Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305108.kestrel.chem.wisc.edu/Gau-221745.inp" -scrdir="/scratch/305108.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 221746. 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 ------- 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 150. D10 -180. D11 0. D12 180. D13 0. D14 -30. 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) 150.0 estimate D2E/DX2 ! ! D22 D(3,4,11,17) -30.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -30.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) 150.0 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) 180.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 0.0 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 180.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,15) 180.0 estimate D2E/DX2 ! ! D39 D(16,12,13,14) 180.0 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 4.858674 -0.566814 1.671530 13 6 0 6.192353 -0.566814 2.441530 14 8 0 6.266319 -0.014723 3.588416 15 1 0 7.073087 -1.038798 2.006054 16 1 0 4.795440 -1.038798 0.691054 17 1 0 3.864219 0.471984 3.174976 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 4.897858 3.698444 2.470008 2.972193 13 C 6.680388 6.300862 5.000287 3.902768 4.489802 14 O 7.221060 6.629443 5.237870 4.372099 5.225844 15 H 7.425087 7.172577 5.932552 4.757155 5.129968 16 H 4.955089 4.961178 3.981892 2.652782 2.641375 17 H 5.023488 4.268387 2.867152 2.288733 3.500658 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 4.375438 5.052643 2.718319 2.032453 3.784152 13 C 5.903923 6.551309 4.046338 2.960107 5.006542 14 O 6.619945 7.374770 5.007246 3.905140 6.076739 15 H 6.524359 7.048494 4.421589 3.278753 5.175651 16 H 3.966697 4.470122 2.051425 1.685469 2.904481 17 H 4.717327 5.649374 3.964000 3.463044 5.205276 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 2.832153 2.441460 1.275000 0.000000 15 H 3.438206 2.288733 1.090000 2.050238 0.000000 16 H 2.080479 1.090000 2.288733 3.406894 2.630000 17 H 1.090000 2.080479 2.652782 2.485538 3.734390 18 H 2.767081 3.985068 5.052381 5.045666 6.055426 19 H 4.750285 5.837869 7.174341 7.389814 8.084158 20 H 5.479000 6.237382 7.756785 8.311052 8.477036 16 17 18 19 20 16 H 0.000000 17 H 3.052786 0.000000 18 H 4.493905 2.673075 0.000000 19 H 5.971125 4.979418 2.514500 0.000000 20 H 5.962192 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 3.311071 -0.468163 0.045224 2 6 0 2.755168 -1.779712 0.048478 3 6 0 1.342311 -1.954581 -0.001092 4 6 0 0.485358 -0.817901 -0.053916 5 6 0 1.041261 0.493648 -0.057169 6 6 0 2.454118 0.668517 -0.007600 7 1 0 2.879485 1.672089 -0.010089 8 7 0 0.126857 1.706532 -0.113534 9 8 0 -1.263008 1.563396 -0.601579 10 8 0 0.551453 2.832019 0.254654 11 6 0 -1.042055 -1.006949 -0.107505 12 6 0 -1.832147 -0.102765 0.413731 13 6 0 -3.359559 -0.291812 0.360142 14 8 0 -3.854568 -1.329028 -0.191922 15 1 0 -4.017466 0.461099 0.794172 16 1 0 -1.408963 0.783953 0.885691 17 1 0 -1.465238 -1.893667 -0.579465 18 1 0 0.916945 -2.958153 0.001398 19 1 0 3.410892 -2.649477 0.088897 20 1 0 4.392162 -0.334356 0.083154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000421 0.5852993 0.4123027 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 725.6335744465 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= 4.66D-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 3 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.339425274 A.U. after 22 cycles NFock= 22 Conv=0.67D-08 -V/T= 2.0107 ********************************************************************** 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 -- -19.23430 -19.18552 -19.14406 -14.57840 -10.28628 Alpha occ. eigenvalues -- -10.28039 -10.25360 -10.24880 -10.24149 -10.23592 Alpha occ. eigenvalues -- -10.23384 -10.19922 -10.19570 -1.17972 -1.00626 Alpha occ. eigenvalues -- -0.98387 -0.89332 -0.81554 -0.80772 -0.76551 Alpha occ. eigenvalues -- -0.71798 -0.65997 -0.63017 -0.61252 -0.56132 Alpha occ. eigenvalues -- -0.55673 -0.52422 -0.51918 -0.49757 -0.48592 Alpha occ. eigenvalues -- -0.47522 -0.46988 -0.43836 -0.42794 -0.40600 Alpha occ. eigenvalues -- -0.39896 -0.39222 -0.37581 -0.36818 -0.33061 Alpha occ. eigenvalues -- -0.32423 -0.29790 -0.28858 -0.28722 -0.25156 Alpha occ. eigenvalues -- -0.21708 Alpha virt. eigenvalues -- -0.14373 -0.07016 -0.03702 -0.02177 0.01825 Alpha virt. eigenvalues -- 0.07445 0.08116 0.11234 0.11704 0.12724 Alpha virt. eigenvalues -- 0.13541 0.14839 0.15299 0.16888 0.17985 Alpha virt. eigenvalues -- 0.21316 0.22592 0.24491 0.26969 0.27653 Alpha virt. eigenvalues -- 0.29606 0.31068 0.34529 0.38613 0.46379 Alpha virt. eigenvalues -- 0.47584 0.48754 0.49898 0.50744 0.52458 Alpha virt. eigenvalues -- 0.53503 0.54261 0.55743 0.56191 0.56693 Alpha virt. eigenvalues -- 0.56942 0.57428 0.59388 0.60530 0.61637 Alpha virt. eigenvalues -- 0.62969 0.66419 0.67759 0.68035 0.71445 Alpha virt. eigenvalues -- 0.72097 0.76858 0.78300 0.79116 0.80135 Alpha virt. eigenvalues -- 0.81231 0.82214 0.83258 0.85837 0.86345 Alpha virt. eigenvalues -- 0.87665 0.88434 0.90500 0.91571 0.92734 Alpha virt. eigenvalues -- 0.93656 0.94540 0.97163 0.99112 1.00132 Alpha virt. eigenvalues -- 1.01811 1.02627 1.04131 1.06530 1.08258 Alpha virt. eigenvalues -- 1.10000 1.11029 1.13572 1.16725 1.19865 Alpha virt. eigenvalues -- 1.21270 1.22740 1.25105 1.28325 1.31838 Alpha virt. eigenvalues -- 1.34517 1.37501 1.40612 1.41710 1.43340 Alpha virt. eigenvalues -- 1.44762 1.45522 1.45985 1.48058 1.51145 Alpha virt. eigenvalues -- 1.53534 1.55456 1.56504 1.61131 1.62889 Alpha virt. eigenvalues -- 1.70645 1.71985 1.73239 1.74117 1.76204 Alpha virt. eigenvalues -- 1.77500 1.78196 1.81872 1.82882 1.84965 Alpha virt. eigenvalues -- 1.87269 1.90376 1.90804 1.92693 1.94496 Alpha virt. eigenvalues -- 1.96049 2.00785 2.03107 2.05645 2.06778 Alpha virt. eigenvalues -- 2.09249 2.10126 2.10927 2.16292 2.19304 Alpha virt. eigenvalues -- 2.20315 2.22454 2.22989 2.27496 2.28349 Alpha virt. eigenvalues -- 2.33387 2.35256 2.36832 2.37741 2.44375 Alpha virt. eigenvalues -- 2.48960 2.50096 2.53321 2.55159 2.56730 Alpha virt. eigenvalues -- 2.58296 2.60748 2.64742 2.66668 2.68928 Alpha virt. eigenvalues -- 2.73694 2.76910 2.83695 2.86252 2.87391 Alpha virt. eigenvalues -- 2.91038 2.97542 3.02280 3.13047 3.30622 Alpha virt. eigenvalues -- 3.63527 3.81282 3.82486 3.92805 4.01992 Alpha virt. eigenvalues -- 4.07093 4.09256 4.11030 4.22081 4.30792 Alpha virt. eigenvalues -- 4.34793 4.46976 4.66349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899442 0.516262 -0.027883 -0.031550 -0.017951 0.501575 2 C 0.516262 4.899665 0.481920 -0.012071 -0.039392 -0.021169 3 C -0.027883 0.481920 5.017094 0.499130 -0.020718 -0.046470 4 C -0.031550 -0.012071 0.499130 4.796562 0.446417 -0.042005 5 C -0.017951 -0.039392 -0.020718 0.446417 4.956927 0.469738 6 C 0.501575 -0.021169 -0.046470 -0.042005 0.469738 5.004151 7 H -0.034594 0.003755 0.000293 0.004598 -0.032296 0.349952 8 N 0.003195 -0.000281 0.004781 -0.022550 0.129000 -0.049984 9 O -0.000004 -0.000001 0.000204 0.002757 -0.041976 0.002117 10 O 0.000447 -0.000002 -0.000041 0.002474 -0.063052 0.002700 11 C -0.000091 0.005782 -0.050923 0.337867 -0.039526 0.006534 12 C 0.000015 -0.000260 0.004290 -0.010885 -0.013924 -0.000017 13 C 0.000000 0.000001 -0.000142 0.004330 0.000370 0.000004 14 O 0.000000 -0.000000 -0.000010 0.000792 0.000002 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000034 -0.000012 -0.000000 16 H -0.000015 0.000013 -0.000055 -0.011490 0.007468 -0.000198 17 H -0.000002 0.000064 -0.004411 -0.035410 0.003549 -0.000091 18 H 0.003948 -0.041971 0.363326 -0.036685 0.004111 0.000229 19 H -0.038255 0.358876 -0.034756 0.003036 0.000663 0.003820 20 H 0.364606 -0.037905 0.003825 0.000498 0.003137 -0.036797 7 8 9 10 11 12 1 C -0.034594 0.003195 -0.000004 0.000447 -0.000091 0.000015 2 C 0.003755 -0.000281 -0.000001 -0.000002 0.005782 -0.000260 3 C 0.000293 0.004781 0.000204 -0.000041 -0.050923 0.004290 4 C 0.004598 -0.022550 0.002757 0.002474 0.337867 -0.010885 5 C -0.032296 0.129000 -0.041976 -0.063052 -0.039526 -0.013924 6 C 0.349952 -0.049984 0.002117 0.002700 0.006534 -0.000017 7 H 0.528216 -0.008467 0.000070 0.010605 -0.000101 0.000007 8 N -0.008467 6.350894 0.197861 0.246165 -0.020241 -0.002239 9 O 0.000070 0.197861 8.447608 -0.058024 -0.039586 -0.090738 10 O 0.010605 0.246165 -0.058024 8.144514 0.000083 0.000264 11 C -0.000101 -0.020241 -0.039586 0.000083 5.074209 0.546826 12 C 0.000007 -0.002239 -0.090738 0.000264 0.546826 5.276157 13 C -0.000000 0.000157 0.002048 -0.000013 -0.009448 0.295114 14 O -0.000000 -0.000004 -0.000089 0.000000 0.002499 -0.083266 15 H -0.000000 -0.000028 0.000427 -0.000000 0.007437 -0.094622 16 H 0.000017 -0.018817 -0.063025 -0.000457 -0.058227 0.368932 17 H 0.000001 -0.000138 -0.000223 0.000001 0.360776 -0.051576 18 H 0.000010 -0.000037 0.000003 0.000000 -0.005941 0.000310 19 H -0.000124 0.000003 -0.000000 -0.000000 -0.000121 0.000001 20 H -0.004198 -0.000050 0.000000 0.000001 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000015 -0.000002 0.003948 2 C 0.000001 -0.000000 -0.000000 0.000013 0.000064 -0.041971 3 C -0.000142 -0.000010 0.000000 -0.000055 -0.004411 0.363326 4 C 0.004330 0.000792 0.000034 -0.011490 -0.035410 -0.036685 5 C 0.000370 0.000002 -0.000012 0.007468 0.003549 0.004111 6 C 0.000004 -0.000000 -0.000000 -0.000198 -0.000091 0.000229 7 H -0.000000 -0.000000 -0.000000 0.000017 0.000001 0.000010 8 N 0.000157 -0.000004 -0.000028 -0.018817 -0.000138 -0.000037 9 O 0.002048 -0.000089 0.000427 -0.063025 -0.000223 0.000003 10 O -0.000013 0.000000 -0.000000 -0.000457 0.000001 0.000000 11 C -0.009448 0.002499 0.007437 -0.058227 0.360776 -0.005941 12 C 0.295114 -0.083266 -0.094622 0.368932 -0.051576 0.000310 13 C 4.673425 0.509810 0.348291 -0.024423 -0.009298 -0.000001 14 O 0.509810 8.017961 -0.050789 0.002597 0.017657 0.000001 15 H 0.348291 -0.050789 0.646503 0.001778 0.000755 0.000000 16 H -0.024423 0.002597 0.001778 0.608428 0.005925 0.000006 17 H -0.009298 0.017657 0.000755 0.005925 0.540767 0.002913 18 H -0.000001 0.000001 0.000000 0.000006 0.002913 0.547832 19 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.003732 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000139 19 20 1 C -0.038255 0.364606 2 C 0.358876 -0.037905 3 C -0.034756 0.003825 4 C 0.003036 0.000498 5 C 0.000663 0.003137 6 C 0.003820 -0.036797 7 H -0.000124 -0.004198 8 N 0.000003 -0.000050 9 O -0.000000 0.000000 10 O -0.000000 0.000001 11 C -0.000121 0.000002 12 C 0.000001 0.000000 13 C -0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H 0.000000 -0.000000 18 H -0.003732 -0.000139 19 H 0.554412 -0.003985 20 H -0.003985 0.551485 Mulliken charges: 1 1 C -0.139145 2 C -0.113287 3 C -0.189454 4 C 0.104152 5 C 0.247466 6 C -0.144089 7 H 0.182257 8 N 0.190778 9 O -0.359429 10 O -0.285666 11 C -0.117811 12 C -0.144388 13 C 0.209775 14 O -0.417162 15 H 0.140226 16 H 0.181543 17 H 0.168740 18 H 0.165814 19 H 0.160160 20 H 0.159520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020375 2 C 0.046872 3 C -0.023640 4 C 0.104152 5 C 0.247466 6 C 0.038168 8 N 0.190778 9 O -0.359429 10 O -0.285666 11 C 0.050929 12 C 0.037155 13 C 0.350001 14 O -0.417162 Electronic spatial extent (au): = 2529.1210 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4602 Y= -1.2738 Z= 1.2692 Tot= 5.7487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6599 YY= -75.5714 ZZ= -75.0500 XY= -8.6190 XZ= -4.4703 YZ= 0.6524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4339 YY= -1.4776 ZZ= -0.9563 XY= -8.6190 XZ= -4.4703 YZ= 0.6524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.3106 YYY= -19.0988 ZZZ= -1.9153 XYY= 20.3635 XXY= 31.1855 XXZ= 14.8014 XZZ= -12.2272 YZZ= 7.9346 YYZ= -1.1318 XYZ= -2.5014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2179.5041 YYYY= -949.6922 ZZZZ= -104.1329 XXXY= -149.4797 XXXZ= -41.6934 YYYX= -20.8502 YYYZ= -1.7323 ZZZX= 5.1202 ZZZY= 2.0048 XXYY= -529.5786 XXZZ= -392.5071 YYZZ= -177.8806 XXYZ= -6.4039 YYXZ= -3.9295 ZZXY= 10.7690 N-N= 7.256335744465D+02 E-N=-2.913440394566D+03 KE= 6.207232095520D+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 0.021019559 -0.000107706 0.010627835 2 6 0.020729878 -0.000096309 -0.010797445 3 6 -0.005923836 0.001178600 -0.027814986 4 6 0.028994763 0.004129288 0.024456747 5 6 -0.002242456 0.000306367 -0.001858008 6 6 0.001055423 -0.002099094 0.010484706 7 1 0.001556233 0.000232814 0.003857037 8 7 0.070045548 0.032548199 -0.007855299 9 8 -0.102987089 0.009302104 -0.118703071 10 8 -0.006856142 0.017100631 0.061883044 11 6 -0.062773962 0.009422161 0.011924393 12 6 0.050554300 -0.047457892 0.026284409 13 6 -0.034672800 0.040388896 0.060920397 14 8 0.001180088 -0.033613090 -0.067167045 15 1 0.003758411 -0.003828939 -0.005397682 16 1 0.011911220 -0.027677385 0.036800685 17 1 -0.004446418 0.000136590 -0.002732543 18 1 0.002342808 -0.000255332 -0.003919026 19 1 0.002582680 0.000144809 -0.001498764 20 1 0.004171792 0.000245286 0.000504616 ------------------------------------------------------------------- Cartesian Forces: Max 0.118703071 RMS 0.032337022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205267797 RMS 0.053640108 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=-4.12146442D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.26341703 RMS(Int)= 0.01411371 Iteration 2 RMS(Cart)= 0.02363791 RMS(Int)= 0.00036444 Iteration 3 RMS(Cart)= 0.00028181 RMS(Int)= 0.00034346 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00034346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.05022 0.00000 -0.02765 -0.02768 2.66424 R2 2.69191 -0.04378 0.00000 -0.02373 -0.02377 2.66815 R3 2.05980 -0.00387 0.00000 -0.00224 -0.00224 2.05757 R4 2.69191 -0.03673 0.00000 -0.01997 -0.01995 2.67196 R5 2.05980 -0.00299 0.00000 -0.00173 -0.00173 2.05807 R6 2.69191 -0.01157 0.00000 -0.00560 -0.00556 2.68636 R7 2.05980 -0.00392 0.00000 -0.00227 -0.00227 2.05753 R8 2.69191 0.09128 0.00000 0.04940 0.04943 2.74134 R9 2.91018 0.00045 0.00000 0.00028 0.00028 2.91046 R10 2.69191 -0.01413 0.00000 -0.00698 -0.00699 2.68493 R11 2.87238 -0.00213 0.00000 -0.00131 -0.00131 2.87108 R12 2.05980 -0.00386 0.00000 -0.00223 -0.00223 2.05757 R13 2.79679 -0.13773 0.00000 -0.07993 -0.07993 2.71686 R14 2.37728 -0.06433 0.00000 -0.02327 -0.02327 2.35400 R15 2.47365 0.03715 0.00000 0.01542 0.01542 2.48907 R16 2.05980 -0.00266 0.00000 -0.00154 -0.00154 2.05826 R17 2.91018 -0.03157 0.00000 -0.01991 -0.01991 2.89026 R18 2.05980 -0.02181 0.00000 -0.01262 -0.01262 2.04718 R19 2.40940 -0.07490 0.00000 -0.02844 -0.02844 2.38097 R20 2.05980 0.00685 0.00000 0.00396 0.00396 2.06376 A1 2.09440 -0.00320 0.00000 -0.00472 -0.00483 2.08957 A2 2.09440 0.00330 0.00000 0.00367 0.00371 2.09810 A3 2.09440 -0.00010 0.00000 0.00106 0.00109 2.09549 A4 2.09440 0.00069 0.00000 -0.00199 -0.00204 2.09236 A5 2.09440 -0.00035 0.00000 0.00099 0.00101 2.09540 A6 2.09440 -0.00034 0.00000 0.00100 0.00102 2.09541 A7 2.09440 0.04282 0.00000 0.02946 0.02947 2.12386 A8 2.09440 -0.01900 0.00000 -0.01287 -0.01291 2.08148 A9 2.09440 -0.02382 0.00000 -0.01658 -0.01663 2.07776 A10 2.09440 -0.05070 0.00000 -0.03199 -0.03196 2.06243 A11 2.09440 -0.15456 0.00000 -0.10351 -0.10353 1.99086 A12 2.09440 0.20527 0.00000 0.13550 0.13547 2.22986 A13 2.09440 -0.02425 0.00000 -0.01445 -0.01452 2.07988 A14 2.09440 0.20093 0.00000 0.13264 0.13255 2.22695 A15 2.09440 -0.17668 0.00000 -0.11819 -0.11821 1.97618 A16 2.09440 0.03463 0.00000 0.02370 0.02360 2.11800 A17 2.09440 -0.01571 0.00000 -0.01062 -0.01060 2.08379 A18 2.09440 -0.01892 0.00000 -0.01308 -0.01308 2.08132 A19 2.09440 0.08834 0.00000 0.05868 0.05783 2.15222 A20 2.09440 -0.05064 0.00000 -0.03364 -0.03448 2.05991 A21 2.09440 -0.03770 0.00000 -0.02504 -0.02589 2.06851 A22 2.09440 0.09618 0.00000 0.06692 0.06668 2.16107 A23 2.09440 -0.05271 0.00000 -0.03701 -0.03725 2.05714 A24 2.09440 -0.04347 0.00000 -0.02990 -0.03015 2.06425 A25 2.09440 -0.01140 0.00000 -0.00793 -0.00797 2.08643 A26 2.09440 0.02688 0.00000 0.02025 0.02020 2.11460 A27 2.09440 -0.01548 0.00000 -0.01232 -0.01236 2.08204 A28 2.09440 0.01135 0.00000 0.00789 0.00789 2.10229 A29 2.09440 -0.00909 0.00000 -0.00657 -0.00657 2.08782 A30 2.09440 -0.00226 0.00000 -0.00132 -0.00132 2.09307 D1 0.00000 -0.00930 0.00000 -0.00949 -0.00955 -0.00955 D2 3.14159 -0.00388 0.00000 -0.00397 -0.00407 3.13753 D3 3.14159 -0.00143 0.00000 -0.00143 -0.00161 3.13998 D4 -0.00000 0.00399 0.00000 0.00409 0.00387 0.00387 D5 -0.00000 0.00217 0.00000 0.00225 0.00199 0.00199 D6 3.14159 0.01571 0.00000 0.01609 0.01567 -3.12592 D7 3.14159 -0.00571 0.00000 -0.00581 -0.00593 3.13566 D8 0.00000 0.00783 0.00000 0.00803 0.00775 0.00775 D9 -0.00000 -0.00103 0.00000 -0.00106 -0.00119 -0.00119 D10 3.14159 0.01223 0.00000 0.01249 0.01222 -3.12937 D11 -3.14159 -0.00645 0.00000 -0.00658 -0.00667 3.13492 D12 0.00000 0.00682 0.00000 0.00697 0.00674 0.00674 D13 -0.00000 0.01850 0.00000 0.01885 0.01884 0.01884 D14 -3.14159 0.02662 0.00000 0.02726 0.02641 -3.11519 D15 3.14159 0.00524 0.00000 0.00530 0.00546 -3.13613 D16 0.00000 0.01336 0.00000 0.01371 0.01303 0.01303 D17 0.00000 -0.02564 0.00000 -0.02609 -0.02581 -0.02581 D18 3.14159 -0.04523 0.00000 -0.04637 -0.04728 3.09431 D19 3.14159 -0.03376 0.00000 -0.03450 -0.03455 3.10704 D20 -0.00000 -0.05335 0.00000 -0.05478 -0.05602 -0.05602 D21 2.61799 -0.08223 0.00000 -0.08638 -0.08635 2.53164 D22 -0.52360 -0.04137 0.00000 -0.04456 -0.04462 -0.56822 D23 -0.52360 -0.07411 0.00000 -0.07797 -0.07791 -0.60151 D24 2.61799 -0.03325 0.00000 -0.03615 -0.03618 2.58182 D25 0.00000 0.01530 0.00000 0.01554 0.01590 0.01590 D26 -3.14159 0.00176 0.00000 0.00170 0.00224 -3.13935 D27 -3.14159 0.03490 0.00000 0.03582 0.03441 -3.10718 D28 0.00000 0.02136 0.00000 0.02198 0.02075 0.02075 D29 -0.34907 -0.06470 0.00000 -0.06892 -0.06883 -0.41789 D30 2.79253 0.00868 0.00000 0.00895 0.00898 2.80151 D31 2.79253 -0.08429 0.00000 -0.08919 -0.08923 2.70330 D32 -0.34907 -0.01092 0.00000 -0.01133 -0.01142 -0.36048 D33 -3.14159 0.01191 0.00000 0.01278 0.01289 -3.12870 D34 0.00000 -0.00447 0.00000 -0.00399 -0.00403 -0.00403 D35 -0.00000 -0.02895 0.00000 -0.02904 -0.02899 -0.02899 D36 3.14159 -0.04533 0.00000 -0.04580 -0.04592 3.09567 D37 0.00000 -0.00847 0.00000 -0.00868 -0.00860 -0.00860 D38 3.14159 -0.00823 0.00000 -0.00842 -0.00834 3.13325 D39 3.14159 0.00791 0.00000 0.00809 0.00800 -3.13359 D40 -0.00000 0.00816 0.00000 0.00835 0.00827 0.00827 Item Value Threshold Converged? Maximum Force 0.205268 0.000450 NO RMS Force 0.053640 0.000300 NO Maximum Displacement 1.348794 0.001800 NO RMS Displacement 0.271954 0.001200 NO Predicted change in Energy=-1.689549D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017916 -0.011671 0.041335 2 6 0 0.101265 -0.016824 1.448713 3 6 0 1.366660 -0.007665 2.079521 4 6 0 2.574562 0.005340 1.330099 5 6 0 2.482162 0.033177 -0.117342 6 6 0 1.200320 0.014331 -0.729878 7 1 0 1.129456 0.033057 -1.816228 8 7 0 3.623217 0.107968 -1.117691 9 8 0 4.917039 0.648821 -0.800692 10 8 0 3.396879 -0.243722 -2.291068 11 6 0 3.849693 -0.023280 2.193396 12 6 0 4.956481 -0.647090 1.845842 13 6 0 6.161508 -0.626100 2.787501 14 8 0 6.103685 -0.009846 3.884939 15 1 0 7.077197 -1.149466 2.504166 16 1 0 5.024277 -1.189055 0.910284 17 1 0 3.818680 0.470379 3.163791 18 1 0 1.419342 -0.023363 3.166933 19 1 0 -0.807361 -0.033008 2.048917 20 1 0 -0.953692 -0.020190 -0.450019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409854 0.000000 3 C 2.444040 1.413940 0.000000 4 C 2.863153 2.476239 1.421559 0.000000 5 C 2.469757 2.850211 2.464188 1.450655 0.000000 6 C 1.411922 2.440318 2.814405 2.476314 1.420801 7 H 2.165193 3.423376 3.903176 3.462437 2.171641 8 N 3.788911 4.359605 3.915047 2.664937 1.519308 9 O 5.014646 5.356734 4.618636 3.231337 2.602808 10 O 4.112340 4.989842 4.824890 3.721705 2.374545 11 C 4.394772 3.821690 2.485693 1.540149 2.685673 12 C 5.296171 4.912033 3.653804 2.522933 3.230961 13 C 6.757417 6.236195 4.886130 3.922871 4.733957 14 O 7.197908 6.477985 5.069413 4.356850 5.397734 15 H 7.562643 7.145662 5.839030 4.794343 5.420820 16 H 5.215837 5.089212 4.017581 2.757522 3.002035 17 H 4.942460 4.122867 2.723338 2.264181 3.569770 18 H 3.425419 2.165560 1.088800 2.170096 3.452426 19 H 2.170697 1.089086 2.174384 3.457684 3.939293 20 H 1.088817 2.172125 3.432603 3.951967 3.452335 6 7 8 9 10 6 C 0.000000 7 H 1.088819 0.000000 8 N 2.455524 2.590831 0.000000 9 O 3.771153 3.969416 1.437702 0.000000 10 O 2.707172 2.333085 1.245684 2.308407 0.000000 11 C 3.945393 4.845611 3.321418 3.248924 4.512655 12 C 4.602234 5.340362 3.336200 2.947047 4.439492 13 C 6.115186 6.852033 4.715115 4.006153 5.794934 14 O 6.733506 7.566247 5.585061 4.878228 6.747189 15 H 6.808168 7.445790 5.160327 4.338457 6.112233 16 H 4.331388 4.908875 2.785305 2.513310 3.713588 17 H 4.714281 5.676597 4.301237 4.117689 5.517549 18 H 3.903143 4.991904 4.819991 5.331769 5.809388 19 H 3.428517 4.323768 5.447688 6.430702 6.046115 20 H 2.172390 2.491760 4.627127 5.919124 4.729365 11 12 13 14 15 11 C 0.000000 12 C 1.317160 0.000000 13 C 2.461878 1.529462 0.000000 14 O 2.818151 2.424886 1.259953 0.000000 15 H 3.432441 2.276666 1.092097 2.037889 0.000000 16 H 2.094052 1.083323 2.265868 3.377014 2.599328 17 H 1.089187 2.068893 2.613944 2.443751 3.698234 18 H 2.618087 3.826966 4.795352 4.739070 5.806779 19 H 4.659306 5.800018 7.032952 7.150809 7.976214 20 H 5.482715 6.371351 7.840583 8.282423 8.631202 16 17 18 19 20 16 H 0.000000 17 H 3.047208 0.000000 18 H 4.409859 2.449614 0.000000 19 H 6.053176 4.785039 2.491638 0.000000 20 H 6.241216 6.006314 4.325927 2.503249 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 3.060649 -1.129911 0.069371 2 6 0 2.212977 -2.254510 0.002922 3 6 0 0.812068 -2.077424 -0.070035 4 6 0 0.222250 -0.784020 -0.077244 5 6 0 1.100709 0.369493 -0.031234 6 6 0 2.504724 0.167830 0.050918 7 1 0 3.165188 1.032680 0.087653 8 7 0 0.708243 1.836213 -0.086026 9 8 0 -0.516850 2.304319 -0.675103 10 8 0 1.528060 2.677343 0.328860 11 6 0 -1.317137 -0.795933 -0.124204 12 6 0 -2.076125 0.090091 0.487196 13 6 0 -3.598098 -0.024544 0.388649 14 8 0 -4.126631 -0.952969 -0.279303 15 1 0 -4.228721 0.704802 0.901529 16 1 0 -1.641756 0.891380 1.072730 17 1 0 -1.803723 -1.607100 -0.664175 18 1 0 0.166288 -2.953156 -0.109376 19 1 0 2.636187 -3.257955 0.012937 20 1 0 4.140105 -1.260100 0.127219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1234319 0.5646410 0.3860296 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 708.5347513972 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= 4.56D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.994950 -0.019527 0.005750 0.098288 Ang= -11.52 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) = -627.409003917 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0110 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 0.015394239 0.000335952 0.006787091 2 6 0.013144704 -0.000775195 -0.006110992 3 6 -0.006272533 0.001020867 -0.021305885 4 6 0.021717977 0.004408875 0.010262652 5 6 -0.003905372 0.000245246 0.004843196 6 6 0.000142957 -0.000141401 0.008950267 7 1 0.002502877 -0.000084719 0.004127164 8 7 0.089347276 0.034591994 -0.006657940 9 8 -0.118692402 -0.047001188 -0.013880387 10 8 0.001620063 0.009399042 0.043767433 11 6 -0.043713040 0.011059238 -0.021008988 12 6 0.043726993 -0.016690919 0.008198968 13 6 -0.034249772 0.035770419 0.041931214 14 8 0.006983138 -0.029786493 -0.049625612 15 1 0.003713862 -0.003924170 -0.004880370 16 1 0.005132668 0.000472355 -0.000228293 17 1 -0.003807503 0.000403466 -0.001659447 18 1 0.001931833 0.000254805 -0.002733654 19 1 0.002206310 0.000164753 -0.000727298 20 1 0.003075723 0.000277072 -0.000049118 ------------------------------------------------------------------- Cartesian Forces: Max 0.118692402 RMS 0.026429814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127556425 RMS 0.018336837 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= -6.96D-02 DEPred=-1.69D-01 R= 4.12D-01 Trust test= 4.12D-01 RLast= 3.66D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00255 0.00300 Eigenvalues --- 0.01277 0.01298 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01771 0.01793 Eigenvalues --- 0.02008 0.03332 0.15989 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16024 0.21975 Eigenvalues --- 0.22000 0.22000 0.22124 0.22610 0.24380 Eigenvalues --- 0.24900 0.24997 0.25000 0.28014 0.28504 Eigenvalues --- 0.30013 0.31778 0.34778 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37554 Eigenvalues --- 0.38420 0.41380 0.41509 0.41790 0.41790 Eigenvalues --- 0.64373 0.73044 0.79557 1.48679 RFO step: Lambda=-1.75494703D-01 EMin= 2.31720655D-03 Quartic linear search produced a step of 0.89209. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.21959950 RMS(Int)= 0.01918967 Iteration 2 RMS(Cart)= 0.02435672 RMS(Int)= 0.00086778 Iteration 3 RMS(Cart)= 0.00036569 RMS(Int)= 0.00083514 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00083514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66424 -0.01507 -0.02469 -0.01584 -0.04058 2.62366 R2 2.66815 -0.02012 -0.02120 -0.02549 -0.04674 2.62141 R3 2.05757 -0.00272 -0.00199 -0.00454 -0.00653 2.05103 R4 2.67196 -0.01734 -0.01780 -0.02218 -0.03996 2.63200 R5 2.05807 -0.00224 -0.00154 -0.00377 -0.00531 2.05276 R6 2.68636 -0.01760 -0.00496 -0.02729 -0.03218 2.65418 R7 2.05753 -0.00264 -0.00202 -0.00437 -0.00639 2.05114 R8 2.74134 -0.03209 0.04409 -0.07043 -0.02633 2.71501 R9 2.91046 -0.03363 0.00025 -0.07236 -0.07211 2.83836 R10 2.68493 -0.02117 -0.00624 -0.03275 -0.03899 2.64594 R11 2.87108 -0.03627 -0.00117 -0.07468 -0.07585 2.79523 R12 2.05757 -0.00428 -0.00199 -0.00749 -0.00948 2.04809 R13 2.71686 -0.12756 -0.07131 -0.22068 -0.29198 2.42488 R14 2.35400 -0.04417 -0.02076 -0.03171 -0.05247 2.30153 R15 2.48907 0.02919 0.01376 0.02747 0.04123 2.53030 R16 2.05826 -0.00119 -0.00137 -0.00182 -0.00319 2.05507 R17 2.89026 -0.02627 -0.01776 -0.05267 -0.07043 2.81983 R18 2.04718 0.00028 -0.01126 0.00400 -0.00725 2.03993 R19 2.38097 -0.05811 -0.02537 -0.04715 -0.07251 2.30845 R20 2.06376 0.00626 0.00354 0.01075 0.01429 2.07806 A1 2.08957 -0.00178 -0.00431 -0.00501 -0.00952 2.08005 A2 2.09810 0.00237 0.00331 0.00692 0.01029 2.10839 A3 2.09549 -0.00058 0.00097 -0.00196 -0.00094 2.09455 A4 2.09236 -0.00060 -0.00182 -0.00230 -0.00423 2.08813 A5 2.09540 0.00093 0.00090 0.00299 0.00394 2.09934 A6 2.09541 -0.00033 0.00091 -0.00071 0.00023 2.09564 A7 2.12386 0.00230 0.02629 0.00308 0.02930 2.15316 A8 2.08148 0.00097 -0.01152 0.00479 -0.00681 2.07468 A9 2.07776 -0.00327 -0.01484 -0.00799 -0.02295 2.05481 A10 2.06243 -0.00711 -0.02851 -0.01207 -0.04063 2.02180 A11 1.99086 0.00787 -0.09236 0.03211 -0.06024 1.93062 A12 2.22986 -0.00076 0.12085 -0.02010 0.10066 2.33052 A13 2.07988 0.01204 -0.01295 0.03015 0.01688 2.09676 A14 2.22695 -0.01592 0.11825 -0.05516 0.06278 2.28973 A15 1.97618 0.00388 -0.10546 0.02469 -0.08080 1.89538 A16 2.11800 -0.00484 0.02105 -0.01426 0.00657 2.12457 A17 2.08379 0.00471 -0.00946 0.01391 0.00444 2.08823 A18 2.08132 0.00013 -0.01167 0.00022 -0.01149 2.06982 A19 2.15222 -0.02088 0.05159 -0.05784 -0.00927 2.14295 A20 2.05991 0.00196 -0.03076 0.00775 -0.02604 2.03387 A21 2.06851 0.01904 -0.02309 0.04633 0.02016 2.08866 A22 2.16107 0.01138 0.05948 0.02296 0.08157 2.24264 A23 2.05714 -0.00985 -0.03323 -0.02458 -0.05866 1.99849 A24 2.06425 -0.00155 -0.02689 0.00035 -0.02745 2.03680 A25 2.08643 -0.00068 -0.00711 -0.00114 -0.00837 2.07806 A26 2.11460 0.00513 0.01802 0.01571 0.03360 2.14820 A27 2.08204 -0.00444 -0.01102 -0.01470 -0.02584 2.05620 A28 2.10229 0.00991 0.00704 0.02420 0.03124 2.13353 A29 2.08782 -0.00878 -0.00586 -0.02358 -0.02945 2.05838 A30 2.09307 -0.00112 -0.00118 -0.00061 -0.00179 2.09128 D1 -0.00955 0.00019 -0.00852 -0.00626 -0.01484 -0.02439 D2 3.13753 -0.00012 -0.00363 -0.00360 -0.00757 3.12995 D3 3.13998 0.00036 -0.00144 0.00050 -0.00099 3.13900 D4 0.00387 0.00005 0.00345 0.00316 0.00627 0.01015 D5 0.00199 0.00010 0.00178 0.00188 0.00348 0.00547 D6 -3.12592 0.00019 0.01398 0.01269 0.02626 -3.09966 D7 3.13566 -0.00006 -0.00529 -0.00483 -0.01021 3.12545 D8 0.00775 0.00003 0.00691 0.00598 0.01257 0.02032 D9 -0.00119 -0.00030 -0.00106 -0.00223 -0.00383 -0.00502 D10 -3.12937 -0.00018 0.01090 0.00852 0.01864 -3.11074 D11 3.13492 0.00002 -0.00595 -0.00489 -0.01106 3.12386 D12 0.00674 0.00014 0.00601 0.00586 0.01140 0.01814 D13 0.01884 0.00009 0.01680 0.01467 0.03139 0.05023 D14 -3.11519 0.00041 0.02356 0.02252 0.04398 -3.07120 D15 -3.13613 -0.00000 0.00487 0.00403 0.00928 -3.12685 D16 0.01303 0.00032 0.01162 0.01189 0.02187 0.03490 D17 -0.02581 0.00002 -0.02302 -0.01913 -0.04170 -0.06751 D18 3.09431 -0.00033 -0.04218 -0.03840 -0.08219 3.01213 D19 3.10704 -0.00032 -0.03082 -0.02794 -0.05899 3.04805 D20 -0.05602 -0.00066 -0.04998 -0.04720 -0.09947 -0.15550 D21 2.53164 -0.00011 -0.07703 -0.07544 -0.15236 2.37929 D22 -0.56822 0.00074 -0.03981 -0.03889 -0.07919 -0.64741 D23 -0.60151 0.00028 -0.06950 -0.06676 -0.13577 -0.73727 D24 2.58182 0.00113 -0.03227 -0.03021 -0.06260 2.51921 D25 0.01590 -0.00007 0.01419 0.01125 0.02634 0.04224 D26 -3.13935 -0.00013 0.00200 0.00056 0.00391 -3.13544 D27 -3.10718 0.00048 0.03070 0.02885 0.05700 -3.05018 D28 0.02075 0.00042 0.01851 0.01815 0.03458 0.05533 D29 -0.41789 0.00172 -0.06140 -0.05374 -0.11500 -0.53290 D30 2.80151 -0.00102 0.00801 0.00159 0.00921 2.81072 D31 2.70330 0.00149 -0.07960 -0.07192 -0.15113 2.55217 D32 -0.36048 -0.00125 -0.01018 -0.01659 -0.02692 -0.38740 D33 -3.12870 0.00156 0.01150 0.01921 0.03125 -3.09745 D34 -0.00403 0.00222 -0.00359 0.00973 0.00612 0.00209 D35 -0.02899 0.00052 -0.02587 -0.01804 -0.04389 -0.07288 D36 3.09567 0.00118 -0.04096 -0.02751 -0.06902 3.02665 D37 -0.00860 0.00050 -0.00767 -0.00406 -0.01143 -0.02004 D38 3.13325 0.00053 -0.00744 -0.00365 -0.01080 3.12245 D39 -3.13359 -0.00024 0.00714 0.00495 0.01180 -3.12179 D40 0.00827 -0.00021 0.00737 0.00535 0.01243 0.02070 Item Value Threshold Converged? Maximum Force 0.127556 0.000450 NO RMS Force 0.018337 0.000300 NO Maximum Displacement 0.705000 0.001800 NO RMS Displacement 0.214470 0.001200 NO Predicted change in Energy=-1.971029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085801 -0.050194 0.068081 2 6 0 0.235785 -0.031682 1.448211 3 6 0 1.513162 0.010100 2.001780 4 6 0 2.688171 0.029421 1.232569 5 6 0 2.503680 0.068236 -0.191730 6 6 0 1.215148 0.002912 -0.735689 7 1 0 1.105290 0.028376 -1.813610 8 7 0 3.473412 0.240632 -1.295290 9 8 0 4.551154 0.926162 -1.172411 10 8 0 3.107816 -0.114878 -2.401308 11 6 0 3.900571 -0.024467 2.117535 12 6 0 5.011687 -0.755973 1.965274 13 6 0 6.073185 -0.688311 3.011829 14 8 0 5.973446 0.028621 3.995862 15 1 0 6.969762 -1.310633 2.877236 16 1 0 5.165507 -1.427979 1.134591 17 1 0 3.806211 0.533292 3.046324 18 1 0 1.616901 -0.005131 3.082120 19 1 0 -0.636805 -0.061583 2.094497 20 1 0 -0.900601 -0.085128 -0.383355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388379 0.000000 3 C 2.404202 1.392795 0.000000 4 C 2.852140 2.462607 1.404530 0.000000 5 C 2.434680 2.800488 2.407486 1.436722 0.000000 6 C 1.387189 2.393693 2.753652 2.458565 1.400169 7 H 2.141563 3.376258 3.837172 3.432888 2.141864 8 N 3.663232 4.252432 3.842706 2.655426 1.479171 9 O 4.736187 5.138826 4.488212 3.171558 2.426917 10 O 3.903158 4.803569 4.684625 3.660872 2.297987 11 C 4.330519 3.725414 2.390463 1.501993 2.700482 12 C 5.325581 4.858106 3.581602 2.559770 3.409117 13 C 6.702359 6.078758 4.722477 3.890915 4.855566 14 O 7.077997 6.278130 4.885779 4.292880 5.438453 15 H 7.541152 7.001734 5.682010 4.778357 5.591576 16 H 5.370210 5.133241 4.019914 2.875901 3.329130 17 H 4.801233 3.952355 2.573495 2.189431 3.521059 18 H 3.380936 2.139590 1.085417 2.137675 3.392617 19 H 2.151430 1.086275 2.153160 3.436084 3.886687 20 H 1.085359 2.156122 3.394730 3.937464 3.413117 6 7 8 9 10 6 C 0.000000 7 H 1.083804 0.000000 8 N 2.338679 2.433457 0.000000 9 O 3.488847 3.618168 1.283191 0.000000 10 O 2.523955 2.091894 1.217917 2.162678 0.000000 11 C 3.918308 4.823929 3.449655 3.485785 4.588745 12 C 4.720679 5.491366 3.740426 3.589810 4.806533 13 C 6.174318 6.962649 5.115958 4.736134 6.198733 14 O 6.710412 7.579506 5.855887 5.435029 7.011149 15 H 6.920564 7.628173 5.660465 5.220398 6.648871 16 H 4.598993 5.224770 3.398790 3.352860 4.296616 17 H 4.615034 5.582909 4.364175 4.301978 5.530332 18 H 3.838898 4.922504 4.761172 5.251493 5.683560 19 H 3.382875 4.279753 5.336280 6.209932 5.851264 20 H 2.146692 2.466193 4.479926 5.600621 4.487808 11 12 13 14 15 11 C 0.000000 12 C 1.338978 0.000000 13 C 2.441455 1.492191 0.000000 14 O 2.797810 2.379886 1.221581 0.000000 15 H 3.413400 2.230108 1.099659 2.009371 0.000000 16 H 2.129810 1.079485 2.212467 3.310789 2.511159 17 H 1.087496 2.069793 2.575398 2.419343 3.665611 18 H 2.479102 3.651805 4.508896 4.451465 5.513568 19 H 4.537587 5.692481 6.801342 6.878862 7.748076 20 H 5.413815 6.396971 7.779768 8.151258 8.606738 16 17 18 19 20 16 H 0.000000 17 H 3.057613 0.000000 18 H 4.290684 2.254830 0.000000 19 H 6.037822 4.582603 2.461256 0.000000 20 H 6.395708 5.856554 4.284126 2.491966 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 2.730856 -1.549601 0.113677 2 6 0 1.699108 -2.466356 -0.036826 3 6 0 0.385871 -2.014374 -0.141700 4 6 0 0.030520 -0.656244 -0.097979 5 6 0 1.121346 0.273639 -0.000064 6 6 0 2.434782 -0.194447 0.127429 7 1 0 3.238001 0.529034 0.205173 8 7 0 1.152124 1.750575 -0.075297 9 8 0 0.319490 2.427939 -0.778489 10 8 0 2.136950 2.298446 0.386521 11 6 0 -1.462637 -0.498682 -0.138477 12 6 0 -2.235256 0.312692 0.594732 13 6 0 -3.716058 0.257487 0.419199 14 8 0 -4.249381 -0.489529 -0.386899 15 1 0 -4.333902 0.918786 1.043862 16 1 0 -1.841298 0.985740 1.341117 17 1 0 -1.974168 -1.211585 -0.780934 18 1 0 -0.413716 -2.743090 -0.229809 19 1 0 1.911779 -3.531337 -0.060925 20 1 0 3.760771 -1.881109 0.199591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495607 0.5455158 0.3842779 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 715.7356110272 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= 3.98D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996726 -0.010390 0.007693 0.079816 Ang= -9.28 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) = -627.438960318 A.U. after 16 cycles NFock= 16 Conv=0.90D-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 -0.001412327 0.000159423 0.001012486 2 6 -0.000653360 -0.001539928 0.003415749 3 6 -0.007158236 -0.000180001 -0.001797803 4 6 0.011346078 0.002952160 0.000273968 5 6 -0.005010432 -0.004597628 0.008006160 6 6 -0.007741516 0.001225168 0.002099993 7 1 0.000546406 -0.000177960 0.003384982 8 7 0.056530954 0.047910920 -0.001234397 9 8 -0.042365369 -0.033467751 0.021383143 10 8 -0.001534613 -0.016685361 -0.011680801 11 6 -0.008669704 0.001955067 -0.021626260 12 6 0.008890910 -0.001668761 0.003914319 13 6 -0.011732465 0.009008072 0.005108432 14 8 0.003184900 -0.003420825 -0.001881740 15 1 0.002654719 -0.003940098 -0.003852342 16 1 0.001465226 -0.000436190 -0.006496794 17 1 0.000891774 0.001949837 -0.000660191 18 1 0.000134990 0.000495716 0.000312404 19 1 0.000575634 0.000361412 0.000786281 20 1 0.000056429 0.000096726 -0.000467589 ------------------------------------------------------------------- Cartesian Forces: Max 0.056530954 RMS 0.013343144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052226034 RMS 0.012525221 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 2 3 DE= -3.00D-02 DEPred=-1.97D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 5.0454D-01 1.6243D+00 Trust test= 1.52D+00 RLast= 5.