005 2.65874 R7 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R8 2.66717 0.00000 0.00000 -0.00001 -0.00001 2.66716 R9 2.79416 0.00002 0.00000 0.00005 0.00005 2.79421 R10 2.63526 -0.00001 0.00000 -0.00001 -0.00001 2.63525 R11 2.78591 -0.00003 0.00000 -0.00004 -0.00004 2.78587 R12 2.04586 -0.00000 0.00000 -0.00001 -0.00001 2.04585 R13 2.32860 -0.00010 0.00000 -0.00015 -0.00015 2.32845 R14 2.32424 0.00001 0.00000 0.00003 0.00003 2.32427 R15 2.54901 -0.00000 0.00000 -0.00000 -0.00000 2.54901 R16 2.05185 -0.00001 0.00000 -0.00002 -0.00002 2.05183 R17 2.78281 0.00001 0.00000 0.00003 0.00003 2.78284 R18 2.05483 0.00001 0.00000 0.00002 0.00002 2.05485 R19 2.30280 0.00000 0.00000 -0.00000 -0.00000 2.30280 R20 2.09575 0.00001 0.00000 0.00003 0.00003 2.09578 A1 2.08538 0.00000 0.00000 0.00002 0.00002 2.08540 A2 2.10581 -0.00001 0.00000 -0.00006 -0.00006 2.10574 A3 2.09199 0.00000 0.00000 0.00005 0.00005 2.09204 A4 2.09828 0.00000 0.00000 0.00001 0.00001 2.09829 A5 2.09896 -0.00000 0.00000 -0.00005 -0.00005 2.09891 A6 2.08590 0.00000 0.00000 0.00003 0.00003 2.08593 A7 2.12819 -0.00001 0.00000 -0.00002 -0.00002 2.12818 A8 2.09078 0.00000 0.00000 0.00002 0.00002 2.09081 A9 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06373 A10 2.02890 -0.00001 0.00000 -0.00004 -0.00004 2.02886 A11 2.08012 0.00001 0.00000 0.00004 0.00004 2.08016 A12 2.17173 -0.00000 0.00000 -0.00002 -0.00002 2.17172 A13 2.13576 0.00002 0.00000 0.00007 0.00007 2.13583 A14 2.11277 0.00001 0.00000 0.00001 0.00001 2.11279 A15 2.03432 -0.00003 0.00000 -0.00008 -0.00008 2.03424 A16 2.08970 -0.00001 0.00000 -0.00005 -0.00005 2.08966 A17 2.12321 0.00001 0.00000 0.00010 0.00010 2.12331 A18 2.07024 -0.00000 0.00000 -0.00005 -0.00005 2.07019 A19 2.06107 -0.00001 0.00000 -0.00000 -0.00000 2.06107 A20 2.05494 -0.00001 0.00000 -0.00003 -0.00003 2.05491 A21 2.16717 0.00001 0.00000 0.00003 0.00003 2.16720 A22 2.20083 -0.00000 0.00000 -0.00001 -0.00001 2.20082 A23 2.02365 0.00001 0.00000 0.00003 0.00003 2.02368 A24 2.05776 -0.00000 0.00000 -0.00002 -0.00002 2.05774 A25 2.19787 -0.00000 0.00000 0.00001 0.00001 2.19789 A26 2.08197 0.00000 0.00000 0.00001 0.00001 2.08197 A27 2.00131 -0.00000 0.00000 -0.00001 -0.00001 2.00130 A28 2.14550 -0.00000 0.00000 -0.00002 -0.00002 2.14548 A29 2.03086 -0.00000 0.00000 -0.00000 -0.00000 2.03086 A30 2.10650 0.00000 0.00000 0.00002 0.00002 2.10652 D1 -0.00025 -0.00000 0.00000 -0.00014 -0.00014 -0.00039 D2 -3.13143 0.00000 0.00000 0.00005 0.00005 -3.13138 D3 3.13856 -0.00000 0.00000 -0.00018 -0.00018 3.13837 D4 0.00738 0.00000 0.00000 0.00001 0.00001 0.00738 D5 -0.00681 0.00000 0.00000 0.00011 0.00011 -0.00670 D6 -3.13994 0.00000 0.00000 0.00003 0.00003 -3.13991 D7 3.13754 0.00000 0.00000 0.00016 0.00016 3.13770 D8 0.00441 0.00000 0.00000 0.00008 0.00008 0.00449 D9 0.01436 0.00000 0.00000 0.00010 0.00010 0.01446 D10 -3.09347 0.00000 0.00000 0.00015 0.00015 -3.09332 D11 -3.13757 -0.00000 0.00000 -0.00009 -0.00009 -3.13765 D12 0.03779 -0.00000 0.00000 -0.00004 -0.00004 0.03775 D13 -0.02016 -0.00000 0.00000 -0.00003 -0.00003 -0.02019 D14 -3.09009 0.00000 0.00000 0.00015 0.00015 -3.08994 D15 3.08817 -0.00000 0.00000 -0.00008 -0.00008 3.08809 D16 0.01824 0.00000 0.00000 0.00010 0.00010 0.01834 D17 0.01295 0.00000 0.00000 0.00001 0.00001 0.01296 D18 3.12581 0.00001 0.00000 0.00021 0.00021 3.12602 D19 3.07868 -0.00000 0.00000 -0.00018 -0.00018 3.07850 D20 -0.09164 0.00000 0.00000 0.00002 0.00002 -0.09162 D21 -0.85325 0.00000 0.00000 0.00006 0.00006 -0.85319 D22 2.24028 -0.00000 0.00000 0.00002 0.00002 2.24030 D23 2.36628 0.00000 0.00000 0.00026 0.00026 2.36653 D24 -0.82338 0.00000 0.00000 0.00022 0.00022 -0.82316 D25 0.00018 -0.00000 0.00000 -0.00005 -0.00005 0.00013 D26 3.13357 0.00000 0.00000 0.00003 0.00003 3.13359 D27 -3.11389 -0.00001 0.00000 -0.00024 -0.00024 -3.11413 D28 0.01949 -0.00000 0.00000 -0.00017 -0.00017 0.01933 D29 -0.13662 0.00000 0.00000 -0.00012 -0.00012 -0.13673 D30 3.00836 -0.00001 