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00237 0.00237 0.00496 Eigenvalues --- 0.01257 0.01296 0.01762 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01767 0.01768 0.01820 Eigenvalues --- 0.01850 0.03302 0.15916 0.15968 0.15990 Eigenvalues --- 0.15997 0.15998 0.16000 0.16035 0.20271 Eigenvalues --- 0.22000 0.22006 0.22050 0.22395 0.23836 Eigenvalues --- 0.24543 0.24993 0.25118 0.28219 0.28583 Eigenvalues --- 0.29428 0.33625 0.34777 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34996 0.37145 Eigenvalues --- 0.38373 0.41074 0.41781 0.41790 0.44646 Eigenvalues --- 0.62769 0.67759 0.78053 0.89787 RFO step: Lambda=-3.30269555D-02 EMin= 2.26021297D-03 Quartic linear search produced a step of -0.02642. Iteration 1 RMS(Cart)= 0.15503442 RMS(Int)= 0.01773574 Iteration 2 RMS(Cart)= 0.02075820 RMS(Int)= 0.00235820 Iteration 3 RMS(Cart)= 0.00085496 RMS(Int)= 0.00221122 Iteration 4 RMS(Cart)= 0.00000654 RMS(Int)= 0.00221121 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00221121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62366 0.00497 0.00107 0.00409 0.00517 2.62882 R2 2.62141 0.00526 0.00123 0.00557 0.00681 2.62822 R3 2.05103 0.00014 0.00017 -0.00027 -0.00010 2.05093 R4 2.63200 -0.00051 0.00106 -0.00539 -0.00438 2.62762 R5 2.05276 -0.00000 0.00014 -0.00047 -0.00033 2.05243 R6 2.65418 0.00375 0.00085 0.00587 0.00666 2.66084 R7 2.05114 0.00032 0.00017 0.00013 0.00030 2.05144 R8 2.71501 -0.02730 0.00070 -0.04197 -0.04120 2.67381 R9 2.83836 -0.01782 0.00191 -0.04881 -0.04691 2.79145 R10 2.64594 0.00447 0.00103 0.00742 0.00847 2.65441 R11 2.79523 0.00170 0.00200 0.00529 0.00729 2.80252 R12 2.04809 -0.00343 0.00025 -0.00860 -0.00835 2.03974 R13 2.42488 -0.05141 0.00771 -0.14221 -0.13450 2.29038 R14 2.30153 0.01594 0.00139 0.01475 0.01613 2.31766 R15 2.53030 0.00432 -0.00109 0.00767 0.00658 2.53688 R16 2.05507 0.00036 0.00008 0.00041 0.00050 2.05557 R17 2.81983 -0.00456 0.00186 -0.01921 -0.01735 2.80249 R18 2.03993 0.00548 0.00019 0.00905 0.00924 2.04917 R19 2.30845 -0.00378 0.00192 -0.00739 -0.00547 2.30298 R20 2.07806 0.00487 -0.00038 0.01245 0.01207 2.09013 A1 2.08005 0.00015 0.00025 0.00100 0.00125 2.08129 A2 2.10839 0.00038 -0.00027 0.00222 0.00189 2.11028 A3 2.09455 -0.00053 0.00002 -0.00348 -0.00348 2.09106 A4 2.08813 -0.00231 0.00011 -0.00711 -0.00701 2.08113 A5 2.09934 0.00217 -0.00010 0.00820 0.00809 2.10743 A6 2.09564 0.00015 -0.00001 -0.00107 -0.00107 2.09457 A7 2.15316 -0.00371 -0.00077 -0.00004 -0.00096 2.15220 A8 2.07468 0.00199 0.00018 0.00137 0.00149 2.07617 A9 2.05481 0.00174 0.00061 -0.00194 -0.00132 2.05349 A10 2.02180 0.00711 0.00107 0.00687 0.00800 2.02981 A11 1.93062 0.02686 0.00159 0.04242 0.04376 1.97438 A12 2.33052 -0.03398 -0.00266 -0.04979 -0.05254 2.27799 A13 2.09676 0.00391 -0.00045 0.00331 0.00259 2.09935 A14 2.28973 -0.05223 -0.00166 -0.10931 -0.11108 2.17865 A15 1.89538 0.04829 0.00214 0.10346 0.10476 2.00014 A16 2.12457 -0.00504 -0.00017 -0.00573 -0.00590 2.11866 A17 2.08823 0.00273 -0.00012 0.00421 0.00394 2.09217 A18 2.06982 0.00232 0.00030 0.00092 0.00119 2.07101 A19 2.14295 -0.03589 0.00024 -0.07572 -0.08694 2.05602 A20 2.03387 0.01775 0.00069 0.05440 0.04363 2.07750 A21 2.08866 0.02165 -0.00053 0.06985 0.05781 2.14647 A22 2.24264 -0.00613 -0.00216 0.00769 0.00506 2.24770 A23 1.99849 0.00288 0.00155 -0.00957 -0.00849 1.98999 A24 2.03680 0.00342 0.00073 -0.00389 -0.00364 2.03315 A25 2.07806 0.00336 0.00022 0.00792 0.00807 2.08613 A26 2.14820 -0.00265 -0.00089 0.00087 -0.00009 2.14811 A27 2.05620 -0.00068 0.00068 -0.00963 -0.00902 2.04718 A28 2.13353 0.00768 -0.00083 0.03040 0.02957 2.16310 A29 2.05838 -0.00769 0.00078 -0.03442 -0.03364 2.02474 A30 2.09128 0.00001 0.00005 0.00402 0.00407 2.09535 D1 -0.02439 0.00086 0.00039 -0.00859 -0.00838 -0.03277 D2 3.12995 0.00008 0.00020 -0.00983 -0.00973 3.12022 D3 3.13900 0.00072 0.00003 0.00518 0.00553 -3.13866 D4 0.01015 -0.00006 -0.00017 0.00394 0.00419 0.01433 D5 0.00547 0.00038 -0.00009 0.00632 0.00679 0.01226 D6 -3.09966 -0.00018 -0.00069 0.02615 0.02660 -3.07306 D7 3.12545 0.00053 0.00027 -0.00726 -0.00691 3.11855 D8 0.02032 -0.00003 -0.00033 0.01257 0.01291 0.03322 D9 -0.00502 -0.00026 0.00010 -0.00918 -0.00911 -0.01412 D10 -3.11074 -0.00073 -0.00049 0.01161 0.01167 -3.09907 D11 3.12386 0.00054 0.00029 -0.00787 -0.00770 3.11616 D12 0.01814 0.00006 -0.00030 0.01292 0.01307 0.03121 D13 0.05023 -0.00083 -0.00083 0.02836 0.02791 0.07813 D14 -3.07120 0.00006 -0.00116 0.05043 0.05101 -3.02019 D15 -3.12685 -0.00036 -0.00025 0.00785 0.00744 -3.11942 D16 0.03490 0.00053 -0.00058 0.02993 0.03054 0.06544 D17 -0.06751 0.00166 0.00110 -0.03014 -0.02914 -0.09665 D18 3.01213 0.00289 0.00217 -0.08583 -0.08099 2.93114 D19 3.04805 0.00162 0.00156 -0.05699 -0.05545 2.99260 D20 -0.15550 0.00285 0.00263 -0.11268 -0.10731 -0.26281 D21 2.37929 0.00366 0.00403 -0.19345 -0.18953 2.18976 D22 -0.64741 0.00148 0.00209 -0.13026 -0.12836 -0.77577 D23 -0.73727 0.00387 0.00359 -0.16731 -0.16353 -0.90080 D24 2.51921 0.00168 0.00165 -0.10412 -0.10236 2.41685 D25 0.04224 -0.00165 -0.00070 0.01400 0.01291 0.05515 D26 -3.13544 -0.00109 -0.00010 -0.00556 -0.00661 3.14113 D27 -3.05018 0.00042 -0.00151 0.06461 0.06644 -2.98374 D28 0.05533 0.00098 -0.00091 0.04505 0.04692 0.10225 D29 -0.53290 0.01142 0.00304 0.03109 0.03361 -0.49929 D30 2.81072 -0.01135 -0.00024 -0.25179 -0.25167 2.55905 D31 2.55217 0.01176 0.00399 -0.02157 -0.01793 2.53424 D32 -0.38740 -0.01101 0.00071 -0.30445 -0.30321 -0.69061 D33 -3.09745 0.00075 -0.00083 0.04493 0.04414 -3.05331 D34 0.00209 0.00179 -0.00016 0.02068 0.02051 0.02260 D35 -0.07288 0.00292 0.00116 -0.01972 -0.01856 -0.09144 D36 3.02665 0.00397 0.00182 -0.04398 -0.04218 2.98447 D37 -0.02004 0.00066 0.00030 -0.00758 -0.00726 -0.02729 D38 3.12245 0.00061 0.00029 -0.00801 -0.00770 3.11475 D39 -3.12179 -0.00027 -0.00031 0.01517 0.01483 -3.10696 D40 0.02070 -0.00033 -0.00033 0.01474 0.01439 0.03509 Item Value Threshold Converged? Maximum Force 0.052226 0.000450 NO RMS Force 0.012525 0.000300 NO Maximum Displacement 0.759863 0.001800 NO RMS Displacement 0.164548 0.001200 NO Predicted change in Energy=-2.242343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066236 -0.125092 0.081144 2 6 0 0.220288 -0.055394 1.461944 3 6 0 1.498354 0.057203 1.997944 4 6 0 2.666376 0.089038 1.212239 5 6 0 2.478511 0.098112 -0.190123 6 6 0 1.190567 -0.040981 -0.733173 7 1 0 1.077362 -0.030009 -1.806549 8 7 0 3.540433 0.384047 -1.185082 9 8 0 4.449540 1.111449 -0.848335 10 8 0 3.509918 -0.188387 -2.269324 11 6 0 3.906251 0.048866 2.014192 12 6 0 4.939402 -0.803478 1.923071 13 6 0 6.040460 -0.725864 2.913510 14 8 0 6.090003 0.095091 3.812826 15 1 0 6.848685 -1.472300 2.799732 16 1 0 4.987622 -1.598490 1.187205 17 1 0 3.894518 0.706208 2.880784 18 1 0 1.616395 0.070989 3.076996 19 1 0 -0.642805 -0.098617 2.119835 20 1 0 -0.918831 -0.210598 -0.366320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391114 0.000000 3 C 2.399649 1.390477 0.000000 4 C 2.843581 2.463039 1.408056 0.000000 5 C 2.437719 2.802225 2.397919 1.414919 0.000000 6 C 1.390794 2.400040 2.750158 2.445310 1.404652 7 H 2.143549 3.379093 3.828708 3.413535 2.143004 8 N 3.732639 4.268867 3.795862 2.568687 1.483031 9 O 4.648259 4.958375 4.233466 2.910491 2.311936 10 O 4.169850 4.976115 4.724011 3.593022 2.338581 11 C 4.302632 3.728562 2.407966 1.477170 2.626760 12 C 5.253632 4.800240 3.547843 2.543327 3.366666 13 C 6.638869 6.035809 4.699169 3.865596 4.795723 14 O 7.089407 6.324780 4.937456 4.299338 5.391334 15 H 7.430162 6.908904 5.622125 4.738103 5.523029 16 H 5.254932 5.018377 3.946342 2.869941 3.327331 17 H 4.815058 4.011622 2.634809 2.161776 3.435888 18 H 3.378841 2.138570 1.085577 2.140118 3.379060 19 H 2.158634 1.086101 2.150279 3.436513 3.888087 20 H 1.085308 2.159683 3.391791 3.928783 3.415886 6 7 8 9 10 6 C 0.000000 7 H 1.079385 0.000000 8 N 2.430378 2.573788 0.000000 9 O 3.458650 3.686826 1.212018 0.000000 10 O 2.785835 2.481244 1.226455 2.142819 0.000000 11 C 3.864068 4.754671 3.237518 3.101339 4.308349 12 C 4.657337 5.424359 3.609424 3.404056 4.471905 13 C 6.106457 6.884441 4.927525 4.478641 5.792607 14 O 6.684990 7.531241 5.618086 5.044851 6.612847 15 H 6.822345 7.523709 5.501755 5.073465 6.204122 16 H 4.531149 5.168446 3.413584 3.431723 4.014921 17 H 4.574967 5.518105 4.093951 3.791912 5.241358 18 H 3.835525 4.914242 4.686709 4.951514 5.677662 19 H 3.391788 4.287210 5.353029 6.017164 6.043003 20 H 2.147769 2.468129 4.572637 5.549735 4.820346 11 12 13 14 15 11 C 0.000000 12 C 1.342458 0.000000 13 C 2.442096 1.483012 0.000000 14 O 2.829487 2.387987 1.218684 0.000000 15 H 3.404254 2.204818 1.106047 2.014615 0.000000 16 H 2.137067 1.084374 2.202288 3.313208 2.465709 17 H 1.087759 2.070785 2.580111 2.462178 3.671454 18 H 2.524576 3.624723 4.498229 4.533784 5.462187 19 H 4.552672 5.629971 6.759393 6.945102 7.646678 20 H 5.386610 6.317572 7.710676 8.165933 8.482340 16 17 18 19 20 16 H 0.000000 17 H 3.061817 0.000000 18 H 4.209946 2.373151 0.000000 19 H 5.900943 4.670555 2.459453 0.000000 20 H 6.263056 5.878142 4.285217 2.503936 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 2.879682 -1.353900 0.179532 2 6 0 1.925639 -2.344189 -0.031009 3 6 0 0.593530 -1.980326 -0.193846 4 6 0 0.144098 -0.646967 -0.141058 5 6 0 1.142746 0.346341 -0.006771 6 6 0 2.485377 -0.020176 0.183114 7 1 0 3.225713 0.759052 0.281994 8 7 0 0.919416 1.801512 -0.185610 9 8 0 0.037565 2.149475 -0.940758 10 8 0 1.565781 2.590946 0.494976 11 6 0 -1.327856 -0.528993 -0.179354 12 6 0 -2.143680 0.100334 0.681211 13 6 0 -3.612522 -0.005081 0.505954 14 8 0 -4.147156 -0.616249 -0.402798 15 1 0 -4.229775 0.514130 1.262762 16 1 0 -1.784038 0.644134 1.547702 17 1 0 -1.803841 -1.165261 -0.922201 18 1 0 -0.152599 -2.759028 -0.317920 19 1 0 2.209760 -3.392113 -0.058355 20 1 0 3.927271 -1.607134 0.307293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526968 0.5678847 0.4027347 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 722.6043193113 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999046 0.005028 -0.000338 -0.043381 Ang= 5.01 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) = -627.453194033 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0091 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 0.000307908 0.000207515 -0.001712573 2 6 0.000848128 -0.000437170 0.000613030 3 6 -0.001794995 -0.002740560 0.001749309 4 6 0.000124145 0.001210444 -0.000188404 5 6 -0.015256769 0.000704063 -0.003255199 6 6 0.005118569 0.002908862 0.000496379 7 1 0.001667299 -0.000649704 -0.003689722 8 7 0.007206699 -0.023282612 0.008214679 9 8 0.013056041 0.020504757 0.014168297 10 8 -0.014756192 -0.004144408 -0.007765134 11 6 -0.001712162 0.001403858 -0.005193332 12 6 0.001170121 -0.000333111 0.000842087 13 6 -0.002015879 0.003008136 0.002020541 14 8 0.000281460 -0.000909546 -0.000212612 15 1 0.000814458 -0.001990940 -0.001479767 16 1 0.000882217 0.001228537 -0.004722595 17 1 0.003474796 0.002852586 -0.000311581 18 1 0.000366756 0.000332121 0.000681060 19 1 0.000229232 0.000470258 0.000070732 20 1 -0.000011834 -0.000343088 -0.000325196 ------------------------------------------------------------------- Cartesian Forces: Max 0.023282612 RMS 0.006012139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026035962 RMS 0.005991159 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 3 4 DE= -1.42D-02 DEPred=-2.24D-02 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 8.4853D-01 1.7817D+00 Trust test= 6.35D-01 RLast= 5.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00250 0.00521 Eigenvalues --- 0.01275 0.01377 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01769 0.01771 0.01825 0.01861 Eigenvalues --- 0.02298 0.03317 0.15765 0.15933 0.15978 Eigenvalues --- 0.15989 0.15998 0.16001 0.16019 0.20643 Eigenvalues --- 0.21852 0.22004 0.22011 0.22238 0.22700 Eigenvalues --- 0.24376 0.24511 0.25007 0.27207 0.28523 Eigenvalues --- 0.28656 0.32968 0.34685 0.34795 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34884 0.38007 Eigenvalues --- 0.38531 0.40948 0.41641 0.41786 0.43826 Eigenvalues --- 0.49623 0.65063 0.75558 0.89090 RFO step: Lambda=-2.41996623D-02 EMin= 2.32074716D-03 Quartic linear search produced a step of -0.11830. Iteration 1 RMS(Cart)= 0.22796611 RMS(Int)= 0.03243572 Iteration 2 RMS(Cart)= 0.04586401 RMS(Int)= 0.01178215 Iteration 3 RMS(Cart)= 0.00386373 RMS(Int)= 0.01113400 Iteration 4 RMS(Cart)= 0.00021617 RMS(Int)= 0.01113319 Iteration 5 RMS(Cart)= 0.00001781 RMS(Int)= 0.01113318 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.01113318 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.01113318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 0.00565 -0.00061 0.03326 0.03264 2.66147 R2 2.62822 0.00055 -0.00081 0.02539 0.02457 2.65278 R3 2.05093 0.00017 0.00001 0.00252 0.00253 2.05346 R4 2.62762 0.00233 0.00052 0.01512 0.01565 2.64328 R5 2.05243 -0.00016 0.00004 0.00101 0.00105 2.05349 R6 2.66084 0.00033 -0.00079 0.01953 0.01876 2.67960 R7 2.05144 0.00072 -0.00004 0.00431 0.00427 2.05571 R8 2.67381 -0.01148 0.00487 -0.06286 -0.05798 2.61582 R9 2.79145 -0.00263 0.00555 -0.03711 -0.03156 2.75988 R10 2.65441 -0.00825 -0.00100 0.00470 0.00368 2.65809 R11 2.80252 -0.00720 -0.00086 0.01124 0.01037 2.81290 R12 2.03974 0.00349 0.00099 0.00272 0.00371 2.04345 R13 2.29038 0.02604 0.01591 0.01447 0.03038 2.32077 R14 2.31766 0.00917 -0.00191 0.04994 0.04803 2.36570 R15 2.53688 0.00048 -0.00078 -0.00758 -0.00836 2.52852 R16 2.05557 0.00144 -0.00006 0.00527 0.00521 2.06078 R17 2.80249 -0.00046 0.00205 0.00163 0.00368 2.80617 R18 2.04917 0.00234 -0.00109 0.01874 0.01764 2.06682 R19 2.30298 -0.00076 0.00065 0.02113 0.02177 2.32475 R20 2.09013 0.00209 -0.00143 0.01393 0.01250 2.10262 A1 2.08129 -0.00032 -0.00015 0.00550 0.00530 2.08659 A2 2.11028 0.00047 -0.00022 0.00039 0.00020 2.11048 A3 2.09106 -0.00013 0.00041 -0.00572 -0.00529 2.08577 A4 2.08113 0.00125 0.00083 0.00290 0.00369 2.08482 A5 2.10743 -0.00039 -0.00096 0.00405 0.00310 2.11054 A6 2.09457 -0.00086 0.00013 -0.00688 -0.00675 2.08782 A7 2.15220 -0.00579 0.00011 -0.02955 -0.02945 2.12275 A8 2.07617 0.00326 -0.00018 0.01631 0.01612 2.09229 A9 2.05349 0.00257 0.00016 0.01349 0.01367 2.06716 A10 2.02981 0.00112 -0.00095 0.02373 0.02271 2.05252 A11 1.97438 0.01831 -0.00518 0.13041 0.12514 2.09951 A12 2.27799 -0.01944 0.00621 -0.15509 -0.14881 2.12917 A13 2.09935 0.00956 -0.00031 0.02986 0.02970 2.12905 A14 2.17865 -0.01801 0.01314 -0.20062 -0.18751 1.99114 A15 2.00014 0.00857 -0.01239 0.17057 0.15827 2.15840 A16 2.11866 -0.00563 0.00070 -0.03124 -0.03062 2.08804 A17 2.09217 0.00489 -0.00047 0.02609 0.02565 2.11783 A18 2.07101 0.00080 -0.00014 0.00568 0.00553 2.07655 A19 2.05602 -0.00478 0.01028 -0.10167 -0.14640 1.90962 A20 2.07750 -0.01127 -0.00516 0.02365 -0.03523 2.04227 A21 2.14647 0.01690 -0.00684 0.12237 0.05077 2.19724 A22 2.24770 -0.00774 -0.00060 -0.04682 -0.04739 2.20031 A23 1.98999 0.00570 0.00100 0.03328 0.03433 2.02432 A24 2.03315 0.00241 0.00043 0.01510 0.01556 2.04871 A25 2.08613 0.00265 -0.00096 0.02161 0.02062 2.10675 A26 2.14811 -0.00262 0.00001 -0.01955 -0.01958 2.12853 A27 2.04718 0.00005 0.00107 -0.00127 -0.00024 2.04694 A28 2.16310 0.00191 -0.00350 0.03016 0.02665 2.18975 A29 2.02474 -0.00259 0.00398 -0.03957 -0.03560 1.98914 A30 2.09535 0.00068 -0.00048 0.00941 0.00892 2.10427 D1 -0.03277 0.00077 0.00099 0.00473 0.00545 -0.02732 D2 3.12022 0.00019 0.00115 -0.00260 -0.00134 3.11889 D3 -3.13866 0.00013 -0.00065 -0.00065 -0.00178 -3.14044 D4 0.01433 -0.00044 -0.00050 -0.00798 -0.00856 0.00577 D5 0.01226 0.00012 -0.00080 0.00104 -0.00030 0.01196 D6 -3.07306 -0.00113 -0.00315 -0.01039 -0.01392 -3.08698 D7 3.11855 0.00076 0.00082 0.00648 0.00694 3.12548 D8 0.03322 -0.00049 -0.00153 -0.00495 -0.00669 0.02654 D9 -0.01412 0.00023 0.00108 0.00171 0.00313 -0.01100 D10 -3.09907 -0.00083 -0.00138 -0.00414 -0.00499 -3.10406 D11 3.11616 0.00080 0.00091 0.00906 0.00989 3.12604 D12 0.03121 -0.00025 -0.00155 0.00320 0.00177 0.03298 D13 0.07813 -0.00188 -0.00330 -0.01102 -0.01444 0.06370 D14 -3.02019 -0.00093 -0.00603 0.01342 0.00857 -3.01163 D15 -3.11942 -0.00082 -0.00088 -0.00513 -0.00633 -3.12575 D16 0.06544 0.00014 -0.00361 0.01931 0.01668 0.08211 D17 -0.09665 0.00189 0.00345 0.01327 0.01667 -0.07997 D18 2.93114 0.00383 0.00958 0.02261 0.03123 2.96236 D19 2.99260 0.00201 0.00656 -0.00645 0.00155 2.99415 D20 -0.26281 0.00396 0.01269 0.00290 0.01611 -0.24670 D21 2.18976 0.00375 0.02242 -0.00622 0.01630 2.20606 D22 -0.77577 0.00070 0.01519 -0.01998 -0.00473 -0.78050 D23 -0.90080 0.00400 0.01935 0.01524 0.03452 -0.86628 D24 2.41685 0.00095 0.01211 0.00148 0.01349 2.43034 D25 0.05515 -0.00145 -0.00153 -0.01067 -0.01147 0.04368 D26 3.14113 -0.00008 0.00078 0.00128 0.00250 -3.13955 D27 -2.98374 -0.00151 -0.00786 0.00334 -0.00526 -2.98900 D28 0.10225 -0.00014 -0.00555 0.01529 0.00871 0.11096 D29 -0.49929 -0.00541 -0.00398 -0.28890 -0.27602 -0.77531 D30 2.55905 0.00645 0.02977 0.29321 0.30761 2.86666 D31 2.53424 -0.00338 0.00212 -0.28661 -0.26912 2.26512 D32 -0.69061 0.00848 0.03587 0.29550 0.31452 -0.37609 D33 -3.05331 -0.00014 -0.00522 0.02109 0.01594 -3.03737 D34 0.02260 0.00142 -0.00243 0.03558 0.03312 0.05572 D35 -0.09144 0.00323 0.00220 0.03648 0.03870 -0.05274 D36 2.98447 0.00479 0.00499 0.05096 0.05588 3.04036 D37 -0.02729 0.00097 0.00086 0.01661 0.01752 -0.00977 D38 3.11475 0.00072 0.00091 0.00845 0.00942 3.12417 D39 -3.10696 -0.00039 -0.00175 0.00370 0.00189 -3.10506 D40 0.03509 -0.00064 -0.00170 -0.00445 -0.00621 0.02888 Item Value Threshold Converged? Maximum Force 0.026036 0.000450 NO RMS Force 0.005991 0.000300 NO Maximum Displacement 0.995342 0.001800 NO RMS Displacement 0.235737 0.001200 NO Predicted change in Energy=-1.690976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060867 -0.179919 0.037925 2 6 0 0.129655 -0.011707 1.434539 3 6 0 1.377355 0.139921 2.048367 4 6 0 2.581799 0.115659 1.300435 5 6 0 2.479876 0.013264 -0.076240 6 6 0 1.241741 -0.159911 -0.720872 7 1 0 1.218719 -0.236093 -1.799287 8 7 0 3.762268 0.235774 -0.798496 9 8 0 4.335320 1.211696 -0.321622 10 8 0 3.813408 -0.133939 -1.993436 11 6 0 3.872938 0.113563 1.983020 12 6 0 4.860433 -0.770144 1.797950 13 6 0 6.075540 -0.739144 2.650981 14 8 0 6.290777 0.063946 3.557694 15 1 0 6.816190 -1.534257 2.411719 16 1 0 4.792098 -1.566651 1.051551 17 1 0 3.976856 0.815731 2.810901 18 1 0 1.441128 0.235177 3.130148 19 1 0 -0.771988 -0.002449 2.040991 20 1 0 -0.895695 -0.298724 -0.463749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408389 0.000000 3 C 2.424318 1.398761 0.000000 4 C 2.834854 2.459109 1.417983 0.000000 5 C 2.429395 2.794032 2.396987 1.384235 0.000000 6 C 1.403793 2.429917 2.788723 2.440774 1.406599 7 H 2.172354 3.419655 3.869237 3.404408 2.149788 8 N 3.817430 4.271250 3.715054 2.411109 1.488521 9 O 4.509636 4.718945 3.938922 2.628156 2.222414 10 O 4.267330 5.033487 4.727105 3.525443 2.340004 11 C 4.289687 3.785326 2.496577 1.460468 2.488219 12 C 5.146055 4.804951 3.608705 2.494862 3.129435 13 C 6.581572 6.112483 4.817555 3.841990 4.575221 14 O 7.159611 6.517127 5.140579 4.342167 5.266024 15 H 7.287216 6.926962 5.702265 4.678380 5.233391 16 H 5.033389 4.929798 3.945440 2.788822 3.019008 17 H 4.900580 4.168931 2.792056 2.172048 3.349699 18 H 3.411638 2.157778 1.087838 2.159459 3.377746 19 H 2.176560 1.086659 2.154066 3.436605 3.880403 20 H 1.086647 2.176515 3.416123 3.921354 3.412034 6 7 8 9 10 6 C 0.000000 7 H 1.081348 0.000000 8 N 2.552577 2.773785 0.000000 9 O 3.407483 3.740694 1.228097 0.000000 10 O 2.869419 2.603947 1.251872 2.208639 0.000000 11 C 3.782727 4.633896 2.786399 2.594430 3.984596 12 C 4.451043 5.146592 2.993221 2.948901 3.984423 13 C 5.922037 6.606562 4.266215 3.958600 5.201358 14 O 6.621859 7.383295 5.039770 4.493355 6.082069 15 H 6.540370 7.123868 4.771261 4.600666 5.512076 16 H 4.210159 4.760956 2.780640 3.132645 3.504632 17 H 4.572325 5.474257 3.661987 3.177733 4.900025 18 H 3.876365 4.956904 4.563106 4.609193 5.658186 19 H 3.421664 4.331886 5.355269 5.756794 6.108988 20 H 2.157316 2.501665 4.700464 5.446566 4.954063 11 12 13 14 15 11 C 0.000000 12 C 1.338034 0.000000 13 C 2.454534 1.484961 0.000000 14 O 2.885829 2.416255 1.230206 0.000000 15 H 3.400269 2.187594 1.112661 2.035576 0.000000 16 H 2.129697 1.093712 2.211373 3.344494 2.438864 17 H 1.090516 2.078889 2.616809 2.545018 3.707238 18 H 2.691541 3.804874 4.759903 4.871469 5.704238 19 H 4.646736 5.689691 6.914003 7.224088 7.750117 20 H 5.375548 6.202461 7.648113 8.243113 8.322742 16 17 18 19 20 16 H 0.000000 17 H 3.071755 0.000000 18 H 4.335452 2.620854 0.000000 19 H 5.863852 4.879928 2.478026 0.000000 20 H 6.021192 5.975541 4.319941 2.525233 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 3.131792 -0.804386 0.249343 2 6 0 2.418666 -1.987589 -0.024592 3 6 0 1.036329 -1.925717 -0.229167 4 6 0 0.327868 -0.699647 -0.154935 5 6 0 1.063440 0.454563 0.052043 6 6 0 2.451020 0.422896 0.280385 7 1 0 2.977359 1.354227 0.438190 8 7 0 0.284272 1.710846 -0.122160 9 8 0 -0.405735 1.626161 -1.134553 10 8 0 0.788362 2.760836 0.336749 11 6 0 -1.131446 -0.687434 -0.211681 12 6 0 -1.949638 -0.113619 0.678055 13 6 0 -3.421128 -0.285009 0.575813 14 8 0 -4.006040 -0.927843 -0.294847 15 1 0 -3.992758 0.225111 1.382678 16 1 0 -1.569508 0.458454 1.529195 17 1 0 -1.585225 -1.320257 -0.975125 18 1 0 0.473294 -2.839471 -0.406471 19 1 0 2.926674 -2.946877 -0.074809 20 1 0 4.206142 -0.824691 0.411087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652791 0.5885020 0.4306807 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 734.3937043394 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= 4.05D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996404 0.024908 -0.004696 -0.080852 Ang= 9.72 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) = -627.434998075 A.U. after 17 cycles NFock= 17 Conv=0.72D-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 0.009590452 0.002672621 0.004511698 2 6 0.007526000 -0.000288984 -0.007520525 3 6 0.004577686 -0.001503851 -0.002777989 4 6 -0.017946585 -0.003793023 0.014539056 5 6 -0.007282721 -0.021786966 0.002883524 6 6 0.008899971 0.001038534 0.001595706 7 1 -0.000044944 -0.000882399 -0.002194289 8 7 -0.061950935 0.041658249 -0.047924459 9 8 0.035064243 -0.004566560 -0.007883121 10 8 0.016845760 -0.009685447 0.027470053 11 6 -0.004664312 0.002357572 0.017954338 12 6 0.007158965 -0.006508891 0.005580614 13 6 0.002622792 0.007952646 0.008507670 14 8 -0.005490511 -0.012438141 -0.015321310 15 1 -0.000084706 0.001824399 0.001578563 16 1 0.001516185 0.003250664 0.001620282 17 1 0.002653692 0.000504887 -0.000991305 18 1 -0.000112428 0.000133630 -0.000893153 19 1 0.000189968 -0.000170337 -0.001181245 20 1 0.000931427 0.000231397 0.000445891 ------------------------------------------------------------------- Cartesian Forces: Max 0.061950935 RMS 0.014617516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053117775 RMS 0.012386420 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 5 4 DE= 1.82D-02 DEPred=-1.69D-02 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.06D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00326 0.01293 Eigenvalues --- 0.01360 0.01763 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01769 0.01806 0.01837 0.01932 Eigenvalues --- 0.03250 0.07825 0.15759 0.15950 0.15976 Eigenvalues --- 0.15985 0.15995 0.16000 0.16032 0.18815 Eigenvalues --- 0.21632 0.22006 0.22012 0.22246 0.23409 Eigenvalues --- 0.24491 0.24911 0.26108 0.28279 0.28617 Eigenvalues --- 0.30869 0.32770 0.34682 0.34779 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34880 0.37390 Eigenvalues --- 0.38420 0.40498 0.41698 0.41787 0.44711 Eigenvalues --- 0.51245 0.65024 0.75351 0.89450 RFO step: Lambda=-8.34726860D-03 EMin= 2.35365388D-03 Quartic linear search produced a step of -0.69783. Iteration 1 RMS(Cart)= 0.12665872 RMS(Int)= 0.02513941 Iteration 2 RMS(Cart)= 0.03344826 RMS(Int)= 0.00263385 Iteration 3 RMS(Cart)= 0.00220615 RMS(Int)= 0.00170470 Iteration 4 RMS(Cart)= 0.00000501 RMS(Int)= 0.00170470 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66147 -0.01016 -0.02278 0.00963 -0.01314 2.64832 R2 2.65278 -0.01187 -0.01714 -0.00422 -0.02135 2.63143 R3 2.05346 -0.00105 -0.00177 0.00013 -0.00164 2.05183 R4 2.64328 -0.00734 -0.01092 0.00367 -0.00728 2.63600 R5 2.05349 -0.00082 -0.00074 -0.00082 -0.00155 2.05194 R6 2.67960 -0.01132 -0.01309 -0.00230 -0.01541 2.66419 R7 2.05571 -0.00088 -0.00298 0.00204 -0.00094 2.05477 R8 2.61582 0.03028 0.04046 0.00183 0.04232 2.65815 R9 2.75988 0.01213 0.02203 0.00764 0.02967 2.78955 R10 2.65809 -0.01488 -0.00257 -0.02818 -0.03074 2.62735 R11 2.81290 0.00920 -0.00724 -0.00537 -0.01260 2.80029 R12 2.04345 0.00225 -0.00259 0.01313 0.01055 2.05400 R13 2.32077 0.00967 -0.02120 0.10496 0.08376 2.40453 R14 2.36570 -0.02267 -0.03352 0.01150 -0.02202 2.34367 R15 2.52852 0.00786 0.00583 0.00093 0.00677 2.53529 R16 2.06078 -0.00017 -0.00364 0.00464 0.00100 2.06178 R17 2.80617 -0.00548 -0.00257 -0.00413 -0.00670 2.79947 R18 2.06682 -0.00357 -0.01231 0.00391 -0.00840 2.05841 R19 2.32475 -0.02037 -0.01519 -0.00240 -0.01759 2.30716 R20 2.10262 -0.00170 -0.00872 0.00505 -0.00367 2.09896 A1 2.08659 0.00351 -0.00370 0.00524 0.00150 2.08809 A2 2.11048 -0.00170 -0.00014 -0.00005 -0.00028 2.11020 A3 2.08577 -0.00180 0.00369 -0.00449 -0.00088 2.08489 A4 2.08482 0.00418 -0.00258 0.01540 0.01284 2.09766 A5 2.11054 -0.00300 -0.00217 -0.00764 -0.00980 2.10073 A6 2.08782 -0.00118 0.00471 -0.00775 -0.00304 2.08478 A7 2.12275 -0.00003 0.02055 -0.02354 -0.00308 2.11966 A8 2.09229 -0.00004 -0.01125 0.01447 0.00313 2.09542 A9 2.06716 0.00007 -0.00954 0.01033 0.00071 2.06787 A10 2.05252 -0.00621 -0.01585 -0.00298 -0.01874 2.03378 A11 2.09951 -0.01794 -0.08732 0.05126 -0.03612 2.06340 A12 2.12917 0.02409 0.10385 -0.05008 0.05367 2.18284 A13 2.12905 -0.00204 -0.02073 0.03514 0.01401 2.14306 A14 1.99114 0.04350 0.13085 -0.01865 0.11191 2.10305 A15 2.15840 -0.04139 -0.11044 -0.01128 -0.12234 2.03606 A16 2.08804 0.00048 0.02137 -0.02645 -0.00511 2.08293 A17 2.11783 -0.00030 -0.01790 0.02710 0.00911 2.12694 A18 2.07655 -0.00021 -0.00386 0.00049 -0.00342 2.07313 A19 1.90962 0.05312 0.10216 0.05315 0.14703 2.05665 A20 2.04227 0.00610 0.02459 -0.03334 -0.01704 2.02523 A21 2.19724 -0.02477 -0.03543 0.04714 0.00342 2.20066 A22 2.20031 0.00147 0.03307 -0.03122 0.00102 2.20133 A23 2.02432 0.00145 -0.02395 0.03597 0.01120 2.03552 A24 2.04871 -0.00290 -0.01086 0.00693 -0.00477 2.04394 A25 2.10675 0.00054 -0.01439 0.01467 -0.00003 2.10672 A26 2.12853 0.00050 0.01366 -0.01254 0.00082 2.12934 A27 2.04694 -0.00100 0.00016 0.00033 0.00018 2.04712 A28 2.18975 -0.00450 -0.01860 0.00389 -0.01473 2.17502 A29 1.98914 0.00405 0.02484 -0.01042 0.01440 2.00354 A30 2.10427 0.00045 -0.00623 0.00639 0.00014 2.10441 D1 -0.02732 -0.00042 -0.00380 0.01421 0.01041 -0.01691 D2 3.11889 0.00010 0.00093 0.00907 0.00978 3.12866 D3 -3.14044 -0.00082 0.00124 -0.01404 -0.01222 3.13053 D4 0.00577 -0.00030 0.00598 -0.01919 -0.01285 -0.00708 D5 0.01196 -0.00132 0.00021 -0.02062 -0.01951 -0.00755 D6 -3.08698 -0.00078 0.00971 -0.05207 -0.04118 -3.12816 D7 3.12548 -0.00092 -0.00484 0.00730 0.00280 3.12829 D8 0.02654 -0.00038 0.00467 -0.02415 -0.01887 0.00767 D9 -0.01100 0.00042 -0.00218 0.01913 0.01661 0.00561 D10 -3.10406 0.00033 0.00348 -0.01195 -0.00849 -3.11255 D11 3.12604 -0.00009 -0.00690 0.02421 0.01722 -3.13992 D12 0.03298 -0.00019 -0.00123 -0.00688 -0.00788 0.02510 D13 0.06370 0.00022 0.01007 -0.04600 -0.03484 0.02886 D14 -3.01163 0.00012 -0.00598 -0.01384 -0.02001 -3.03163 D15 -3.12575 0.00031 0.00442 -0.01522 -0.01006 -3.13581 D16 0.08211 0.00022 -0.01164 0.01694 0.00478 0.08689 D17 -0.07997 -0.00177 -0.01164 0.03731 0.02527 -0.05470 D18 2.96236 -0.00331 -0.02179 0.09256 0.07473 3.03709 D19 2.99415 -0.00340 -0.00108 0.00871 0.00541 2.99956 D20 -0.24670 -0.00494 -0.01124 0.06395 0.05487 -0.19182 D21 2.20606 -0.00211 -0.01138 0.11435 0.10283 2.30889 D22 -0.78050 -0.00197 0.00330 0.02169 0.02454 -0.75596 D23 -0.86628 -0.00093 -0.02409 0.14589 0.12226 -0.74402 D24 2.43034 -0.00079 -0.00941 0.05324 0.04397 2.47431 D25 0.04368 0.00231 0.00800 -0.00598 0.00128 0.04495 D26 -3.13955 0.00178 -0.00175 0.02540 0.02258 -3.11697 D27 -2.98900 -0.00114 0.00367 -0.06656 -0.05963 -3.04863 D28 0.11096 -0.00167 -0.00608 -0.03518 -0.03833 0.07263 D29 -0.77531 0.02101 0.19262 -0.00241 0.19014 -0.58518 D30 2.86666 -0.03007 -0.21466 -0.13230 -0.34674 2.51992 D31 2.26512 0.02211 0.18780 0.05689 0.24446 2.50958 D32 -0.37609 -0.02897 -0.21948 -0.07300 -0.29242 -0.66851 D33 -3.03737 -0.00016 -0.01112 -0.02120 -0.03223 -3.06961 D34 0.05572 0.00082 -0.02311 0.04043 0.01749 0.07321 D35 -0.05274 0.00004 -0.02701 0.07483 0.04765 -0.00508 D36 3.04036 0.00103 -0.03900 0.13646 0.09738 3.13773 D37 -0.00977 0.00060 -0.01223 0.05531 0.04304 0.03326 D38 3.12417 0.00053 -0.00657 0.03493 0.02832 -3.13070 D39 -3.10506 -0.00038 -0.00132 -0.00315 -0.00443 -3.10950 D40 0.02888 -0.00045 0.00433 -0.02353 -0.01915 0.00973 Item Value Threshold Converged? Maximum Force 0.053118 0.000450 NO RMS Force 0.012386 0.000300 NO Maximum Displacement 0.576305 0.001800 NO RMS Displacement 0.147179 0.001200 NO Predicted change in Energy=-1.077000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060958 -0.108888 0.033779 2 6 0 0.132952 -0.023577 1.430759 3 6 0 1.371147 0.084512 2.063979 4 6 0 2.573216 0.117748 1.328087 5 6 0 2.453706 0.072625 -0.072731 6 6 0 1.230944 -0.064782 -0.720031 7 1 0 1.216321 -0.115545 -1.805675 8 7 0 3.647838 0.235294 -0.934977 9 8 0 4.571976 1.010553 -0.530013 10 8 0 3.663684 -0.438906 -1.975816 11 6 0 3.848040 0.090715 2.071838 12 6 0 4.900866 -0.698047 1.808503 13 6 0 6.091102 -0.690464 2.690470 14 8 0 6.197469 -0.021508 3.706233 15 1 0 6.908945 -1.372605 2.375013 16 1 0 4.921655 -1.364639 0.947270 17 1 0 3.910774 0.724308 2.957844 18 1 0 1.426332 0.123323 3.149223 19 1 0 -0.772749 -0.044692 2.029344 20 1 0 -0.895892 -0.203630 -0.470582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401433 0.000000 3 C 2.423986 1.394911 0.000000 4 C 2.835143 2.446508 1.409827 0.000000 5 C 2.401985 2.766882 2.395330 1.406631 0.000000 6 C 1.392495 2.415199 2.791533 2.455565 1.390333 7 H 2.172211 3.414184 3.877914 3.422873 2.137669 8 N 3.731308 4.244779 3.768262 2.508006 1.481851 9 O 4.681911 4.961752 4.222755 2.871355 2.361331 10 O 4.138480 4.923750 4.674359 3.523459 2.312454 11 C 4.305289 3.771727 2.476914 1.476168 2.558060 12 C 5.188589 4.830176 3.624443 2.512822 3.181441 13 C 6.615049 6.126268 4.824008 3.858084 4.631224 14 O 7.152015 6.477357 5.099179 4.337070 5.320262 15 H 7.346651 6.973204 5.734732 4.702739 5.284818 16 H 5.102720 4.996387 3.994144 2.803151 3.032639 17 H 4.905655 4.142856 2.767316 2.193874 3.425218 18 H 3.409422 2.155813 1.087340 2.152188 3.382167 19 H 2.163670 1.085838 2.148065 3.422518 3.852596 20 H 1.085781 2.169341 3.412695 3.920868 3.384436 6 7 8 9 10 6 C 0.000000 7 H 1.086928 0.000000 8 N 2.444918 2.606431 0.000000 9 O 3.514960 3.762423 1.272420 0.000000 10 O 2.763184 2.474489 1.240218 2.239704 0.000000 11 C 3.829870 4.690800 3.016940 2.853037 4.086318 12 C 4.501426 5.193984 3.157196 2.914815 3.989843 13 C 5.970271 6.656527 4.468829 3.946228 5.265916 14 O 6.652823 7.429792 5.301641 4.653296 6.235381 15 H 6.597681 7.173865 4.916930 4.424935 5.507561 16 H 4.253336 4.782096 2.779433 2.818897 3.314198 17 H 4.618540 5.536835 3.932217 3.561499 5.074950 18 H 3.878749 4.965096 4.650626 4.921284 5.620309 19 H 3.402096 4.320739 5.329839 6.019131 5.989879 20 H 2.145911 2.500335 4.588442 5.601370 4.807370 11 12 13 14 15 11 C 0.000000 12 C 1.341616 0.000000 13 C 2.454439 1.481413 0.000000 14 O 2.864203 2.395885 1.220897 0.000000 15 H 3.406224 2.192794 1.110719 2.025785 0.000000 16 H 2.129638 1.089265 2.204737 3.323188 2.447006 17 H 1.091046 2.079510 2.612834 2.518989 3.704831 18 H 2.650753 3.813734 4.757393 4.805725 5.735526 19 H 4.622968 5.715378 6.925790 7.169131 7.803286 20 H 5.390309 6.248286 7.684227 8.233756 8.389243 16 17 18 19 20 16 H 0.000000 17 H 3.070503 0.000000 18 H 4.390890 2.563252 0.000000 19 H 5.944694 4.836203 2.473523 0.000000 20 H 6.099352 5.976555 4.313075 2.507998 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 3.101674 -0.886483 0.180888 2 6 0 2.344736 -2.055819 0.026900 3 6 0 0.961967 -1.979345 -0.140065 4 6 0 0.291640 -0.739337 -0.165654 5 6 0 1.093367 0.410701 -0.050516 6 6 0 2.468536 0.353260 0.146047 7 1 0 3.021721 1.283179 0.249248 8 7 0 0.498781 1.759876 -0.199098 9 8 0 -0.468832 1.896297 -1.014061 10 8 0 0.975740 2.647612 0.523797 11 6 0 -1.184026 -0.744133 -0.203848 12 6 0 -1.997748 -0.012252 0.572129 13 6 0 -3.467828 -0.177936 0.494680 14 8 0 -4.038186 -0.982873 -0.224596 15 1 0 -4.047550 0.484404 1.172119 16 1 0 -1.614525 0.722883 1.278681 17 1 0 -1.653329 -1.459805 -0.880568 18 1 0 0.373371 -2.888941 -0.232250 19 1 0 2.827906 -3.028143 0.040139 20 1 0 4.177266 -0.932926 0.321835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319633 0.5842826 0.4191901 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 729.1365930022 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= 3.97D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997610 0.018444 -0.005581 -0.066355 Ang= 7.92 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999877 -0.005445 -0.001772 0.014587 Ang= -1.80 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) = -627.456299187 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0095 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 0.000051806 -0.000627276 0.003074680 2 6 0.001193002 0.000292199 -0.003108449 3 6 0.002102773 0.000813732 -0.002781331 4 6 -0.000237899 -0.000866116 0.002850103 5 6 0.007966473 0.004591063 -0.000897955 6 6 -0.000901520 0.000573831 -0.002440964 7 1 -0.000550880 0.000419457 0.002191611 8 7 0.027732408 0.010920295 0.010598360 9 8 -0.038505084 -0.028987653 -0.023294867 10 8 0.004353496 0.014230816 0.011181334 11 6 -0.003353582 0.002615311 0.001219101 12 6 0.002524203 -0.001317698 0.001102489 13 6 -0.000761386 0.000332512 0.003304320 14 8 -0.000542650 -0.002029627 -0.004536030 15 1 0.000235297 0.000957714 0.000105884 16 1 0.000320786 0.000177921 0.001603684 17 1 -0.000896146 -0.001843314 0.000117697 18 1 -0.000106367 -0.000311931 -0.000779403 19 1 -0.000367067 -0.000193252 -0.000413276 20 1 -0.000257662 0.000252017 0.000903014 ------------------------------------------------------------------- Cartesian Forces: Max 0.038505084 RMS 0.008591311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053040978 RMS 0.006502362 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 4 6 DE= -3.11D-03 DEPred=-1.08D-02 R= 2.88D-01 Trust test= 2.88D-01 RLast= 4.28D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00240 0.00307 0.01277 Eigenvalues --- 0.01358 0.01752 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01825 0.02028 Eigenvalues --- 0.03230 0.04265 0.15725 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16011 0.16048 0.21206 Eigenvalues --- 0.21553 0.22007 0.22021 0.22347 0.24008 Eigenvalues --- 0.24498 0.24869 0.25426 0.28418 0.28715 Eigenvalues --- 0.32423 0.33490 0.34697 0.34794 0.34813 Eigenvalues --- 0.34813 0.34813 0.34829 0.34997 0.38341 Eigenvalues --- 0.39435 0.41626 0.41772 0.44429 0.46043 Eigenvalues --- 0.56753 0.65026 0.75407 0.94100 RFO step: Lambda=-5.56965711D-03 EMin= 2.24252828D-03 Quartic linear search produced a step of -0.38050. Iteration 1 RMS(Cart)= 0.04948626 RMS(Int)= 0.01383522 Iteration 2 RMS(Cart)= 0.01866039 RMS(Int)= 0.00240500 Iteration 3 RMS(Cart)= 0.00078469 RMS(Int)= 0.00227025 Iteration 4 RMS(Cart)= 0.00000491 RMS(Int)= 0.00227025 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00227025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64832 -0.00569 -0.00742 0.00025 -0.00714 2.64118 R2 2.63143 -0.00078 -0.00122 0.00117 -0.00006 2.63138 R3 2.05183 -0.00021 -0.00034 0.00004 -0.00030 2.05153 R4 2.63600 -0.00171 -0.00319 -0.00009 -0.00324 2.63276 R5 2.05194 0.00008 0.00019 -0.00006 0.00013 2.05207 R6 2.66419 -0.00311 -0.00127 -0.00323 -0.00449 2.65969 R7 2.05477 -0.00079 -0.00127 0.00015 -0.00112 2.05365 R8 2.65815 0.00435 0.00596 -0.00360 0.00232 2.66047 R9 2.78955 -0.00065 0.00072 -0.00374 -0.00302 2.78653 R10 2.62735 0.00229 0.01030 -0.00732 0.00294 2.63029 R11 2.80029 -0.00471 0.00085 -0.00104 -0.00020 2.80010 R12 2.05400 -0.00220 -0.00542 0.00121 -0.00422 2.04978 R13 2.40453 -0.05304 -0.04343 -0.05578 -0.09922 2.30531 R14 2.34367 -0.01706 -0.00990 -0.00126 -0.01115 2.33252 R15 2.53529 0.00219 0.00061 0.00285 0.00346 2.53874 R16 2.06178 -0.00103 -0.00236 0.00096 -0.00140 2.06038 R17 2.79947 -0.00153 0.00115 -0.00497 -0.00382 2.79564 R18 2.05841 -0.00137 -0.00352 0.00329 -0.00023 2.05818 R19 2.30716 -0.00493 -0.00159 -0.00457 -0.00616 2.30100 R20 2.09896 -0.00045 -0.00336 0.00400 0.00064 2.09960 A1 2.08809 -0.00032 -0.00258 0.00261 0.00011 2.08819 A2 2.11020 -0.00079 0.00003 -0.00360 -0.00353 2.10666 A3 2.08489 0.00111 0.00235 0.00103 0.00342 2.08830 A4 2.09766 0.00054 -0.00629 0.00602 -0.00017 2.09749 A5 2.10073 -0.00085 0.00255 -0.00410 -0.00159 2.09914 A6 2.08478 0.00030 0.00372 -0.00191 0.00177 2.08655 A7 2.11966 0.00289 0.01238 -0.00938 0.00313 2.12279 A8 2.09542 -0.00153 -0.00733 0.00458 -0.00271 2.09271 A9 2.06787 -0.00136 -0.00547 0.00501 -0.00045 2.06742 A10 2.03378 -0.00196 -0.00151 0.00146 -0.00002 2.03376 A11 2.06340 -0.00715 -0.03387 0.02734 -0.00643 2.05697 A12 2.18284 0.00912 0.03620 -0.03128 0.00485 2.18769 A13 2.14306 -0.00261 -0.01663 0.01196 -0.00460 2.13847 A14 2.10305 0.00966 0.02876 -0.02465 0.00439 2.10744 A15 2.03606 -0.00706 -0.01367 0.01343 -0.00001 2.03605 A16 2.08293 0.00144 0.01360 -0.01193 0.00169 2.08462 A17 2.12694 -0.00129 -0.01323 0.00981 -0.00333 2.12361 A18 2.07313 -0.00015 -0.00081 0.00238 0.00167 2.07480 A19 2.05665 0.00231 -0.00024 0.00198 -0.01031 2.04633 A20 2.02523 0.00692 0.01989 0.00580 0.01364 2.03886 A21 2.20066 -0.00888 -0.02062 0.00285 -0.03024 2.17042 A22 2.20133 0.00333 0.01764 -0.01651 0.00160 2.20293 A23 2.03552 -0.00188 -0.01732 0.01887 0.00201 2.03752 A24 2.04394 -0.00155 -0.00411 -0.00040 -0.00402 2.03992 A25 2.10672 -0.00051 -0.00783 0.00982 0.00221 2.10893 A26 2.12934 0.00093 0.00714 -0.00870 -0.00134 2.12801 A27 2.04712 -0.00042 0.00002 -0.00116 -0.00092 2.04621 A28 2.17502 -0.00098 -0.00454 0.00441 -0.00121 2.17382 A29 2.00354 0.00102 0.00807 -0.00757 -0.00059 2.00295 A30 2.10441 -0.00001 -0.00345 0.00470 0.00016 2.10457 D1 -0.01691 -0.00023 -0.00603 0.00530 -0.00060 -0.01751 D2 3.12866 -0.00012 -0.00321 0.00253 -0.00086 3.12780 D3 3.13053 0.00010 0.00533 -0.00484 0.00081 3.13134 D4 -0.00708 0.00021 0.00815 -0.00761 0.00056 -0.00653 D5 -0.00755 0.00020 0.00754 -0.00714 0.00072 -0.00682 D6 -3.12816 0.00038 0.02096 -0.02195 -0.00068 -3.12884 D7 3.12829 -0.00013 -0.00371 0.00283 -0.00070 3.12758 D8 0.00767 0.00005 0.00972 -0.01198 -0.00210 0.00557 D9 0.00561 -0.00012 -0.00751 0.00990 0.00206 0.00768 D10 -3.11255 0.00018 0.00513 -0.00110 0.00358 -3.10897 D11 -3.13992 -0.00024 -0.01031 0.01264 0.00231 -3.13762 D12 0.02510 0.00007 0.00233 0.00164 0.00383 0.02893 D13 0.02886 0.00043 0.01875 -0.02214 -0.00345 0.02541 D14 -3.03163 -0.00006 0.00435 0.01107 0.01459 -3.01704 D15 -3.13581 0.00013 0.00624 -0.01131 -0.00498 -3.14079 D16 0.08689 -0.00036 -0.00816 0.02191 0.01306 0.09995 D17 -0.05470 -0.00030 -0.01596 0.01987 0.00385 -0.05085 D18 3.03709 -0.00082 -0.04032 0.03852 -0.00120 3.03589 D19 2.99956 -0.00066 -0.00265 -0.01269 -0.01631 2.98325 D20 -0.19182 -0.00119 -0.02701 0.00596 -0.02137 -0.21319 D21 2.30889 -0.00114 -0.04533 0.04993 0.00438 2.31326 D22 -0.75596 0.00037 -0.00754 0.01842 0.01098 -0.74498 D23 -0.74402 -0.00103 -0.05965 0.08424 0.02448 -0.71954 D24 2.47431 0.00049 -0.02186 0.05273 0.03109 2.50540 D25 0.04495 0.00006 0.00388 -0.00592 -0.00251 0.04245 D26 -3.11697 -0.00013 -0.00954 0.00853 -0.00121 -3.11818 D27 -3.04863 0.00013 0.02469 -0.02288 0.00223 -3.04641 D28 0.07263 -0.00006 0.01127 -0.00843 0.00352 0.07616 D29 -0.58518 -0.00584 0.03268 -0.32252 -0.28882 -0.87400 D30 2.51992 0.00368 0.01489 -0.02643 -0.01336 2.50656 D31 2.50958 -0.00624 0.00938 -0.30493 -0.29373 2.21585 D32 -0.66851 0.00327 -0.00841 -0.00884 -0.01827 -0.68678 D33 -3.06961 0.00046 0.00620 0.00161 0.00760 -3.06201 D34 0.07321 0.00031 -0.01926 0.03600 0.01667 0.08988 D35 -0.00508 -0.00107 -0.03286 0.03400 0.00122 -0.00387 D36 3.13773 -0.00122 -0.05832 0.06838 0.01029 -3.13516 D37 0.03326 -0.00073 -0.02304 -0.00405 -0.02714 0.00613 D38 -3.13070 0.00063 -0.01436 0.07508 0.06061 -3.07009 D39 -3.10950 -0.00058 0.00097 -0.03687 -0.03579 3.13789 D40 0.00973 0.00078 0.00965 0.04226 0.05196 0.06168 Item Value Threshold Converged? Maximum Force 0.053041 0.000450 NO RMS Force 0.006502 0.000300 NO Maximum Displacement 0.355606 0.001800 NO RMS Displacement 0.066622 0.001200 NO Predicted change in Energy=-5.091905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075505 -0.108926 0.037122 2 6 0 0.145687 -0.011852 1.429632 3 6 0 1.381977 0.097247 2.062630 4 6 0 2.585150 0.122493 1.332801 5 6 0 2.471425 0.063765 -0.069229 6 6 0 1.246520 -0.074905 -0.715554 7 1 0 1.229545 -0.135870 -1.798404 8 7 0 3.665271 0.218041 -0.933235 9 8 0 4.390394 1.175199 -0.718192 10 8 0 3.702877 -0.467824 -1.958766 11 6 0 3.850506 0.078129 2.088614 12 6 0 4.902112 -0.716931 1.830064 13 6 0 6.077875 -0.734927 2.727759 14 8 0 6.185647 -0.063916 3.738091 15 1 0 6.918043 -1.374151 2.381399 16 1 0 4.933293 -1.364255 0.954717 17 1 0 3.908814 0.696857 2.984461 18 1 0 1.433256 0.141829 3.147250 19 1 0 -0.761927 -0.024391 2.025683 20 1 0 -0.882685 -0.203816 -0.464324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397653 0.000000 3 C 2.419103 1.393198 0.000000 4 C 2.833841 2.445077 1.407449 0.000000 5 C 2.404489 2.767916 2.394335 1.407860 0.000000 6 C 1.392464 2.411977 2.786807 2.454924 1.391890 7 H 2.168338 3.407396 3.871068 3.421821 2.138262 8 N 3.732951 4.245405 3.768717 2.512112 1.481747 9 O 4.564838 4.903038 4.236215 2.928083 2.310602 10 O 4.155744 4.933837 4.677339 3.525932 2.317198 11 C 4.300494 3.764045 2.468739 1.474568 2.560930 12 C 5.184636 4.825045 3.620542 2.514005 3.181987 13 C 6.607560 6.115457 4.815222 3.857487 4.633307 14 O 7.143741 6.466283 5.090028 4.334023 5.320474 15 H 7.342803 6.973271 5.737129 4.702495 5.276892 16 H 5.100582 4.997570 3.996912 2.804843 3.024649 17 H 4.902076 4.132902 2.755759 2.193163 3.433936 18 H 3.402831 2.152129 1.086746 2.149293 3.380773 19 H 2.159355 1.085908 2.147670 3.421196 3.853699 20 H 1.085624 2.163671 3.406587 3.919440 3.387884 6 7 8 9 10 6 C 0.000000 7 H 1.084698 0.000000 8 N 2.446131 2.608933 0.000000 9 O 3.383299 3.588416 1.219917 0.000000 10 O 2.780944 2.500657 1.234317 2.170537 0.000000 11 C 3.829820 4.692989 3.030752 3.061569 4.086703 12 C 4.500636 5.195302 3.168560 3.214906 3.981890 13 C 5.969424 6.659679 4.486834 4.286111 5.260748 14 O 6.650568 7.431077 5.315363 4.961532 6.227477 15 H 6.591307 7.166805 4.909419 4.742958 5.476837 16 H 4.247885 4.775600 2.770542 3.089044 3.287231 17 H 4.623152 5.545062 3.954354 3.764355 5.082753 18 H 3.873383 4.957631 4.651672 4.975355 5.620876 19 H 3.398646 4.313007 5.330483 5.959386 6.000578 20 H 2.147848 2.499180 4.591486 5.456326 4.830159 11 12 13 14 15 11 C 0.000000 12 C 1.343445 0.000000 13 C 2.455756 1.479391 0.000000 14 O 2.862488 2.390493 1.217638 0.000000 15 H 3.406556 2.190863 1.111060 2.023298 0.000000 16 H 2.130405 1.089144 2.202226 3.317597 2.444330 17 H 1.090305 2.077996 2.611652 2.516089 3.702460 18 H 2.639671 3.808597 4.745225 4.793396 5.741743 19 H 4.614001 5.709573 6.912355 7.155605 7.805787 20 H 5.385173 6.244308 7.675993 8.224426 8.385653 16 17 18 19 20 16 H 0.000000 17 H 3.068811 0.000000 18 H 4.396107 2.542232 0.000000 19 H 5.947919 4.822372 2.470702 0.000000 20 H 6.098024 5.971917 4.304244 2.499383 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 3.054058 -0.961489 0.203798 2 6 0 2.274904 -2.106525 0.016060 3 6 0 0.898103 -1.994744 -0.165399 4 6 0 0.254160 -0.743283 -0.175171 5 6 0 1.077501 0.388667 -0.023947 6 6 0 2.449893 0.292974 0.187568 7 1 0 3.024551 1.203634 0.318093 8 7 0 0.518508 1.754789 -0.153617 9 8 0 -0.158085 1.989978 -1.141092 10 8 0 0.982101 2.619569 0.595232 11 6 0 -1.219855 -0.727172 -0.212145 12 6 0 -2.025519 0.010154 0.570225 13 6 0 -3.495572 -0.140301 0.500200 14 8 0 -4.075953 -0.916749 -0.236636 15 1 0 -4.066712 0.567645 1.138218 16 1 0 -1.632474 0.745276 1.271186 17 1 0 -1.701409 -1.434137 -0.888214 18 1 0 0.292385 -2.889649 -0.280585 19 1 0 2.737341 -3.089045 0.014030 20 1 0 4.126218 -1.039319 0.355439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984938 0.5830625 0.4187338 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 728.7968272230 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= 3.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999890 -0.004368 0.005889 0.012892 Ang= -1.70 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) = -627.456925938 A.U. after 17 cycles NFock= 17 Conv=0.24D-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 -0.000014585 0.000278852 0.001675369 2 6 -0.000061376 0.000266719 -0.001079001 3 6 0.001146609 0.002059908 -0.000635784 4 6 -0.000213059 -0.002419094 0.000222770 5 6 0.006005169 -0.005753193 0.007198904 6 6 0.001636129 -0.000129364 -0.001973757 7 1 -0.000309499 -0.000016402 0.000617628 8 7 -0.023430496 0.010167285 -0.022118482 9 8 0.013244808 0.002819568 0.011060674 10 8 0.004160334 -0.007901620 0.006789977 11 6 -0.001936758 0.002171534 -0.000665081 12 6 -0.000113135 -0.000621061 -0.001526630 13 6 0.004562241 0.005861896 -0.004991972 14 8 -0.001503032 -0.002103181 0.001489543 15 1 -0.001213552 -0.001870282 0.001965598 16 1 -0.000347076 -0.000780835 0.001444437 17 1 -0.001326953 -0.001770119 0.000670279 18 1 -0.000044273 -0.000106828 -0.000237679 19 1 -0.000160937 -0.000415706 -0.000159340 20 1 -0.000080562 0.000261925 0.000252548 ------------------------------------------------------------------- Cartesian Forces: Max 0.023430496 RMS 0.005530669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012607148 RMS 0.002987836 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 6 7 DE= -6.27D-04 DEPred=-5.09D-03 R= 1.23D-01 Trust test= 1.23D-01 RLast= 4.40D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00273 0.00358 0.01305 Eigenvalues --- 0.01356 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01774 0.01833 0.02084 Eigenvalues --- 0.03278 0.09592 0.15703 0.15976 0.15994 Eigenvalues --- 0.15995 0.15999 0.16002 0.16048 0.21096 Eigenvalues --- 0.21598 0.22006 0.22020 0.22398 0.23910 Eigenvalues --- 0.24528 0.24914 0.25482 0.28334 0.28770 Eigenvalues --- 0.32257 0.33413 0.34723 0.34782 0.34812 Eigenvalues --- 0.34813 0.34813 0.34833 0.35021 0.38342 Eigenvalues --- 0.39374 0.41657 0.41756 0.44364 0.45511 Eigenvalues --- 0.51787 0.64991 0.75368 0.89223 RFO step: Lambda=-3.72784023D-03 EMin= 2.31150746D-03 Quartic linear search produced a step of -0.46097. Iteration 1 RMS(Cart)= 0.08891135 RMS(Int)= 0.01098181 Iteration 2 RMS(Cart)= 0.01210519 RMS(Int)= 0.00512587 Iteration 3 RMS(Cart)= 0.00033399 RMS(Int)= 0.00511688 Iteration 4 RMS(Cart)= 0.00000824 RMS(Int)= 0.00511688 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00511688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64118 -0.00133 0.00329 -0.00993 -0.00668 2.63450 R2 2.63138 0.00061 0.00003 0.00256 0.00254 2.63392 R3 2.05153 -0.00007 0.00014 0.00013 0.00026 2.05179 R4 2.63276 -0.00005 0.00149 -0.00191 -0.00042 2.63234 R5 2.05207 0.00005 -0.00006 0.00070 0.00064 2.05271 R6 2.65969 -0.00141 0.00207 0.00040 0.00250 2.66219 R7 2.05365 -0.00024 0.00052 -0.00117 -0.00065 2.05300 R8 2.66047 -0.00225 -0.00107 0.01265 0.01163 2.67210 R9 2.78653 -0.00247 0.00139 -0.00174 -0.00035 2.78618 R10 2.63029 -0.00055 -0.00136 0.01141 0.01006 2.64035 R11 2.80010 -0.00184 0.00009 -0.00268 -0.00259 2.79751 R12 2.04978 -0.00061 0.00194 -0.00530 -0.00336 2.04642 R13 2.30531 0.01203 0.04574 -0.06100 -0.01527 2.29004 R14 2.33252 -0.00112 0.00514 -0.00924 -0.00410 2.32842 R15 2.53874 0.00111 -0.00159 0.00126 -0.00033 2.53841 R16 2.06038 -0.00052 0.00065 -0.00250 -0.00186 2.05852 R17 2.79564 0.00051 0.00176 0.00372 0.00548 2.80112 R18 2.05818 -0.00071 0.00011 -0.00505 -0.00494 2.05324 R19 2.30100 -0.00006 0.00284 -0.00041 0.00243 2.30343 R20 2.09960 -0.00045 -0.00030 -0.00100 -0.00129 2.09831 A1 2.08819 0.00019 -0.00005 -0.00241 -0.00252 2.08568 A2 2.10666 -0.00037 0.00163 -0.00341 -0.00177 2.10489 A3 2.08830 0.00018 -0.00158 0.00577 0.00421 2.09251 A4 2.09749 -0.00011 0.00008 -0.00302 -0.00296 2.09452 A5 2.09914 -0.00021 0.00073 -0.00069 0.00006 2.09920 A6 2.08655 0.00032 -0.00082 0.00371 0.00291 2.08946 A7 2.12279 -0.00022 -0.00144 0.01248 0.01109 2.13388 A8 2.09271 0.00008 0.00125 -0.00746 -0.00625 2.08647 A9 2.06742 0.00014 0.00021 -0.00514 -0.00496 2.06246 A10 2.03376 0.00048 0.00001 -0.00494 -0.00506 2.02870 A11 2.05697 0.00134 0.00296 -0.03211 -0.02948 2.02749 A12 2.18769 -0.00173 -0.00224 0.04004 0.03758 2.22527 A13 2.13847 0.00052 0.00212 -0.01293 -0.01074 2.12773 A14 2.10744 0.00019 -0.00202 0.03585 0.03372 2.14117 A15 2.03605 -0.00072 0.00000 -0.02382 -0.02391 2.01214 A16 2.08462 -0.00086 -0.00078 0.01085 0.01007 2.09469 A17 2.12361 0.00010 0.00154 -0.00956 -0.00802 2.11558 A18 2.07480 0.00076 -0.00077 -0.00130 -0.00207 2.07273 A19 2.04633 0.00086 0.00475 0.00529 0.00992 2.05626 A20 2.03886 0.00103 -0.00629 0.01329 0.00688 2.04574 A21 2.17042 0.00356 0.01394 -0.00435 0.00946 2.17988 A22 2.20293 0.00036 -0.00074 0.02166 0.02084 2.22378 A23 2.03752 -0.00068 -0.00093 -0.01396 -0.01496 2.02256 A24 2.03992 0.00033 0.00185 -0.00963 -0.00786 2.03207 A25 2.10893 -0.00043 -0.00102 -0.00397 -0.00504 2.10388 A26 2.12801 0.00056 0.00062 0.00643 0.00699 2.13500 A27 2.04621 -0.00013 0.00042 -0.00232 -0.00195 2.04425 A28 2.17382 -0.00067 0.00056 0.00293 -0.02316 2.15065 A29 2.00295 0.00100 0.00027 0.01259 -0.01415 1.98880 A30 2.10457 -0.00002 -0.00007 0.00747 -0.02141 2.08316 D1 -0.01751 0.00018 0.00028 -0.00076 -0.00054 -0.01806 D2 3.12780 0.00016 0.00040 -0.00158 -0.00107 3.12673 D3 3.13134 0.00019 -0.00037 0.00806 0.00756 3.13890 D4 -0.00653 0.00016 -0.00026 0.00724 0.00703 0.00050 D5 -0.00682 -0.00006 -0.00033 0.00905 0.00857 0.00175 D6 -3.12884 -0.00002 0.00031 0.00961 0.00988 -3.11895 D7 3.12758 -0.00006 0.00032 0.00028 0.00051 3.12809 D8 0.00557 -0.00003 0.00097 0.00084 0.00182 0.00739 D9 0.00768 -0.00019 -0.00095 -0.00962 -0.01038 -0.00270 D10 -3.10897 -0.00024 -0.00165 -0.00397 -0.00532 -3.11429 D11 -3.13762 -0.00016 -0.00106 -0.00882 -0.00986 3.13571 D12 0.02893 -0.00022 -0.00177 -0.00317 -0.00480 0.02413 D13 0.02541 0.00009 0.00159 0.01103 0.01245 0.03786 D14 -3.01704 -0.00082 -0.00673 -0.02246 -0.02837 -3.04541 D15 -3.14079 0.00014 0.00230 0.00542 0.00744 -3.13334 D16 0.09995 -0.00077 -0.00602 -0.02807 -0.03338 0.06657 D17 -0.05085 0.00000 -0.00178 -0.00180 -0.00359 -0.05444 D18 3.03589 -0.00017 0.00055 -0.02267 -0.02246 3.01343 D19 2.98325 0.00120 0.00752 0.02963 0.03792 3.02117 D20 -0.21319 0.00103 0.00985 0.00877 0.01904 -0.19415 D21 2.31326 0.00191 -0.00202 0.10738 0.10547 2.41874 D22 -0.74498 0.00167 -0.00506 0.13656 0.13156 -0.61342 D23 -0.71954 0.00074 -0.01129 0.07398 0.06263 -0.65691 D24 2.50540 0.00050 -0.01433 0.10316 0.08872 2.59412 D25 0.04245 -0.00004 0.00116 -0.00781 -0.00643 0.03602 D26 -3.11818 -0.00008 0.00056 -0.00844 -0.00778 -3.12596 D27 -3.04641 0.00011 -0.00103 0.01050 0.00945 -3.03696 D28 0.07616 0.00007 -0.00162 0.00986 0.00810 0.08425 D29 -0.87400 0.01261 0.13314 0.04266 0.17592 -0.69808 D30 2.50656 -0.01110 0.00616 -0.01722 -0.01094 2.49562 D31 2.21585 0.01248 0.13540 0.02317 0.15846 2.37431 D32 -0.68678 -0.01123 0.00842 -0.03670 -0.02840 -0.71518 D33 -3.06201 -0.00100 -0.00350 -0.00208 -0.00553 -3.06754 D34 0.08988 -0.00125 -0.00768 -0.01883 -0.02652 0.06336 D35 -0.00387 -0.00081 -0.00056 -0.03147 -0.03203 -0.03589 D36 -3.13516 -0.00106 -0.00474 -0.04823 -0.05302 3.09501 D37 0.00613 0.00269 0.01251 0.20514 0.21310 0.21923 D38 -3.07009 -0.00288 -0.02794 -0.19941 -0.22275 2.99035 D39 3.13789 0.00294 0.01650 0.22119 0.23309 -2.91221 D40 0.06168 -0.00264 -0.02395 -0.18337 -0.20277 -0.14109 Item Value Threshold Converged? Maximum Force 0.012607 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.265642 0.001800 NO RMS Displacement 0.092425 0.001200 NO Predicted change in Energy=-4.325907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059664 -0.090966 0.056730 2 6 0 0.162713 -0.005103 1.444382 3 6 0 1.415957 0.086334 2.045546 4 6 0 2.609955 0.092918 1.297906 5 6 0 2.467265 0.049070 -0.108205 6 6 0 1.216321 -0.062594 -0.720475 7 1 0 1.167354 -0.106465 -1.801399 8 7 0 3.612020 0.208753 -1.033165 9 8 0 4.451387 1.037801 -0.756228 10 8 0 3.608029 -0.475289 -2.057987 11 6 0 3.863238 0.067591 2.074081 12 6 0 4.973123 -0.641141 1.809078 13 6 0 6.119964 -0.623984 2.748038 14 8 0 6.050744 -0.173798 3.878663 15 1 0 6.914218 -1.360211 2.502956 16 1 0 5.072260 -1.253569 0.917087 17 1 0 3.849608 0.612529 3.017204 18 1 0 1.488845 0.127145 3.128732 19 1 0 -0.731255 -0.012108 2.061391 20 1 0 -0.912127 -0.165120 -0.421815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394119 0.000000 3 C 2.413784 1.392975 0.000000 4 C 2.842237 2.453580 1.408772 0.000000 5 C 2.417303 2.779284 2.396931 1.414012 0.000000 6 C 1.393811 2.408319 2.777212 2.457694 1.397213 7 H 2.163298 3.399216 3.859788 3.424404 2.140296 8 N 3.727859 4.252257 3.783667 2.539969 1.480376 9 O 4.606761 4.931842 4.238994 2.916016 2.309603 10 O 4.148570 4.935369 4.686106 3.546975 2.319040 11 C 4.308366 3.754422 2.447519 1.474384 2.590648 12 C 5.245521 4.865963 3.638485 2.526797 3.229813 13 C 6.652404 6.129550 4.808922 3.864842 4.685439 14 O 7.106833 6.373625 4.990916 4.309348 5.365269 15 H 7.387822 6.967045 5.703735 4.700044 5.345992 16 H 5.217085 5.093168 4.054295 2.832136 3.087733 17 H 4.860348 4.055667 2.672762 2.182366 3.463602 18 H 3.395192 2.147825 1.086403 2.147087 3.382479 19 H 2.156487 1.086245 2.149526 3.428939 3.865413 20 H 1.085763 2.159531 3.401627 3.927986 3.400663 6 7 8 9 10 6 C 0.000000 7 H 1.082921 0.000000 8 N 2.431209 2.581848 0.000000 9 O 3.417280 3.631336 1.211838 0.000000 10 O 2.771196 2.481686 1.232149 2.166857 0.000000 11 C 3.851319 4.724133 3.120579 3.049242 4.175385 12 C 4.565843 5.273074 3.263934 3.109960 4.104288 13 C 6.032534 6.744891 4.613104 4.222033 5.424925 14 O 6.673536 7.491004 5.497252 5.050558 6.426630 15 H 6.673855 7.288745 5.086286 4.736906 5.702295 16 H 4.355261 4.894314 2.841509 2.904453 3.405989 17 H 4.621714 5.561508 4.077373 3.844709 5.196082 18 H 3.863505 4.946122 4.672892 4.969796 5.635240 19 H 3.396230 4.305202 5.337517 5.991750 6.001100 20 H 2.151743 2.496183 4.580549 5.506917 4.817165 11 12 13 14 15 11 C 0.000000 12 C 1.343270 0.000000 13 C 2.454651 1.482291 0.000000 14 O 2.846045 2.379676 1.218922 0.000000 15 H 3.395737 2.183203 1.110376 2.011401 0.000000 16 H 2.132096 1.086528 2.201464 3.300647 2.432932 17 H 1.089322 2.072086 2.599217 2.491068 3.680759 18 H 2.598764 3.804201 4.707057 4.632913 5.660255 19 H 4.595201 5.744500 6.912676 7.023115 7.775964 20 H 5.393306 6.311865 7.727149 8.183872 8.440035 16 17 18 19 20 16 H 0.000000 17 H 3.063933 0.000000 18 H 4.431546 2.412724 0.000000 19 H 6.044124 4.721023 2.467277 0.000000 20 H 6.228183 5.925006 4.296099 2.494481 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 3.004880 -1.108509 0.184013 2 6 0 2.155692 -2.201382 0.016446 3 6 0 0.787021 -2.001323 -0.148159 4 6 0 0.209696 -0.716281 -0.149779 5 6 0 1.104453 0.371136 -0.021850 6 6 0 2.476200 0.180981 0.163496 7 1 0 3.113006 1.050370 0.270078 8 7 0 0.675048 1.780651 -0.164655 9 8 0 -0.127824 2.041877 -1.033970 10 8 0 1.206581 2.609416 0.576165 11 6 0 -1.262655 -0.665051 -0.207786 12 6 0 -2.078582 0.151047 0.479688 13 6 0 -3.550231 0.009140 0.373395 14 8 0 -4.093009 -0.955165 -0.137761 15 1 0 -4.116599 0.632402 1.097071 16 1 0 -1.702156 0.928930 1.138280 17 1 0 -1.742309 -1.439878 -0.804610 18 1 0 0.128917 -2.859384 -0.252565 19 1 0 2.556126 -3.211125 0.016486 20 1 0 4.072850 -1.253444 0.315597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1858172 0.5812143 0.4107498 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 727.2895408928 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= 3.95D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999826 0.000630 -0.000926 0.018604 Ang= 2.14 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) = -627.454208264 A.U. after 16 cycles NFock= 16 Conv=0.99D-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 0.000855162 0.000178312 -0.000951534 2 6 0.000323196 0.000147322 0.000785323 3 6 -0.000119263 0.000119582 -0.001051213 4 6 0.000041651 0.000040791 0.000738342 5 6 -0.004006357 -0.001492499 0.001268490 6 6 0.002270932 -0.000017698 0.001848197 7 1 0.000263064 -0.000075025 -0.000612576 8 7 -0.012838601 -0.011806819 -0.003716586 9 8 0.015279087 0.014147864 0.007263709 10 8 -0.001868310 -0.002176265 0.000130041 11 6 -0.002075857 0.000198940 -0.003522611 12 6 0.005134810 0.010373498 -0.006962005 13 6 -0.019796890 -0.034524340 0.015765570 14 8 0.007256821 0.013695834 -0.003185981 15 1 0.008383180 0.010434431 -0.006194246 16 1 0.000705393 0.000482095 -0.001161845 17 1 -0.000445810 0.000313244 -0.000198536 18 1 0.000207519 -0.000025489 -0.000047516 19 1 0.000184299 -0.000066060 -0.000013779 20 1 0.000245974 0.000052282 -0.000181242 ------------------------------------------------------------------- Cartesian Forces: Max 0.034524340 RMS 0.007469691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021921728 RMS 0.004275250 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 6 8 7 DE= 2.72D-03 DEPred=-4.33D-03 R=-6.28D-01 Trust test=-6.28D-01 RLast= 5.52D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00297 0.01151 0.01355 Eigenvalues --- 0.01599 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01826 0.01961 0.02412 Eigenvalues --- 0.03433 0.08593 0.15727 0.15979 0.15991 Eigenvalues --- 0.15995 0.16000 0.16027 0.16115 0.20954 Eigenvalues --- 0.21704 0.22009 0.22137 0.22323 0.23982 Eigenvalues --- 0.24499 0.24843 0.25433 0.28330 0.28694 Eigenvalues --- 0.32266 0.33285 0.34692 0.34781 0.34812 Eigenvalues --- 0.34813 0.34813 0.34828 0.34954 0.38312 Eigenvalues --- 0.39385 0.41604 0.41746 0.43980 0.45029 Eigenvalues --- 0.51002 0.64972 0.75372 0.89263 RFO step: Lambda=-1.15658585D-02 EMin= 2.36781852D-03 Quartic linear search produced a step of -0.62944. Iteration 1 RMS(Cart)= 0.09023977 RMS(Int)= 0.02217845 Iteration 2 RMS(Cart)= 0.02237159 RMS(Int)= 0.00680406 Iteration 3 RMS(Cart)= 0.00122141 RMS(Int)= 0.00669096 Iteration 4 RMS(Cart)= 0.00001481 RMS(Int)= 0.00669095 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00669095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00125 0.00420 -0.00713 -0.00292 2.63158 R2 2.63392 -0.00089 -0.00160 0.00233 0.00073 2.63465 R3 2.05179 -0.00014 -0.00016 0.00002 -0.00014 2.05165 R4 2.63234 -0.00022 0.00027 0.00128 0.00156 2.63390 R5 2.05271 -0.00016 -0.00040 0.00061 0.00021 2.05291 R6 2.66219 -0.00130 -0.00157 -0.00084 -0.00242 2.65978 R7 2.05300 -0.00003 0.00041 -0.00121 -0.00080 2.05220 R8 2.67210 -0.00625 -0.00732 0.00061 -0.00671 2.66539 R9 2.78618 -0.00360 0.00022 -0.00987 -0.00965 2.77653 R10 2.64035 -0.00390 -0.00633 0.00451 -0.00182 2.63853 R11 2.79751 -0.00184 0.00163 -0.02499 -0.02336 2.77415 R12 2.04642 0.00060 0.00211 -0.00229 -0.00017 2.04625 R13 2.29004 0.02192 0.00961 0.04920 0.05881 2.34886 R14 2.32842 0.00111 0.00258 -0.00632 -0.00374 2.32469 R15 2.53841 0.00149 0.00021 0.00010 0.00031 2.53872 R16 2.05852 -0.00001 0.00117 -0.00292 -0.00175 2.05677 R17 2.80112 0.00071 -0.00345 0.00958 0.00613 2.80725 R18 2.05324 0.00075 0.00311 -0.00724 -0.00413 2.04911 R19 2.30343 0.00169 -0.00153 0.00578 0.00426 2.30769 R20 2.09831 0.00045 0.00081 -0.00286 -0.00205 2.09626 A1 2.08568 -0.00027 0.00158 -0.00446 -0.00286 2.08282 A2 2.10489 0.00041 0.00111 -0.00146 -0.00034 2.10455 A3 2.09251 -0.00014 -0.00265 0.00585 0.00320 2.09571 A4 2.09452 -0.00050 0.00187 -0.00253 -0.00065 2.09387 A5 2.09920 0.00034 -0.00004 -0.00144 -0.00148 2.09772 A6 2.08946 0.00016 -0.00183 0.00397 0.00213 2.09159 A7 2.13388 -0.00139 -0.00698 0.01062 0.00365 2.13754 A8 2.08647 0.00092 0.00393 -0.00466 -0.00073 2.08573 A9 2.06246 0.00048 0.00312 -0.00597 -0.00285 2.05961 A10 2.02870 0.00081 0.00318 -0.00782 -0.00466 2.02404 A11 2.02749 0.00564 0.01855 -0.02281 -0.00428 2.02321 A12 2.22527 -0.00645 -0.02365 0.03403 0.01034 2.23561 A13 2.12773 0.00258 0.00676 -0.00233 0.00444 2.13217 A14 2.14117 -0.00575 -0.02123 0.03923 0.01804 2.15921 A15 2.01214 0.00319 0.01505 -0.03733 -0.02226 1.98989 A16 2.09469 -0.00121 -0.00634 0.00664 0.00030 2.09499 A17 2.11558 0.00090 0.00505 -0.00512 -0.00007 2.11551 A18 2.07273 0.00031 0.00130 -0.00149 -0.00019 2.07254 A19 2.05626 -0.00045 -0.00625 0.00984 -0.01457 2.04169 A20 2.04574 -0.00269 -0.00433 -0.01466 -0.03719 2.00855 A21 2.17988 0.00325 -0.00596 0.02927 0.00398 2.18386 A22 2.22378 -0.00093 -0.01312 0.02545 0.01238 2.23616 A23 2.02256 -0.00018 0.00942 -0.02315 -0.01368 2.00888 A24 2.03207 0.00115 0.00495 -0.00386 0.00113 2.03320 A25 2.10388 0.00051 0.00317 -0.00869 -0.00551 2.09838 A26 2.13500 -0.00007 -0.00440 0.01224 0.00784 2.14284 A27 2.04425 -0.00045 0.00123 -0.00378 -0.00254 2.04171 A28 2.15065 0.00665 0.01458 0.01191 -0.00450 2.14615 A29 1.98880 0.00459 0.00890 0.05678 0.03460 2.02340 A30 2.08316 -0.00123 0.01348 0.03131 0.01312 2.09628 D1 -0.01806 0.00020 0.00034 0.00395 0.00431 -0.01375 D2 3.12673 0.00017 0.00067 0.00433 0.00495 3.13168 D3 3.13890 0.00005 -0.00476 0.00898 0.00428 -3.14001 D4 0.00050 0.00002 -0.00442 0.00935 0.00492 0.00542 D5 0.00175 -0.00012 -0.00540 0.00569 0.00036 0.00211 D6 -3.11895 -0.00021 -0.00622 0.00400 -0.00218 -3.12114 D7 3.12809 0.00004 -0.00032 0.00063 0.00035 3.12844 D8 0.00739 -0.00006 -0.00114 -0.00105 -0.00219 0.00520 D9 -0.00270 0.00009 0.00653 -0.01061 -0.00416 -0.00686 D10 -3.11429 -0.00008 0.00335 -0.01023 -0.00699 -3.12128 D11 3.13571 0.00012 0.00621 -0.01099 -0.00480 3.13091 D12 0.02413 -0.00006 0.00302 -0.01061 -0.00763 0.01649 D13 0.03786 -0.00039 -0.00784 0.00704 -0.00073 0.03714 D14 -3.04541 -0.00019 0.01786 -0.05153 -0.03397 -3.07938 D15 -3.13334 -0.00021 -0.00468 0.00668 0.00210 -3.13125 D16 0.06657 -0.00001 0.02101 -0.05189 -0.03114 0.03543 D17 -0.05444 0.00033 0.00226 0.00316 0.00543 -0.04901 D18 3.01343 0.00082 0.01414 -0.00588 0.00850 3.02193 D19 3.02117 0.00062 -0.02387 0.06698 0.04275 3.06392 D20 -0.19415 0.00110 -0.01199 0.05794 0.04583 -0.14832 D21 2.41874 0.00136 -0.06639 0.10670 0.04029 2.45903 D22 -0.61342 0.00091 -0.08281 0.12512 0.04233 -0.57110 D23 -0.65691 0.00123 -0.03942 0.04243 0.00300 -0.65391 D24 2.59412 0.00078 -0.05584 0.06086 0.00503 2.59915 D25 0.03602 -0.00014 0.00405 -0.00917 -0.00524 0.03077 D26 -3.12596 -0.00004 0.00490 -0.00757 -0.00276 -3.12872 D27 -3.03696 -0.00023 -0.00595 -0.00370 -0.00954 -3.04650 D28 0.08425 -0.00013 -0.00510 -0.00210 -0.00706 0.07720 D29 -0.69808 0.00150 -0.11073 0.30314 0.18941 -0.50867 D30 2.49562 -0.00090 0.00689 -0.18638 -0.17660 2.31902 D31 2.37431 0.00196 -0.09974 0.29578 0.19316 2.56746 D32 -0.71518 -0.00044 0.01788 -0.19374 -0.17286 -0.88804 D33 -3.06754 0.00070 0.00348 -0.01657 -0.01310 -3.08064 D34 0.06336 0.00052 0.01669 -0.04384 -0.02716 0.03620 D35 -0.03589 0.00108 0.02016 -0.03611 -0.01594 -0.05183 D36 3.09501 0.00090 0.03337 -0.06338 -0.03000 3.06501 D37 0.21923 -0.01508 -0.13414 -0.17503 -0.30642 -0.08719 D38 2.99035 0.01400 0.14021 0.12590 0.26338 -3.02946 D39 -2.91221 -0.01491 -0.14671 -0.14924 -0.29322 3.07776 D40 -0.14109 0.01417 0.12763 0.15169 0.27658 0.13549 Item Value Threshold Converged? Maximum Force 0.021922 0.000450 NO RMS Force 0.004275 0.000300 NO Maximum Displacement 0.395149 0.001800 NO RMS Displacement 0.104721 0.001200 NO Predicted change in Energy=-1.003967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044005 -0.021998 0.042035 2 6 0 0.145268 0.000746 1.430736 3 6 0 1.399889 0.034849 2.036900 4 6 0 2.596938 0.039559 1.296568 5 6 0 2.455220 0.054638 -0.106675 6 6 0 1.205826 0.006432 -0.728126 7 1 0 1.161880 0.008846 -1.810060 8 7 0 3.579980 0.207313 -1.037628 9 8 0 4.560779 0.856327 -0.635426 10 8 0 3.595355 -0.592151 -1.972477 11 6 0 3.837967 -0.004984 2.081832 12 6 0 4.966810 -0.681225 1.811236 13 6 0 6.098658 -0.662534 2.773205 14 8 0 6.098849 0.019971 3.785852 15 1 0 7.034025 -1.151107 2.431278 16 1 0 5.094136 -1.275523 0.913242 17 1 0 3.792640 0.498157 3.045885 18 1 0 1.470512 0.033224 3.120578 19 1 0 -0.751257 -0.011610 2.044135 20 1 0 -0.928197 -0.047137 -0.440570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392575 0.000000 3 C 2.412704 1.393798 0.000000 4 C 2.845190 2.455645 1.407494 0.000000 5 C 2.417012 2.775323 2.389358 1.410461 0.000000 6 C 1.394197 2.405307 2.771973 2.456760 1.396249 7 H 2.163527 3.396517 3.854404 3.422203 2.139240 8 N 3.704237 4.234707 3.772965 2.538303 1.468015 9 O 4.650985 4.949524 4.219880 2.873393 2.314230 10 O 4.122550 4.882263 4.613925 3.475996 2.280233 11 C 4.307576 3.749665 2.438817 1.469278 2.589422 12 C 5.272444 4.884377 3.645081 2.529962 3.244682 13 C 6.672960 6.138812 4.806965 3.864639 4.699221 14 O 7.118923 6.402505 5.013909 4.296546 5.331886 15 H 7.472868 7.055695 5.771094 4.732124 5.372195 16 H 5.275808 5.136922 4.077640 2.848224 3.126250 17 H 4.831764 4.019881 2.637795 2.167978 3.453119 18 H 3.393435 2.147765 1.085978 2.143802 3.374207 19 H 2.154287 1.086354 2.151659 3.431017 3.861589 20 H 1.085687 2.157871 3.400671 3.930870 3.401376 6 7 8 9 10 6 C 0.000000 7 H 1.082830 0.000000 8 N 2.402655 2.546223 0.000000 9 O 3.462171 3.694659 1.242961 0.000000 10 O 2.759812 2.511848 1.230172 2.194957 0.000000 11 C 3.850215 4.723183 3.137301 2.940715 4.103784 12 C 4.589796 5.297875 3.290718 2.918062 4.025582 13 C 6.053646 6.769701 4.650034 4.036183 5.365908 14 O 6.657166 7.462441 5.444792 4.755298 6.308767 15 H 6.729757 7.335976 5.080260 4.421698 5.615153 16 H 4.410947 4.952638 2.880515 2.688425 3.322757 17 H 4.601799 5.544414 4.099377 3.777615 5.139227 18 H 3.857888 4.940348 4.665923 4.933033 5.553851 19 H 3.393512 4.302944 5.320226 6.012578 5.946699 20 H 2.153977 2.499412 4.554656 5.566245 4.806902 11 12 13 14 15 11 C 0.000000 12 C 1.343433 0.000000 13 C 2.453791 1.485534 0.000000 14 O 2.831236 2.381659 1.221175 0.000000 15 H 3.413283 2.208760 1.109293 2.020112 0.000000 16 H 2.134909 1.084341 2.200973 3.307514 2.466391 17 H 1.088395 2.072191 2.596012 2.468768 3.688414 18 H 2.585594 3.801173 4.693024 4.675924 5.729787 19 H 4.589383 5.761850 6.919290 7.068135 7.877750 20 H 5.392644 6.342225 7.751371 8.200398 8.535998 16 17 18 19 20 16 H 0.000000 17 H 3.063985 0.000000 18 H 4.440248 2.369392 0.000000 19 H 6.086461 4.680850 2.469210 0.000000 20 H 6.293667 5.893981 4.294420 2.491250 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 3.071264 -0.994680 0.104867 2 6 0 2.254702 -2.120790 0.038790 3 6 0 0.872321 -1.973549 -0.061285 4 6 0 0.246871 -0.713018 -0.091542 5 6 0 1.107240 0.404233 -0.061259 6 6 0 2.492563 0.272684 0.053135 7 1 0 3.100057 1.168547 0.083144 8 7 0 0.650677 1.789071 -0.231085 9 8 0 -0.362349 1.967288 -0.928917 10 8 0 1.091824 2.588417 0.593390 11 6 0 -1.222123 -0.725367 -0.117618 12 6 0 -2.069909 0.097714 0.521606 13 6 0 -3.536328 -0.122120 0.431601 14 8 0 -4.037294 -0.979757 -0.278865 15 1 0 -4.173341 0.660136 0.892926 16 1 0 -1.733327 0.925563 1.135752 17 1 0 -1.667472 -1.566388 -0.645778 18 1 0 0.241310 -2.856813 -0.093171 19 1 0 2.691655 -3.114948 0.068596 20 1 0 4.149321 -1.097823 0.181495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287890 0.5818369 0.4142850 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 