0.00000 -0.00023 -0.00023 3.00813 D31 2.97785 0.00001 0.00000 0.00007 0.00007 2.97792 D32 -0.16036 -0.00000 0.00000 -0.00004 -0.00004 -0.16040 D33 -0.17844 0.00000 0.00000 0.00004 0.00004 -0.17840 D34 3.03549 -0.00000 0.00000 -0.00005 -0.00005 3.03544 D35 3.01206 0.00000 0.00000 0.00007 0.00007 3.01213 D36 -0.05720 0.00000 0.00000 -0.00001 -0.00001 -0.05721 D37 3.06949 -0.00000 0.00000 -0.00007 -0.00007 3.06942 D38 -0.09922 0.00000 0.00000 0.00002 0.00002 -0.09920 D39 -0.14153 -0.00000 0.00000 0.00001 0.00001 -0.14151 D40 2.97295 0.00000 0.00000 0.00010 0.00010 2.97305 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.055348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4786 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4742 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2322 -DE/DX = -0.0001 ! ! R14 R(8,10) 1.2299 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3489 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0858 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4726 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0874 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2186 -DE/DX = 0.0 ! ! R20 R(13,15) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4835 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.654 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2224 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.2616 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.5133 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9364 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.793 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2433 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.2472 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.182 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4311 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.37 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.0529 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.558 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7313 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.651 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.616 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.0904 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7394 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.1699 -DE/DX = 0.0 ! ! A22 A(4,11,12) 126.0984 -DE/DX = 0.0 ! ! A23 A(4,11,17) 115.9465 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.9008 -DE/DX = 0.0 ! ! A25 A(11,12,13) 125.9289 -DE/DX = 0.0 ! ! A26 A(11,12,16) 119.2879 -DE/DX = 0.0 ! ! A27 A(13,12,16) 114.6667 -DE/DX = 0.0 ! ! A28 A(12,13,14) 122.928 -DE/DX = 0.0 ! ! A29 A(12,13,15) 116.3599 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.6937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0145 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.4178 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.826 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.4226 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3904 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9053 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.7679 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.253 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.8229 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -177.2425 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.7693 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 2.1653 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1549 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.0493 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 176.9394 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 1.045 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7418 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.0956 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 176.3955 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -5.2508 