729.4170307648 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= 3.88D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.003397 -0.003308 0.001882 Ang= 0.58 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999855 0.001883 -0.002435 -0.016755 Ang= 1.95 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) = -627.450717722 A.U. after 16 cycles NFock= 16 Conv=0.68D-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 0.000736722 -0.000536275 -0.002820170 2 6 0.000869949 -0.000225062 0.001921714 3 6 -0.002194657 -0.001271641 -0.000680646 4 6 0.000747537 0.004103584 0.000137432 5 6 -0.015897901 0.011669986 -0.007037783 6 6 -0.001694814 -0.000131796 0.004669765 7 1 0.000097867 0.000187493 -0.000739978 8 7 0.035077713 -0.030263455 0.039052078 9 8 -0.017116287 0.005882488 -0.017507881 10 8 -0.002924716 0.011510421 -0.016264056 11 6 0.000148229 -0.001711981 -0.001149397 12 6 0.001705082 -0.007519709 0.004742037 13 6 0.002028857 0.022975853 -0.007591676 14 8 -0.000375646 -0.008882293 0.002483159 15 1 -0.002814832 -0.006990987 0.002645038 16 1 0.000198322 0.000346585 -0.002383247 17 1 0.000676016 0.000672744 0.000378395 18 1 0.000086018 -0.000107466 0.000217725 19 1 0.000436230 0.000326112 0.000210936 20 1 0.000210311 -0.000034599 -0.000283444 ------------------------------------------------------------------- Cartesian Forces: Max 0.039052078 RMS 0.010037157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020508501 RMS 0.005403774 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 Iteration 1 RMS(Cart)= 0.08991091 RMS(Int)= 0.02192916 Iteration 2 RMS(Cart)= 0.02393535 RMS(Int)= 0.00132400 Iteration 3 RMS(Cart)= 0.00140239 RMS(Int)= 0.00000253 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 6 8 7 DE= 2.72D-03 DEPred=-1.00D-02 R=-2.71D-01 Trust test=-2.71D-01 RLast= 5.52D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62944. Iteration 1 RMS(Cart)= 0.06145420 RMS(Int)= 0.00847563 Iteration 2 RMS(Cart)= 0.00380799 RMS(Int)= 0.00762563 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00762562 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00762562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00125 0.00420 0.00000 0.00133 2.63583 R2 2.63392 -0.00089 -0.00160 0.00000 -0.00082 2.63310 R3 2.05179 -0.00014 -0.00016 0.00000 -0.00031 2.05149 R4 2.63234 -0.00022 0.00027 0.00000 0.00181 2.63416 R5 2.05271 -0.00016 -0.00040 0.00000 -0.00019 2.05251 R6 2.66219 -0.00130 -0.00157 0.00000 -0.00404 2.65816 R7 2.05300 -0.00003 0.00041 0.00000 -0.00039 2.05261 R8 2.67210 -0.00625 -0.00732 0.00000 -0.01407 2.65802 R9 2.78618 -0.00360 0.00022 0.00000 -0.00943 2.77675 R10 2.64035 -0.00390 -0.00633 0.00000 -0.00814 2.63220 R11 2.79751 -0.00184 0.00163 0.00000 -0.02173 2.77578 R12 2.04642 0.00060 0.00211 0.00000 0.00194 2.04836 R13 2.29004 0.02192 0.00961 0.00000 0.06842 2.35847 R14 2.32842 0.00111 0.00258 0.00000 -0.00116 2.32727 R15 2.53841 0.00149 0.00021 0.00000 0.00052 2.53893 R16 2.05852 -0.00001 0.00117 0.00000 -0.00058 2.05794 R17 2.80112 0.00071 -0.00345 0.00000 0.00268 2.80380 R18 2.05324 0.00075 0.00311 0.00000 -0.00102 2.05222 R19 2.30343 0.00169 -0.00153 0.00000 0.00273 2.30616 R20 2.09831 0.00045 0.00081 0.00000 -0.00123 2.09707 A1 2.08568 -0.00027 0.00158 0.00000 -0.00123 2.08445 A2 2.10489 0.00041 0.00111 0.00000 0.00075 2.10565 A3 2.09251 -0.00014 -0.00265 0.00000 0.00053 2.09304 A4 2.09452 -0.00050 0.00187 0.00000 0.00120 2.09573 A5 2.09920 0.00034 -0.00004 0.00000 -0.00151 2.09769 A6 2.08946 0.00016 -0.00183 0.00000 0.00031 2.08977 A7 2.13388 -0.00139 -0.00698 0.00000 -0.00343 2.13045 A8 2.08647 0.00092 0.00393 0.00000 0.00326 2.08972 A9 2.06246 0.00048 0.00312 0.00000 0.00031 2.06277 A10 2.02870 0.00081 0.00318 0.00000 -0.00128 2.02742 A11 2.02749 0.00564 0.01855 0.00000 0.01472 2.04221 A12 2.22527 -0.00645 -0.02365 0.00000 -0.01296 2.21232 A13 2.12773 0.00258 0.00676 0.00000 0.01109 2.13882 A14 2.14117 -0.00575 -0.02123 0.00000 -0.00313 2.13803 A15 2.01214 0.00319 0.01505 0.00000 -0.00715 2.00499 A16 2.09469 -0.00121 -0.00634 0.00000 -0.00602 2.08866 A17 2.11558 0.00090 0.00505 0.00000 0.00497 2.12055 A18 2.07273 0.00031 0.00130 0.00000 0.00111 2.07384 A19 2.05626 -0.00045 -0.00625 0.00000 -0.00562 2.05064 A20 2.04574 -0.00269 -0.00433 0.00000 -0.02631 2.01943 A21 2.17988 0.00325 -0.00596 0.00000 0.01361 2.19349 A22 2.22378 -0.00093 -0.01312 0.00000 -0.00071 2.22306 A23 2.02256 -0.00018 0.00942 0.00000 -0.00424 2.01832 A24 2.03207 0.00115 0.00495 0.00000 0.00611 2.03817 A25 2.10388 0.00051 0.00317 0.00000 -0.00227 2.10162 A26 2.13500 -0.00007 -0.00440 0.00000 0.00351 2.13851 A27 2.04425 -0.00045 0.00123 0.00000 -0.00125 2.04301 A28 2.15065 0.00665 0.01458 0.00000 -0.02588 2.12477 A29 1.98880 0.00459 0.00890 0.00000 0.00694 1.99574 A30 2.08316 -0.00123 0.01348 0.00000 -0.01386 2.06929 D1 -0.01806 0.00020 0.00034 0.00000 0.00470 -0.01336 D2 3.12673 0.00017 0.00067 0.00000 0.00552 3.13226 D3 -3.14429 0.00005 -0.00476 0.00000 -0.00038 3.13852 D4 0.00050 0.00002 -0.00442 0.00000 0.00045 0.00095 D5 0.00175 -0.00012 -0.00540 0.00000 -0.00492 -0.00318 D6 -3.11895 -0.00021 -0.00622 0.00000 -0.00840 -3.12735 D7 3.12809 0.00004 -0.00032 0.00000 0.00012 3.12821 D8 0.00739 -0.00006 -0.00114 0.00000 -0.00336 0.00403 D9 -0.00270 0.00009 0.00653 0.00000 0.00221 -0.00049 D10 -3.11429 -0.00008 0.00335 0.00000 -0.00391 -3.11819 D11 3.13571 0.00012 0.00621 0.00000 0.00139 3.13710 D12 0.02413 -0.00006 0.00302 0.00000 -0.00473 0.01939 D13 0.03786 -0.00039 -0.00784 0.00000 -0.00840 0.02947 D14 -3.04541 -0.00019 0.01786 0.00000 -0.01687 -3.06228 D15 -3.13334 -0.00021 -0.00468 0.00000 -0.00232 -3.13566 D16 0.06657 -0.00001 0.02101 0.00000 -0.01079 0.05578 D17 -0.05444 0.00033 0.00226 0.00000 0.00768 -0.04675 D18 3.01343 0.00082 0.01414 0.00000 0.02289 3.03632 D19 3.02117 0.00062 -0.02387 0.00000 0.01823 3.03940 D20 -0.19415 0.00110 -0.01199 0.00000 0.03344 -0.16071 D21 2.41874 0.00136 -0.06639 0.00000 -0.02625 2.39249 D22 -0.61342 0.00091 -0.08281 0.00000 -0.04057 -0.65399 D23 -0.65691 0.00123 -0.03942 0.00000 -0.03634 -0.69325 D24 2.59412 0.00078 -0.05584 0.00000 -0.05066 2.54345 D25 0.03602 -0.00014 0.00405 0.00000 -0.00134 0.03468 D26 -3.12596 -0.00004 0.00490 0.00000 0.00209 -3.12387 D27 -3.03696 -0.00023 -0.00595 0.00000 -0.01556 -3.05252 D28 0.08425 -0.00013 -0.00510 0.00000 -0.01213 0.07212 D29 -0.69808 0.00150 -0.11073 0.00000 0.08015 -0.61793 D30 2.49562 -0.00090 0.00689 0.00000 -0.17129 2.32433 D31 2.37431 0.00196 -0.09974 0.00000 0.09499 2.46929 D32 -0.71518 -0.00044 0.01788 0.00000 -0.15645 -0.87163 D33 -3.06754 0.00070 0.00348 0.00000 -0.00968 -3.07722 D34 0.06336 0.00052 0.01669 0.00000 -0.01046 0.05290 D35 -0.03589 0.00108 0.02016 0.00000 0.00421 -0.03168 D36 3.09501 0.00090 0.03337 0.00000 0.00344 3.09844 D37 0.21923 -0.01508 -0.13414 0.00000 -0.43271 -0.21348 D38 -3.29284 0.01400 0.14021 0.00000 0.39566 -2.89718 D39 3.37098 -0.01491 -0.14671 0.00000 -0.43201 2.93897 D40 -0.14109 0.01417 0.12763 0.00000 0.39636 0.25527 Item Value Threshold Converged? Maximum Force 0.020509 0.000450 NO RMS Force 0.005404 0.000300 NO Maximum Displacement 0.222882 0.001800 NO RMS Displacement 0.061824 0.001200 NO Predicted change in Energy=-8.069553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054075 -0.035213 0.030935 2 6 0 0.134304 -0.005090 1.423122 3 6 0 1.378315 0.040616 2.050339 4 6 0 2.581643 0.057404 1.322093 5 6 0 2.458561 0.062590 -0.079067 6 6 0 1.225287 -0.002993 -0.723202 7 1 0 1.201539 -0.011717 -1.806854 8 7 0 3.615227 0.209813 -0.972403 9 8 0 4.541006 0.958261 -0.597731 10 8 0 3.669836 -0.585544 -1.911077 11 6 0 3.830182 0.002436 2.094910 12 6 0 4.924553 -0.728895 1.825441 13 6 0 6.076780 -0.729005 2.760195 14 8 0 6.167165 0.081663 3.667908 15 1 0 7.008711 -1.158407 2.337579 16 1 0 5.009328 -1.347375 0.936809 17 1 0 3.828693 0.556044 3.032709 18 1 0 1.434986 0.041850 3.135053 19 1 0 -0.771122 -0.020902 2.022838 20 1 0 -0.909784 -0.073741 -0.467078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394821 0.000000 3 C 2.416061 1.393935 0.000000 4 C 2.839764 2.450221 1.406635 0.000000 5 C 2.408987 2.768271 2.387841 1.406564 0.000000 6 C 1.393376 2.407686 2.778102 2.454910 1.392903 7 H 2.166725 3.401732 3.861597 3.420493 2.137961 8 N 3.707901 4.231023 3.764223 2.521158 1.468878 9 O 4.638400 4.942764 4.225750 2.887277 2.325471 10 O 4.141015 4.894262 4.619087 3.471445 2.289875 11 C 4.303532 3.756444 2.452569 1.469394 2.571213 12 C 5.236697 4.861300 3.635730 2.522073 3.214765 13 C 6.648546 6.133909 4.813708 3.860383 4.666855 14 O 7.114148 6.437547 5.054829 4.284788 5.271995 15 H 7.412768 7.030210 5.763811 4.701951 5.294796 16 H 5.205469 5.079773 4.043603 2.831166 3.086489 17 H 4.858803 4.068679 2.689808 2.174852 3.435681 18 H 3.398293 2.150508 1.086194 2.145202 3.373233 19 H 2.156115 1.086143 2.150493 3.426107 3.854326 20 H 1.085600 2.160483 3.403801 3.925353 3.393359 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 N 2.412303 2.563450 0.000000 9 O 3.454526 3.681695 1.248047 0.000000 10 O 2.779611 2.536263 1.231536 2.206161 0.000000 11 C 3.837612 4.704650 3.081821 2.944349 4.052082 12 C 4.550504 5.250595 3.228535 2.977476 3.944164 13 C 6.016488 6.718662 4.568688 4.059696 5.256876 14 O 6.611443 7.391833 5.297292 4.648494 6.148731 15 H 6.644649 7.225958 4.933937 4.380170 5.433906 16 H 4.345339 4.879644 2.830802 2.808932 3.238068 17 H 4.604032 5.535853 4.025713 3.721460 5.076365 18 H 3.864210 4.947708 4.653264 4.941745 5.554422 19 H 3.395100 4.307902 5.316462 6.003736 5.959582 20 H 2.151541 2.501306 4.561960 5.549163 4.829078 11 12 13 14 15 11 C 0.000000 12 C 1.343543 0.000000 13 C 2.454549 1.483709 0.000000 14 O 2.818171 2.365539 1.220367 0.000000 15 H 3.392564 2.188717 1.109724 2.003934 0.000000 16 H 2.133911 1.085988 2.201493 3.292664 2.448550 17 H 1.089013 2.075928 2.603749 2.469204 3.679003 18 H 2.611592 3.806076 4.720274 4.762251 5.756995 19 H 4.601927 5.742903 6.923790 7.131381 7.868849 20 H 5.388586 6.302726 7.723777 8.197894 8.470251 16 17 18 19 20 16 H 0.000000 17 H 3.067523 0.000000 18 H 4.420197 2.450449 0.000000 19 H 6.029311 4.744576 2.471411 0.000000 20 H 6.215217 5.924382 4.299611 2.494335 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 3.104425 -0.888349 0.114808 2 6 0 2.337950 -2.050899 0.034076 3 6 0 0.950848 -1.966929 -0.075246 4 6 0 0.277694 -0.732248 -0.107642 5 6 0 1.087329 0.416962 -0.060419 6 6 0 2.472722 0.352759 0.068976 7 1 0 3.036590 1.277314 0.115802 8 7 0 0.543390 1.772535 -0.215835 9 8 0 -0.409411 1.923743 -1.007623 10 8 0 0.930218 2.601141 0.609064 11 6 0 -1.191065 -0.773129 -0.121573 12 6 0 -2.035137 0.000694 0.581170 13 6 0 -3.499412 -0.227876 0.510126 14 8 0 -3.995229 -0.956623 -0.333905 15 1 0 -4.112279 0.600492 0.922058 16 1 0 -1.691243 0.803474 1.226656 17 1 0 -1.634587 -1.577356 -0.706772 18 1 0 0.357661 -2.875943 -0.115740 19 1 0 2.818335 -3.024692 0.059846 20 1 0 4.185051 -0.943037 0.203037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363549 0.5852836 0.4206007 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 730.5539788539 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= 3.88D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999916 0.002924 -0.003187 -0.012191 Ang= 1.48 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999900 -0.001106 0.000177 -0.014111 Ang= -1.62 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) = -627.447684617 A.U. after 15 cycles NFock= 15 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 0.000137824 -0.000511693 -0.001256512 2 6 0.000657941 -0.000029905 0.000666661 3 6 -0.001239381 -0.000034867 -0.000488286 4 6 0.000786461 0.002372596 0.000265637 5 6 -0.007765399 0.007979120 -0.006311456 6 6 -0.002036987 -0.000249277 0.002205984 7 1 -0.000205729 0.000203830 -0.000031122 8 7 0.031045362 -0.012694494 0.028420189 9 8 -0.021354362 -0.006341033 -0.016364061 10 8 -0.000891278 0.010341944 -0.008564109 11 6 -0.000120933 -0.000660567 0.000132165 12 6 -0.004977550 -0.013214681 0.006599824 13 6 0.012090220 0.043725697 -0.028404335 14 8 -0.003026859 -0.013251042 0.014807927 15 1 -0.002931539 -0.016297381 0.008301790 16 1 -0.000405814 -0.000656655 -0.000880775 17 1 0.000055946 -0.000722480 0.000677820 18 1 -0.000021821 -0.000142707 0.000106223 19 1 0.000192478 0.000114225 0.000105699 20 1 0.000011422 0.000069373 0.000010737 ------------------------------------------------------------------- Cartesian Forces: Max 0.043725697 RMS 0.010738954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024555310 RMS 0.005819698 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 6 8 10 7 ITU= 0 -1 -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74236. Iteration 1 RMS(Cart)= 0.07980171 RMS(Int)= 0.00667856 Iteration 2 RMS(Cart)= 0.00683608 RMS(Int)= 0.00135362 Iteration 3 RMS(Cart)= 0.00003921 RMS(Int)= 0.00135322 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00135322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 0.00041 0.00397 0.00000 0.00398 2.63981 R2 2.63310 -0.00071 -0.00128 0.00000 -0.00127 2.63183 R3 2.05149 -0.00002 0.00003 0.00000 0.00003 2.05152 R4 2.63416 -0.00079 -0.00103 0.00000 -0.00103 2.63312 R5 2.05251 -0.00010 -0.00033 0.00000 -0.00033 2.05218 R6 2.65816 0.00048 0.00114 0.00000 0.00113 2.65929 R7 2.05261 0.00010 0.00077 0.00000 0.00077 2.05338 R8 2.65802 0.00156 0.00182 0.00000 0.00181 2.65983 R9 2.77675 0.00127 0.00726 0.00000 0.00726 2.78401 R10 2.63220 0.00112 -0.00142 0.00000 -0.00142 2.63078 R11 2.77578 0.00393 0.01805 0.00000 0.01805 2.79383 R12 2.04836 0.00003 0.00105 0.00000 0.00105 2.04942 R13 2.35847 -0.02456 -0.03946 0.00000 -0.03946 2.31901 R14 2.32727 -0.00019 0.00390 0.00000 0.00390 2.33117 R15 2.53893 0.00036 -0.00014 0.00000 -0.00014 2.53879 R16 2.05794 0.00022 0.00181 0.00000 0.00181 2.05975 R17 2.80380 0.00143 -0.00606 0.00000 -0.00606 2.79775 R18 2.05222 0.00106 0.00443 0.00000 0.00443 2.05665 R19 2.30616 0.00199 -0.00383 0.00000 -0.00383 2.30233 R20 2.09707 0.00068 0.00187 0.00000 0.00187 2.09895 A1 2.08445 -0.00016 0.00278 0.00000 0.00279 2.08724 A2 2.10565 0.00007 0.00075 0.00000 0.00075 2.10640 A3 2.09304 0.00008 -0.00352 0.00000 -0.00352 2.08952 A4 2.09573 0.00022 0.00131 0.00000 0.00131 2.09703 A5 2.09769 0.00009 0.00108 0.00000 0.00108 2.09877 A6 2.08977 -0.00031 -0.00239 0.00000 -0.00239 2.08738 A7 2.13045 0.00037 -0.00569 0.00000 -0.00571 2.12474 A8 2.08972 -0.00022 0.00222 0.00000 0.00223 2.09196 A9 2.06277 -0.00015 0.00345 0.00000 0.00346 2.06623 A10 2.02742 -0.00015 0.00470 0.00000 0.00475 2.03217 A11 2.04221 0.00019 0.01095 0.00000 0.01105 2.05326 A12 2.21232 -0.00007 -0.01828 0.00000 -0.01820 2.19411 A13 2.13882 -0.00097 -0.00026 0.00000 -0.00028 2.13854 A14 2.13803 -0.00273 -0.02271 0.00000 -0.02270 2.11534 A15 2.00499 0.00372 0.02306 0.00000 0.02307 2.02806 A16 2.08866 0.00070 -0.00300 0.00000 -0.00300 2.08566 A17 2.12055 -0.00055 0.00227 0.00000 0.00226 2.12282 A18 2.07384 -0.00015 0.00071 0.00000 0.00071 2.07455 A19 2.05064 0.00381 -0.00320 0.00000 0.00270 2.05334 A20 2.01943 0.00814 0.01442 0.00000 0.02032 2.03976 A21 2.19349 -0.00655 -0.01713 0.00000 -0.01117 2.18232 A22 2.22306 -0.00006 -0.01494 0.00000 -0.01494 2.20812 A23 2.01832 0.00045 0.01426 0.00000 0.01426 2.03258 A24 2.03817 -0.00036 0.00130 0.00000 0.00130 2.03947 A25 2.10162 0.00098 0.00543 0.00000 0.00544 2.10706 A26 2.13851 -0.00093 -0.00780 0.00000 -0.00778 2.13072 A27 2.04301 -0.00004 0.00238 0.00000 0.00239 2.04540 A28 2.12477 0.01420 0.03641 0.00000 0.04080 2.16557 A29 1.99574 0.00423 0.00535 0.00000 0.00976 2.00549 A30 2.06929 -0.00213 0.02619 0.00000 0.03065 2.09994 D1 -0.01336 -0.00000 -0.00308 0.00000 -0.00307 -0.01643 D2 3.13226 -0.00000 -0.00331 0.00000 -0.00332 3.12894 D3 3.13852 0.00002 -0.00533 0.00000 -0.00531 3.13320 D4 0.00095 0.00002 -0.00555 0.00000 -0.00556 -0.00461 D5 -0.00318 0.00002 -0.00271 0.00000 -0.00269 -0.00587 D6 -3.12735 -0.00006 -0.00110 0.00000 -0.00111 -3.12845 D7 3.12821 0.00000 -0.00046 0.00000 -0.00045 3.12776 D8 0.00403 -0.00008 0.00114 0.00000 0.00114 0.00517 D9 -0.00049 0.00009 0.00606 0.00000 0.00604 0.00555 D10 -3.11819 0.00011 0.00685 0.00000 0.00681 -3.11138 D11 3.13710 0.00009 0.00629 0.00000 0.00629 -3.13980 D12 0.01939 0.00012 0.00708 0.00000 0.00706 0.02645 D13 0.02947 -0.00020 -0.00301 0.00000 -0.00299 0.02648 D14 -3.06228 0.00023 0.03358 0.00000 0.03346 -3.02882 D15 -3.13566 -0.00022 -0.00380 0.00000 -0.00376 -3.13942 D16 0.05578 0.00020 0.03279 0.00000 0.03269 0.08847 D17 -0.04675 0.00026 -0.00304 0.00000 -0.00304 -0.04980 D18 3.03632 0.00084 -0.00032 0.00000 -0.00029 3.03603 D19 3.03940 -0.00020 -0.04168 0.00000 -0.04178 2.99762 D20 -0.16071 0.00038 -0.03896 0.00000 -0.03903 -0.19974 D21 2.39249 0.00082 -0.05882 0.00000 -0.05884 2.33365 D22 -0.65399 0.00040 -0.06755 0.00000 -0.06757 -0.72156 D23 -0.69325 0.00129 -0.01952 0.00000 -0.01950 -0.71275 D24 2.54345 0.00088 -0.02825 0.00000 -0.02822 2.51523 D25 0.03468 -0.00017 0.00577 0.00000 0.00575 0.04043 D26 -3.12387 -0.00009 0.00422 0.00000 0.00422 -3.11964 D27 -3.05252 -0.00052 0.00454 0.00000 0.00451 -3.04800 D28 0.07212 -0.00044 0.00300 0.00000 0.00299 0.07511 D29 -0.61793 -0.01332 -0.19010 0.00000 -0.19047 -0.80840 D30 2.32433 0.01293 0.13528 0.00000 0.13563 2.45997 D31 2.46929 -0.01291 -0.18815 0.00000 -0.18850 2.28079 D32 -0.87163 0.01334 0.13723 0.00000 0.13760 -0.73403 D33 -3.07722 -0.00097 0.01129 0.00000 0.01128 -3.06594 D34 0.05290 -0.00029 0.02745 0.00000 0.02746 0.08035 D35 -0.03168 -0.00051 0.02065 0.00000 0.02064 -0.01104 D36 3.09844 0.00017 0.03680 0.00000 0.03682 3.13526 D37 -0.21348 0.01912 0.16303 0.00000 0.16270 -0.05078 D38 -2.89718 -0.01756 -0.12836 0.00000 -0.12804 -3.02522 D39 2.93897 0.01848 0.14767 0.00000 0.14736 3.08633 D40 0.25527 -0.01819 -0.14371 0.00000 -0.14338 0.11189 Item Value Threshold Converged? Maximum Force 0.024555 0.000450 NO RMS Force 0.005820 0.000300 NO Maximum Displacement 0.322930 0.001800 NO RMS Displacement 0.080681 0.001200 NO Predicted change in Energy=-1.295498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068704 -0.090031 0.035032 2 6 0 0.141397 -0.012897 1.427934 3 6 0 1.379698 0.079359 2.060096 4 6 0 2.583034 0.104598 1.330951 5 6 0 2.467004 0.065016 -0.071221 6 6 0 1.239878 -0.054274 -0.717762 7 1 0 1.221195 -0.099673 -1.801155 8 7 0 3.651494 0.219369 -0.942380 9 8 0 4.433547 1.129148 -0.684258 10 8 0 3.698938 -0.490859 -1.949900 11 6 0 3.844051 0.056911 2.091203 12 6 0 4.907415 -0.720768 1.827791 13 6 0 6.077489 -0.734825 2.734775 14 8 0 6.183709 -0.030217 3.723006 15 1 0 6.946972 -1.320346 2.367552 16 1 0 4.952755 -1.359214 0.947567 17 1 0 3.886445 0.657728 2.999641 18 1 0 1.432285 0.110710 3.144974 19 1 0 -0.765726 -0.027965 2.024782 20 1 0 -0.891000 -0.169975 -0.466112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396929 0.000000 3 C 2.418323 1.393388 0.000000 4 C 2.835339 2.446385 1.407234 0.000000 5 C 2.405655 2.768028 2.392686 1.407521 0.000000 6 C 1.392705 2.410888 2.784583 2.454900 1.392151 7 H 2.167928 3.405952 3.868647 3.421465 2.138185 8 N 3.726587 4.241829 3.767694 2.514520 1.478432 9 O 4.588642 4.918147 4.237868 2.921501 2.318509 10 O 4.156828 4.928925 4.667342 3.516219 2.314324 11 C 4.301474 3.762239 2.464651 1.473235 2.563669 12 C 5.198552 4.834862 3.624769 2.516113 3.190503 13 C 6.618902 6.120964 4.815321 3.858311 4.642085 14 O 7.141290 6.463528 5.084860 4.324924 5.312168 15 H 7.366471 6.993437 5.748760 4.706268 5.285542 16 H 5.128109 5.019212 4.009232 2.811638 3.040611 17 H 4.891135 4.116477 2.738802 2.188460 3.434576 18 H 3.401674 2.151719 1.086604 2.148241 3.378851 19 H 2.158525 1.085969 2.148398 3.422451 3.853884 20 H 1.085618 2.162851 3.405872 3.920936 3.389299 6 7 8 9 10 6 C 0.000000 7 H 1.084504 0.000000 8 N 2.437463 2.597236 0.000000 9 O 3.406044 3.616167 1.227165 0.000000 10 O 2.784914 2.512839 1.233601 2.183100 0.000000 11 C 3.832018 4.696205 3.044026 3.033212 4.080640 12 C 4.513855 5.209916 3.183559 3.155492 3.972937 13 C 5.982110 6.675452 4.507483 4.226905 5.259582 14 O 6.645485 7.426152 5.314154 4.881718 6.210326 15 H 6.610070 7.186980 4.917982 4.650900 5.466093 16 H 4.273365 4.802755 2.785158 3.020658 3.274357 17 H 4.618479 5.543000 3.973272 3.754020 5.084522 18 H 3.871042 4.955099 4.652220 4.970694 5.608684 19 H 3.397748 4.311704 5.327012 5.975805 5.995464 20 H 2.148803 2.499730 4.583958 5.485080 4.834472 11 12 13 14 15 11 C 0.000000 12 C 1.343470 0.000000 13 C 2.455458 1.480503 0.000000 14 O 2.853835 2.386970 1.218341 0.000000 15 H 3.406072 2.193314 1.110716 2.020955 0.000000 16 H 2.131323 1.088331 2.202045 3.314294 2.448422 17 H 1.089972 2.077465 2.609603 2.504785 3.698532 18 H 2.632479 3.808261 4.739315 4.788530 5.750137 19 H 4.611037 5.718681 6.916165 7.153924 7.827736 20 H 5.386283 6.259950 7.689250 8.223123 8.413490 16 17 18 19 20 16 H 0.000000 17 H 3.068563 0.000000 18 H 4.402611 2.518581 0.000000 19 H 5.969392 4.802418 2.470893 0.000000 20 H 6.128805 5.959909 4.303065 2.498082 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 3.069624 -0.940992 0.180439 2 6 0 2.294023 -2.091682 0.019918 3 6 0 0.913996 -1.988473 -0.142570 4 6 0 0.261559 -0.741714 -0.157504 5 6 0 1.081010 0.395849 -0.032746 6 6 0 2.457443 0.309738 0.157261 7 1 0 3.029095 1.224847 0.266527 8 7 0 0.524741 1.758975 -0.167698 9 8 0 -0.228690 1.975665 -1.111795 10 8 0 0.965268 2.619330 0.598785 11 6 0 -1.211350 -0.741355 -0.188456 12 6 0 -2.026804 0.005685 0.574354 13 6 0 -3.495708 -0.165245 0.503699 14 8 0 -4.058051 -0.929836 -0.260190 15 1 0 -4.081578 0.577252 1.086061 16 1 0 -1.646221 0.758700 1.261805 17 1 0 -1.683526 -1.474484 -0.842376 18 1 0 0.311827 -2.887827 -0.238819 19 1 0 2.761759 -3.071748 0.024462 20 1 0 4.144490 -1.011702 0.315453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063572 0.5833179 0.4188279 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 728.9798470354 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 Lowest energy guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.000838 -0.000987 -0.003555 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.002090 0.002210 0.008639 Ang= -1.05 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) = -627.458195669 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000019339 0.000059706 0.000897309 2 6 0.000135744 0.000210646 -0.000659462 3 6 0.000612820 0.001525051 -0.000563455 4 6 -0.000011343 -0.001167411 0.000275244 5 6 0.003263989 -0.002483106 0.002854415 6 6 0.000721950 -0.000184691 -0.000920351 7 1 -0.000266672 0.000033948 0.000428643 8 7 -0.008019486 0.006780624 -0.009872855 9 8 0.002927494 -0.003077782 0.004111546 10 8 0.002015873 -0.001960164 0.004468439 11 6 -0.001383834 0.001465492 -0.000429667 12 6 -0.001054604 -0.003783766 0.000834027 13 6 0.007430305 0.015915472 -0.010419391 14 8 -0.002410797 -0.005587681 0.003911584 15 1 -0.002468984 -0.005326466 0.003641098 16 1 -0.000398682 -0.000743206 0.000833209 17 1 -0.000951196 -0.001500773 0.000655837 18 1 -0.000035520 -0.000106103 -0.000146648 19 1 -0.000071789 -0.000275943 -0.000097280 20 1 -0.000054608 0.000206155 0.000197759 ------------------------------------------------------------------- Cartesian Forces: Max 0.015915472 RMS 0.003754290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006873971 RMS 0.001930242 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 6 9 8 10 7 11 ITU= 0 0 -1 -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00308 0.01285 0.01358 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01773 0.01835 0.02057 0.03242 Eigenvalues --- 0.06998 0.11201 0.15621 0.15946 0.15990 Eigenvalues --- 0.15995 0.16000 0.16034 0.16100 0.20612 Eigenvalues --- 0.21785 0.22019 0.22137 0.22340 0.24013 Eigenvalues --- 0.24495 0.24875 0.25644 0.28178 0.28712 Eigenvalues --- 0.32168 0.32857 0.34698 0.34785 0.34811 Eigenvalues --- 0.34813 0.34813 0.34822 0.34916 0.38364 Eigenvalues --- 0.39065 0.41587 0.41728 0.42499 0.44704 Eigenvalues --- 0.49552 0.64886 0.75358 0.87181 RFO step: Lambda=-3.91385476D-03 EMin= 2.29121614D-03 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.06221364 RMS(Int)= 0.00323056 Iteration 2 RMS(Cart)= 0.00325602 RMS(Int)= 0.00082408 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00082406 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63981 -0.00084 -0.00000 -0.00223 -0.00224 2.63757 R2 2.63183 0.00026 0.00000 0.00103 0.00103 2.63286 R3 2.05152 -0.00006 -0.00000 0.00000 0.00000 2.05152 R4 2.63312 -0.00019 0.00000 -0.00058 -0.00058 2.63254 R5 2.05218 0.00001 0.00000 0.00015 0.00015 2.05233 R6 2.65929 -0.00100 -0.00000 0.00025 0.00026 2.65955 R7 2.05338 -0.00015 -0.00000 -0.00030 -0.00030 2.05308 R8 2.65983 -0.00135 -0.00000 0.00246 0.00247 2.66230 R9 2.78401 -0.00158 -0.00001 -0.00512 -0.00513 2.77888 R10 2.63078 -0.00017 0.00000 0.00174 0.00174 2.63252 R11 2.79383 -0.00152 -0.00002 0.00176 0.00174 2.79557 R12 2.04942 -0.00042 -0.00000 -0.00110 -0.00111 2.04831 R13 2.31901 0.00045 0.00004 0.01005 0.01009 2.32910 R14 2.33117 -0.00244 -0.00000 0.00001 0.00000 2.33117 R15 2.53879 0.00083 0.00000 0.00088 0.00088 2.53967 R16 2.05975 -0.00032 -0.00000 -0.00093 -0.00093 2.05881 R17 2.79775 0.00021 0.00001 0.00292 0.00293 2.80067 R18 2.05665 -0.00025 -0.00000 -0.00139 -0.00140 2.05525 R19 2.30233 -0.00027 0.00000 0.00234 0.00235 2.30468 R20 2.09895 -0.00033 -0.00000 -0.00035 -0.00035 2.09860 A1 2.08724 0.00008 -0.00000 -0.00047 -0.00048 2.08676 A2 2.10640 -0.00025 -0.00000 -0.00104 -0.00104 2.10536 A3 2.08952 0.00017 0.00000 0.00149 0.00150 2.09102 A4 2.09703 0.00001 -0.00000 -0.00092 -0.00092 2.09611 A5 2.09877 -0.00015 -0.00000 -0.00012 -0.00012 2.09864 A6 2.08738 0.00014 0.00000 0.00104 0.00104 2.08842 A7 2.12474 -0.00013 0.00001 0.00302 0.00304 2.12779 A8 2.09196 0.00004 -0.00000 -0.00149 -0.00151 2.09045 A9 2.06623 0.00010 -0.00000 -0.00157 -0.00158 2.06465 A10 2.03217 0.00034 -0.00000 -0.00145 -0.00149 2.03067 A11 2.05326 0.00118 -0.00001 -0.00423 -0.00433 2.04893 A12 2.19411 -0.00147 0.00002 0.00738 0.00733 2.20144 A13 2.13854 0.00023 0.00000 -0.00237 -0.00235 2.13619 A14 2.11534 -0.00067 0.00002 0.00691 0.00692 2.12226 A15 2.02806 0.00044 -0.00002 -0.00456 -0.00459 2.02347 A16 2.08566 -0.00052 0.00000 0.00217 0.00218 2.08784 A17 2.12282 -0.00002 -0.00000 -0.00244 -0.00245 2.12037 A18 2.07455 0.00054 -0.00000 0.00023 0.00023 2.07477 A19 2.05334 -0.00052 0.00002 0.00725 0.00600 2.05934 A20 2.03976 0.00076 0.00000 0.00338 0.00211 2.04187 A21 2.18232 0.00108 0.00004 0.00018 -0.00106 2.18126 A22 2.20812 0.00018 0.00002 0.00937 0.00938 2.21750 A23 2.03258 -0.00034 -0.00002 -0.00742 -0.00744 2.02514 A24 2.03947 0.00019 -0.00000 -0.00242 -0.00243 2.03705 A25 2.10706 -0.00026 -0.00001 -0.00144 -0.00145 2.10560 A26 2.13072 0.00024 0.00001 0.00325 0.00325 2.13397 A27 2.04540 0.00003 -0.00000 -0.00178 -0.00179 2.04361 A28 2.16557 0.00159 -0.00003 0.01143 0.00708 2.17265 A29 2.00549 0.00074 0.00001 0.01407 0.00975 2.01524 A30 2.09994 -0.00035 -0.00001 -0.00032 -0.00466 2.09528 D1 -0.01643 0.00014 0.00000 0.00256 0.00255 -0.01388 D2 3.12894 0.00012 0.00000 0.00311 0.00312 3.13206 D3 3.13320 0.00014 0.00001 0.00534 0.00534 3.13854 D4 -0.00461 0.00012 0.00001 0.00590 0.00591 0.00130 D5 -0.00587 -0.00004 0.00000 -0.00038 -0.00039 -0.00626 D6 -3.12845 -0.00003 0.00000 0.00220 0.00221 -3.12625 D7 3.12776 -0.00004 0.00000 -0.00316 -0.00317 3.12459 D8 0.00517 -0.00004 -0.00000 -0.00057 -0.00057 0.00460 D9 0.00555 -0.00012 -0.00001 -0.00428 -0.00427 0.00127 D10 -3.11138 -0.00015 -0.00001 -0.00225 -0.00223 -3.11361 D11 -3.13980 -0.00010 -0.00001 -0.00483 -0.00484 3.13854 D12 0.02645 -0.00014 -0.00001 -0.00280 -0.00280 0.02366 D13 0.02648 0.00002 0.00000 0.00361 0.00360 0.03007 D14 -3.02882 -0.00057 -0.00004 -0.01689 -0.01685 -3.04566 D15 -3.13942 0.00005 0.00000 0.00160 0.00158 -3.13784 D16 0.08847 -0.00053 -0.00004 -0.01889 -0.01886 0.06960 D17 -0.04980 0.00007 0.00000 -0.00126 -0.00126 -0.05105 D18 3.03603 0.00008 0.00000 -0.00180 -0.00181 3.03421 D19 2.99762 0.00086 0.00004 0.02041 0.02051 3.01813 D20 -0.19974 0.00087 0.00004 0.01987 0.01996 -0.17978 D21 2.33365 0.00166 0.00006 0.11731 0.11739 2.45104 D22 -0.72156 0.00135 0.00007 0.12424 0.12433 -0.59723 D23 -0.71275 0.00090 0.00002 0.09526 0.09527 -0.61748 D24 2.51523 0.00060 0.00003 0.10219 0.10221 2.61744 D25 0.04043 -0.00007 -0.00001 -0.00022 -0.00021 0.04022 D26 -3.11964 -0.00008 -0.00000 -0.00276 -0.00277 -3.12242 D27 -3.04800 -0.00005 -0.00000 -0.00005 -0.00003 -3.04803 D28 0.07511 -0.00006 -0.00000 -0.00259 -0.00259 0.07252 D29 -0.80840 0.00594 0.00020 0.05739 0.05762 -0.75078 D30 2.45997 -0.00480 -0.00014 -0.03032 -0.03048 2.42948 D31 2.28079 0.00595 0.00020 0.05692 0.05714 2.33793 D32 -0.73403 -0.00480 -0.00015 -0.03079 -0.03096 -0.76499 D33 -3.06594 -0.00101 -0.00001 -0.00758 -0.00758 -3.07352 D34 0.08035 -0.00101 -0.00003 -0.01565 -0.01568 0.06468 D35 -0.01104 -0.00073 -0.00002 -0.01475 -0.01477 -0.02581 D36 3.13526 -0.00072 -0.00004 -0.02282 -0.02287 3.11239 D37 -0.05078 0.00687 -0.00018 0.07757 0.07740 0.02661 D38 -3.02522 -0.00657 0.00014 -0.09391 -0.09375 -3.11898 D39 3.08633 0.00687 -0.00016 0.08528 0.08510 -3.11175 D40 0.11189 -0.00658 0.00015 -0.08620 -0.08605 0.02584 Item Value Threshold Converged? Maximum Force 0.006874 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.235734 0.001800 NO RMS Displacement 0.062661 0.001200 NO Predicted change in Energy=-2.140722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057123 -0.065812 0.038242 2 6 0 0.133689 0.008223 1.429913 3 6 0 1.374862 0.079240 2.058504 4 6 0 2.578879 0.080744 1.329781 5 6 0 2.460446 0.044364 -0.073588 6 6 0 1.228238 -0.051335 -0.716358 7 1 0 1.204571 -0.093108 -1.799214 8 7 0 3.641311 0.176851 -0.954771 9 8 0 4.481136 1.033374 -0.671695 10 8 0 3.685711 -0.556835 -1.945483 11 6 0 3.833359 0.033819 2.095618 12 6 0 4.943063 -0.660080 1.790291 13 6 0 6.103517 -0.672828 2.712063 14 8 0 6.135815 -0.102313 3.789493 15 1 0 6.982957 -1.255153 2.364556 16 1 0 5.034224 -1.234469 0.871259 17 1 0 3.829038 0.554350 3.052692 18 1 0 1.429307 0.110348 3.143137 19 1 0 -0.772530 0.006730 2.028465 20 1 0 -0.905433 -0.124315 -0.460388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.416389 1.393082 0.000000 4 C 2.837041 2.448313 1.407372 0.000000 5 C 2.408445 2.770491 2.392807 1.408827 0.000000 6 C 1.393248 2.409992 2.781799 2.455272 1.393072 7 H 2.166477 3.403574 3.865319 3.421922 2.138670 8 N 3.727112 4.244828 3.771757 2.521345 1.479351 9 O 4.613471 4.936394 4.244208 2.920958 2.327887 10 O 4.164483 4.932489 4.666532 3.515528 2.316615 11 C 4.301474 3.759172 2.459197 1.470521 2.567188 12 C 5.224485 4.868940 3.653846 2.519972 3.183343 13 C 6.639026 6.143825 4.832486 3.860266 4.641786 14 O 7.143088 6.450221 5.069118 4.328451 5.334158 15 H 7.402260 7.027243 5.772782 4.717127 5.299660 16 H 5.179886 5.086415 4.065257 2.822898 3.025307 17 H 4.868146 4.072747 2.690190 2.180739 3.450616 18 H 3.399161 2.150393 1.086444 2.147243 3.378597 19 H 2.157446 1.086047 2.148825 3.424262 3.856446 20 H 1.085620 2.161153 3.403821 3.922650 3.392229 6 7 8 9 10 6 C 0.000000 7 H 1.083920 0.000000 8 N 2.435535 2.593003 0.000000 9 O 3.429277 3.643644 1.232506 0.000000 10 O 2.793824 2.528338 1.233603 2.187236 0.000000 11 C 3.834204 4.700676 3.059774 3.012764 4.086706 12 C 4.522586 5.213667 3.151251 3.023663 3.943045 13 C 5.992384 6.684861 4.497787 4.122264 5.248997 14 O 6.662552 7.453247 5.367357 4.891824 6.252963 15 H 6.637620 7.216445 4.922923 4.551405 5.471372 16 H 4.290206 4.806285 2.695630 2.798165 3.195577 17 H 4.619172 5.554099 4.029579 3.811267 5.122209 18 H 3.868109 4.951639 4.657278 4.971778 5.606295 19 H 3.397130 4.309294 5.330162 5.995487 5.998814 20 H 2.150209 2.499109 4.583449 5.513622 4.844707 11 12 13 14 15 11 C 0.000000 12 C 1.343935 0.000000 13 C 2.456210 1.482052 0.000000 14 O 2.861651 2.393860 1.219584 0.000000 15 H 3.413758 2.201150 1.110531 2.019192 0.000000 16 H 2.132999 1.087590 2.201678 3.318338 2.455183 17 H 1.089478 2.075945 2.606770 2.509044 3.700681 18 H 2.623475 3.843206 4.758931 4.755441 5.771812 19 H 4.606458 5.759285 6.943279 7.130100 7.864660 20 H 5.386495 6.289477 7.713021 8.224424 8.454928 16 17 18 19 20 16 H 0.000000 17 H 3.067735 0.000000 18 H 4.468265 2.442136 0.000000 19 H 6.049636 4.745877 2.470084 0.000000 20 H 6.187509 5.934437 4.300171 2.495842 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 3.080486 -0.940926 0.160518 2 6 0 2.302692 -2.091827 0.024289 3 6 0 0.920919 -1.988230 -0.119410 4 6 0 0.265776 -0.742734 -0.134321 5 6 0 1.087438 0.397234 -0.033637 6 6 0 2.467512 0.309974 0.134979 7 1 0 3.042835 1.224298 0.223842 8 7 0 0.537614 1.763631 -0.171948 9 8 0 -0.280680 1.969713 -1.070277 10 8 0 0.970079 2.622056 0.601265 11 6 0 -1.204362 -0.751862 -0.166624 12 6 0 -2.034088 0.070203 0.498150 13 6 0 -3.502185 -0.120388 0.428540 14 8 0 -4.053682 -1.016344 -0.188308 15 1 0 -4.107169 0.620903 0.992242 16 1 0 -1.669966 0.894174 1.107526 17 1 0 -1.665266 -1.564532 -0.727068 18 1 0 0.317771 -2.888377 -0.198840 19 1 0 2.770005 -3.072147 0.033732 20 1 0 4.157633 -1.011785 0.275858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106458 0.5842069 0.4163981 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 729.0462048566 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= 3.90D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003756 -0.000763 -0.001491 Ang= 0.47 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) = -627.460211302 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 0.000032974 -0.000063480 0.000149009 2 6 0.000061214 0.000103379 -0.000099202 3 6 0.000272594 0.000500041 -0.000547358 4 6 0.000570340 0.000348231 0.000689711 5 6 0.000913176 0.000045818 -0.000570909 6 6 0.001174359 0.000119823 0.000000340 7 1 -0.000095941 -0.000003320 -0.000058379 8 7 0.003696182 0.002744351 -0.001578165 9 8 -0.005540492 -0.004813082 -0.000735262 10 8 -0.000881072 0.001707242 0.003075201 11 6 -0.000989796 -0.000023804 -0.000294770 12 6 0.002495746 -0.000100992 0.000226089 13 6 0.000203214 0.000948854 0.001909719 14 8 -0.000929703 -0.000645605 -0.002066004 15 1 -0.000963681 -0.000021855 -0.000805237 16 1 0.000253700 -0.000162552 0.000559397 17 1 -0.000391655 -0.000616366 0.000251899 18 1 0.000047739 -0.000042720 -0.000060035 19 1 0.000016695 -0.000035781 -0.000069620 20 1 0.000054407 0.000011820 0.000023575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540492 RMS 0.001387396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007288844 RMS 0.001078811 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 12 DE= -2.02D-03 DEPred=-2.14D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.7838D-01 9.0033D-01 Trust test= 9.42D-01 RLast= 3.00D-01 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.00315 0.01291 0.01358 Eigenvalues --- 0.01762 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01793 0.01838 0.02058 0.03263 Eigenvalues --- 0.07566 0.11077 0.15605 0.15940 0.15995 Eigenvalues --- 0.15998 0.16001 0.16079 0.16153 0.21486 Eigenvalues --- 0.21797 0.21977 0.22046 0.22333 0.24251 Eigenvalues --- 0.24622 0.24908 0.26695 0.28086 0.28759 Eigenvalues --- 0.32869 0.33727 0.34684 0.34805 0.34811 Eigenvalues --- 0.34813 0.34815 0.34833 0.35127 0.38513 Eigenvalues --- 0.39455 0.41629 0.41680 0.44335 0.46049 Eigenvalues --- 0.57596 0.64656 0.75520 0.85855 RFO step: Lambda=-5.21558121D-04 EMin= 2.11270026D-03 Quartic linear search produced a step of 0.03578. Iteration 1 RMS(Cart)= 0.07337781 RMS(Int)= 0.00340509 Iteration 2 RMS(Cart)= 0.00487469 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00003275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00038 -0.00008 -0.00124 -0.00132 2.63624 R2 2.63286 -0.00024 0.00004 0.00130 0.00133 2.63419 R3 2.05152 -0.00006 0.00000 0.00016 0.00016 2.05169 R4 2.63254 -0.00011 -0.00002 -0.00022 -0.00024 2.63231 R5 2.05233 -0.00005 0.00001 0.00010 0.00011 2.05244 R6 2.65955 -0.00049 0.00001 0.00277 0.00278 2.66233 R7 2.05308 -0.00006 -0.00001 0.00019 0.00018 2.05326 R8 2.66230 0.00013 0.00009 0.00846 0.00855 2.67085 R9 2.77888 -0.00037 -0.00018 -0.00006 -0.00025 2.77863 R10 2.63252 -0.00097 0.00006 0.00174 0.00181 2.63433 R11 2.79557 -0.00266 0.00006 0.00168 0.00174 2.79730 R12 2.04831 0.00006 -0.00004 -0.00021 -0.00025 2.04806 R13 2.32910 -0.00729 0.00036 -0.01763 -0.01727 2.31183 R14 2.33117 -0.00352 0.00000 -0.00072 -0.00072 2.33046 R15 2.53967 0.00091 0.00003 0.00115 0.00118 2.54085 R16 2.05881 -0.00007 -0.00003 -0.00017 -0.00021 2.05861 R17 2.80067 -0.00192 0.00010 -0.00449 -0.00439 2.79628 R18 2.05525 -0.00037 -0.00005 -0.00181 -0.00186 2.05339 R19 2.30468 -0.00215 0.00008 -0.00076 -0.00067 2.30401 R20 2.09860 -0.00050 -0.00001 -0.00069 -0.00071 2.09789 A1 2.08676 -0.00014 -0.00002 -0.00057 -0.00059 2.08616 A2 2.10536 0.00007 -0.00004 -0.00004 -0.00008 2.10528 A3 2.09102 0.00006 0.00005 0.00059 0.00064 2.09166 A4 2.09611 -0.00002 -0.00003 -0.00106 -0.00110 2.09502 A5 2.09864 -0.00004 -0.00000 0.00052 0.00052 2.09916 A6 2.08842 0.00006 0.00004 0.00053 0.00057 2.08899 A7 2.12779 0.00030 0.00011 0.00457 0.00468 2.13246 A8 2.09045 -0.00010 -0.00005 -0.00246 -0.00252 2.08793 A9 2.06465 -0.00020 -0.00006 -0.00217 -0.00223 2.06242 A10 2.03067 -0.00063 -0.00005 -0.00382 -0.00388 2.02680 A11 2.04893 -0.00067 -0.00015 -0.01175 -0.01192 2.03701 A12 2.20144 0.00130 0.00026 0.01595 0.01620 2.21764 A13 2.13619 0.00051 -0.00008 -0.00282 -0.00290 2.13329 A14 2.12226 0.00096 0.00025 0.01035 0.01059 2.13285 A15 2.02347 -0.00147 -0.00016 -0.00781 -0.00798 2.01549 A16 2.08784 -0.00003 0.00008 0.00348 0.00356 2.09140 A17 2.12037 -0.00008 -0.00009 -0.00312 -0.00321 2.11716 A18 2.07477 0.00011 0.00001 -0.00039 -0.00038 2.07439 A19 2.05934 -0.00106 0.00021 -0.00288 -0.00272 2.05663 A20 2.04187 -0.00050 0.00008 -0.00305 -0.00302 2.03884 A21 2.18126 0.00156 -0.00004 0.00602 0.00594 2.18720 A22 2.21750 0.00185 0.00034 0.01651 0.01683 2.23434 A23 2.02514 -0.00108 -0.00027 -0.00866 -0.00893 2.01621 A24 2.03705 -0.00077 -0.00009 -0.00840 -0.00850 2.02855 A25 2.10560 -0.00089 -0.00005 -0.00404 -0.00411 2.10149 A26 2.13397 0.00089 0.00012 0.00580 0.00589 2.13986 A27 2.04361 0.00001 -0.00006 -0.00178 -0.00187 2.04174 A28 2.17265 -0.00066 0.00025 -0.00031 -0.00021 2.17244 A29 2.01524 -0.00088 0.00035 -0.00779 -0.00760 2.00764 A30 2.09528 0.00154 -0.00017 0.00814 0.00782 2.10310 D1 -0.01388 -0.00003 0.00009 -0.00202 -0.00194 -0.01582 D2 3.13206 -0.00002 0.00011 -0.00090 -0.00078 3.13127 D3 3.13854 0.00000 0.00019 0.00053 0.00071 3.13925 D4 0.00130 0.00002 0.00021 0.00165 0.00186 0.00316 D5 -0.00626 0.00004 -0.00001 0.00166 0.00163 -0.00463 D6 -3.12625 0.00003 0.00008 0.00329 0.00337 -3.12288 D7 3.12459 0.00000 -0.00011 -0.00087 -0.00100 3.12359 D8 0.00460 -0.00000 -0.00002 0.00076 0.00074 0.00534 D9 0.00127 -0.00002 -0.00015 -0.00170 -0.00184 -0.00056 D10 -3.11361 -0.00000 -0.00008 0.00152 0.00147 -3.11215 D11 3.13854 -0.00004 -0.00017 -0.00281 -0.00298 3.13556 D12 0.02366 -0.00002 -0.00010 0.00041 0.00032 0.02397 D13 0.03007 0.00005 0.00013 0.00536 0.00548 0.03555 D14 -3.04566 -0.00011 -0.00060 -0.00107 -0.00161 -3.04728 D15 -3.13784 0.00003 0.00006 0.00218 0.00222 -3.13563 D16 0.06960 -0.00013 -0.00067 -0.00425 -0.00488 0.06473 D17 -0.05105 -0.00005 -0.00005 -0.00555 -0.00559 -0.05664 D18 3.03421 -0.00011 -0.00006 -0.01185 -0.01195 3.02227 D19 3.01813 0.00003 0.00073 0.00023 0.00103 3.01916 D20 -0.17978 -0.00003 0.00071 -0.00607 -0.00533 -0.18511 D21 2.45104 0.00038 0.00420 0.14420 0.14841 2.59945 D22 -0.59723 0.00048 0.00445 0.15217 0.15663 -0.44060 D23 -0.61748 0.00030 0.00341 0.13806 0.14146 -0.47602 D24 2.61744 0.00039 0.00366 0.14603 0.14968 2.76712 D25 0.04022 0.00002 -0.00001 0.00231 0.00232 0.04254 D26 -3.12242 0.00002 -0.00010 0.00068 0.00059 -3.12183 D27 -3.04803 0.00000 -0.00000 0.00773 0.00773 -3.04031 D28 0.07252 0.00001 -0.00009 0.00610 0.00599 0.07851 D29 -0.75078 0.00005 0.00206 -0.00129 0.00079 -0.74999 D30 2.42948 -0.00001 -0.00109 -0.00401 -0.00509 2.42439 D31 2.33793 0.00005 0.00204 -0.00710 -0.00506 2.33287 D32 -0.76499 -0.00001 -0.00111 -0.00982 -0.01094 -0.77593 D33 -3.07352 -0.00007 -0.00027 0.00070 0.00045 -3.07307 D34 0.06468 -0.00018 -0.00056 -0.01062 -0.01120 0.05348 D35 -0.02581 -0.00017 -0.00053 -0.00731 -0.00783 -0.03363 D36 3.11239 -0.00029 -0.00082 -0.01864 -0.01947 3.09292 D37 0.02661 -0.00010 0.00277 -0.02414 -0.02136 0.00525 D38 -3.11898 -0.00006 -0.00335 -0.01427 -0.01761 -3.13658 D39 -3.11175 0.00001 0.00304 -0.01340 -0.01037 -3.12212 D40 0.02584 0.00004 -0.00308 -0.00352 -0.00662 0.01922 Item Value Threshold Converged? Maximum Force 0.007289 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.318339 0.001800 NO RMS Displacement 0.074463 0.001200 NO Predicted change in Energy=-2.855933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050478 -0.038779 0.041341 2 6 0 0.132258 0.043643 1.431541 3 6 0 1.376929 0.089219 2.055275 4 6 0 2.582688 0.054280 1.327428 5 6 0 2.459197 0.015056 -0.079971 6 6 0 1.220694 -0.055808 -0.715897 7 1 0 1.190408 -0.101854 -1.798281 8 7 0 3.630793 0.124773 -0.978037 9 8 0 4.480232 0.963055 -0.709035 10 8 0 3.649511 -0.619022 -1.961531 11 6 0 3.825487 -0.014631 2.110210 12 6 0 4.985972 -0.603181 1.771501 13 6 0 6.112084 -0.645620 2.730496 14 8 0 6.078496 -0.176793 3.855479 15 1 0 7.028628 -1.148299 2.356719 16 1 0 5.142652 -1.076140 0.805853 17 1 0 3.765995 0.385892 3.121528 18 1 0 1.433316 0.125607 3.139741 19 1 0 -0.771953 0.067431 2.032759 20 1 0 -0.914580 -0.077036 -0.454601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395040 0.000000 3 C 2.414909 1.392957 0.000000 4 C 2.841614 2.452664 1.408842 0.000000 5 C 2.412373 2.774911 2.395011 1.413351 0.000000 6 C 1.393953 2.409580 2.779359 2.458114 1.394028 7 H 2.165093 3.401852 3.862796 3.425329 2.139178 8 N 3.726196 4.248812 3.779173 2.533508 1.480270 9 O 4.603201 4.932775 4.246821 2.928093 2.319269 10 O 4.159473 4.931849 4.669150 3.522598 2.314988 11 C 4.304823 3.755520 2.451375 1.470390 2.581574 12 C 5.260333 4.908410 3.685802 2.530855 3.192923 13 C 6.659045 6.157978 4.839174 3.862006 4.656050 14 O 7.134683 6.425093 5.041451 4.320314 5.350131 15 H 7.435495 7.059504 5.793446 4.719323 5.307594 16 H 5.252697 5.171986 4.135188 2.846630 3.029245 17 H 4.844891 4.022094 2.632973 2.174621 3.477763 18 H 3.396961 2.148818 1.086540 2.147236 3.381005 19 H 2.157178 1.086105 2.149110 3.428014 3.860919 20 H 1.085706 2.160547 3.402665 3.927309 3.395762 6 7 8 9 10 6 C 0.000000 7 H 1.083786 0.000000 8 N 2.431030 2.584500 0.000000 9 O 3.415072 3.625387 1.223366 0.000000 10 O 2.787107 2.518195 1.233224 2.182157 0.000000 11 C 3.843634 4.714610 3.097517 3.054947 4.120112 12 C 4.545776 5.234594 3.150617 2.976899 3.965085 13 C 6.012586 6.710320 4.528082 4.132934 5.299064 14 O 6.671608 7.474224 5.426331 4.968751 6.319267 15 H 6.660825 7.241815 4.928143 4.511206 5.508706 16 H 4.328805 4.832285 2.628721 2.625262 3.177552 17 H 4.625958 5.574591 4.110097 3.939094 5.182751 18 H 3.865755 4.949222 4.667441 4.979768 5.611503 19 H 3.397196 4.307712 5.334074 5.992080 5.997909 20 H 2.151307 2.497411 4.579861 5.500047 4.836891 11 12 13 14 15 11 C 0.000000 12 C 1.344559 0.000000 13 C 2.451821 1.479730 0.000000 14 O 2.854524 2.391314 1.219227 0.000000 15 H 3.406769 2.193645 1.110157 2.023081 0.000000 16 H 2.136134 1.086606 2.197588 3.314340 2.442805 17 H 1.089368 2.071034 2.592500 2.490574 3.685573 18 H 2.608081 3.876155 4.759532 4.709716 5.791673 19 H 4.598825 5.802729 6.955950 7.092997 7.901392 20 H 5.389841 6.328417 7.735769 8.215221 8.493860 16 17 18 19 20 16 H 0.000000 17 H 3.065138 0.000000 18 H 4.544271 2.347227 0.000000 19 H 6.147812 4.677585 2.468198 0.000000 20 H 6.267137 5.908535 4.298019 2.495631 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 3.067783 -0.983786 0.143576 2 6 0 2.271474 -2.121766 0.013078 3 6 0 0.889946 -1.995374 -0.112355 4 6 0 0.248146 -0.741210 -0.112493 5 6 0 1.091389 0.389460 -0.022559 6 6 0 2.472639 0.276640 0.128211 7 1 0 3.065356 1.180283 0.210107 8 7 0 0.576521 1.770478 -0.160041 9 8 0 -0.237203 1.991156 -1.046484 10 8 0 1.035289 2.614811 0.612923 11 6 0 -1.222122 -0.751130 -0.128605 12 6 0 -2.062326 0.147625 0.413736 13 6 0 -3.524822 -0.073506 0.371217 14 8 0 -4.061339 -1.046344 -0.131028 15 1 0 -4.134668 0.726558 0.840721 16 1 0 -1.714332 1.049977 0.909090 17 1 0 -1.680787 -1.641158 -0.557791 18 1 0 0.273433 -2.887040 -0.185937 19 1 0 2.723469 -3.109352 0.013825 20 1 0 4.145273 -1.071313 0.244139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2050712 0.5837257 0.4130243 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 728.6734800674 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 0.001574 0.000500 0.005978 Ang= 0.71 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) = -627.460431613 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 0.000167865 0.000056634 0.000107222 2 6 0.000105708 0.000054107 -0.000067415 3 6 0.000450710 -0.000489387 -0.000875614 4 6 0.000939683 0.001152675 0.000379229 5 6 -0.001294291 0.000209708 0.000607598 6 6 0.001727696 0.000277816 0.000787269 7 1 0.000090238 -0.000053388 -0.000125850 8 7 -0.004559290 -0.005225341 -0.000981791 9 8 0.002991301 0.003375079 0.000608771 10 8 -0.000175684 0.001577127 0.001626605 11 6 -0.002251660 -0.000702578 -0.001893888 12 6 0.001439344 -0.000813466 -0.000012184 13 6 -0.000123810 0.000575196 0.000780413 14 8 -0.000038898 -0.000521500 -0.001116598 15 1 -0.000148696 0.000019146 0.000139608 16 1 0.000624764 0.000185870 0.000594259 17 1 -0.000285100 0.000350087 -0.000283049 18 1 0.000095379 -0.000015710 -0.000158388 19 1 0.000083984 0.000072305 -0.000071359 20 1 0.000160758 -0.000084380 -0.000044838 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225341 RMS 0.001290365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004523621 RMS 0.000872994 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 Update second derivatives using D2CorX and points 9 8 11 12 13 DE= -2.20D-04 DEPred=-2.86D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 3.0000D-01 9.1375D-01 Trust test= 7.71D-01 RLast= 3.05D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00454 0.01305 0.01360 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01799 0.01839 0.02055 0.03244 Eigenvalues --- 0.07057 0.10821 0.15731 0.15906 0.15984 Eigenvalues --- 0.15994 0.16000 0.16039 0.16146 0.20436 Eigenvalues --- 0.21705 0.21887 0.22000 0.22652 0.24022 Eigenvalues --- 0.24881 0.25092 0.27338 0.28434 0.28702 Eigenvalues --- 0.32046 0.33983 0.34638 0.34805 0.34811 Eigenvalues --- 0.34813 0.34814 0.34828 0.35319 0.38148 Eigenvalues --- 0.39176 0.41573 0.41697 0.43939 0.45913 Eigenvalues --- 0.63464 0.67385 0.75557 0.83523 RFO step: Lambda=-2.10366050D-04 EMin= 1.90444748D-03 Quartic linear search produced a step of -0.14048. Iteration 1 RMS(Cart)= 0.02346548 RMS(Int)= 0.00037071 Iteration 2 RMS(Cart)= 0.00051098 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 -0.00047 0.00019 -0.00153 -0.00134 2.63490 R2 2.63419 -0.00057 -0.00019 -0.00097 -0.00116 2.63303 R3 2.05169 -0.00012 -0.00002 -0.00040 -0.00042 2.05127 R4 2.63231 -0.00025 0.00003 -0.00060 -0.00057 2.63174 R5 2.05244 -0.00011 -0.00002 -0.00032 -0.00034 2.05211 R6 2.66233 -0.00093 -0.00039 -0.00282 -0.00321 2.65911 R7 2.05326 -0.00015 -0.00003 -0.00056 -0.00058 2.05268 R8 2.67085 -0.00203 -0.00120 -0.00557 -0.00677 2.66407 R9 2.77863 -0.00157 0.00003 -0.00811 -0.00808 2.77056 R10 2.63433 -0.00211 -0.00025 -0.00590 -0.00615 2.62818 R11 2.79730 -0.00216 -0.00024 -0.01060 -0.01085 2.78646 R12 2.04806 0.00013 0.00004 0.00010 0.00013 2.04819 R13 2.31183 0.00452 0.00243 0.00409 0.00651 2.31834 R14 2.33046 -0.00225 0.00010 -0.00486 -0.00476 2.32569 R15 2.54085 0.00166 -0.00017 0.00354 0.00338 2.54423 R16 2.05861 -0.00012 0.00003 -0.00070 -0.00067 2.05794 R17 2.79628 -0.00037 0.00062 -0.00401 -0.00339 2.79289 R18 2.05339 -0.00052 0.00026 -0.00189 -0.00163 2.05176 R19 2.30401 -0.00123 0.00009 -0.00240 -0.00231 2.30170 R20 2.09789 -0.00018 0.00010 -0.00132 -0.00122 2.09667 A1 2.08616 -0.00040 0.00008 -0.00154 -0.00146 2.08471 A2 2.10528 0.00032 0.00001 0.00103 0.00104 2.10632 A3 2.09166 0.00008 -0.00009 0.00053 0.00044 2.09210 A4 2.09502 -0.00029 0.00015 -0.00092 -0.00077 2.09424 A5 2.09916 0.00014 -0.00007 0.00006 -0.00001 2.09916 A6 2.08899 0.00015 -0.00008 0.00085 0.00077 2.08977 A7 2.13246 0.00023 -0.00066 0.00204 0.00138 2.13384 A8 2.08793 -0.00001 0.00035 -0.00030 0.00006 2.08798 A9 2.06242 -0.00022 0.00031 -0.00169 -0.00138 2.06104 A10 2.02680 -0.00058 0.00054 -0.00345 -0.00290 2.02389 A11 2.03701 -0.00035 0.00167 -0.00068 0.00100 2.03801 A12 2.21764 0.00092 -0.00228 0.00409 0.00182 2.21946 A13 2.13329 0.00108 0.00041 0.00451 0.00492 2.13821 A14 2.13285 -0.00003 -0.00149 0.00022 -0.00127 2.13158 A15 2.01549 -0.00105 0.00112 -0.00473 -0.00361 2.01188 A16 2.09140 -0.00004 -0.00050 -0.00053 -0.00102 2.09038 A17 2.11716 0.00012 0.00045 -0.00009 0.00036 2.11752 A18 2.07439 -0.00007 0.00005 0.00064 0.00069 2.07508 A19 2.05663 0.00022 0.00038 -0.00180 -0.00142 2.05520 A20 2.03884 -0.00012 0.00042 -0.00085 -0.00042 2.03842 A21 2.18720 -0.00013 -0.00083 0.00281 0.00197 2.18917 A22 2.23434 0.00302 -0.00236 0.01827 0.01589 2.25023 A23 2.01621 -0.00192 0.00125 -0.01235 -0.01110 2.00511 A24 2.02855 -0.00108 0.00119 -0.00545 -0.00426 2.02429 A25 2.10149 -0.00078 0.00058 -0.00549 -0.00491 2.09658 A26 2.13986 0.00111 -0.00083 0.00856 0.00773 2.14760 A27 2.04174 -0.00033 0.00026 -0.00311 -0.00284 2.03890 A28 2.17244 -0.00012 0.00003 -0.00116 -0.00116 2.17128 A29 2.00764 0.00012 0.00107 -0.00044 0.00060 2.00824 A30 2.10310 -0.00000 -0.00110 0.00160 0.00048 2.10358 D1 -0.01582 -0.00002 0.00027 -0.00057 -0.00029 -0.01611 D2 3.13127 -0.00002 0.00011 0.00090 0.00101 3.13229 D3 3.13925 -0.00005 -0.00010 -0.00179 -0.00189 3.13736 D4 0.00316 -0.00005 -0.00026 -0.00032 -0.00058 0.00257 D5 -0.00463 0.00001 -0.00023 -0.00058 -0.00081 -0.00544 D6 -3.12288 -0.00002 -0.00047 -0.00169 -0.00217 -3.12505 D7 3.12359 0.00004 0.00014 0.00063 0.00078 3.12437 D8 0.00534 0.00001 -0.00010 -0.00048 -0.00058 0.00476 D9 -0.00056 0.00006 0.00026 0.00309 0.00335 0.00279 D10 -3.11215 0.00001 -0.00021 0.00120 0.00099 -3.11116 D11 3.13556 0.00006 0.00042 0.00163 0.00205 3.13761 D12 0.02397 0.00000 -0.00004 -0.00026 -0.00031 0.02367 D13 0.03555 -0.00010 -0.00077 -0.00425 -0.00501 0.03054 D14 -3.04728 -0.00003 0.00023 -0.00387 -0.00365 -3.05093 D15 -3.13563 -0.00004 -0.00031 -0.00236 -0.00266 -3.13829 D16 0.06473 0.00003 0.00068 -0.00198 -0.00131 0.06342 D17 -0.05664 0.00004 0.00079 0.00290 0.00368 -0.05296 D18 3.02227 0.00003 0.00168 0.00257 0.00426 3.02652 D19 3.01916 -0.00009 -0.00014 0.00226 0.00211 3.02127 D20 -0.18511 -0.00011 0.00075 0.00193 0.00268 -0.18244 D21 2.59945 -0.00015 -0.02085 0.04685 0.02599 2.62544 D22 -0.44060 -0.00030 -0.02200 0.04160 0.01961 -0.42100 D23 -0.47602 -0.00001 -0.01987 0.04758 0.02771 -0.44831 D24 2.76712 -0.00015 -0.02103 0.04234 0.02132 2.78844 D25 0.04254 0.00000 -0.00033 -0.00052 -0.00086 0.04168 D26 -3.12183 0.00004 -0.00008 0.00055 0.00046 -3.12136 D27 -3.04031 -0.00001 -0.00109 -0.00036 -0.00144 -3.04175 D28 0.07851 0.00003 -0.00084 0.00071 -0.00013 0.07839 D29 -0.74999 -0.00051 -0.00011 -0.05170 -0.05181 -0.80180 D30 2.42439 0.00029 0.00071 -0.05680 -0.05609 2.36831 D31 2.33287 -0.00045 0.00071 -0.05170 -0.05099 2.28187 D32 -0.77593 0.00035 0.00154 -0.05681 -0.05527 -0.83120 D33 -3.07307 0.00001 -0.00006 -0.00483 -0.00490 -3.07797 D34 0.05348 0.00005 0.00157 -0.00792 -0.00635 0.04713 D35 -0.03363 0.00011 0.00110 0.00011 0.00122 -0.03241 D36 3.09292 0.00015 0.00274 -0.00297 -0.00023 3.09269 D37 0.00525 0.00010 0.00300 -0.00509 -0.00209 0.00316 D38 -3.13658 -0.00005 0.00247 -0.01853 -0.01605 3.13055 D39 -3.12212 0.00004 0.00146 -0.00228 -0.00082 -3.12295 D40 0.01922 -0.00010 0.00093 -0.01571 -0.01478 0.00444 Item Value Threshold Converged? Maximum Force 0.004524 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.092196 0.001800 NO RMS Displacement 0.023481 0.001200 NO Predicted change in Energy=-1.132777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049469 -0.024376 0.042860 2 6 0 0.134966 0.050709 1.432539 3 6 0 1.381562 0.082752 2.052591 4 6 0 2.584369 0.045164 1.323281 5 6 0 2.454374 0.011505 -0.080075 6 6 0 1.218416 -0.047217 -0.715061 7 1 0 1.187324 -0.089839 -1.797632 8 7 0 3.619318 0.113652 -0.978245 9 8 0 4.450566 0.983648 -0.739076 10 8 0 3.657585 -0.667810 -1.928236 11 6 0 3.825370 -0.033382 2.099969 12 6 0 5.000323 -0.597507 1.762485 13 6 0 6.111907 -0.634871 2.735766 14 8 0 6.053128 -0.182991 3.865319 15 1 0 7.037190 -1.128653 2.373769 16 1 0 5.181683 -1.053490 0.793964 17 1 0 3.753982 0.347824 3.117584 18 1 0 1.441539 0.112563 3.136757 19 1 0 -0.767533 0.078048 2.035853 20 1 0 -0.916253 -0.053935 -0.451892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394330 0.000000 3 C 2.413497 1.392657 0.000000 4 C 2.840780 2.451845 1.407142 0.000000 5 C 2.408312 2.769331 2.388360 1.409766 0.000000 6 C 1.393342 2.407413 2.775501 2.455443 1.390772 7 H 2.164812 3.400179 3.858981 3.421997 2.136747 8 N 3.715579 4.237518 3.767555 2.524447 1.474530 9 O 4.582269 4.920436 4.245444 2.935431 2.316059 10 O 4.161457 4.921374 4.646569 3.497497 2.307571 11 C 4.299908 3.751216 2.447024 1.466117 2.575702 12 C 5.272243 4.919426 3.693555 2.538260 3.201216 13 C 6.661651 6.155668 4.832998 3.860192 4.660935 14 O 7.119008 6.402943 5.017980 4.306541 5.343687 15 H 7.448544 7.065232 5.792821 4.723239 5.321984 16 H 5.287991 5.205419 4.161262 2.869365 3.055548 17 H 4.828652 4.003116 2.613972 2.163128 3.468014 18 H 3.395410 2.148329 1.086233 2.144598 3.374027 19 H 2.156387 1.085928 2.149166 3.426965 3.855161 20 H 1.085483 2.160346 3.401628 3.926247 3.391704 6 7 8 9 10 6 C 0.000000 7 H 1.083857 0.000000 8 N 2.420636 2.574374 0.000000 9 O 3.392647 3.594672 1.226812 0.000000 10 O 2.794007 2.540334 1.230703 2.184087 0.000000 11 C 3.836769 4.706780 3.088605 3.079837 4.081310 12 C 4.554544 5.241291 3.150321 3.009999 3.928016 13 C 6.016627 6.715674 4.535104 4.177821 5.270456 14 O 6.661287 7.466843 5.428769 5.012953 6.288001 15 H 6.675965 7.259522 4.945823 4.565331 5.490115 16 H 4.358580 4.857972 2.635133 2.652296 3.143564 17 H 4.612409 5.562251 4.104728 3.970306 5.147923 18 H 3.861581 4.945077 4.655746 4.983484 5.583368 19 H 3.395174 4.306421 5.322642 5.979038 5.987652 20 H 2.150840 2.497467 4.569085 5.473737 4.845248 11 12 13 14 15 11 C 0.000000 12 C 1.346346 0.000000 13 C 2.448321 1.477935 0.000000 14 O 2.846357 2.387914 1.218006 0.000000 15 H 3.404463 2.191942 1.109510 2.021726 0.000000 16 H 2.141461 1.085746 2.193435 3.309140 2.438102 17 H 1.089016 2.069617 2.582883 2.475266 3.675962 18 H 2.603629 3.880435 4.746766 4.678131 5.782221 19 H 4.594702 5.813714 6.951606 7.066577 7.904683 20 H 5.384739 6.340727 7.739101 8.199222 8.508621 16 17 18 19 20 16 H 0.000000 17 H 3.066142 0.000000 18 H 4.564760 2.324459 0.000000 19 H 6.181896 4.656933 2.468437 0.000000 20 H 6.303657 5.891831 4.297128 2.495679 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 3.064178 -0.987984 0.133770 2 6 0 2.263053 -2.122694 0.012167 3 6 0 0.881429 -1.990397 -0.102326 4 6 0 0.244642 -0.735587 -0.104017 5 6 0 1.093155 0.387172 -0.021078 6 6 0 2.472055 0.273206 0.119958 7 1 0 3.066989 1.175901 0.197033 8 7 0 0.585840 1.765173 -0.155186 9 8 0 -0.193072 2.000385 -1.073358 10 8 0 1.008150 2.592807 0.651848 11 6 0 -1.221445 -0.739101 -0.112598 12 6 0 -2.072625 0.168944 0.400817 13 6 0 -3.530306 -0.069909 0.351751 14 8 0 -4.049546 -1.060449 -0.130700 15 1 0 -4.152794 0.726932 0.808439 16 1 0 -1.742462 1.087552 0.876206 17 1 0 -1.675146 -1.641192 -0.520451 18 1 0 0.260416 -2.879168 -0.168136 19 1 0 2.711208 -3.111833 0.012593 20 1 0 4.141823 -1.078237 0.227634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059274 0.5846202 0.4142898 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 729.2779328335 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= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000450 0.001321 0.000649 Ang= -0.18 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) = -627.460504252 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.000368483 0.000043536 -0.000049131 2 6 -0.000130544 -0.000056640 0.000276702 3 6 -0.000628926 -0.000210255 0.000465186 4 6 0.000351305 0.000303139 0.000318187 5 6 -0.000481456 0.000694474 -0.000402766 6 6 -0.000320287 -0.000056194 -0.000325618 7 1 -0.000021869 -0.000044183 -0.000149696 8 7 0.000312488 -0.001694143 0.001269185 9 8 0.000473313 0.000601174 -0.000171843 10 8 0.000294985 0.000285546 -0.001094412 11 6 0.000237499 -0.000541366 -0.000681459 12 6 -0.000584282 0.000474441 -0.000508409 13 6 -0.000392239 -0.001373234 0.000380848 14 8 0.000459701 0.000699193 0.000906545 15 1 0.000432653 0.000337725 -0.000219332 16 1 0.000064867 0.000198902 -0.000276728 17 1 0.000336388 0.000298575 0.000164842 18 1 -0.000070536 0.000011448 0.000107882 19 1 0.000046481 0.000063933 0.000052509 20 1 -0.000011059 -0.000036073 -0.000062494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694143 RMS 0.000499302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087941 RMS 0.000387797 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 12 13 14 DE= -7.26D-05 DEPred=-1.13D-04 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7193D-01 Trust test= 6.41D-01 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00227 0.00247 0.00402 0.01302 0.01363 Eigenvalues --- 0.01759 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01801 0.01835 0.02025 0.03347 Eigenvalues --- 0.07828 0.11760 0.15355 0.15784 0.15961 Eigenvalues --- 0.15995 0.16001 0.16079 0.16162 0.17970 Eigenvalues --- 0.21688 0.21808 0.21997 0.22560 0.24008 Eigenvalues --- 0.24774 0.24949 0.27880 0.28340 0.28937 Eigenvalues --- 0.32530 0.34547 0.34782 0.34807 0.34813 Eigenvalues --- 0.34814 0.34828 0.34840 0.36666 0.38158 Eigenvalues --- 0.39147 0.41561 0.41810 0.44992 0.48200 Eigenvalues --- 0.62983 0.65590 0.76016 0.85994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-8.03216361D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54983 0.45017 Iteration 1 RMS(Cart)= 0.01870027 RMS(Int)= 0.00025771 Iteration 2 RMS(Cart)= 0.00028387 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 0.00052 0.00060 -0.00040 0.00020 2.63511 R2 2.63303 0.00052 0.00052 0.00050 0.00102 2.63405 R3 2.05127 0.00004 0.00019 -0.00011 0.00008 2.05135 R4 2.63174 0.00018 0.00025 -0.00017 0.00009 2.63183 R5 2.05211 -0.00001 0.00015 -0.00017 -0.00002 2.05208 R6 2.65911 0.00088 0.00145 0.00065 0.00209 2.66121 R7 2.05268 0.00010 0.00026 -0.00007 0.00019 2.05287 R8 2.66407 0.00048 0.00305 0.00031 0.00336 2.66743 R9 2.77056 0.00034 0.00364 -0.00284 0.00080 2.77136 R10 2.62818 0.00066 0.00277 -0.00143 0.00134 2.62951 R11 2.78646 0.00080 0.00488 -0.00201 0.00288 2.78933 R12 2.04819 0.00015 -0.00006 0.00024 0.00018 2.04837 R13 2.31834 0.00071 -0.00293 0.00216 -0.00077 2.31756 R14 2.32569 0.00067 0.00214 -0.00188 0.00026 2.32595 R15 2.54423 -0.00023 -0.00152 0.00179 0.00027 2.54450 R16 2.05794 0.00024 0.00030 0.00011 0.00041 2.05835 R17 2.79289 0.00109 0.00153 0.00061 0.00214 2.79503 R18 2.05176 0.00017 0.00073 -0.00118 -0.00044 2.05132 R19 2.30170 0.00108 0.00104 -0.00024 0.00080 2.30250 R20 2.09667 0.00028 0.00055 -0.00010 0.00045 2.09712 A1 2.08471 0.00011 0.00066 -0.00063 0.00003 2.08474 A2 2.10632 0.00000 -0.00047 0.00082 0.00035 2.10667 A3 2.09210 -0.00011 -0.00020 -0.00017 -0.00037 2.09174 A4 2.09424 0.00010 0.00035 -0.00055 -0.00020 2.09405 A5 2.09916 0.00003 0.00000 0.00047 0.00047 2.09963 A6 2.08977 -0.00012 -0.00035 0.00008 -0.00027 2.08949 A7 2.13384 -0.00012 -0.00062 0.00190 0.00128 2.13512 A8 2.08798 -0.00002 -0.00003 -0.00096 -0.00098 2.08700 A9 2.06104 0.00014 0.00062 -0.00087 -0.00025 2.06079 A10 2.02389 0.00006 0.00131 -0.00241 -0.00110 2.02279 A11 2.03801 0.00059 -0.00045 -0.00276 -0.00321 2.03480 A12 2.21946 -0.00066 -0.00082 0.00502 0.00420 2.22366 A13 2.13821 -0.00002 -0.00221 0.00134 -0.00088 2.13733 A14 2.13158 -0.00090 0.00057 0.00064 0.00121 2.13278 A15 2.01188 0.00093 0.00163 -0.00182 -0.00019 2.01168 A16 2.09038 -0.00012 0.00046 0.00046 0.00092 2.09129 A17 2.11752 0.00005 -0.00016 -0.00066 -0.00082 2.11670 A18 2.07508 0.00008 -0.00031 0.00024 -0.00007 2.07501 A19 2.05520 -0.00022 0.00064 -0.00100 -0.00037 2.05484 A20 2.03842 0.00090 0.00019 0.00295 0.00314 2.04156 A21 2.18917 -0.00071 -0.00089 -0.00205 -0.00294 2.18623 A22 2.25023 0.00030 -0.00716 0.01482 0.00766 2.25789 A23 2.00511 0.00012 0.00500 -0.00781 -0.00281 2.00230 A24 2.02429 -0.00040 0.00192 -0.00639 -0.00448 2.01982 A25 2.09658 0.00004 0.00221 -0.00342 -0.00121 2.09537 A26 2.14760 -0.00009 -0.00348 0.00544 0.00196 2.14956 A27 2.03890 0.00004 0.00128 -0.00202 -0.00074 2.03816 A28 2.17128 0.00055 0.00052 0.00143 0.00194 2.17322 A29 2.00824 -0.00021 -0.00027 -0.00217 -0.00245 2.00579 A30 2.10358 -0.00033 -0.00021 0.00082 0.00060 2.10418 D1 -0.01611 0.00004 0.00013 -0.00015 -0.00002 -0.01613 D2 3.13229 0.00000 -0.00046 -0.00030 -0.00076 3.13153 D3 3.13736 -0.00002 0.00085 -0.00248 -0.00163 3.13573 D4 0.00257 -0.00005 0.00026 -0.00263 -0.00236 0.00021 D5 -0.00544 -0.00003 0.00037 -0.00111 -0.00075 -0.00619 D6 -3.12505 -0.00010 0.00098 -0.00332 -0.00234 -3.12739 D7 3.12437 0.00003 -0.00035 0.00120 0.00085 3.12522 D8 0.00476 -0.00004 0.00026 -0.00100 -0.00074 0.00402 D9 0.00279 0.00003 -0.00151 0.00316 0.00165 0.00444 D10 -3.11116 -0.00004 -0.00045 0.00018 -0.00027 -3.11143 D11 3.13761 0.00007 -0.00092 0.00331 0.00239 3.14000 D12 0.02367 -0.00001 0.00014 0.00032 0.00046 0.02413 D13 0.03054 -0.00011 0.00226 -0.00465 -0.00240 0.02815 D14 -3.05093 -0.00007 0.00164 -0.00240 -0.00077 -3.05170 D15 -3.13829 -0.00004 0.00120 -0.00171 -0.00051 -3.13880 D16 0.06342 -0.00000 0.00059 0.00053 0.00112 0.06454 D17 -0.05296 0.00012 -0.00166 0.00333 0.00167 -0.05129 D18 3.02652 0.00029 -0.00192 0.00644 0.00452 3.03105 D19 3.02127 0.00014 -0.00095 0.00046 -0.00049 3.02077 D20 -0.18244 0.00030 -0.00121 0.00357 0.00236 -0.18008 D21 2.62544 0.00023 -0.01170 0.02706 0.01536 2.64080 D22 -0.42100 0.00002 -0.00883 0.01935 0.01052 -0.41048 D23 -0.44831 0.00023 -0.01247 0.02993 0.01746 -0.43085 D24 2.78844 0.00003 -0.00960 0.02222 0.01262 2.80106 D25 0.04168 -0.00006 0.00039 -0.00050 -0.00011 0.04157 D26 -3.12136 0.00001 -0.00021 0.00164 0.00143 -3.11993 D27 -3.04175 -0.00016 0.00065 -0.00348 -0.00283 -3.04458 D28 0.07839 -0.00009 0.00006 -0.00134 -0.00128 0.07711 D29 -0.80180 -0.00031 0.02332 0.00923 0.03255 -0.76926 D30 2.36831 0.00061 0.02525 0.01301 0.03825 2.40656 D31 2.28187 -0.00018 0.02296 0.01222 0.03518 2.31705 D32 -0.83120 0.00074 0.02488 0.01600 0.04089 -0.79032 D33 -3.07797 0.00005 0.00221 -0.00213 0.00007 -3.07790 D34 0.04713 0.00013 0.00286 -0.00180 0.00107 0.04820 D35 -0.03241 0.00029 -0.00055 0.00560 0.00504 -0.02737 D36 3.09269 0.00036 0.00010 0.00594 0.00604 3.09873 D37 0.00316 -0.00041 0.00094 0.00299 0.00393 0.00709 D38 3.13055 0.00053 0.00723 0.00993 0.01716 -3.13548 D39 -3.12295 -0.00048 0.00037 0.00260 0.00297 -3.11998 D40 0.00444 0.00046 0.00666 0.00954 0.01620 0.02064 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.076246 0.001800 NO RMS Displacement 0.018720 0.001200 NO Predicted change in Energy=-4.045112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045967 -0.019473 0.044901 2 6 0 0.135461 0.054804 1.434480 3 6 0 1.383984 0.081679 2.050997 4 6 0 2.586434 0.041566 1.319098 5 6 0 2.452302 0.007820 -0.085654 6 6 0 1.213221 -0.046677 -0.716465 7 1 0 1.178163 -0.090976 -1.798944 8 7 0 3.615594 0.101846 -0.989336 9 8 0 4.470368 0.943300 -0.733644 10 8 0 3.628177 -0.650636 -1.963288 11 6 0 3.826341 -0.041340 2.097874 12 6 0 5.009071 -0.591858 1.764541 13 6 0 6.111861 -0.630807 2.749414 14 8 0 6.038655 -0.196391 3.885414 15 1 0 7.049644 -1.097707 2.383203 16 1 0 5.205207 -1.034457 0.792960 17 1 0 3.748781 0.330318 3.118795 18 1 0 1.446114 0.111132 3.135153 19 1 0 -0.765018 0.086225 2.040585 20 1 0 -0.921043 -0.046574 -0.447567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394438 0.000000 3 C 2.413492 1.392704 0.000000 4 C 2.842759 2.453722 1.408251 0.000000 5 C 2.410029 2.771419 2.389987 1.411545 0.000000 6 C 1.393880 2.407993 2.775695 2.457034 1.391479 7 H 2.164890 3.400516 3.859303 3.423884 2.137417 8 N 3.718414 4.241276 3.771487 2.528176 1.476052 9 O 4.594387 4.927637 4.245278 2.928496 2.316810 10 O 4.154928 4.923570 4.656950 3.512611 2.311224 11 C 4.301907 3.751256 2.445902 1.466538 2.580348 12 C 5.283672 4.927391 3.698239 2.543387 3.212461 13 C 6.669572 6.157635 4.832002 3.863486 4.673096 14 O 7.119912 6.396707 5.010825 4.308182 5.354719 15 H 7.462020 7.073491 5.796639 4.727633 5.334136 16 H 5.311078 5.224975 4.174945 2.879692 3.071936 17 H 4.825144 3.996111 2.606584 2.161790 3.471795 18 H 3.395162 2.147853 1.086334 2.145512 3.375898 19 H 2.156762 1.085916 2.149032 3.428522 3.857225 20 H 1.085526 2.160690 3.401826 3.928265 3.393139 6 7 8 9 10 6 C 0.000000 7 H 1.083952 0.000000 8 N 2.422377 2.575600 0.000000 9 O 3.404314 3.611537 1.226402 0.000000 10 O 2.784124 2.518491 1.230842 2.182188 0.000000 11 C 3.840433 4.711740 3.097706 3.066233 4.111393 12 C 4.567395 5.255965 3.163359 2.981249 3.975806 13 C 6.029112 6.732039 4.554819 4.159809 5.327161 14 O 6.669671 7.479800 5.451913 5.009403 6.342244 15 H 6.691520 7.278609 4.960408 4.531348 5.549621 16 H 4.380642 4.881107 2.644737 2.604234 3.198632 17 H 4.613069 5.565045 4.116634 3.967080 5.177295 18 H 3.861879 4.945499 4.660273 4.980584 5.597839 19 H 3.395941 4.306894 5.326389 5.986668 5.989501 20 H 2.151136 2.496969 4.571281 5.488989 4.832981 11 12 13 14 15 11 C 0.000000 12 C 1.346489 0.000000 13 C 2.448587 1.479066 0.000000 14 O 2.848451 2.390510 1.218430 0.000000 15 H 3.403970 2.191475 1.109749 2.022649 0.000000 16 H 2.142512 1.085511 2.193779 3.310629 2.436149 17 H 1.089232 2.067062 2.577664 2.471568 3.670974 18 H 2.600899 3.881680 4.740091 4.663571 5.781546 19 H 4.593487 5.820318 6.950398 7.055014 7.911259 20 H 5.386738 6.352717 7.747500 8.199668 8.523496 16 17 18 19 20 16 H 0.000000 17 H 3.064849 0.000000 18 H 4.574826 2.313134 0.000000 19 H 6.201297 4.647203 2.467347 0.000000 20 H 6.328172 5.887974 4.296997 2.496573 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 3.057153 -1.013242 0.128283 2 6 0 2.244603 -2.140199 0.009187 3 6 0 0.863947 -1.994212 -0.100816 4 6 0 0.237680 -0.732880 -0.102463 5 6 0 1.098404 0.382909 -0.021051 6 6 0 2.477072 0.254145 0.116445 7 1 0 3.081619 1.150516 0.193869 8 7 0 0.604843 1.768049 -0.149571 9 8 0 -0.202469 2.005787 -1.041642 10 8 0 1.069009 2.600601 0.629131 11 6 0 -1.228843 -0.728263 -0.107133 12 6 0 -2.081623 0.187416 0.390192 13 6 0 -3.539821 -0.055593 0.342844 14 8 0 -4.058301 -1.056408 -0.119887 15 1 0 -4.163420 0.756691 0.770466 16 1 0 -1.755072 1.114977 0.849896 17 1 0 -1.685992 -1.633918 -0.503655 18 1 0 0.234781 -2.877483 -0.164885 19 1 0 2.682725 -3.133808 0.007361 20 1 0 4.134111 -1.113644 0.220191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042122 0.5835332 0.4122210 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 728.7688180583 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= 3.87D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000226 -0.000750 0.003329 Ang= 0.39 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) = -627.460554877 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.000028220 -0.000017948 -0.000131187 2 6 0.000057505 -0.000029847 0.000016785 3 6 -0.000018203 -0.000010568 0.000137229 4 6 -0.000064692 -0.000036302 -0.000294715 5 6 -0.000319786 0.000141874 -0.000023357 6 6 -0.000244243 -0.000016559 0.000036164 7 1 0.000091792 0.000010672 -0.000008071 8 7 -0.000695792 -0.001414160 0.000527977 9 8 0.001074850 0.001181932 0.000158963 10 8 -0.000160831 0.000025608 -0.000412750 11 6 0.000428222 -0.000104532 -0.000428820 12 6 -0.000731036 -0.000107474 0.000153162 13 6 -0.000149742 -0.000013537 -0.000116554 14 8 0.000196663 0.000034828 0.000224238 15 1 0.000205570 -0.000055650 0.000179596 16 1 0.000144839 0.000277126 -0.000183002 17 1 0.000112784 0.000121827 0.000149230 18 1 0.000001395 -0.000003806 0.000016665 19 1 0.000025229 -0.000003187 0.000036112 20 1 0.000017256 0.000019703 -0.000037666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414160 RMS 0.000346444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593191 RMS 0.000214063 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 9 8 12 13 14 15 DE= -5.06D-05 DEPred=-4.05D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 6.2552D-01 2.5370D-01 Trust test= 1.25D+00 RLast= 8.46D-02 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00221 0.00239 0.00324 0.01298 0.01351 Eigenvalues --- 0.01748 0.01763 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01782 0.01863 0.01995 0.03202 Eigenvalues --- 0.08303 0.10963 0.15412 0.15781 0.15965 Eigenvalues --- 0.15995 0.16002 0.16125 0.16322 0.17675 Eigenvalues --- 0.21738 0.21806 0.22025 0.22623 0.23966 Eigenvalues --- 0.24671 0.25125 0.27594 0.28489 0.28652 Eigenvalues --- 0.32648 0.34655 0.34744 0.34793 0.34811 Eigenvalues --- 0.34813 0.34829 0.34860 0.36749 0.38134 Eigenvalues --- 0.39169 0.41696 0.41767 0.45025 0.48110 Eigenvalues --- 0.64988 0.65307 0.76314 0.85950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-3.97648956D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16536 -0.75100 -0.41436 Iteration 1 RMS(Cart)= 0.02791151 RMS(Int)= 0.00039250 Iteration 2 RMS(Cart)= 0.00054834 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 0.00014 -0.00032 0.00017 -0.00015 2.63496 R2 2.63405 -0.00011 0.00071 -0.00057 0.00013 2.63418 R3 2.05135 0.00000 -0.00008 0.00009 0.00001 2.05135 R4 2.63183 0.00002 -0.00013 0.00006 -0.00007 2.63176 R5 2.05208 -0.00000 -0.00017 0.00013 -0.00003 2.05205 R6 2.66121 0.00004 0.00111 0.00011 0.00122 2.66243 R7 2.05287 0.00002 -0.00002 0.00009 0.00007 2.05294 R8 2.66743 -0.00023 0.00111 0.00112 0.00223 2.66966 R9 2.77136 0.00015 -0.00242 0.00269 0.00027 2.77163 R10 2.62951 0.00004 -0.00099 0.00150 0.00051 2.63003 R11 2.78933 -0.00001 -0.00114 0.00173 0.00059 2.78993 R12 2.04837 0.00000 0.00027 -0.00039 -0.00012 2.04825 R13 2.31756 0.00159 0.00180 0.00115 0.00295 2.32051 R14 2.32595 0.00031 -0.00167 0.00133 -0.00034 2.32562 R15 2.54450 -0.00041 0.00171 -0.00185 -0.00014 2.54436 R16 2.05835 0.00017 0.00020 0.00060 0.00080 2.05915 R17 2.79503 0.00038 0.00109 0.00081 0.00190 2.79693 R18 2.05132 0.00008 -0.00119 0.00048 -0.00071 2.05061 R19 2.30250 0.00021 -0.00002 0.00036 0.00033 2.30283 R20 2.09712 0.00014 0.00002 0.00049 0.00051 2.09763 A1 2.08474 -0.00006 -0.00057 -0.00012 -0.00069 2.08405 A2 2.10667 0.00007 0.00084 0.00009 0.00093 2.10760 A3 2.09174 -0.00001 -0.00025 0.00000 -0.00024 2.09149 A4 2.09405 0.00005 -0.00055 0.00042 -0.00013 2.09391 A5 2.09963 0.00002 0.00055 0.00008 0.00063 2.10026 A6 2.08949 -0.00007 0.00000 -0.00050 -0.00049 2.08900 A7 2.13512 -0.00007 0.00206 -0.00027 0.00178 2.13691 A8 2.08700 0.00004 -0.00112 0.00013 -0.00100 2.08600 A9 2.06079 0.00003 -0.00087 0.00010 -0.00077 2.06002 A10 2.02279 -0.00001 -0.00248 0.00052 -0.00196 2.02083 A11 2.03480 -0.00004 -0.00333 -0.00248 -0.00580 2.02899 A12 2.22366 0.00004 0.00565 0.00209 0.00773 2.23139 A13 2.13733 0.00012 0.00102 -0.00115 -0.00014 2.13719 A14 2.13278 -0.00027 0.00088 0.00121 0.00209 2.13487 A15 2.01168 0.00014 -0.00172 -0.00013 -0.00185 2.00983 A16 2.09129 -0.00003 0.00064 0.00060 0.00125 2.09254 A17 2.11670 0.00011 -0.00081 0.00054 -0.00027 2.11643 A18 2.07501 -0.00008 0.00021 -0.00117 -0.00096 2.07406 A19 2.05484 0.00015 -0.00102 0.00120 0.00017 2.05500 A20 2.04156 -0.00010 0.00348 -0.00208 0.00139 2.04295 A21 2.18623 -0.00007 -0.00261 0.00081 -0.00181 2.18442 A22 2.25789 0.00026 0.01551 -0.00305 0.01245 2.27034 A23 2.00230 -0.00003 -0.00787 0.00224 -0.00565 1.99665 A24 2.01982 -0.00022 -0.00698 0.00004 -0.00695 2.01287 A25 2.09537 -0.00007 -0.00344 0.00060 -0.00285 2.09252 A26 2.14956 0.00006 0.00549 -0.00128 0.00420 2.15376 A27 2.03816 0.00002 -0.00204 0.00077 -0.00128 2.03688 A28 2.17322 0.00016 0.00178 -0.00013 0.00163 2.17485 A29 2.00579 0.00017 -0.00261 0.00189 -0.00074 2.00505 A30 2.10418 -0.00033 0.00089 -0.00177 -0.00090 2.10328 D1 -0.01613 0.00003 -0.00015 0.00149 0.00134 -0.01479 D2 3.13153 0.00001 -0.00046 0.00051 0.00005 3.13158 D3 3.13573 0.00002 -0.00268 0.00343 0.00075 3.13648 D4 0.00021 0.00000 -0.00300 0.00246 -0.00054 -0.00033 D5 -0.00619 -0.00001 -0.00121 0.00075 -0.00046 -0.00665 D6 -3.12739 -0.00003 -0.00362 0.00202 -0.00161 -3.12900 D7 3.12522 0.00000 0.00132 -0.00118 0.00014 3.12536 D8 0.00402 -0.00002 -0.00110 0.00009 -0.00101 0.00301 D9 0.00444 -0.00001 0.00331 -0.00339 -0.00007 0.00437 D10 -3.11143 -0.00003 0.00010 -0.00101 -0.00091 -3.11234 D11 3.14000 0.00001 0.00363 -0.00242 0.00121 3.14121 D12 0.02413 -0.00001 0.00041 -0.00004 0.00037 0.02450 D13 0.02815 -0.00003 -0.00487 0.00285 -0.00201 0.02613 D14 -3.05170 -0.00004 -0.00241 0.00059 -0.00183 -3.05352 D15 -3.13880 -0.00002 -0.00170 0.00051 -0.00119 -3.13999 D16 0.06454 -0.00002 0.00076 -0.00176 -0.00100 0.06354 D17 -0.05129 0.00005 0.00347 -0.00050 0.00297 -0.04832 D18 3.03105 0.00011 0.00703 -0.00196 0.00508 3.03612 D19 3.02077 0.00006 0.00030 0.00186 0.00214 3.02292 D20 -0.18008 0.00011 0.00386 0.00039 0.00425 -0.17583 D21 2.64080 0.00006 0.02867 0.00892 0.03758 2.67838 D22 -0.41048 0.00007 0.02038 0.01971 0.04009 -0.37038 D23 -0.43085 0.00006 0.03183 0.00645 0.03828 -0.39257 D24 2.80106 0.00007 0.02354 0.01724 0.04079 2.84185 D25 0.04157 -0.00004 -0.00049 -0.00126 -0.00175 0.03982 D26 -3.11993 -0.00001 0.00186 -0.00248 -0.00062 -3.12055 D27 -3.04458 -0.00007 -0.00389 0.00006 -0.00384 -3.04842 D28 0.07711 -0.00005 -0.00155 -0.00116 -0.00271 0.07440 D29 -0.76926 -0.00020 0.01646 0.00330 0.01976 -0.74950 D30 2.40656 0.00030 0.02134 0.00532 0.02666 2.43322 D31 2.31705 -0.00015 0.01987 0.00190 0.02176 2.33881 D32 -0.79032 0.00035 0.02474 0.00392 0.02866 -0.76165 D33 -3.07790 0.00010 -0.00194 0.00671 0.00476 -3.07314 D34 0.04820 0.00022 -0.00139 0.01409 0.01271 0.06091 D35 -0.02737 0.00010 0.00638 -0.00408 0.00230 -0.02508 D36 3.09873 0.00022 0.00694 0.00330 0.01025 3.10897 D37 0.00709 0.00004 0.00371 -0.02014 -0.01643 -0.00934 D38 -3.13548 0.00002 0.01334 -0.02641 -0.01307 3.13463 D39 -3.11998 -0.00008 0.00312 -0.02704 -0.02391 3.13930 D40 0.02064 -0.00010 0.01275 -0.03331 -0.02055 0.00009 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.110616 0.001800 NO RMS Displacement 0.027975 0.001200 NO Predicted change in Energy=-1.995189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041534 -0.009878 0.048473 2 6 0 0.138460 0.061737 1.437614 3 6 0 1.390253 0.080006 2.047693 4 6 0 2.590510 0.033602 1.311335 5 6 0 2.448504 0.000178 -0.093837 6 6 0 1.205350 -0.044676 -0.717958 7 1 0 1.165049 -0.088648 -1.800202 8 7 0 3.606252 0.081570 -1.006333 9 8 0 4.482979 0.900918 -0.745737 10 8 0 3.591842 -0.650475 -1.995492 11 6 0 3.828242 -0.055530 2.093148 12 6 0 5.026372 -0.573887 1.763562 13 6 0 6.110835 -0.622915 2.769616 14 8 0 6.013911 -0.211099 3.912427 15 1 0 7.060282 -1.072716 2.411325 16 1 0 5.253617 -0.975922 0.781602 17 1 0 3.734194 0.281885 3.124966 18 1 0 1.457074 0.108294 3.131638 19 1 0 -0.758345 0.098999 2.048782 20 1 0 -0.927630 -0.029649 -0.440101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394358 0.000000 3 C 2.413297 1.392665 0.000000 4 C 2.844994 2.455461 1.408898 0.000000 5 C 2.411194 2.772262 2.390067 1.412725 0.000000 6 C 1.393950 2.407503 2.774628 2.458216 1.391750 7 H 2.164738 3.399993 3.858168 3.424697 2.137014 8 N 3.718628 4.242506 3.773292 2.530933 1.476365 9 O 4.602907 4.934176 4.247600 2.926640 2.318490 10 O 4.146426 4.921312 4.661324 3.522177 2.312329 11 C 4.303712 3.749396 2.442177 1.466682 2.586442 12 C 5.301722 4.939833 3.705358 2.550878 3.228760 13 C 6.679585 6.157292 4.826922 3.866560 4.690446 14 O 7.116173 6.381228 4.994016 4.306418 5.367208 15 H 7.481679 7.081435 5.797433 4.734214 5.356812 16 H 5.351312 5.260411 4.200423 2.896877 3.096422 17 H 4.815150 3.978056 2.587534 2.158452 3.477507 18 H 3.394646 2.147237 1.086371 2.145637 3.376139 19 H 2.157058 1.085898 2.148682 3.429713 3.858039 20 H 1.085530 2.161183 3.402018 3.930501 3.393975 6 7 8 9 10 6 C 0.000000 7 H 1.083887 0.000000 8 N 2.421451 2.572678 0.000000 9 O 3.411417 3.619364 1.227962 0.000000 10 O 2.773883 2.498622 1.230664 2.182391 0.000000 11 C 3.844736 4.717189 3.110443 3.066389 4.138456 12 C 4.586743 5.276902 3.180988 2.960896 4.024205 13 C 6.046595 6.754960 4.585524 4.162894 5.390022 14 O 6.677606 7.494037 5.484221 5.027806 6.400232 15 H 6.717849 7.311574 4.994305 4.528218 5.623913 16 H 4.416375 4.916235 2.651192 2.539523 3.252640 17 H 4.611915 5.567323 4.138131 3.990767 5.206597 18 H 3.860849 4.944402 4.662884 4.981806 5.605393 19 H 3.395820 4.306895 5.327639 5.993654 5.986818 20 H 2.151055 2.496530 4.570457 5.498551 4.819782 11 12 13 14 15 11 C 0.000000 12 C 1.346416 0.000000 13 C 2.447400 1.480070 0.000000 14 O 2.848004 2.392586 1.218607 0.000000 15 H 3.403231 2.192080 1.110019 2.022519 0.000000 16 H 2.144520 1.085134 2.193544 3.311353 2.435036 17 H 1.089653 2.062885 2.567754 2.461755 3.661569 18 H 2.593789 3.882898 4.724746 4.634265 5.771445 19 H 4.589404 5.830702 6.944523 7.030845 7.914245 20 H 5.388538 6.372007 7.758495 8.195268 8.545487 16 17 18 19 20 16 H 0.000000 17 H 3.063018 0.000000 18 H 4.594772 2.283737 0.000000 19 H 6.237379 4.623259 2.465916 0.000000 20 H 6.371484 5.877020 4.296878 2.497949 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 3.044899 -1.050057 0.118315 2 6 0 2.214601 -2.164528 0.005203 3 6 0 0.835800 -1.997386 -0.097216 4 6 0 0.226518 -0.727044 -0.097042 5 6 0 1.105579 0.376124 -0.019175 6 6 0 2.483160 0.225666 0.109676 7 1 0 3.101226 1.112948 0.184081 8 7 0 0.635108 1.770326 -0.139638 9 8 0 -0.191803 2.021214 -1.012085 10 8 0 1.139730 2.598745 0.617734 11 6 0 -1.240076 -0.710931 -0.095982 12 6 0 -2.096482 0.220266 0.364754 13 6 0 -3.553839 -0.035447 0.328269 14 8 0 -4.067693 -1.050897 -0.107412 15 1 0 -4.182163 0.784321 0.734879 16 1 0 -1.778487 1.171316 0.779362 17 1 0 -1.700608 -1.631045 -0.454652 18 1 0 0.193648 -2.871579 -0.157453 19 1 0 2.636927 -3.164926 0.000893 20 1 0 4.120864 -1.165783 0.203650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014075 0.5822111 0.4099276 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 728.1951459503 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= 3.87D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.000184 -0.000401 0.005013 Ang= -0.58 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) = -627.460578786 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.000186621 -0.000016613 -0.000120015 2 6 0.000089053 0.000068974 -0.000023503 3 6 0.000088548 -0.000076241 -0.000000669 4 6 -0.000147062 -0.000036131 -0.000506832 5 6 0.000083421 -0.000045115 0.000272375 6 6 -0.000162170 -0.000024803 0.000129278 7 1 0.000095187 0.000000142 0.000018524 8 7 -0.000235844 0.000259679 0.000201269 9 8 0.000098280 -0.000103930 0.000015223 10 8 -0.000103670 -0.000109712 -0.000000696 11 6 0.000199446 -0.000018527 0.000148154 12 6 -0.000118415 -0.000075919 0.000113004 13 6 -0.000035621 0.000326380 -0.000390460 14 8 -0.000041004 -0.000248978 -0.000008693 15 1 0.000024514 -0.000055348 0.000208874 16 1 0.000019016 0.000065367 0.000032717 17 1 -0.000034780 0.000108007 -0.000064302 18 1 -0.000002878 0.000002949 -0.000045922 19 1 -0.000011199 -0.000033782 0.000009203 20 1 0.000008553 0.000013600 0.000012469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506832 RMS 0.000140949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490284 RMS 0.000107134 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -2.39D-05 DEPred=-2.00D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.2552D-01 3.1154D-01 Trust test= 1.20D+00 RLast= 1.04D-01 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00145 0.00260 0.00313 0.01290 0.01332 Eigenvalues --- 0.01658 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01769 0.01772 0.01869 0.01992 0.03059 Eigenvalues --- 0.08627 0.11720 0.15533 0.15797 0.15968 Eigenvalues --- 0.16001 0.16010 0.16154 0.16363 0.18612 Eigenvalues --- 0.21744 0.21801 0.22032 0.22792 0.24026 Eigenvalues --- 0.24814 0.25428 0.27453 0.28587 0.28761 Eigenvalues --- 0.32650 0.34656 0.34759 0.34796 0.34813 Eigenvalues --- 0.34814 0.34830 0.34875 0.37030 0.38243 Eigenvalues --- 0.39186 0.41743 0.41756 0.45644 0.49222 Eigenvalues --- 0.63548 0.66122 0.76409 0.85701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-2.12928044D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90145 0.90711 -0.48603 -0.32252 Iteration 1 RMS(Cart)= 0.01390158 RMS(Int)= 0.00011930 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 -0.00003 -0.00025 0.00008 -0.00018 2.63478 R2 2.63418 -0.00025 0.00044 -0.00059 -0.00015 2.63403 R3 2.05135 -0.00001 -0.00007 0.00005 -0.00002 2.05133 R4 2.63176 -0.00006 -0.00010 -0.00001 -0.00011 2.63165 R5 2.05205 0.00001 -0.00012 0.00012 -0.00000 2.05205 R6 2.66243 -0.00014 0.00054 -0.00021 0.00032 2.66276 R7 2.05294 -0.00005 -0.00004 -0.00002 -0.00006 2.05288 R8 2.66966 -0.00049 0.00031 -0.00004 0.00027 2.66994 R9 2.77163 0.00003 -0.00199 0.00168 -0.00030 2.77132 R10 2.63003 -0.00013 -0.00095 0.00081 -0.00014 2.62989 R11 2.78993 -0.00032 -0.00123 0.00079 -0.00044 2.78949 R12 2.04825 -0.00002 0.00020 -0.00026 -0.00006 2.04819 R13 2.32051 0.00000 0.00118 -0.00052 0.00066 2.32118 R14 2.32562 0.00007 -0.00129 0.00104 -0.00025 2.32536 R15 2.54436 -0.00013 0.00132 -0.00117 0.00015 2.54451 R16 2.05915 -0.00002 0.00004 0.00010 0.00014 2.05928 R17 2.79693 -0.00017 0.00045 -0.00029 0.00016 2.79708 R18 2.05061 -0.00005 -0.00081 0.00033 -0.00048 2.05012 R19 2.30283 -0.00009 -0.00013 0.00016 0.00004 2.30287 R20 2.09763 -0.00002 -0.00008 0.00012 0.00005 2.09768 A1 2.08405 -0.00006 -0.00038 -0.00002 -0.00040 2.08366 A2 2.10760 0.00002 0.00053 -0.00017 0.00035 2.10795 A3 2.09149 0.00004 -0.00013 0.00018 0.00005 2.09154 A4 2.09391 -0.00002 -0.00040 0.00022 -0.00018 2.09373 A5 2.10026 0.00001 0.00032 -0.00007 0.00025 2.10051 A6 2.08900 0.00001 0.00008 -0.00014 -0.00007 2.08894 A7 2.13691 -0.00003 0.00130 -0.00043 0.00087 2.13777 A8 2.08600 0.00002 -0.00068 0.00022 -0.00046 2.08554 A9 2.06002 0.00002 -0.00057 0.00019 -0.00039 2.05963 A10 2.02083 0.00000 -0.00163 0.00068 -0.00095 2.01988 A11 2.02899 -0.00009 -0.00170 -0.00079 -0.00249 2.02650 A12 2.23139 0.00009 0.00322 0.00018 0.00340 2.23479 A13 2.13719 0.00011 0.00089 -0.00074 0.00015 2.13734 A14 2.13487 0.00003 0.00036 0.00076 0.00112 2.13599 A15 2.00983 -0.00013 -0.00114 -0.00005 -0.00119 2.00864 A16 2.09254 0.00000 0.00029 0.00027 0.00056 2.09310 A17 2.11643 0.00010 -0.00052 0.00052 -0.00000 2.11643 A18 2.07406 -0.00010 0.00026 -0.00081 -0.00055 2.07351 A19 2.05500 0.00021 -0.00077 0.00116 0.00037 2.05538 A20 2.04295 -0.00026 0.00226 -0.00204 0.00021 2.04316 A21 2.18442 0.00005 -0.00156 0.00095 -0.00062 2.18380 A22 2.27034 -0.00003 0.01009 -0.00451 0.00557 2.27592 A23 1.99665 -0.00006 -0.00530 0.00228 -0.00302 1.99363 A24 2.01287 0.00009 -0.00431 0.00182 -0.00250 2.01037 A25 2.09252 -0.00007 -0.00228 0.00086 -0.00142 2.09110 A26 2.15376 0.00005 0.00367 -0.00160 0.00207 2.15583 A27 2.03688 0.00002 -0.00139 0.00075 -0.00064 2.03624 A28 2.17485 -0.00009 0.00103 -0.00062 0.00039 2.17524 A29 2.00505 0.00024 -0.00172 0.00189 0.00015 2.00521 A30 2.10328 -0.00015 0.00073 -0.00125 -0.00054 2.10274 D1 -0.01479 0.00001 -0.00024 0.00055 0.00031 -0.01448 D2 3.13158 0.00002 -0.00029 0.00091 0.00062 3.13220 D3 3.13648 -0.00000 -0.00200 0.00172 -0.00028 3.13620 D4 -0.00033 0.00001 -0.00205 0.00208 0.00003 -0.00030 D5 -0.00665 -0.00001 -0.00082 0.00028 -0.00054 -0.00719 D6 -3.12900 -0.00002 -0.00243 0.00132 -0.00112 -3.13012 D7 3.12536 0.00000 0.00093 -0.00088 0.00005 3.12541 D8 0.00301 -0.00001 -0.00069 0.00016 -0.00053 0.00248 D9 0.00437 0.00001 0.00242 -0.00154 0.00088 0.00525 D10 -3.11234 -0.00001 0.00019 -0.00026 -0.00008 -3.11242 D11 3.14121 0.00000 0.00247 -0.00189 0.00058 -3.14139 D12 0.02450 -0.00002 0.00024 -0.00061 -0.00038 0.02412 D13 0.02613 -0.00003 -0.00336 0.00159 -0.00176 0.02438 D14 -3.05352 -0.00004 -0.00162 0.00047 -0.00117 -3.05469 D15 -3.13999 -0.00001 -0.00116 0.00033 -0.00081 -3.14080 D16 0.06354 -0.00002 0.00058 -0.00079 -0.00022 0.06331 D17 -0.04832 0.00003 0.00225 -0.00071 0.00153 -0.04678 D18 3.03612 0.00006 0.00453 -0.00135 0.00319 3.03931 D19 3.02292 0.00003 0.00007 0.00053 0.00059 3.02351 D20 -0.17583 0.00006 0.00235 -0.00010 0.00224 -0.17359 D21 2.67838 0.00006 0.01710 -0.00100 0.01609 2.69448 D22 -0.37038 0.00002 0.01088 0.00466 0.01554 -0.35485 D23 -0.39257 0.00005 0.01928 -0.00230 0.01699 -0.37558 D24 2.84185 0.00002 0.01306 0.00336 0.01643 2.85828 D25 0.03982 -0.00001 -0.00019 -0.00020 -0.00041 0.03941 D26 -3.12055 0.00001 0.00137 -0.00120 0.00016 -3.12039 D27 -3.04842 -0.00004 -0.00237 0.00036 -0.00202 -3.05043 D28 0.07440 -0.00003 -0.00081 -0.00063 -0.00144 0.07295 D29 -0.74950 0.00011 0.00766 0.00064 0.00830 -0.74119 D30 2.43322 -0.00005 0.01021 -0.00106 0.00915 2.44237 D31 2.33881 0.00015 0.00985 0.00003 0.00988 2.34869 D32 -0.76165 -0.00001 0.01241 -0.00168 0.01072 -0.75093 D33 -3.07314 0.00009 -0.00199 0.00450 0.00251 -3.07063 D34 0.06091 0.00009 -0.00244 0.00614 0.00371 0.06462 D35 -0.02508 0.00012 0.00424 -0.00119 0.00305 -0.02202 D36 3.10897 0.00012 0.00380 0.00045 0.00426 3.11323 D37 -0.00934 0.00022 0.00412 0.00531 0.00943 0.00008 D38 3.13463 -0.00010 0.00998 -0.00053 0.00945 -3.13911 D39 3.13930 0.00022 0.00449 0.00379 0.00829 -3.13560 D40 0.00009 -0.00010 0.01035 -0.00205 0.00831 0.00840 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.046877 0.001800 NO RMS Displacement 0.013921 0.001200 NO Predicted change in Energy=-7.290767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039949 -0.005200 0.050241 2 6 0 0.140249 0.065723 1.439084 3 6 0 1.393533 0.079837 2.046071 4 6 0 2.592629 0.030898 1.307660 5 6 0 2.446883 -0.002845 -0.097266 6 6 0 1.202144 -0.043838 -0.718319 7 1 0 1.159672 -0.088432 -1.800425 8 7 0 3.601509 0.071938 -1.013900 9 8 0 4.488087 0.880918 -0.752584 10 8 0 3.575429 -0.653432 -2.007560 11 6 0 3.829357 -0.060904 2.090451 12 6 0 5.034049 -0.565394 1.762955 13 6 0 6.109825 -0.619530 2.778154 14 8 0 5.996771 -0.232966 3.928300 15 1 0 7.069119 -1.048045 2.419930 16 1 0 5.274336 -0.951115 0.777844 17 1 0 3.728239 0.263147 3.125955 18 1 0 1.462597 0.107684 3.129855 19 1 0 -0.754893 0.105388 2.052532 20 1 0 -0.930198 -0.022037 -0.436460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394265 0.000000 3 C 2.413040 1.392607 0.000000 4 C 2.845801 2.456146 1.409070 0.000000 5 C 2.411451 2.772298 2.389619 1.412869 0.000000 6 C 1.393870 2.407075 2.773766 2.458379 1.391676 7 H 2.164641 3.399619 3.857271 3.424588 2.136583 8 N 3.717937 4.242344 3.773412 2.531633 1.476133 9 O 4.606047 4.936765 4.248584 2.925731 2.318834 10 O 4.141783 4.919044 4.661574 3.524895 2.312164 11 C 4.304088 3.748310 2.440290 1.466521 2.588573 12 C 5.309260 4.944945 3.708077 2.554092 3.235786 13 C 6.682986 6.156177 4.823740 3.867308 4.697391 14 O 7.111607 6.370578 4.983014 4.304133 5.372136 15 H 7.490807 7.086027 5.798635 4.737111 5.365984 16 H 5.368703 5.275419 4.210925 2.904583 3.107977 17 H 4.809939 3.969658 2.578877 2.156327 3.478761 18 H 3.394215 2.146876 1.086339 2.145521 3.375700 19 H 2.157122 1.085897 2.148588 3.430203 3.858072 20 H 1.085517 2.161302 3.401921 3.931294 3.394127 6 7 8 9 10 6 C 0.000000 7 H 1.083857 0.000000 8 N 2.420273 2.570390 0.000000 9 O 3.413762 3.621596 1.228314 0.000000 10 O 2.768795 2.489580 1.230530 2.182233 0.000000 11 C 3.846001 4.718781 3.115535 3.066562 4.148405 12 C 4.594805 5.285448 3.188931 2.952597 4.043773 13 C 6.053269 6.763835 4.598853 4.165031 5.415475 14 O 6.679467 7.499114 5.500508 5.042573 6.424494 15 H 6.728925 7.324877 5.006982 4.521887 5.653694 16 H 4.432200 4.931749 2.656188 2.513312 3.276183 17 H 4.610188 5.566899 4.146205 4.000259 5.216938 18 H 3.859953 4.943470 4.663360 4.982451 5.606816 19 H 3.395568 4.306786 5.327510 5.996580 5.984300 20 H 2.151001 2.496471 4.569314 5.502098 4.813282 11 12 13 14 15 11 C 0.000000 12 C 1.346495 0.000000 13 C 2.446535 1.480154 0.000000 14 O 2.846925 2.392920 1.218626 0.000000 15 H 3.402803 2.192277 1.110043 2.022243 0.000000 16 H 2.145549 1.084879 2.192996 3.311046 2.434561 17 H 1.089725 2.061404 2.563597 2.456852 3.657755 18 H 2.590431 3.882875 4.716912 4.616523 5.768257 19 H 4.587422 5.834865 6.940921 7.015551 7.917106 20 H 5.388892 6.380039 7.762259 8.190148 8.555743 16 17 18 19 20 16 H 0.000000 17 H 3.062429 0.000000 18 H 4.602430 2.270973 0.000000 19 H 6.252410 4.612548 2.465339 0.000000 20 H 6.390145 5.871386 4.296616 2.498410 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 3.037975 -1.067792 0.115168 2 6 0 2.199279 -2.175955 0.003185 3 6 0 0.821686 -1.998292 -0.096955 4 6 0 0.221011 -0.723668 -0.096673 5 6 0 1.108723 0.372738 -0.018830 6 6 0 2.485226 0.211775 0.108017 7 1 0 3.109548 1.094614 0.182615 8 7 0 0.650176 1.771029 -0.134970 9 8 0 -0.183640 2.029877 -0.998974 10 8 0 1.170862 2.595199 0.615918 11 6 0 -1.245337 -0.701209 -0.094669 12 6 0 -2.103162 0.236838 0.349460 13 6 0 -3.559853 -0.023643 0.316976 14 8 0 -4.070598 -1.051741 -0.091930 15 1 0 -4.191305 0.805126 0.699869 16 1 0 -1.788842 1.196426 0.746141 17 1 0 -1.707195 -1.626239 -0.438918 18 1 0 0.173217 -2.867826 -0.156378 19 1 0 2.613871 -3.179579 -0.001744 20 1 0 4.113193 -1.191167 0.199017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001121 0.5818974 0.4090394 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 728.0379823886 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= 3.87D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000153 -0.000112 0.002419 Ang= -0.28 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) = -627.460585084 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 0.000180050 -0.000023235 -0.000134755 2 6 0.000090166 0.000039731 0.000000248 3 6 0.000050876 -0.000009654 0.000029820 4 6 -0.000202844 -0.000078723 -0.000523067 5 6 0.000217401 -0.000098145 0.000222591 6 6 -0.000278713 -0.000013732 0.000068924 7 1 0.000076039 0.000003223 0.000031563 8 7 -0.000027073 0.000549087 0.000181751 9 8 -0.000078909 -0.000285454 -0.000025565 10 8 -0.000065667 -0.000173184 -0.000035722 11 6 0.000265283 0.000033000 0.000343217 12 6 -0.000102715 -0.000154818 0.000108483 13 6 0.000022365 0.000314372 -0.000357778 14 8 -0.000038141 -0.000147353 0.000004225 15 1 -0.000026359 -0.000099139 0.000173846 16 1 -0.000024267 0.000116371 -0.000016208 17 1 -0.000032832 0.000036228 -0.000060314 18 1 -0.000009224 0.000002373 -0.000036991 19 1 -0.000014252 -0.000030141 0.000005478 20 1 -0.000001184 0.000019192 0.000020254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549087 RMS 0.000162840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319313 RMS 0.000093179 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -6.30D-06 DEPred=-7.29D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 6.2552D-01 1.3075D-01 Trust test= 8.64D-01 RLast= 4.36D-02 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00111 0.00249 0.00453 0.01286 0.01328 Eigenvalues --- 0.01602 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01769 0.01772 0.01870 0.02043 0.03031 Eigenvalues --- 0.08493 0.11969 0.15770 0.15821 0.15955 Eigenvalues --- 0.16001 0.16019 0.16058 0.16173 0.18504 Eigenvalues --- 0.21743 0.21778 0.22019 0.22737 0.24014 Eigenvalues --- 0.24832 0.25174 0.27296 0.28664 0.28869 Eigenvalues --- 0.32652 0.34649 0.34778 0.34805 0.34813 Eigenvalues --- 0.34820 0.34833 0.34878 0.37180 0.38220 Eigenvalues --- 0.39217 0.41732 0.41747 0.45117 0.49192 Eigenvalues --- 0.63873 0.67768 0.76290 0.84867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-8.58378723D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31698 -0.03225 -0.20618 -0.07962 0.00106 Iteration 1 RMS(Cart)= 0.01378329 RMS(Int)= 0.00009617 Iteration 2 RMS(Cart)= 0.00012427 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63478 -0.00001 -0.00008 -0.00008 -0.00016 2.63462 R2 2.63403 -0.00023 0.00007 -0.00046 -0.00039 2.63364 R3 2.05133 -0.00001 0.00000 -0.00002 -0.00002 2.05131 R4 2.63165 -0.00007 -0.00005 -0.00015 -0.00019 2.63145 R5 2.05205 0.00001 -0.00001 0.00004 0.00003 2.05208 R6 2.66276 -0.00009 0.00062 -0.00018 0.00044 2.66320 R7 2.05288 -0.00004 0.00002 -0.00012 -0.00011 2.05278 R8 2.66994 -0.00032 0.00099 -0.00075 0.00025 2.67018 R9 2.77132 0.00015 0.00005 0.00029 0.00034 2.77167 R10 2.62989 0.00002 0.00021 0.00003 0.00024 2.63013 R11 2.78949 -0.00020 0.00027 -0.00055 -0.00028 2.78920 R12 2.04819 -0.00003 -0.00004 -0.00009 -0.00013 2.04806 R13 2.32118 -0.00025 0.00098 -0.00080 0.00018 2.32136 R14 2.32536 0.00013 -0.00015 0.00019 0.00004 2.32541 R15 2.54451 -0.00014 0.00003 -0.00004 -0.00002 2.54449 R16 2.05928 -0.00004 0.00030 -0.00027 0.00003 2.05931 R17 2.79708 -0.00016 0.00076 -0.00072 0.00004 2.79713 R18 2.05012 -0.00003 -0.00039 -0.00017 -0.00056 2.04957 R19 2.30287 -0.00004 0.00017 -0.00000 0.00017 2.30304 R20 2.09768 -0.00004 0.00020 -0.00021 -0.00001 2.09766 A1 2.08366 -0.00003 -0.00032 -0.00012 -0.00044 2.08321 A2 2.10795 -0.00001 0.00040 -0.00014 0.00027 2.10822 A3 2.09154 0.00004 -0.00008 0.00026 0.00018 2.09172 A4 2.09373 0.00000 -0.00011 -0.00008 -0.00019 2.09354 A5 2.10051 -0.00000 0.00029 -0.00006 0.00024 2.10075 A6 2.08894 0.00000 -0.00018 0.00013 -0.00005 2.08888 A7 2.13777 -0.00003 0.00088 0.00005 0.00094 2.13871 A8 2.08554 0.00001 -0.00051 -0.00006 -0.00056 2.08498 A9 2.05963 0.00002 -0.00036 0.00001 -0.00035 2.05928 A10 2.01988 0.00003 -0.00094 0.00004 -0.00091 2.01898 A11 2.02650 -0.00009 -0.00270 -0.00043 -0.00312 2.02338 A12 2.23479 0.00007 0.00361 0.00038 0.00398 2.23878 A13 2.13734 0.00003 -0.00007 -0.00004 -0.00011 2.13723 A14 2.13599 0.00007 0.00105 0.00057 0.00162 2.13761 A15 2.00864 -0.00009 -0.00092 -0.00051 -0.00143 2.00721 A16 2.09310 0.00001 0.00061 0.00016 0.00077 2.09387 A17 2.11643 0.00007 -0.00014 0.00028 0.00014 2.11657 A18 2.07351 -0.00008 -0.00045 -0.00044 -0.00090 2.07261 A19 2.05538 0.00019 0.00014 0.00084 0.00097 2.05635 A20 2.04316 -0.00022 0.00071 -0.00082 -0.00012 2.04305 A21 2.18380 0.00004 -0.00094 0.00011 -0.00084 2.18296 A22 2.27592 -0.00021 0.00590 -0.00095 0.00495 2.28086 A23 1.99363 0.00005 -0.00277 -0.00008 -0.00285 1.99078 A24 2.01037 0.00016 -0.00312 0.00109 -0.00202 2.00835 A25 2.09110 -0.00002 -0.00135 0.00000 -0.00136 2.08974 A26 2.15583 -0.00005 0.00200 -0.00032 0.00167 2.15750 A27 2.03624 0.00006 -0.00062 0.00032 -0.00030 2.03594 A28 2.17524 -0.00009 0.00074 -0.00051 0.00023 2.17547 A29 2.00521 0.00018 -0.00035 0.00102 0.00066 2.00587 A30 2.10274 -0.00010 -0.00038 -0.00050 -0.00089 2.10185 D1 -0.01448 0.00001 0.00048 0.00001 0.00049 -0.01398 D2 3.13220 0.00002 0.00015 0.00077 0.00092 3.13313 D3 3.13620 0.00001 -0.00000 -0.00002 -0.00002 3.13618 D4 -0.00030 0.00001 -0.00033 0.00074 0.00041 0.00010 D5 -0.00719 -0.00000 -0.00036 -0.00017 -0.00052 -0.00771 D6 -3.13012 -0.00001 -0.00099 -0.00026 -0.00126 -3.13137 D7 3.12541 -0.00000 0.00012 -0.00013 -0.00001 3.12540 D8 0.00248 -0.00001 -0.00051 -0.00023 -0.00075 0.00173 D9 0.00525 0.00000 0.00039 0.00037 0.00076 0.00601 D10 -3.11242 -0.00001 -0.00031 0.00006 -0.00024 -3.11266 D11 -3.14139 -0.00001 0.00071 -0.00039 0.00033 -3.14107 D12 0.02412 -0.00002 0.00002 -0.00069 -0.00067 0.02345 D13 0.02438 -0.00001 -0.00131 -0.00055 -0.00187 0.02251 D14 -3.05469 -0.00003 -0.00095 -0.00036 -0.00131 -3.05600 D15 -3.14080 -0.00000 -0.00063 -0.00025 -0.00088 3.14150 D16 0.06331 -0.00002 -0.00027 -0.00005 -0.00033 0.06299 D17 -0.04678 0.00002 0.00146 0.00040 0.00185 -0.04493 D18 3.03931 0.00004 0.00281 0.00092 0.00372 3.04303 D19 3.02351 0.00003 0.00076 0.00014 0.00089 3.02439 D20 -0.17359 0.00004 0.00210 0.00066 0.00276 -0.17083 D21 2.69448 0.00005 0.01698 0.00012 0.01710 2.71158 D22 -0.35485 0.00003 0.01715 -0.00087 0.01628 -0.33857 D23 -0.37558 0.00004 0.01763 0.00036 0.01799 -0.35759 D24 2.85828 0.00002 0.01779 -0.00062 0.01717 2.87545 D25 0.03941 -0.00001 -0.00064 -0.00004 -0.00068 0.03873 D26 -3.12039 -0.00000 -0.00001 0.00006 0.00004 -3.12035 D27 -3.05043 -0.00003 -0.00195 -0.00056 -0.00251 -3.05295 D28 0.07295 -0.00002 -0.00133 -0.00046 -0.00179 0.07117 D29 -0.74119 0.00014 0.01087 0.00162 0.01249 -0.72870 D30 2.44237 -0.00009 0.01356 -0.00153 0.01203 2.45440 D31 2.34869 0.00016 0.01215 0.00212 0.01426 2.36296 D32 -0.75093 -0.00007 0.01483 -0.00103 0.01380 -0.73713 D33 -3.07063 0.00003 0.00216 -0.00008 0.00207 -3.06856 D34 0.06462 0.00006 0.00489 0.00021 0.00511 0.06973 D35 -0.02202 0.00004 0.00202 0.00086 0.00287 -0.01915 D36 3.11323 0.00008 0.00474 0.00116 0.00591 3.11914 D37 0.00008 0.00016 -0.00138 0.00187 0.00048 0.00056 D38 -3.13911 -0.00012 0.00064 -0.00199 -0.00135 -3.14046 D39 -3.13560 0.00012 -0.00395 0.00159 -0.00235 -3.13795 D40 0.00840 -0.00016 -0.00193 -0.00226 -0.00419 0.00421 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.054351 0.001800 NO RMS Displacement 0.013797 0.001200 NO Predicted change in Energy=-3.987686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038385 -0.000603 0.052002 2 6 0 0.142169 0.068919 1.440576 3 6 0 1.396943 0.078910 2.044324 4 6 0 2.594908 0.028012 1.303767 5 6 0 2.445445 -0.005640 -0.100903 6 6 0 1.198809 -0.042558 -0.718682 7 1 0 1.154275 -0.087348 -1.800628 8 7 0 3.596544 0.062460 -1.022239 9 8 0 4.495518 0.857078 -0.758760 10 8 0 3.556425 -0.653792 -2.022055 11 6 0 3.830478 -0.066314 2.088425 12 6 0 5.041848 -0.555780 1.762806 13 6 0 6.108975 -0.615498 2.786816 14 8 0 5.982375 -0.247344 3.941677 15 1 0 7.075030 -1.031535 2.432093 16 1 0 5.295366 -0.922354 0.774032 17 1 0 3.721637 0.243247 3.127589 18 1 0 1.468242 0.105923 3.127928 19 1 0 -0.751272 0.110292 2.056417 20 1 0 -0.932816 -0.014282 -0.432668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394182 0.000000 3 C 2.412747 1.392504 0.000000 4 C 2.846672 2.456891 1.409303 0.000000 5 C 2.411916 2.772507 2.389247 1.413000 0.000000 6 C 1.393663 2.406515 2.772763 2.458530 1.391803 7 H 2.164479 3.399144 3.856187 3.424324 2.136085 8 N 3.717319 4.242429 3.773899 2.532738 1.475983 9 O 4.610747 4.940640 4.250176 2.924669 2.319452 10 O 4.135815 4.916225 4.662150 3.528521 2.311969 11 C 4.304800 3.747214 2.438263 1.466703 2.591361 12 C 5.316927 4.949842 3.710447 2.557156 3.243050 13 C 6.686506 6.154962 4.820450 3.868101 4.704498 14 O 7.107846 6.361095 4.973186 4.302247 5.376872 15 H 7.499468 7.089334 5.798631 4.739964 5.376020 16 H 5.385796 5.289834 4.220648 2.911407 3.118962 17 H 4.804690 3.960933 2.569956 2.154570 3.480484 18 H 3.393694 2.146391 1.086283 2.145463 3.375310 19 H 2.157206 1.085914 2.148478 3.430768 3.858298 20 H 1.085506 2.161379 3.401757 3.932153 3.394524 6 7 8 9 10 6 C 0.000000 7 H 1.083788 0.000000 8 N 2.419154 2.567685 0.000000 9 O 3.417490 3.625097 1.228411 0.000000 10 O 2.762379 2.477945 1.230552 2.181865 0.000000 11 C 3.847869 4.720936 3.122104 3.066169 4.161283 12 C 4.603274 5.294404 3.198062 2.941588 4.067095 13 C 6.060239 6.772934 4.613115 4.164473 5.444467 14 O 6.681571 7.504013 5.516216 5.052188 6.451088 15 H 6.740581 7.339125 5.022858 4.516889 5.688823 16 H 4.447922 4.947195 2.661286 2.481045 3.303656 17 H 4.608703 5.566683 4.155647 4.009911 5.229799 18 H 3.858892 4.942326 4.664273 4.983471 5.608921 19 H 3.395196 4.306619 5.327655 6.000976 5.981137 20 H 2.150914 2.496519 4.568215 5.507488 4.805040 11 12 13 14 15 11 C 0.000000 12 C 1.346485 0.000000 13 C 2.445588 1.480176 0.000000 14 O 2.845695 2.393158 1.218716 0.000000 15 H 3.402481 2.192742 1.110035 2.021805 0.000000 16 H 2.146236 1.084584 2.192583 3.310830 2.434808 17 H 1.089741 2.060105 2.559873 2.452419 3.654316 18 H 2.586579 3.882277 4.708844 4.600477 5.763165 19 H 4.585264 5.838673 6.937091 7.001722 7.918074 20 H 5.389581 6.388266 7.766167 8.185908 8.565469 16 17 18 19 20 16 H 0.000000 17 H 3.061777 0.000000 18 H 4.609236 2.257576 0.000000 19 H 6.266793 4.601304 2.464629 0.000000 20 H 6.408664 5.865636 4.296204 2.498803 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 3.031093 -1.085525 0.110921 2 6 0 2.183945 -2.187384 0.001418 3 6 0 0.807629 -1.999242 -0.095667 4 6 0 0.215507 -0.720366 -0.095659 5 6 0 1.111749 0.369328 -0.018929 6 6 0 2.487364 0.197682 0.104907 7 1 0 3.117783 1.076152 0.178775 8 7 0 0.665565 1.771821 -0.130541 9 8 0 -0.178826 2.038774 -0.981854 10 8 0 1.205695 2.591785 0.611198 11 6 0 -1.250928 -0.692546 -0.091974 12 6 0 -2.109840 0.252539 0.334767 13 6 0 -3.565830 -0.012571 0.307729 14 8 0 -4.074077 -1.049873 -0.080805 15 1 0 -4.200019 0.820698 0.676030 16 1 0 -1.798632 1.221261 0.710330 17 1 0 -1.713819 -1.622885 -0.420208 18 1 0 0.152927 -2.864139 -0.153376 19 1 0 2.590755 -3.194206 -0.003557 20 1 0 4.105570 -1.216596 0.192427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992292 0.5814677 0.4080594 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 727.8727835315 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000200 -0.000215 0.002462 Ang= -0.28 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) = -627.460589338 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.000125986 -0.000022564 -0.000116568 2 6 0.000070215 0.000009152 0.000041199 3 6 0.000001957 0.000047404 0.000009664 4 6 -0.000138913 -0.000103805 -0.000322598 5 6 0.000226186 -0.000095371 0.000095213 6 6 -0.000237167 0.000007679 0.000017691 7 1 0.000038123 0.000006870 0.000026668 8 7 0.000029916 0.000395637 0.000063295 9 8 -0.000115071 -0.000195680 -0.000021962 10 8 -0.000044113 -0.000116757 0.000004724 11 6 0.000161718 0.000110210 0.000312670 12 6 0.000072730 -0.000096381 0.000059455 13 6 0.000025600 0.000163244 -0.000120282 14 8 -0.000040735 -0.000072451 -0.000047962 15 1 -0.000051413 -0.000043408 0.000054951 16 1 -0.000069754 0.000044600 -0.000013775 17 1 -0.000037168 -0.000037930 -0.000039031 18 1 -0.000005606 -0.000001301 -0.000017278 19 1 -0.000008301 -0.000014327 -0.000004206 20 1 -0.000004191 0.000015179 0.000018133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395637 RMS 0.000112224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215769 RMS 0.000062445 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -4.25D-06 DEPred=-3.99D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 6.2552D-01 1.3733D-01 Trust test= 1.07D+00 RLast= 4.58D-02 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00093 0.00277 0.00476 0.01279 0.01363 Eigenvalues --- 0.01608 0.01763 0.01764 0.01765 0.01766 Eigenvalues --- 0.01769 0.01772 0.01899 0.02096 0.03046 Eigenvalues --- 0.08270 0.11814 0.15233 0.15816 0.15969 Eigenvalues --- 0.16000 0.16002 0.16141 0.16389 0.18263 Eigenvalues --- 0.21762 0.21820 0.22018 0.22623 0.23977 Eigenvalues --- 0.24825 0.24852 0.27107 0.28661 0.28931 Eigenvalues --- 0.32609 0.34635 0.34785 0.34813 0.34813 Eigenvalues --- 0.34824 0.34843 0.34868 0.36850 0.38236 Eigenvalues --- 0.39236 0.41631 0.41762 0.44750 0.48518 Eigenvalues --- 0.64478 0.67134 0.76120 0.85154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-2.83763388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08228 0.31873 -0.23385 -0.27205 0.11425 RFO-DIIS coefs: -0.00936 Iteration 1 RMS(Cart)= 0.00919515 RMS(Int)= 0.00004607 Iteration 2 RMS(Cart)= 0.00005855 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63462 0.00001 -0.00014 0.00008 -0.00006 2.63456 R2 2.63364 -0.00015 -0.00019 -0.00018 -0.00036 2.63328 R3 2.05131 -0.00000 -0.00002 0.00001 -0.00002 2.05129 R4 2.63145 -0.00006 -0.00009 -0.00011 -0.00020 2.63125 R5 2.05208 0.00000 -0.00000 0.00002 0.00002 2.05209 R6 2.66320 -0.00003 0.00012 0.00017 0.00029 2.66349 R7 2.05278 -0.00002 -0.00005 -0.00003 -0.00007 2.05270 R8 2.67018 -0.00010 0.00009 0.00007 0.00016 2.67034 R9 2.77167 0.00016 -0.00021 0.00067 0.00046 2.77213 R10 2.63013 0.00008 -0.00015 0.00046 0.00031 2.63044 R11 2.78920 -0.00013 -0.00050 0.00020 -0.00030 2.78890 R12 2.04806 -0.00003 -0.00007 -0.00004 -0.00011 2.04795 R13 2.32136 -0.00022 0.00092 -0.00085 0.00007 2.32143 R14 2.32541 0.00007 -0.00023 0.00029 0.00007 2.32547 R15 2.54449 -0.00004 0.00004 0.00001 0.00005 2.54453 R16 2.05931 -0.00004 0.00014 -0.00021 -0.00007 2.05924 R17 2.79713 -0.00013 0.00013 -0.00027 -0.00014 2.79699 R18 2.04957 -0.00002 -0.00033 -0.00004 -0.00037 2.04920 R19 2.30304 -0.00006 -0.00002 0.00010 0.00007 2.30311 R20 2.09766 -0.00005 0.00004 -0.00013 -0.00009 2.09758 A1 2.08321 -0.00001 -0.00033 0.00007 -0.00026 2.08295 A2 2.10822 -0.00002 0.00029 -0.00021 0.00009 2.10831 A3 2.09172 0.00002 0.00004 0.00014 0.00017 2.09189 A4 2.09354 0.00001 -0.00010 -0.00002 -0.00012 2.09342 A5 2.10075 -0.00001 0.00017 -0.00007 0.00010 2.10085 A6 2.08888 0.00000 -0.00008 0.00009 0.00001 2.08890 A7 2.13871 -0.00000 0.00060 -0.00000 0.00060 2.13931 A8 2.08498 -0.00000 -0.00029 -0.00008 -0.00037 2.08460 A9 2.05928 0.00001 -0.00030 0.00008 -0.00022 2.05906 A10 2.01898 0.00001 -0.00070 0.00016 -0.00054 2.01843 A11 2.02338 -0.00010 -0.00188 -0.00017 -0.00205 2.02132 A12 2.23878 0.00009 0.00256 0.00004 0.00261 2.24138 A13 2.13723 -0.00002 0.00017 -0.00032 -0.00015 2.13708 A14 2.13761 0.00010 0.00079 0.00041 0.00121 2.13881 A15 2.00721 -0.00009 -0.00092 -0.00011 -0.00103 2.00618 A16 2.09387 0.00001 0.00039 0.00012 0.00051 2.09437 A17 2.11657 0.00003 0.00006 0.00005 0.00011 2.11668 A18 2.07261 -0.00004 -0.00044 -0.00017 -0.00061 2.07200 A19 2.05635 0.00009 0.00028 0.00039 0.00067 2.05702 A20 2.04305 -0.00014 -0.00002 -0.00023 -0.00026 2.04279 A21 2.18296 0.00005 -0.00029 -0.00009 -0.00038 2.18258 A22 2.28086 -0.00018 0.00407 -0.00149 0.00258 2.28344 A23 1.99078 0.00005 -0.00220 0.00053 -0.00166 1.98911 A24 2.00835 0.00013 -0.00190 0.00098 -0.00092 2.00743 A25 2.08974 0.00001 -0.00108 0.00033 -0.00075 2.08899 A26 2.15750 -0.00008 0.00154 -0.00090 0.00063 2.15813 A27 2.03594 0.00008 -0.00044 0.00057 0.00012 2.03605 A28 2.17547 -0.00006 0.00023 -0.00023 0.00001 2.17547 A29 2.00587 0.00006 0.00026 0.00008 0.00034 2.00621 A30 2.10185 0.00001 -0.00050 0.00015 -0.00035 2.10150 D1 -0.01398 0.00000 0.00039 -0.00007 0.00032 -0.01367 D2 3.13313 0.00000 0.00042 -0.00005 0.00037 3.13350 D3 3.13618 0.00001 0.00017 0.00011 0.00028 3.13646 D4 0.00010 0.00001 0.00020 0.00014 0.00033 0.00044 D5 -0.00771 0.00000 -0.00027 0.00018 -0.00008 -0.00779 D6 -3.13137 0.00000 -0.00060 0.00011 -0.00048 -3.13186 D7 3.12540 -0.00000 -0.00004 -0.00001 -0.00005 3.12535 D8 0.00173 -0.00000 -0.00037 -0.00008 -0.00045 0.00129 D9 0.00601 -0.00001 0.00026 -0.00014 0.00012 0.00613 D10 -3.11266 -0.00001 -0.00017 -0.00014 -0.00031 -3.11297 D11 -3.14107 -0.00001 0.00023 -0.00016 0.00007 -3.14100 D12 0.02345 -0.00001 -0.00020 -0.00017 -0.00036 0.02309 D13 0.02251 0.00001 -0.00099 0.00023 -0.00076 0.02175 D14 -3.05600 -0.00001 -0.00084 -0.00020 -0.00104 -3.05704 D15 3.14150 0.00000 -0.00057 0.00023 -0.00033 3.14117 D16 0.06299 -0.00002 -0.00041 -0.00020 -0.00061 0.06237 D17 -0.04493 0.00000 0.00112 -0.00011 0.00102 -0.04391 D18 3.04303 -0.00000 0.00200 -0.00041 0.00159 3.04462 D19 3.02439 0.00001 0.00074 0.00038 0.00112 3.02551 D20 -0.17083 0.00001 0.00161 0.00007 0.00169 -0.16915 D21 2.71158 0.00003 0.01278 0.00078 0.01356 2.72514 D22 -0.33857 0.00004 0.01335 0.00035 0.01370 -0.32487 D23 -0.35759 0.00001 0.01312 0.00028 0.01340 -0.34418 D24 2.87545 0.00003 0.01370 -0.00015 0.01354 2.88899 D25 0.03873 -0.00000 -0.00051 -0.00009 -0.00060 0.03812 D26 -3.12035 -0.00000 -0.00018 -0.00002 -0.00021 -3.12056 D27 -3.05295 -0.00001 -0.00137 0.00017 -0.00120 -3.05414 D28 0.07117 -0.00001 -0.00105 0.00024 -0.00080 0.07036 D29 -0.72870 0.00008 0.00376 0.00093 0.00469 -0.72401 D30 2.45440 -0.00007 0.00458 -0.00061 0.00397 2.45837 D31 2.36296 0.00007 0.00461 0.00063 0.00524 2.36820 D32 -0.73713 -0.00007 0.00542 -0.00090 0.00452 -0.73260 D33 -3.06856 0.00001 0.00192 -0.00051 0.00140 -3.06716 D34 0.06973 0.00002 0.00386 -0.00093 0.00294 0.07267 D35 -0.01915 -0.00001 0.00133 -0.00009 0.00123 -0.01792 D36 3.11914 0.00000 0.00327 -0.00051 0.00277 3.12191 D37 0.00056 0.00007 0.00064 -0.00014 0.00050 0.00106 D38 -3.14046 -0.00006 -0.00046 -0.00038 -0.00084 -3.14130 D39 -3.13795 0.00006 -0.00119 0.00024 -0.00094 -3.13889 D40 0.00421 -0.00007 -0.00228 0.00001 -0.00228 0.00193 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.040425 0.001800 NO RMS Displacement 0.009202 0.001200 NO Predicted change in Energy=-1.314334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037536 0.002657 0.052973 2 6 0 0.143330 0.071492 1.441397 3 6 0 1.398908 0.078610 2.043264 4 6 0 2.596255 0.025582 1.301566 5 6 0 2.444711 -0.008090 -0.102965 6 6 0 1.196870 -0.041864 -0.718858 7 1 0 1.151186 -0.086658 -1.800698 8 7 0 3.593500 0.055844 -1.027220 9 8 0 4.498545 0.843819 -0.764405 10 8 0 3.546215 -0.657638 -2.028746 11 6 0 3.830984 -0.070234 2.087820 12 6 0 5.046959 -0.548473 1.762581 13 6 0 6.108728 -0.612864 2.791757 14 8 0 5.973257 -0.258926 3.950092 15 1 0 7.079231 -1.019470 2.438386 16 1 0 5.308525 -0.900962 0.770999 17 1 0 3.716523 0.227611 3.129759 18 1 0 1.471445 0.105400 3.126752 19 1 0 -0.749135 0.114504 2.058553 20 1 0 -0.934291 -0.008546 -0.430488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394150 0.000000 3 C 2.412543 1.392398 0.000000 4 C 2.847201 2.457336 1.409457 0.000000 5 C 2.412245 2.772677 2.389041 1.413084 0.000000 6 C 1.393471 2.406138 2.772121 2.458646 1.391967 7 H 2.164322 3.398818 3.855480 3.424159 2.135809 8 N 3.716790 4.242403 3.774205 2.533506 1.475822 9 O 4.612619 4.942666 4.251622 2.925141 2.319803 10 O 4.132841 4.914585 4.662001 3.529899 2.311678 11 C 4.305364 3.746563 2.437033 1.466946 2.593289 12 C 5.321731 4.953089 3.712181 2.558910 3.247147 13 C 6.688735 6.154493 4.818794 3.868559 4.708522 14 O 7.105544 6.355374 4.967352 4.301137 5.379667 15 H 7.504693 7.091608 5.798963 4.741473 5.381462 16 H 5.395871 5.298522 4.226502 2.914857 3.124494 17 H 4.801267 3.955079 2.563983 2.153626 3.481891 18 H 3.393342 2.146034 1.086244 2.145431 3.375085 19 H 2.157246 1.085922 2.148398 3.431119 3.858477 20 H 1.085498 2.161394 3.401597 3.932675 3.394838 6 7 8 9 10 6 C 0.000000 7 H 1.083730 0.000000 8 N 2.418361 2.565828 0.000000 9 O 3.418708 3.625534 1.228446 0.000000 10 O 2.759421 2.472689 1.230588 2.181710 0.000000 11 C 3.849260 4.722516 3.126622 3.068601 4.168003 12 C 4.608403 5.299743 3.203237 2.936816 4.079008 13 C 6.064388 6.778256 4.621485 4.166641 5.459462 14 O 6.682820 7.506905 5.525934 5.061353 6.464983 15 H 6.747301 7.347223 5.031604 4.515491 5.706872 16 H 4.456841 4.955824 2.662777 2.461259 3.317155 17 H 4.607941 5.566788 4.162345 4.019426 5.236683 18 H 3.858212 4.941580 4.664874 4.984947 5.609461 19 H 3.394908 4.306449 5.327656 6.003260 5.979319 20 H 2.150840 2.496556 4.567398 5.509421 4.801113 11 12 13 14 15 11 C 0.000000 12 C 1.346510 0.000000 13 C 2.445014 1.480102 0.000000 14 O 2.844819 2.393130 1.218755 0.000000 15 H 3.402213 2.192871 1.109989 2.021598 0.000000 16 H 2.146451 1.084389 2.192438 3.310696 2.435081 17 H 1.089702 2.059501 2.557985 2.450003 3.652535 18 H 2.584115 3.882372 4.704521 4.590962 5.760768 19 H 4.583937 5.841391 6.935196 6.993421 7.919185 20 H 5.390132 6.393467 7.768666 8.183299 8.571402 16 17 18 19 20 16 H 0.000000 17 H 3.061355 0.000000 18 H 4.613623 2.248404 0.000000 19 H 6.275685 4.593733 2.464165 0.000000 20 H 6.419714 5.861842 4.295870 2.498949 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 3.027013 -1.095780 0.108184 2 6 0 2.174969 -2.193955 0.000078 3 6 0 0.799471 -1.999725 -0.095056 4 6 0 0.212224 -0.718434 -0.094618 5 6 0 1.113362 0.367369 -0.018536 6 6 0 2.488542 0.189438 0.103082 7 1 0 3.122468 1.065361 0.176338 8 7 0 0.674743 1.772277 -0.127612 9 8 0 -0.173495 2.044802 -0.973368 10 8 0 1.224042 2.588875 0.611162 11 6 0 -1.254399 -0.687962 -0.090211 12 6 0 -2.114008 0.262290 0.323533 13 6 0 -3.569477 -0.005666 0.300911 14 8 0 -4.076093 -1.049499 -0.072073 15 1 0 -4.205192 0.831151 0.658235 16 1 0 -1.804324 1.237114 0.683687 17 1 0 -1.717526 -1.622550 -0.405663 18 1 0 0.141213 -2.861922 -0.151958 19 1 0 2.577305 -3.202580 -0.005266 20 1 0 4.101052 -1.231382 0.187921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984749 0.5812065 0.4074942 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 727.7625751682 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000144 -0.000061 0.001437 Ang= -0.17 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) = -627.460590675 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000055918 -0.000006307 -0.000071123 2 6 0.000036709 0.000005760 0.000051691 3 6 -0.000035925 0.000023283 -0.000005401 4 6 -0.000029364 -0.000024125 -0.000112662 5 6 0.000136308 -0.000019572 0.000030379 6 6 -0.000109718 -0.000002014 -0.000003448 7 1 0.000007710 0.000001477 0.000006915 8 7 0.000080525 0.000169513 0.000000452 9 8 -0.000129922 -0.000122348 0.000000412 10 8 -0.000021501 -0.000033020 0.000024869 11 6 0.000021276 0.000043904 0.000146419 12 6 0.000122714 -0.000034057 0.000006767 13 6 0.000005029 0.000046452 0.000009876 14 8 -0.000016202 -0.000012949 -0.000041928 15 1 -0.000033073 -0.000008133 -0.000005139 16 1 -0.000059039 0.000008976 -0.000015079 17 1 -0.000020063 -0.000031059 -0.000022444 18 1 -0.000002705 -0.000005422 -0.000003289 19 1 -0.000004011 -0.000005132 -0.000007137 20 1 -0.000004665 0.000004774 0.000009870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169513 RMS 0.000054962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174413 RMS 0.000032410 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.34D-06 DEPred=-1.31D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 6.2552D-01 8.9429D-02 Trust test= 1.02D+00 RLast= 2.98D-02 DXMaxT set to 3.72D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00098 0.00283 0.00484 0.01285 0.01360 Eigenvalues --- 0.01611 0.01764 0.01765 0.01766 0.01766 Eigenvalues --- 0.01768 0.01776 0.01908 0.02085 0.03134 Eigenvalues --- 0.08071 0.11358 0.13977 0.15807 0.15969 Eigenvalues --- 0.16001 0.16002 0.16151 0.16535 0.17574 Eigenvalues --- 0.21790 0.21817 0.22009 0.22459 0.23913 Eigenvalues --- 0.24778 0.25059 0.27171 0.28565 0.28812 Eigenvalues --- 0.32625 0.34644 0.34767 0.34800 0.34813 Eigenvalues --- 0.34817 0.34826 0.34871 0.36470 0.38171 Eigenvalues --- 0.39154 0.41362 0.41776 0.44360 0.48755 Eigenvalues --- 0.64081 0.66502 0.76057 0.84650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-4.58137525D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58361 -0.69408 -0.02776 0.10597 0.06323 RFO-DIIS coefs: -0.00113 -0.02985 Iteration 1 RMS(Cart)= 0.00202337 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00003 -0.00002 0.00011 0.00009 2.63465 R2 2.63328 -0.00006 -0.00016 -0.00004 -0.00020 2.63308 R3 2.05129 -0.00000 -0.00001 0.00001 -0.00000 2.05129 R4 2.63125 -0.00004 -0.00009 -0.00003 -0.00012 2.63113 R5 2.05209 -0.00000 -0.00000 0.00000 -0.00000 2.05209 R6 2.66349 0.00001 0.00001 0.00010 0.00010 2.66359 R7 2.05270 -0.00000 -0.00004 0.00002 -0.00002 2.05268 R8 2.67034 -0.00003 -0.00014 0.00006 -0.00008 2.67026 R9 2.77213 0.00006 0.00005 0.00015 0.00020 2.77233 R10 2.63044 0.00006 0.00002 0.00015 0.00017 2.63060 R11 2.78890 -0.00007 -0.00034 0.00006 -0.00028 2.78862 R12 2.04795 -0.00001 -0.00003 0.00001 -0.00002 2.04794 R13 2.32143 -0.00017 0.00000 -0.00021 -0.00021 2.32122 R14 2.32547 -0.00000 -0.00005 0.00010 0.00005 2.32552 R15 2.54453 0.00003 0.00012 -0.00003 0.00009 2.54463 R16 2.05924 -0.00003 -0.00010 -0.00001 -0.00011 2.05913 R17 2.79699 -0.00006 -0.00020 0.00002 -0.00019 2.79680 R18 2.04920 -0.00000 -0.00013 0.00005 -0.00007 2.04913 R19 2.30311 -0.00004 -0.00004 0.00002 -0.00002 2.30310 R20 2.09758 -0.00002 -0.00009 0.00002 -0.00007 2.09750 A1 2.08295 0.00000 -0.00007 0.00004 -0.00003 2.08293 A2 2.10831 -0.00001 -0.00002 -0.00006 -0.00008 2.10823 A3 2.09189 0.00001 0.00008 0.00002 0.00011 2.09200 A4 2.09342 0.00000 -0.00005 0.00004 -0.00001 2.09341 A5 2.10085 -0.00001 -0.00000 -0.00005 -0.00006 2.10079 A6 2.08890 0.00001 0.00005 0.00001 0.00007 2.08897 A7 2.13931 -0.00000 0.00015 -0.00006 0.00008 2.13939 A8 2.08460 -0.00000 -0.00009 0.00002 -0.00007 2.08454 A9 2.05906 0.00000 -0.00006 0.00004 -0.00002 2.05904 A10 2.01843 0.00000 -0.00014 0.00005 -0.00009 2.01834 A11 2.02132 -0.00000 -0.00039 0.00017 -0.00022 2.02111 A12 2.24138 0.00000 0.00055 -0.00024 0.00031 2.24169 A13 2.13708 -0.00001 0.00003 -0.00002 0.00000 2.13709 A14 2.13881 0.00003 0.00030 -0.00004 0.00027 2.13908 A15 2.00618 -0.00002 -0.00033 0.00008 -0.00026 2.00593 A16 2.09437 -0.00000 0.00009 -0.00004 0.00005 2.09442 A17 2.11668 0.00001 0.00004 0.00004 0.00008 2.11676 A18 2.07200 -0.00001 -0.00013 -0.00000 -0.00013 2.07187 A19 2.05702 -0.00001 0.00017 -0.00011 0.00007 2.05708 A20 2.04279 -0.00004 -0.00013 -0.00009 -0.00022 2.04257 A21 2.18258 0.00005 -0.00002 0.00019 0.00017 2.18275 A22 2.28344 -0.00011 0.00050 -0.00059 -0.00010 2.28335 A23 1.98911 0.00004 -0.00047 0.00034 -0.00013 1.98898 A24 2.00743 0.00007 -0.00001 0.00026 0.00024 2.00767 A25 2.08899 0.00001 -0.00018 0.00018 -0.00000 2.08899 A26 2.15813 -0.00007 0.00006 -0.00046 -0.00041 2.15773 A27 2.03605 0.00006 0.00012 0.00028 0.00041 2.03646 A28 2.17547 -0.00002 -0.00010 0.00003 -0.00007 2.17540 A29 2.00621 -0.00001 0.00007 -0.00007 -0.00000 2.00621 A30 2.10150 0.00003 0.00003 0.00004 0.00007 2.10157 D1 -0.01367 0.00000 0.00003 0.00006 0.00009 -0.01357 D2 3.13350 0.00000 0.00004 0.00025 0.00029 3.13379 D3 3.13646 0.00000 0.00007 -0.00009 -0.00001 3.13644 D4 0.00044 0.00000 0.00007 0.00011 0.00018 0.00062 D5 -0.00779 -0.00000 0.00005 -0.00028 -0.00023 -0.00803 D6 -3.13186 -0.00000 -0.00007 -0.00013 -0.00020 -3.13206 D7 3.12535 -0.00000 0.00001 -0.00014 -0.00013 3.12522 D8 0.00129 -0.00000 -0.00011 0.00002 -0.00010 0.00119 D9 0.00613 -0.00000 0.00002 0.00017 0.00019 0.00632 D10 -3.11297 0.00000 -0.00009 0.00027 0.00017 -3.11279 D11 -3.14100 -0.00000 0.00002 -0.00003 -0.00001 -3.14100 D12 0.02309 -0.00000 -0.00009 0.00007 -0.00002 0.02307 D13 0.02175 0.00000 -0.00015 -0.00016 -0.00031 0.02144 D14 -3.05704 -0.00000 -0.00037 0.00007 -0.00030 -3.05734 D15 3.14117 -0.00000 -0.00004 -0.00026 -0.00030 3.14087 D16 0.06237 -0.00001 -0.00026 -0.00003 -0.00029 0.06208 D17 -0.04391 0.00000 0.00024 -0.00007 0.00017 -0.04374 D18 3.04462 0.00000 0.00018 0.00030 0.00048 3.04510 D19 3.02551 0.00001 0.00045 -0.00032 0.00014 3.02564 D20 -0.16915 0.00001 0.00039 0.00006 0.00045 -0.16870 D21 2.72514 0.00002 0.00384 0.00002 0.00386 2.72900 D22 -0.32487 0.00002 0.00367 -0.00004 0.00362 -0.32125 D23 -0.34418 0.00001 0.00362 0.00027 0.00389 -0.34029 D24 2.88899 0.00001 0.00345 0.00021 0.00365 2.89265 D25 0.03812 0.00000 -0.00019 0.00029 0.00010 0.03822 D26 -3.12056 -0.00000 -0.00007 0.00014 0.00007 -3.12048 D27 -3.05414 -0.00000 -0.00015 -0.00005 -0.00020 -3.05435 D28 0.07036 -0.00000 -0.00003 -0.00020 -0.00023 0.07013 D29 -0.72401 0.00003 -0.00097 -0.00030 -0.00127 -0.72528 D30 2.45837 -0.00003 -0.00163 -0.00013 -0.00176 2.45662 D31 2.36820 0.00003 -0.00102 0.00005 -0.00097 2.36723 D32 -0.73260 -0.00003 -0.00168 0.00022 -0.00146 -0.73406 D33 -3.06716 -0.00001 -0.00006 -0.00028 -0.00034 -3.06750 D34 0.07267 -0.00001 0.00007 -0.00022 -0.00015 0.07252 D35 -0.01792 -0.00001 0.00010 -0.00021 -0.00011 -0.01803 D36 3.12191 -0.00001 0.00022 -0.00015 0.00007 3.12198 D37 0.00106 0.00001 -0.00048 -0.00011 -0.00058 0.00047 D38 -3.14130 -0.00001 -0.00117 0.00014 -0.00103 3.14085 D39 -3.13889 0.00000 -0.00060 -0.00016 -0.00076 -3.13965 D40 0.00193 -0.00002 -0.00129 0.00008 -0.00121 0.00073 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010523 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-2.211469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037558 0.003661 0.052828 2 6 0 0.143289 0.072320 1.441311 3 6 0 1.398771 0.078561 2.043239 4 6 0 2.596248 0.025023 1.301682 5 6 0 2.444764 -0.008609 -0.102812 6 6 0 1.196860 -0.041677 -0.718816 7 1 0 1.151355 -0.086551 -1.800651 8 7 0 3.593306 0.054208 -1.027212 9 8 0 4.498430 0.842274 -0.765468 10 8 0 3.545793 -0.660845 -2.027637 11 6 0 3.830743 -0.071302 2.088439 12 6 0 5.047705 -0.546533 1.762279 13 6 0 6.109091 -0.612146 2.791630 14 8 0 5.972640 -0.261292 3.950778 15 1 0 7.080085 -1.017008 2.437727 16 1 0 5.309906 -0.895393 0.769623 17 1 0 3.715075 0.223227 3.131127 18 1 0 1.471175 0.105056 3.126732 19 1 0 -0.749235 0.115691 2.058355 20 1 0 -0.934274 -0.006871 -0.430635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394195 0.000000 3 C 2.412519 1.392333 0.000000 4 C 2.847277 2.457385 1.409512 0.000000 5 C 2.412264 2.772662 2.388982 1.413040 0.000000 6 C 1.393366 2.406066 2.772034 2.458688 1.392056 7 H 2.164270 3.398787 3.855381 3.424125 2.135799 8 N 3.716501 4.242234 3.774155 2.533520 1.475672 9 O 4.612185 4.942667 4.252055 2.925629 2.319624 10 O 4.132507 4.914078 4.661379 3.529365 2.311412 11 C 4.305529 3.746561 2.437004 1.467052 2.593540 12 C 5.322265 4.953716 3.712735 2.558997 3.247034 13 C 6.689078 6.154889 4.819158 3.868591 4.708433 14 O 7.105590 6.355317 4.967342 4.301129 5.379716 15 H 7.505111 7.092152 5.799416 4.741437 5.381209 16 H 5.396271 5.299204 4.227015 2.914479 3.123550 17 H 4.800861 3.954226 2.563141 2.153584 3.482212 18 H 3.393292 2.145926 1.086233 2.145461 3.375019 19 H 2.157252 1.085921 2.148380 3.431185 3.858462 20 H 1.085498 2.161387 3.401536 3.932751 3.394904 6 7 8 9 10 6 C 0.000000 7 H 1.083721 0.000000 8 N 2.418110 2.565374 0.000000 9 O 3.418174 3.624531 1.228335 0.000000 10 O 2.759324 2.472786 1.230614 2.181733 0.000000 11 C 3.849532 4.722750 3.127205 3.070052 4.167835 12 C 4.608657 5.299773 3.202722 2.935983 4.078268 13 C 6.064543 6.778233 4.621337 4.166835 5.458773 14 O 6.682920 7.506947 5.526405 5.063016 6.464571 15 H 6.747398 7.347070 5.030997 4.514680 5.705923 16 H 4.456616 4.955207 2.660277 2.456520 3.315385 17 H 4.607997 5.566961 4.163553 4.022476 5.236706 18 H 3.858111 4.941467 4.664899 4.985678 5.608758 19 H 3.394809 4.306399 5.327492 6.003323 5.978763 20 H 2.150812 2.496626 4.567124 5.508850 4.800948 11 12 13 14 15 11 C 0.000000 12 C 1.346560 0.000000 13 C 2.444967 1.480003 0.000000 14 O 2.844666 2.392989 1.218746 0.000000 15 H 3.402145 2.192748 1.109950 2.021599 0.000000 16 H 2.146235 1.084351 2.192587 3.310747 2.435343 17 H 1.089644 2.059655 2.558207 2.450140 3.652708 18 H 2.583934 3.883023 4.704991 4.590910 5.761391 19 H 4.583892 5.842150 6.935711 6.993353 7.919923 20 H 5.390294 6.394074 7.769064 8.183335 8.571921 16 17 18 19 20 16 H 0.000000 17 H 3.061290 0.000000 18 H 4.614403 2.247014 0.000000 19 H 6.276648 4.592654 2.464095 0.000000 20 H 6.420271 5.861360 4.295763 2.498867 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 3.027152 -1.095518 0.107405 2 6 0 2.175132 -2.193824 -0.000147 3 6 0 0.799634 -1.999731 -0.094609 4 6 0 0.212163 -0.718481 -0.094258 5 6 0 1.113221 0.367360 -0.018589 6 6 0 2.488549 0.189531 0.102532 7 1 0 3.122308 1.065584 0.175552 8 7 0 0.674824 1.772219 -0.127155 9 8 0 -0.172805 2.045323 -0.973173 10 8 0 1.223534 2.588102 0.612887 11 6 0 -1.254576 -0.688555 -0.089490 12 6 0 -2.114351 0.263139 0.320741 13 6 0 -3.569672 -0.005173 0.299334 14 8 0 -4.076076 -1.050343 -0.070147 15 1 0 -4.205428 0.832481 0.654495 16 1 0 -1.804411 1.239312 0.676887 17 1 0 -1.717287 -1.624524 -0.401235 18 1 0 0.141473 -2.862029 -0.150911 19 1 0 2.577605 -3.202393 -0.005387 20 1 0 4.101232 -1.231093 0.186628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1985470 0.5812063 0.4074783 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 727.7738962057 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000020 -0.000009 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) = -627.460590947 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000001992 -0.000002469 -0.000010411 2 6 0.000006434 -0.000004508 0.000016426 3 6 -0.000017020 0.000011206 -0.000004948 4 6 0.000005937 -0.000011119 -0.000002790 5 6 0.000024474 -0.000000102 0.000005046 6 6 -0.000016672 0.000007980 -0.000003746 7 1 -0.000002914 -0.000000766 0.000001004 8 7 0.000002183 -0.000001602 -0.000018207 9 8 -0.000021121 -0.000012043 -0.000009460 10 8 0.000014547 0.000015564 0.000007867 11 6 -0.000013177 0.000004595 0.000012344 12 6 0.000037191 0.000004391 -0.000005440 13 6 -0.000007225 -0.000012416 0.000016067 14 8 -0.000000892 0.000007244 -0.000008397 15 1 -0.000001392 0.000004906 -0.000008687 16 1 -0.000005764 -0.000005902 0.000010721 17 1 -0.000005107 -0.000007303 0.000000235 18 1 0.000001665 -0.000000012 0.000002484 19 1 -0.000001184 0.000001434 -0.000002971 20 1 -0.000001956 0.000000922 0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037191 RMS 0.000010285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032367 RMS 0.000009610 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -2.72D-07 DEPred=-2.21D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.39D-03 DXMaxT set to 3.72D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 0 Eigenvalues --- 0.00083 0.00274 0.00484 0.01280 0.01370 Eigenvalues --- 0.01619 0.01762 0.01765 0.01766 0.01766 Eigenvalues --- 0.01769 0.01779 0.01904 0.02091 0.03097 Eigenvalues --- 0.08474 0.11527 0.13779 0.15833 0.15966 Eigenvalues --- 0.15982 0.16002 0.16082 0.16292 0.18239 Eigenvalues --- 0.21796 0.21821 0.22021 0.22661 0.24187 Eigenvalues --- 0.25109 0.25615 0.27273 0.28379 0.28796 Eigenvalues --- 0.32955 0.34610 0.34686 0.34802 0.34813 Eigenvalues --- 0.34818 0.34839 0.34890 0.35824 0.38321 Eigenvalues --- 0.39031 0.41141 0.41809 0.44946 0.48937 Eigenvalues --- 0.62485 0.67134 0.76145 0.84479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.27304833D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.89037 0.45844 -0.49672 0.06872 0.07335 RFO-DIIS coefs: 0.03731 -0.03147 0.00000 Iteration 1 RMS(Cart)= 0.00041986 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00000 0.00001 -0.00001 0.00000 2.63465 R2 2.63308 -0.00000 -0.00000 -0.00000 -0.00000 2.63308 R3 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R4 2.63113 -0.00001 -0.00002 -0.00001 -0.00003 2.63110 R5 2.05209 -0.00000 0.00000 -0.00000 -0.00000 2.05209 R6 2.66359 0.00001 0.00006 -0.00002 0.00003 2.66362 R7 2.05268 0.00000 0.00000 0.00000 0.00001 2.05269 R8 2.67026 0.00002 0.00010 -0.00005 0.00005 2.67031 R9 2.77233 0.00001 0.00013 -0.00013 0.00000 2.77233 R10 2.63060 0.00002 0.00010 -0.00006 0.00004 2.63065 R11 2.78862 0.00001 0.00009 -0.00008 0.00001 2.78863 R12 2.04794 -0.00000 -0.00001 0.00000 -0.00000 2.04793 R13 2.32122 -0.00003 -0.00007 0.00002 -0.00006 2.32116 R14 2.32552 -0.00002 0.00004 -0.00007 -0.00002 2.32550 R15 2.54463 0.00002 0.00001 0.00003 0.00004 2.54467 R16 2.05913 -0.00000 -0.00002 0.00002 -0.00001 2.05912 R17 2.79680 -0.00001 0.00001 -0.00004 -0.00003 2.79677 R18 2.04913 -0.00001 -0.00001 -0.00002 -0.00003 2.04910 R19 2.30310 -0.00001 0.00002 -0.00004 -0.00001 2.30308 R20 2.09750 -0.00000 -0.00001 0.00001 -0.00000 2.09750 A1 2.08293 0.00000 0.00001 -0.00002 -0.00000 2.08293 A2 2.10823 -0.00000 -0.00002 0.00001 -0.00002 2.10821 A3 2.09200 0.00000 0.00001 0.00001 0.00002 2.09202 A4 2.09341 -0.00000 -0.00000 -0.00002 -0.00002 2.09339 A5 2.10079 -0.00000 -0.00000 -0.00001 -0.00001 2.10079 A6 2.08897 0.00000 0.00001 0.00002 0.00003 2.08899 A7 2.13939 0.00001 0.00002 0.00003 0.00005 2.13944 A8 2.08454 -0.00000 -0.00003 0.00001 -0.00002 2.08452 A9 2.05904 -0.00001 0.00000 -0.00004 -0.00003 2.05901 A10 2.01834 -0.00000 0.00001 -0.00003 -0.00002 2.01832 A11 2.02111 -0.00003 -0.00010 -0.00001 -0.00011 2.02100 A12 2.24169 0.00003 0.00010 0.00004 0.00015 2.24184 A13 2.13709 -0.00001 -0.00008 0.00004 -0.00004 2.13705 A14 2.13908 0.00002 0.00009 -0.00001 0.00008 2.13916 A15 2.00593 -0.00001 -0.00002 -0.00003 -0.00005 2.00588 A16 2.09442 0.00001 0.00004 -0.00000 0.00003 2.09445 A17 2.11676 -0.00001 -0.00002 -0.00002 -0.00004 2.11673 A18 2.07187 0.00000 -0.00002 0.00002 0.00001 2.07188 A19 2.05708 -0.00001 0.00004 -0.00011 -0.00007 2.05702 A20 2.04257 0.00002 0.00003 0.00005 0.00007 2.04264 A21 2.18275 -0.00001 -0.00006 0.00005 -0.00001 2.18274 A22 2.28335 0.00002 -0.00009 0.00026 0.00017 2.28352 A23 1.98898 -0.00001 0.00004 -0.00015 -0.00011 1.98887 A24 2.00767 -0.00001 0.00005 -0.00010 -0.00005 2.00762 A25 2.08899 -0.00000 0.00003 -0.00006 -0.00003 2.08896 A26 2.15773 0.00000 -0.00011 0.00012 0.00001 2.15774 A27 2.03646 0.00000 0.00008 -0.00006 0.00002 2.03648 A28 2.17540 -0.00000 -0.00000 0.00002 0.00001 2.17542 A29 2.00621 -0.00001 -0.00006 0.00000 -0.00006 2.00614 A30 2.10157 0.00001 0.00007 -0.00002 0.00005 2.10162 D1 -0.01357 -0.00000 -0.00001 -0.00001 -0.00001 -0.01358 D2 3.13379 -0.00000 -0.00011 0.00003 -0.00008 3.13371 D3 3.13644 0.00000 0.00007 -0.00003 0.00004 3.13649 D4 0.00062 -0.00000 -0.00004 0.00002 -0.00002 0.00060 D5 -0.00803 0.00000 0.00010 -0.00005 0.00004 -0.00798 D6 -3.13206 0.00000 0.00006 -0.00002 0.00005 -3.13201 D7 3.12522 -0.00000 0.00002 -0.00003 -0.00001 3.12521 D8 0.00119 -0.00000 -0.00001 0.00000 -0.00001 0.00118 D9 0.00632 -0.00000 -0.00011 0.00004 -0.00006 0.00626 D10 -3.11279 -0.00000 -0.00009 0.00005 -0.00004 -3.11283 D11 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D12 0.02307 0.00000 0.00002 0.00001 0.00002 0.02309 D13 0.02144 0.00000 0.00012 -0.00002 0.00010 0.02154 D14 -3.05734 -0.00000 -0.00006 -0.00009 -0.00014 -3.05749 D15 3.14087 0.00000 0.00010 -0.00002 0.00008 3.14095 D16 0.06208 -0.00000 -0.00008 -0.00009 -0.00017 0.06191 D17 -0.04374 -0.00000 -0.00002 -0.00004 -0.00007 -0.04381 D18 3.04510 -0.00001 -0.00019 -0.00008 -0.00027 3.04483 D19 3.02564 0.00000 0.00017 0.00003 0.00020 3.02584 D20 -0.16870 -0.00000 0.00000 -0.00001 -0.00000 -0.16870 D21 2.72900 -0.00000 0.00077 0.00012 0.00088 2.72988 D22 -0.32125 0.00000 0.00084 -0.00005 0.00079 -0.32046 D23 -0.34029 -0.00001 0.00057 0.00004 0.00061 -0.33968 D24 2.89265 -0.00000 0.00064 -0.00012 0.00052 2.89317 D25 0.03822 -0.00000 -0.00008 0.00008 -0.00000 0.03822 D26 -3.12048 -0.00000 -0.00005 0.00005 -0.00000 -3.12049 D27 -3.05435 0.00000 0.00007 0.00012 0.00019 -3.05416 D28 0.07013 0.00000 0.00010 0.00008 0.00018 0.07032 D29 -0.72528 -0.00000 0.00018 -0.00004 0.00014 -0.72514 D30 2.45662 0.00000 0.00012 0.00007 0.00019 2.45681 D31 2.36723 -0.00001 0.00002 -0.00007 -0.00005 2.36718 D32 -0.73406 -0.00000 -0.00003 0.00004 0.00000 -0.73406 D33 -3.06750 -0.00000 -0.00001 -0.00017 -0.00018 -3.06768 D34 0.07252 -0.00001 -0.00005 -0.00026 -0.00031 0.07221 D35 -0.01803 -0.00001 -0.00008 -0.00001 -0.00009 -0.01812 D36 3.12198 -0.00001 -0.00012 -0.00010 -0.00022 3.12176 D37 0.00047 -0.00001 -0.00036 -0.00001 -0.00037 0.00010 D38 3.14085 0.00000 -0.00011 -0.00010 -0.00021 3.14064 D39 -3.13965 -0.00001 -0.00032 0.00007 -0.00025 -3.13990 D40 0.00073 0.00001 -0.00007 -0.00002 -0.00009 0.00064 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001856 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-2.405495D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037506 0.003871 0.052874 2 6 0 0.143340 0.072490 1.441354 3 6 0 1.398859 0.078467 2.043170 4 6 0 2.596313 0.024623 1.301565 5 6 0 2.444739 -0.008903 -0.102947 6 6 0 1.196748 -0.041673 -0.718843 7 1 0 1.151125 -0.086476 -1.800674 8 7 0 3.593157 0.053965 -1.027507 9 8 0 4.498336 0.841898 -0.765692 10 8 0 3.545482 -0.660824 -2.028098 11 6 0 3.830741 -0.071759 2.088420 12 6 0 5.047989 -0.546375 1.762342 13 6 0 6.109142 -0.611905 2.791918 14 8 0 5.972388 -0.261182 3.951062 15 1 0 7.080302 -1.016437 2.438098 16 1 0 5.310522 -0.894873 0.769663 17 1 0 3.714758 0.222245 3.131217 18 1 0 1.471342 0.104967 3.126662 19 1 0 -0.749138 0.116091 2.058447 20 1 0 -0.934368 -0.006416 -0.430512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394197 0.000000 3 C 2.412494 1.392317 0.000000 4 C 2.847306 2.457420 1.409530 0.000000 5 C 2.412305 2.772712 2.388999 1.413065 0.000000 6 C 1.393364 2.406066 2.772003 2.458704 1.392079 7 H 2.164244 3.398772 3.855350 3.424150 2.135822 8 N 3.716502 4.242270 3.774202 2.533601 1.475678 9 O 4.612087 4.942574 4.251975 2.925608 2.319559 10 O 4.132573 4.914206 4.661519 3.529506 2.311458 11 C 4.305554 3.746523 2.436938 1.467053 2.593654 12 C 5.322592 4.953949 3.712875 2.559115 3.247320 13 C 6.689268 6.154934 4.819128 3.868628 4.708684 14 O 7.105557 6.355138 4.967150 4.301093 5.379864 15 H 7.505418 7.092299 5.799446 4.741484 5.381494 16 H 5.396872 5.299692 4.227330 2.914674 3.123956 17 H 4.800632 3.953870 2.562792 2.153509 3.482269 18 H 3.393269 2.145905 1.086236 2.145459 3.375032 19 H 2.157250 1.085920 2.148381 3.431221 3.858510 20 H 1.085499 2.161380 3.401508 3.932780 3.394948 6 7 8 9 10 6 C 0.000000 7 H 1.083720 0.000000 8 N 2.418098 2.565353 0.000000 9 O 3.418095 3.624485 1.228305 0.000000 10 O 2.759357 2.472760 1.230601 2.181690 0.000000 11 C 3.849617 4.722882 3.127499 3.070246 4.168224 12 C 4.609019 5.300202 3.203154 2.936047 4.078978 13 C 6.064835 6.778637 4.621857 4.167112 5.459606 14 O 6.683033 7.507168 5.526862 5.063337 6.465287 15 H 6.747788 7.347596 5.031536 4.514889 5.706866 16 H 4.457212 4.955878 2.660725 2.456284 3.316265 17 H 4.607927 5.566963 4.163903 4.022918 5.237079 18 H 3.858084 4.941440 4.664956 4.985597 5.608925 19 H 3.394805 4.306373 5.327523 6.003211 5.978897 20 H 2.150821 2.496605 4.567114 5.508744 4.800998 11 12 13 14 15 11 C 0.000000 12 C 1.346581 0.000000 13 C 2.444949 1.479989 0.000000 14 O 2.844638 2.392978 1.218738 0.000000 15 H 3.402108 2.192693 1.109949 2.021619 0.000000 16 H 2.146250 1.084336 2.192573 3.310729 2.435277 17 H 1.089641 2.059637 2.558126 2.450049 3.652621 18 H 2.583784 3.883042 4.704800 4.590546 5.761258 19 H 4.583828 5.842364 6.935702 6.993085 7.920030 20 H 5.390320 6.394432 7.769279 8.183298 8.572281 16 17 18 19 20 16 H 0.000000 17 H 3.061267 0.000000 18 H 4.614588 2.246483 0.000000 19 H 6.277140 4.592218 2.464090 0.000000 20 H 6.420937 5.861106 4.295734 2.498847 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 3.026971 -1.096035 0.107156 2 6 0 2.174707 -2.194162 -0.000307 3 6 0 0.799249 -1.999759 -0.094503 4 6 0 0.211990 -0.718393 -0.093895 5 6 0 1.113296 0.367285 -0.018377 6 6 0 2.488630 0.189123 0.102445 7 1 0 3.122616 1.065018 0.175359 8 7 0 0.675293 1.772266 -0.127039 9 8 0 -0.172396 2.045430 -0.972934 10 8 0 1.224369 2.588147 0.612713 11 6 0 -1.254748 -0.688374 -0.089058 12 6 0 -2.114626 0.263542 0.320508 13 6 0 -3.569912 -0.004880 0.299049 14 8 0 -4.076224 -1.050155 -0.070235 15 1 0 -4.205708 0.832900 0.653838 16 1 0 -1.804785 1.239885 0.676228 17 1 0 -1.717427 -1.624549 -0.400219 18 1 0 0.140900 -2.861919 -0.150775 19 1 0 2.576983 -3.202808 -0.005742 20 1 0 4.101039 -1.231851 0.186133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984932 0.5811780 0.4074447 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 727.7636220206 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 0.000072 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) = -627.460590965 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.000001143 -0.000001551 -0.000005451 2 6 0.000001804 -0.000001234 0.000005785 3 6 -0.000007216 -0.000003003 -0.000000134 4 6 0.000001822 0.000004695 -0.000004470 5 6 0.000002047 0.000000456 0.000005981 6 6 -0.000005457 0.000003217 0.000000740 7 1 0.000000725 -0.000000144 -0.000000220 8 7 -0.000018814 -0.000019357 -0.000005954 9 8 0.000018012 0.000013658 0.000000998 10 8 0.000004728 0.000004420 0.000000757 11 6 -0.000000918 -0.000001933 0.000000476 12 6 0.000002214 0.000000798 -0.000000119 13 6 0.000000152 -0.000003873 -0.000002429 14 8 -0.000000876 0.000002630 0.000005390 15 1 0.000002091 0.000000848 -0.000000886 16 1 -0.000001418 0.000000465 -0.000000339 17 1 0.000000154 0.000000023 0.000000315 18 1 0.000000775 -0.000000288 0.000000048 19 1 -0.000000587 0.000000591 -0.000001139 20 1 -0.000000381 -0.000000420 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019357 RMS 0.000005257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021938 RMS 0.000002915 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -1.86D-08 DEPred=-2.41D-08 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.71D-03 DXMaxT set to 3.72D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 -1 -1 0 0 -1 1 1 0 ITU= 0 Eigenvalues --- 0.00095 0.00276 0.00480 0.01288 0.01525 Eigenvalues --- 0.01688 0.01756 0.01766 0.01766 0.01767 Eigenvalues --- 0.01771 0.01789 0.01949 0.02133 0.02801 Eigenvalues --- 0.08267 0.11588 0.13109 0.15709 0.15850 Eigenvalues --- 0.15981 0.16003 0.16065 0.16238 0.18221 Eigenvalues --- 0.21786 0.21961 0.22038 0.22638 0.24241 Eigenvalues --- 0.24742 0.26630 0.27215 0.28529 0.28885 Eigenvalues --- 0.33033 0.34660 0.34742 0.34797 0.34813 Eigenvalues --- 0.34818 0.34834 0.34877 0.36892 0.38393 Eigenvalues --- 0.38828 0.41101 0.41779 0.45565 0.49315 Eigenvalues --- 0.64323 0.67530 0.76089 0.85399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.70927221D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.99518 0.05701 -0.04887 0.00406 0.00197 RFO-DIIS coefs: -0.00936 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035852 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00000 0.00000 0.00000 0.00000 2.63465 R2 2.63308 -0.00000 -0.00002 0.00001 -0.00001 2.63307 R3 2.05129 0.00000 -0.00000 0.00000 -0.00000 2.05129 R4 2.63110 -0.00000 -0.00001 -0.00000 -0.00001 2.63109 R5 2.05209 -0.00000 0.00000 -0.00000 -0.00000 2.05209 R6 2.66362 0.00000 0.00001 0.00001 0.00002 2.66365 R7 2.05269 0.00000 -0.00000 0.00000 -0.00000 2.05269 R8 2.67031 -0.00000 0.00000 0.00001 0.00001 2.67032 R9 2.77233 0.00000 0.00001 0.00000 0.00001 2.77234 R10 2.63065 0.00000 0.00001 0.00001 0.00002 2.63067 R11 2.78863 0.00001 -0.00002 0.00003 0.00001 2.78863 R12 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R13 2.32116 0.00002 -0.00000 0.00004 0.00004 2.32120 R14 2.32550 -0.00000 0.00000 -0.00001 -0.00001 2.32549 R15 2.54467 0.00000 0.00001 0.00000 0.00001 2.54468 R16 2.05912 0.00000 -0.00000 0.00000 0.00000 2.05912 R17 2.79677 0.00000 -0.00001 0.00001 0.00000 2.79678 R18 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04908 R19 2.30308 0.00001 0.00000 