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -48.8876 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 128.3585 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 135.5776 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -47.1763 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0106 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.5402 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -178.4128 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.1169 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -7.8275 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 172.3663 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 170.6181 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -9.1881 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -10.2239 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 173.9208 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 172.5781 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -3.2771 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 175.8688 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -5.6847 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -8.1088 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 170.3377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190736D+01 0.484803D+01 0.161713D+02 x -0.161598D+01 -0.410741D+01 -0.137008D+02 y -0.924584D+00 -0.235006D+01 -0.783895D+01 z -0.414468D+00 -0.105347D+01 -0.351401D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113182D+03 0.167718D+02 0.186612D+02 aniso 0.969332D+02 0.143640D+02 0.159821D+02 xx 0.127125D+03 0.188380D+02 0.209601D+02 yx 0.522035D+01 0.773575D+00 0.860719D+00 yy 0.570462D+02 0.845337D+01 0.940564D+01 zx 0.146544D+02 0.217156D+01 0.241618D+01 zy 0.180857D+02 0.268002D+01 0.298192D+01 zz 0.155374D+03 0.230241D+02 0.256178D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.25978688 0.01684413 0.03287119 6 -1.92689876 1.45584137 -0.28724686 6 -2.23866271 2.93074431 -2.44595941 6 -0.41013873 3.00512510 -4.37458591 6 1.78188457 1.53805400 -3.97896405 6 2.12402560 0.06652768 -1.81976423 1 3.84468157 -1.02567165 -1.64089150 7 3.80919549 1.43994742 -5.88728566 8 3.42165775 2.44577752 -7.95137931 8 5.78090097 0.34999364 -5.31592572 6 -0.80076030 4.70503566 -6.55747983 6 -2.92879891 4.90023486 -7.94701646 6 -5.12373937 3.19427072 -7.82062387 8 -7.05365756 3.54608642 -9.02666771 1 -4.92322582 1.50952838 -6.59033915 1 -3.05534711 6.35480917 -9.39287921 1 0.76017270 5.95727509 -7.01077119 1 -3.90443974 4.10959599 -2.64240357 1 -3.38972513 1.44872552 1.15234980 1 0.51877723 -1.13274206 1.71184998 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190736D+01 0.484803D+01 0.161713D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.190736D+01 0.484803D+01 0.161713D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113182D+03 0.167718D+02 0.186612D+02 aniso 0.969332D+02 0.143640D+02 0.159821D+02 xx 0.138131D+03 0.204688D+02 0.227746D+02 yx -0.248705D+02 -0.368543D+01 -0.410060D+01 yy 0.759293D+02 0.112516D+02 0.125190D+02 zx 0.121595D+02 0.180185D+01 0.200483D+01 zy -0.358445D+02 -0.531160D+01 -0.590995D+01 zz 0.125486D+03 0.185951D+02 0.206898D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-34\Freq\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H7O3N A antianti\\0,1\C,0.0446794645,-0.0620055805,-0.11593095 51\C,-0.0297030612,-0.2039872932,1.2703756303\C,1.13374999,-0.22440937 44,2.0367167804\C,2.4087445687,-0.0879015375,1.4577753528\C,2.44542287 85,0.045747648,0.0531921425\C,1.2889502229,0.0591794964,-0.7259580274\ 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I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 16 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 18.6 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 16:03:29 2024. -----Kestrel cluster job statistics----- Time info: real 12m8.832s user 50m14.697s sys 0m20.580s Disk space usage: 44K /scratch/305114.kestrel.chem.wisc.edu