0.00001 0.00001 2.30309 R20 2.09750 0.00000 -0.00000 0.00001 0.00000 2.09750 A1 2.08293 -0.00000 -0.00001 0.00000 -0.00001 2.08292 A2 2.10821 -0.00000 0.00000 -0.00000 -0.00000 2.10821 A3 2.09202 0.00000 0.00001 0.00000 0.00001 2.09203 A4 2.09339 -0.00000 -0.00000 -0.00001 -0.00001 2.09338 A5 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A6 2.08899 0.00000 0.00000 0.00001 0.00001 2.08900 A7 2.13944 0.00000 0.00002 0.00001 0.00003 2.13947 A8 2.08452 0.00000 -0.00001 0.00000 -0.00001 2.08451 A9 2.05901 -0.00000 -0.00001 -0.00001 -0.00002 2.05899 A10 2.01832 -0.00000 -0.00002 -0.00000 -0.00002 2.01829 A11 2.02100 -0.00000 -0.00006 -0.00001 -0.00008 2.02092 A12 2.24184 0.00000 0.00009 0.00001 0.00010 2.24194 A13 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A14 2.13916 0.00000 0.00004 0.00001 0.00005 2.13921 A15 2.00588 -0.00000 -0.00004 -0.00000 -0.00004 2.00584 A16 2.09445 0.00000 0.00001 0.00001 0.00003 2.09448 A17 2.11673 -0.00000 0.00001 -0.00001 -0.00000 2.11672 A18 2.07188 -0.00000 -0.00002 -0.00000 -0.00002 2.07185 A19 2.05702 0.00000 0.00002 -0.00000 0.00002 2.05703 A20 2.04264 0.00000 -0.00001 0.00004 0.00002 2.04267 A21 2.18274 -0.00001 -0.00000 -0.00004 -0.00004 2.18270 A22 2.28352 0.00000 0.00009 0.00002 0.00012 2.28363 A23 1.98887 -0.00000 -0.00006 -0.00000 -0.00007 1.98881 A24 2.00762 -0.00000 -0.00003 -0.00002 -0.00005 2.00757 A25 2.08896 0.00000 -0.00003 -0.00000 -0.00003 2.08893 A26 2.15774 -0.00000 0.00001 0.00001 0.00002 2.15777 A27 2.03648 0.00000 0.00001 -0.00001 0.00001 2.03649 A28 2.17542 -0.00000 0.00000 -0.00000 -0.00000 2.17542 A29 2.00614 0.00000 0.00001 -0.00001 -0.00000 2.00614 A30 2.10162 0.00000 -0.00001 0.00001 0.00000 2.10162 D1 -0.01358 -0.00000 0.00001 -0.00000 0.00001 -0.01358 D2 3.13371 -0.00000 0.00003 -0.00005 -0.00002 3.13369 D3 3.13649 -0.00000 -0.00000 0.00000 0.00000 3.13649 D4 0.00060 -0.00000 0.00001 -0.00004 -0.00002 0.00058 D5 -0.00798 0.00000 -0.00002 0.00004 0.00002 -0.00797 D6 -3.13201 -0.00000 -0.00003 -0.00002 -0.00005 -3.13206 D7 3.12521 0.00000 -0.00001 0.00003 0.00002 3.12523 D8 0.00118 -0.00000 -0.00002 -0.00003 -0.00004 0.00114 D9 0.00626 0.00000 0.00002 -0.00000 0.00002 0.00628 D10 -3.11283 -0.00000 0.00001 -0.00002 -0.00002 -3.11285 D11 -3.14100 0.00000 0.00001 0.00004 0.00005 -3.14096 D12 0.02309 0.00000 -0.00001 0.00002 0.00001 0.02310 D13 0.02154 -0.00000 -0.00005 -0.00002 -0.00007 0.02148 D14 -3.05749 0.00000 -0.00004 0.00002 -0.00002 -3.05751 D15 3.14095 -0.00000 -0.00003 -0.00000 -0.00003 3.14091 D16 0.06191 0.00000 -0.00002 0.00004 0.00002 0.06193 D17 -0.04381 0.00000 0.00004 0.00005 0.00009 -0.04372 D18 3.04483 0.00000 0.00009 0.00005 0.00014 3.04496 D19 3.02584 0.00000 0.00002 0.00001 0.00003 3.02587 D20 -0.16870 0.00000 0.00007 0.00000 0.00007 -0.16863 D21 2.72988 0.00000 0.00052 -0.00002 0.00050 2.73038 D22 -0.32046 -0.00000 0.00050 -0.00003 0.00047 -0.31999 D23 -0.33968 0.00000 0.00054 0.00003 0.00056 -0.33912 D24 2.89317 0.00000 0.00051 0.00002 0.00053 2.89369 D25 0.03822 -0.00000 -0.00001 -0.00006 -0.00007 0.03815 D26 -3.12049 -0.00000 0.00001 -0.00001 -0.00001 -3.12049 D27 -3.05416 -0.00000 -0.00005 -0.00006 -0.00011 -3.05428 D28 0.07032 -0.00000 -0.00004 -0.00001 -0.00005 0.07027 D29 -0.72514 -0.00000 0.00012 -0.00001 0.00011 -0.72503 D30 2.45681 0.00000 0.00010 0.00000 0.00010 2.45691 D31 2.36718 -0.00000 0.00016 -0.00001 0.00015 2.36733 D32 -0.73406 0.00000 0.00014 0.00000 0.00014 -0.73392 D33 -3.06768 -0.00000 0.00003 -0.00003 -0.00001 -3.06768 D34 0.07221 -0.00000 0.00008 -0.00003 0.00005 0.07226 D35 -0.01812 0.00000 0.00005 -0.00002 0.00003 -0.01810 D36 3.12176 0.00000 0.00010 -0.00002 0.00008 3.12184 D37 0.00010 -0.00000 0.00006 -0.00004 0.00003 0.00013 D38 3.14064 0.00000 0.00002 0.00003 0.00006 3.14069 D39 -3.13990 -0.00000 0.00002 -0.00004 -0.00002 -3.13992 D40 0.00064 0.00000 -0.00002 0.00003 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.877324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3923 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4131 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4671 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4757 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2283 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2306 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3466 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.48 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0843 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2187 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3428 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7916 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9425 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.3663 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6904 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5809 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.4343 -DE/DX = 0.0 ! ! A9 A(4,3,18) 117.9727 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.641 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.7947 -DE/DX = 0.0 ! ! A12 A(5,4,11) 128.4479 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4438 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5647 -DE/DX = 0.0 ! ! A15 A(6,5,8) 114.9285 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0033 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2795 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7097 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.8583 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.0349 -DE/DX = 0.0 ! ! A21 A(9,8,10) 125.0619 -DE/DX = 0.0 ! ! A22 A(4,11,12) 130.8359 -DE/DX = 0.0 ! ! A23 A(4,11,17) 113.954 -DE/DX = 0.0 ! ! A24 A(12,11,17) 115.028 -DE/DX = 0.0 ! ! A25 A(11,12,13) 119.6885 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.6297 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.6818 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.6423 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.9436 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7784 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.5485 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.7075 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.0344 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4573 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4511 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.0614 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.0676 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3585 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -178.3522 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.9662 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 1.3232 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.2344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -175.1811 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.963 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 3.5475 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -2.5103 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 174.4557 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 173.368 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -9.666 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 156.4106 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -18.3609 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -19.4624 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 165.7661 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 2.1898 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.7907 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -174.9906 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 4.0289 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -41.5474 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 140.7648 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 135.6293 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -42.0585 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -175.7649 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 4.1372 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -1.0384 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 178.8637 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0059 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 179.9451 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -179.9028 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 0.0364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037506 0.003871 0.052874 2 6 0 0.143340 0.072490 1.441354 3 6 0 1.398859 0.078467 2.043170 4 6 0 2.596313 0.024623 1.301565 5 6 0 2.444739 -0.008903 -0.102947 6 6 0 1.196748 -0.041673 -0.718843 7 1 0 1.151125 -0.086476 -1.800674 8 7 0 3.593157 0.053965 -1.027507 9 8 0 4.498336 0.841898 -0.765692 10 8 0 3.545482 -0.660824 -2.028098 11 6 0 3.830741 -0.071759 2.088420 12 6 0 5.047989 -0.546375 1.762342 13 6 0 6.109142 -0.611905 2.791918 14 8 0 5.972388 -0.261182 3.951062 15 1 0 7.080302 -1.016437 2.438098 16 1 0 5.310522 -0.894873 0.769663 17 1 0 3.714758 0.222245 3.131217 18 1 0 1.471342 0.104967 3.126662 19 1 0 -0.749138 0.116091 2.058447 20 1 0 -0.934368 -0.006416 -0.430512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394197 0.000000 3 C 2.412494 1.392317 0.000000 4 C 2.847306 2.457420 1.409530 0.000000 5 C 2.412305 2.772712 2.388999 1.413065 0.000000 6 C 1.393364 2.406066 2.772003 2.458704 1.392079 7 H 2.164244 3.398772 3.855350 3.424150 2.135822 8 N 3.716502 4.242270 3.774202 2.533601 1.475678 9 O 4.612087 4.942574 4.251975 2.925608 2.319559 10 O 4.132573 4.914206 4.661519 3.529506 2.311458 11 C 4.305554 3.746523 2.436938 1.467053 2.593654 12 C 5.322592 4.953949 3.712875 2.559115 3.247320 13 C 6.689268 6.154934 4.819128 3.868628 4.708684 14 O 7.105557 6.355138 4.967150 4.301093 5.379864 15 H 7.505418 7.092299 5.799446 4.741484 5.381494 16 H 5.396872 5.299692 4.227330 2.914674 3.123956 17 H 4.800632 3.953870 2.562792 2.153509 3.482269 18 H 3.393269 2.145905 1.086236 2.145459 3.375032 19 H 2.157250 1.085920 2.148381 3.431221 3.858510 20 H 1.085499 2.161380 3.401508 3.932780 3.394948 6 7 8 9 10 6 C 0.000000 7 H 1.083720 0.000000 8 N 2.418098 2.565353 0.000000 9 O 3.418095 3.624485 1.228305 0.000000 10 O 2.759357 2.472760 1.230601 2.181690 0.000000 11 C 3.849617 4.722882 3.127499 3.070246 4.168224 12 C 4.609019 5.300202 3.203154 2.936047 4.078978 13 C 6.064835 6.778637 4.621857 4.167112 5.459606 14 O 6.683033 7.507168 5.526862 5.063337 6.465287 15 H 6.747788 7.347596 5.031536 4.514889 5.706866 16 H 4.457212 4.955878 2.660725 2.456284 3.316265 17 H 4.607927 5.566963 4.163903 4.022918 5.237079 18 H 3.858084 4.941440 4.664956 4.985597 5.608925 19 H 3.394805 4.306373 5.327523 6.003211 5.978897 20 H 2.150821 2.496605 4.567114 5.508744 4.800998 11 12 13 14 15 11 C 0.000000 12 C 1.346581 0.000000 13 C 2.444949 1.479989 0.000000 14 O 2.844638 2.392978 1.218738 0.000000 15 H 3.402108 2.192693 1.109949 2.021619 0.000000 16 H 2.146250 1.084336 2.192573 3.310729 2.435277 17 H 1.089641 2.059637 2.558126 2.450049 3.652621 18 H 2.583784 3.883042 4.704800 4.590546 5.761258 19 H 4.583828 5.842364 6.935702 6.993085 7.920030 20 H 5.390320 6.394432 7.769279 8.183298 8.572281 16 17 18 19 20 16 H 0.000000 17 H 3.061267 0.000000 18 H 4.614588 2.246483 0.000000 19 H 6.277140 4.592218 2.464090 0.000000 20 H 6.420937 5.861106 4.295734 2.498847 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 3.026971 -1.096035 0.107156 2 6 0 2.174707 -2.194162 -0.000307 3 6 0 0.799249 -1.999759 -0.094503 4 6 0 0.211990 -0.718393 -0.093895 5 6 0 1.113296 0.367285 -0.018377 6 6 0 2.488630 0.189123 0.102445 7 1 0 3.122616 1.065018 0.175359 8 7 0 0.675293 1.772266 -0.127039 9 8 0 -0.172396 2.045430 -0.972934 10 8 0 1.224369 2.588147 0.612713 11 6 0 -1.254748 -0.688374 -0.089058 12 6 0 -2.114626 0.263542 0.320508 13 6 0 -3.569912 -0.004880 0.299049 14 8 0 -4.076224 -1.050155 -0.070235 15 1 0 -4.205708 0.832900 0.653838 16 1 0 -1.804785 1.239885 0.676228 17 1 0 -1.717427 -1.624549 -0.400219 18 1 0 0.140900 -2.861919 -0.150775 19 1 0 2.576983 -3.202808 -0.005742 20 1 0 4.101039 -1.231851 0.186133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984932 0.5811780 0.4074447 ********************************************************************** 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 -- -19.19343 -19.19320 -19.14776 -14.58264 -10.27789 Alpha occ. eigenvalues -- -10.27044 -10.24734 -10.23255 -10.22893 -10.22877 Alpha occ. eigenvalues -- -10.22866 -10.22799 -10.20972 -1.23649 -1.06350 Alpha occ. eigenvalues -- -1.04144 -0.90656 -0.82614 -0.81846 -0.77340 Alpha occ. eigenvalues -- -0.71719 -0.67129 -0.63796 -0.60955 -0.57002 Alpha occ. eigenvalues -- -0.55679 -0.53384 -0.52380 -0.52089 -0.49818 Alpha occ. eigenvalues -- -0.48482 -0.46920 -0.44828 -0.43716 -0.41419 Alpha occ. eigenvalues -- -0.40061 -0.39677 -0.39410 -0.38059 -0.32964 Alpha occ. eigenvalues -- -0.31936 -0.31611 -0.30766 -0.28192 -0.25949 Alpha occ. eigenvalues -- -0.25733 Alpha virt. eigenvalues -- -0.10511 -0.07476 -0.02949 -0.01048 0.06674 Alpha virt. eigenvalues -- 0.06914 0.09882 0.12039 0.13261 0.13577 Alpha virt. eigenvalues -- 0.14871 0.15982 0.16760 0.18945 0.22749 Alpha virt. eigenvalues -- 0.25178 0.26187 0.27667 0.28772 0.29762 Alpha virt. eigenvalues -- 0.31622 0.36018 0.36757 0.41177 0.45534 Alpha virt. eigenvalues -- 0.47622 0.48766 0.50041 0.51180 0.52336 Alpha virt. eigenvalues -- 0.54211 0.55053 0.55627 0.57056 0.57550 Alpha virt. eigenvalues -- 0.57916 0.58095 0.59560 0.60239 0.62160 Alpha virt. eigenvalues -- 0.63107 0.65631 0.67639 0.68737 0.69434 Alpha virt. eigenvalues -- 0.71898 0.76514 0.77799 0.79181 0.79980 Alpha virt. eigenvalues -- 0.80255 0.81197 0.82212 0.83529 0.85399 Alpha virt. eigenvalues -- 0.86242 0.87731 0.89682 0.90339 0.91249 Alpha virt. eigenvalues -- 0.94095 0.95665 0.97092 0.98549 1.00354 Alpha virt. eigenvalues -- 1.01266 1.05208 1.05912 1.06578 1.07249 Alpha virt. eigenvalues -- 1.09133 1.10387 1.12476 1.15056 1.17677 Alpha virt. eigenvalues -- 1.18883 1.20281 1.23528 1.28517 1.29493 Alpha virt. eigenvalues -- 1.35446 1.35998 1.37604 1.40427 1.42778 Alpha virt. eigenvalues -- 1.44904 1.45876 1.46489 1.50018 1.52432 Alpha virt. eigenvalues -- 1.53284 1.55875 1.59891 1.61633 1.68381 Alpha virt. eigenvalues -- 1.71733 1.72997 1.76476 1.77361 1.78148 Alpha virt. eigenvalues -- 1.79633 1.81124 1.82641 1.83765 1.87101 Alpha virt. eigenvalues -- 1.89220 1.92219 1.93738 1.95488 1.96768 Alpha virt. eigenvalues -- 2.00067 2.02209 2.03580 2.06037 2.07400 Alpha virt. eigenvalues -- 2.09951 2.12111 2.12197 2.16793 2.20466 Alpha virt. eigenvalues -- 2.21955 2.23352 2.26383 2.26708 2.29244 Alpha virt. eigenvalues -- 2.34597 2.39696 2.40304 2.45424 2.52881 Alpha virt. eigenvalues -- 2.54035 2.55552 2.60060 2.61959 2.62975 Alpha virt. eigenvalues -- 2.64211 2.65639 2.68362 2.72166 2.75095 Alpha virt. eigenvalues -- 2.82566 2.86136 2.87048 2.88074 2.91303 Alpha virt. eigenvalues -- 2.94477 3.04248 3.05972 3.23079 3.39450 Alpha virt. eigenvalues -- 3.70504 3.81751 3.88507 3.92186 4.05031 Alpha virt. eigenvalues -- 4.07915 4.09874 4.12524 4.20477 4.32813 Alpha virt. eigenvalues -- 4.34260 4.44374 4.71828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883169 0.530256 -0.020589 -0.036073 -0.017175 0.502656 2 C 0.530256 4.877670 0.493963 -0.017439 -0.046762 -0.024534 3 C -0.020589 0.493963 5.049750 0.477559 -0.014136 -0.056867 4 C -0.036073 -0.017439 0.477559 4.751084 0.465089 -0.033705 5 C -0.017175 -0.046762 -0.014136 0.465089 5.043620 0.478461 6 C 0.502656 -0.024534 -0.056867 -0.033705 0.478461 4.980085 7 H -0.034367 0.004249 0.000409 0.004397 -0.036639 0.355359 8 N 0.004526 -0.000233 0.005283 -0.043991 0.156121 -0.055046 9 O -0.000078 -0.000000 0.000187 0.001606 -0.079299 0.002612 10 O 0.000761 -0.000009 -0.000090 0.002244 -0.089947 0.005318 11 C -0.000364 0.007916 -0.050075 0.343490 -0.060487 0.007848 12 C 0.000031 -0.000284 0.006225 -0.027295 -0.013650 -0.000062 13 C 0.000000 -0.000000 -0.000224 0.005523 0.000178 0.000002 14 O 0.000000 -0.000000 -0.000038 0.001375 0.000005 -0.000000 15 H 0.000000 -0.000000 -0.000002 0.000100 0.000003 -0.000000 16 H -0.000004 0.000011 0.000105 -0.008003 0.002832 0.000004 17 H -0.000003 0.000384 -0.007635 -0.036044 0.005286 -0.000115 18 H 0.004561 -0.041018 0.359712 -0.043452 0.004946 0.000531 19 H -0.040225 0.361660 -0.036723 0.003464 0.000801 0.004296 20 H 0.361666 -0.039614 0.004380 0.000770 0.003898 -0.038084 7 8 9 10 11 12 1 C -0.034367 0.004526 -0.000078 0.000761 -0.000364 0.000031 2 C 0.004249 -0.000233 -0.000000 -0.000009 0.007916 -0.000284 3 C 0.000409 0.005283 0.000187 -0.000090 -0.050075 0.006225 4 C 0.004397 -0.043991 0.001606 0.002244 0.343490 -0.027295 5 C -0.036639 0.156121 -0.079299 -0.089947 -0.060487 -0.013650 6 C 0.355359 -0.055046 0.002612 0.005318 0.007848 -0.000062 7 H 0.528061 -0.010306 0.000190 0.011214 -0.000101 0.000003 8 N -0.010306 6.059096 0.281172 0.279773 -0.012838 0.001601 9 O 0.000190 0.281172 8.254969 -0.089685 -0.003065 -0.000372 10 O 0.011214 0.279773 -0.089685 8.250570 0.000258 -0.000165 11 C -0.000101 -0.012838 -0.003065 0.000258 5.079399 0.516084 12 C 0.000003 0.001601 -0.000372 -0.000165 0.516084 5.326769 13 C -0.000000 -0.000014 0.000061 -0.000001 -0.000314 0.293997 14 O -0.000000 -0.000000 -0.000000 0.000000 0.002549 -0.093340 15 H -0.000000 -0.000000 -0.000010 -0.000000 0.009658 -0.116123 16 H 0.000004 -0.000093 0.001132 -0.000222 -0.046443 0.346849 17 H 0.000002 -0.000007 -0.000019 0.000000 0.355446 -0.067906 18 H 0.000014 -0.000063 0.000004 0.000001 -0.007952 0.000382 19 H -0.000152 0.000004 -0.000000 0.000000 -0.000168 0.000001 20 H -0.004860 -0.000084 0.000001 0.000001 0.000005 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000004 -0.000003 0.004561 2 C -0.000000 -0.000000 -0.000000 0.000011 0.000384 -0.041018 3 C -0.000224 -0.000038 -0.000002 0.000105 -0.007635 0.359712 4 C 0.005523 0.001375 0.000100 -0.008003 -0.036044 -0.043452 5 C 0.000178 0.000005 0.000003 0.002832 0.005286 0.004946 6 C 0.000002 -0.000000 -0.000000 0.000004 -0.000115 0.000531 7 H -0.000000 -0.000000 -0.000000 0.000004 0.000002 0.000014 8 N -0.000014 -0.000000 -0.000000 -0.000093 -0.000007 -0.000063 9 O 0.000061 -0.000000 -0.000010 0.001132 -0.000019 0.000004 10 O -0.000001 0.000000 -0.000000 -0.000222 0.000000 0.000001 11 C -0.000314 0.002549 0.009658 -0.046443 0.355446 -0.007952 12 C 0.293997 -0.093340 -0.116123 0.346849 -0.067906 0.000382 13 C 4.597640 0.561909 0.357219 -0.027072 -0.009373 -0.000003 14 O 0.561909 7.963810 -0.056940 0.002840 0.021758 0.000002 15 H 0.357219 -0.056940 0.689586 0.001667 0.001238 0.000000 16 H -0.027072 0.002840 0.001667 0.565382 0.005496 0.000001 17 H -0.009373 0.021758 0.001238 0.005496 0.547841 0.006769 18 H -0.000003 0.000002 0.000000 0.000001 0.006769 0.560512 19 H -0.000000 0.000000 0.000000 0.000000 -0.000008 -0.005090 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000169 19 20 1 C -0.040225 0.361666 2 C 0.361660 -0.039614 3 C -0.036723 0.004380 4 C 0.003464 0.000770 5 C 0.000801 0.003898 6 C 0.004296 -0.038084 7 H -0.000152 -0.004860 8 N 0.000004 -0.000084 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000005 12 C 0.000001 -0.000000 13 C -0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000008 -0.000000 18 H -0.005090 -0.000169 19 H 0.562196 -0.004727 20 H -0.004727 0.560204 Mulliken charges: 1 1 C -0.138749 2 C -0.106216 3 C -0.211192 4 C 0.189300 5 C 0.196854 6 C -0.128755 7 H 0.182522 8 N 0.335102 9 O -0.369406 10 O -0.370020 11 C -0.140846 12 C -0.172746 13 C 0.220473 14 O -0.403928 15 H 0.113605 16 H 0.155513 17 H 0.176889 18 H 0.160314 19 H 0.154672 20 H 0.156614 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017865 2 C 0.048455 3 C -0.050878 4 C 0.189300 5 C 0.196854 6 C 0.053767 8 N 0.335102 9 O -0.369406 10 O -0.370020 11 C 0.036043 12 C -0.017233 13 C 0.334078 14 O -0.403928 Electronic spatial extent (au): = 2577.2624 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7564 Y= -2.4421 Z= 0.8201 Tot= 4.5549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6724 YY= -75.4348 ZZ= -75.8454 XY= -11.3519 XZ= -3.6475 YZ= 0.8145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3118 YY= -0.4506 ZZ= -0.8612 XY= -11.3519 XZ= -3.6475 YZ= 0.8145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0551 YYY= -25.4597 ZZZ= -1.4742 XYY= 6.6657 XXY= 30.9961 XXZ= 8.5710 XZZ= -9.0247 YZZ= 5.7707 YYZ= -2.0269 XYZ= -5.6293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2252.2011 YYYY= -1005.3529 ZZZZ= -125.6572 XXXY= -149.7450 XXXZ= -22.6883 YYYX= -26.4638 YYYZ= -3.0766 ZZZX= 3.0767 ZZZY= -0.2704 XXYY= -525.2842 XXZZ= -384.7969 YYZZ= -199.1305 XXYZ= -6.0353 YYXZ= -9.9994 ZZXY= 13.9897 N-N= 7.277636220206D+02 E-N=-2.918034753802D+03 KE= 6.217471905649D+02 B after Tr= 0.130258 -0.020170 0.053234 Rot= 0.999968 -0.006471 0.002407 -0.004118 Ang= -0.92 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=1.39419726 B2=1.39231737 B3=1.40952961 B4=1.41306487 B5=1.39207884 B6=1.08371971 B7=1.47567822 B8=1.22830536 B9=1.23060099 B10=1.46705268 B11=1.34658072 B12=1.4799888 B13=1.21873849 B14=1.10994898 B15=1.08433591 B16=1.08964071 B17=1.08623645 B18=1.08591969 B19=1.08549852 A1=119.94253488 A2=122.58094965 A3=115.64104146 A4=122.44384624 A5=118.70973066 A6=122.56465899 A7=117.85833364 A8=117.03485065 A9=115.79474626 A10=130.83590596 A11=119.68852433 A12=124.64234218 A13=114.94358386 A14=123.62965001 A15=113.9540081 A16=119.43432113 A17=120.36628432 A18=120.79158684 D1=0.35847722 D2=1.23440745 D3=-2.51028023 D4=-178.7906922 D5=174.45569275 D6=-41.54738958 D7=140.76480688 D8=-175.18110869 D9=156.410559 D10=-175.76485072 D11=0.00591251 D12=179.94514475 D13=4.13719109 D14=-18.36088604 D15=-178.35219381 D16=179.5485236 D17=179.707501 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-23\FOpt\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N\\0,1\C,0.0 375062648,0.0038712408,0.0528739385\C,0.1433398188,0.0724896494,1.4413 539597\C,1.3988593133,0.078466658,2.0431701449\C,2.5963132002,0.024623 1291,1.3015645991\C,2.4447392373,-0.0089032411,-0.1029472914\C,1.19674 79598,-0.0416726451,-0.7188429171\H,1.1511246056,-0.0864760942,-1.8006 744952\N,3.5931571334,0.0539649333,-1.0275067176\O,4.4983362842,0.8418 976081,-0.765692148\O,3.5454819364,-0.6608237321,-2.0280980658\C,3.830 7411823,-0.0717590531,2.0884201042\C,5.0479888908,-0.5463751372,1.7623 41569\C,6.1091419263,-0.6119048966,2.7919176608\O,5.9723880484,-0.2611 821665,3.951061936\H,7.0803019887,-1.0164371454,2.4380977529\H,5.31052 21896,-0.8948725465,0.7696632834\H,3.714757601,0.2222453017,3.13121736 46\H,1.4713424599,0.1049670146,3.1266615151\H,-0.7491377759,0.11609062 19,2.0584473601\H,-0.9343678933,-0.0064155349,-0.430511875\\Version=ES 64L-G16RevC.01\State=1-A\HF=-627.460591\RMSD=3.499e-09\RMSF=5.257e-06\ Dipole=-1.7785935,-0.2175861,-0.0259128\Quadrupole=8.0274806,-0.268064 1,-7.7594165,-3.0396423,-2.7645731,-0.6675743\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 42 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 18.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 15:55:45 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/305108.kestrel.chem.wisc.edu/Gau-221746.chk" ------- C9H7O3N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0375062648,0.0038712408,0.0528739385 C,0,0.1433398188,0.0724896494,1.4413539597 C,0,1.3988593133,0.078466658,2.0431701449 C,0,2.5963132002,0.0246231291,1.3015645991 C,0,2.4447392373,-0.0089032411,-0.1029472914 C,0,1.1967479598,-0.0416726451,-0.7188429171 H,0,1.1511246056,-0.0864760942,-1.8006744952 N,0,3.5931571334,0.0539649333,-1.0275067176 O,0,4.4983362842,0.8418976081,-0.765692148 O,0,3.5454819364,-0.6608237321,-2.0280980658 C,0,3.8307411823,-0.0717590531,2.0884201042 C,0,5.0479888908,-0.5463751372,1.762341569 C,0,6.1091419263,-0.6119048966,2.7919176608 O,0,5.9723880484,-0.2611821665,3.951061936 H,0,7.0803019887,-1.0164371454,2.4380977529 H,0,5.3105221896,-0.8948725465,0.7696632834 H,0,3.714757601,0.2222453017,3.1312173646 H,0,1.4713424599,0.1049670146,3.1266615151 H,0,-0.7491377759,0.1160906219,2.0584473601 H,0,-0.9343678933,-0.0064155349,-0.430511875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3934 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3923 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4095 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4131 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4671 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3921 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4757 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2283 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2306 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3466 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.48 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2187 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3428 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.7916 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8638 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9425 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.3663 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.6904 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5809 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.4343 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 117.9727 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.641 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.7947 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 128.4479 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.4438 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.5647 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 114.9285 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0033 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.2795 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7097 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 117.8583 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.0349 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 125.0619 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 130.8359 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 113.954 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 115.028 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 119.6885 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 123.6297 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 116.6818 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.6423 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 114.9436 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 120.414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7784 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 179.5485 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 179.7075 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) 0.0344 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4573 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.4511 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) 179.0614 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) 0.0676 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3585 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) -178.3522 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.9662 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) 1.3232 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.2344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -175.1811 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 179.963 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) 3.5475 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -2.5103 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 174.4557 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 173.368 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -9.666 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 156.4106 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) -18.3609 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -19.4624 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) 165.7661 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 2.1898 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -178.7907 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -174.9906 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 4.0289 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -41.5474 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 140.7648 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 135.6293 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -42.0585 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) -175.7649 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) 4.1372 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -1.0384 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) 178.8637 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.0059 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 179.9451 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) -179.9028 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) 0.0364 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 0.037506 0.003871 0.052874 2 6 0 0.143340 0.072490 1.441354 3 6 0 1.398859 0.078467 2.043170 4 6 0 2.596313 0.024623 1.301565 5 6 0 2.444739 -0.008903 -0.102947 6 6 0 1.196748 -0.041673 -0.718843 7 1 0 1.151125 -0.086476 -1.800674 8 7 0 3.593157 0.053965 -1.027507 9 8 0 4.498336 0.841898 -0.765692 10 8 0 3.545482 -0.660824 -2.028098 11 6 0 3.830741 -0.071759 2.088420 12 6 0 5.047989 -0.546375 1.762342 13 6 0 6.109142 -0.611905 2.791918 14 8 0 5.972388 -0.261182 3.951062 15 1 0 7.080302 -1.016437 2.438098 16 1 0 5.310522 -0.894873 0.769663 17 1 0 3.714758 0.222245 3.131217 18 1 0 1.471342 0.104967 3.126662 19 1 0 -0.749138 0.116091 2.058447 20 1 0 -0.934368 -0.006416 -0.430512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394197 0.000000 3 C 2.412494 1.392317 0.000000 4 C 2.847306 2.457420 1.409530 0.000000 5 C 2.412305 2.772712 2.388999 1.413065 0.000000 6 C 1.393364 2.406066 2.772003 2.458704 1.392079 7 H 2.164244 3.398772 3.855350 3.424150 2.135822 8 N 3.716502 4.242270 3.774202 2.533601 1.475678 9 O 4.612087 4.942574 4.251975 2.925608 2.319559 10 O 4.132573 4.914206 4.661519 3.529506 2.311458 11 C 4.305554 3.746523 2.436938 1.467053 2.593654 12 C 5.322592 4.953949 3.712875 2.559115 3.247320 13 C 6.689268 6.154934 4.819128 3.868628 4.708684 14 O 7.105557 6.355138 4.967150 4.301093 5.379864 15 H 7.505418 7.092299 5.799446 4.741484 5.381494 16 H 5.396872 5.299692 4.227330 2.914674 3.123956 17 H 4.800632 3.953870 2.562792 2.153509 3.482269 18 H 3.393269 2.145905 1.086236 2.145459 3.375032 19 H 2.157250 1.085920 2.148381 3.431221 3.858510 20 H 1.085499 2.161380 3.401508 3.932780 3.394948 6 7 8 9 10 6 C 0.000000 7 H 1.083720 0.000000 8 N 2.418098 2.565353 0.000000 9 O 3.418095 3.624485 1.228305 0.000000 10 O 2.759357 2.472760 1.230601 2.181690 0.000000 11 C 3.849617 4.722882 3.127499 3.070246 4.168224 12 C 4.609019 5.300202 3.203154 2.936047 4.078978 13 C 6.064835 6.778637 4.621857 4.167112 5.459606 14 O 6.683033 7.507168 5.526862 5.063337 6.465287 15 H 6.747788 7.347596 5.031536 4.514889 5.706866 16 H 4.457212 4.955878 2.660725 2.456284 3.316265 17 H 4.607927 5.566963 4.163903 4.022918 5.237079 18 H 3.858084 4.941440 4.664956 4.985597 5.608925 19 H 3.394805 4.306373 5.327523 6.003211 5.978897 20 H 2.150821 2.496605 4.567114 5.508744 4.800998 11 12 13 14 15 11 C 0.000000 12 C 1.346581 0.000000 13 C 2.444949 1.479989 0.000000 14 O 2.844638 2.392978 1.218738 0.000000 15 H 3.402108 2.192693 1.109949 2.021619 0.000000 16 H 2.146250 1.084336 2.192573 3.310729 2.435277 17 H 1.089641 2.059637 2.558126 2.450049 3.652621 18 H 2.583784 3.883042 4.704800 4.590546 5.761258 19 H 4.583828 5.842364 6.935702 6.993085 7.920030 20 H 5.390320 6.394432 7.769279 8.183298 8.572281 16 17 18 19 20 16 H 0.000000 17 H 3.061267 0.000000 18 H 4.614588 2.246483 0.000000 19 H 6.277140 4.592218 2.464090 0.000000 20 H 6.420937 5.861106 4.295734 2.498847 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 3.026971 -1.096035 0.107156 2 6 0 2.174707 -2.194162 -0.000307 3 6 0 0.799249 -1.999759 -0.094503 4 6 0 0.211990 -0.718393 -0.093895 5 6 0 1.113296 0.367285 -0.018377 6 6 0 2.488630 0.189123 0.102445 7 1 0 3.122616 1.065018 0.175359 8 7 0 0.675293 1.772266 -0.127039 9 8 0 -0.172396 2.045430 -0.972934 10 8 0 1.224369 2.588147 0.612713 11 6 0 -1.254748 -0.688374 -0.089058 12 6 0 -2.114626 0.263542 0.320508 13 6 0 -3.569912 -0.004880 0.299049 14 8 0 -4.076224 -1.050155 -0.070235 15 1 0 -4.205708 0.832900 0.653838 16 1 0 -1.804785 1.239885 0.676228 17 1 0 -1.717427 -1.624549 -0.400219 18 1 0 0.140900 -2.861919 -0.150775 19 1 0 2.576983 -3.202808 -0.005742 20 1 0 4.101039 -1.231851 0.186133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984932 0.5811780 0.4074447 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 727.7636220206 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/305108.kestrel.chem.wisc.edu/Gau-221746.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) = -627.460590965 A.U. after 1 cycles NFock= 1 Conv=0.32D-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=247038304. 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= 3.09D+02 1.00D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.19D-14 1.59D-09 XBig12= 6.16D+01 1.62D+00. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 6.94D-01 1.19D-01. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 2.86D-03 7.30D-03. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 4.93D-06 2.14D-04. 55 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 5.89D-09 6.70D-06. 13 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 5.99D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 4.97D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 63 vectors. Isotropic polarizability for W= 0.000000 116.68 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 -- -19.19343 -19.19320 -19.14776 -14.58264 -10.27789 Alpha occ. eigenvalues -- -10.27044 -10.24734 -10.23255 -10.22893 -10.22877 Alpha occ. eigenvalues -- -10.22866 -10.22799 -10.20972 -1.23649 -1.06350 Alpha occ. eigenvalues -- -1.04144 -0.90656 -0.82614 -0.81846 -0.77340 Alpha occ. eigenvalues -- -0.71719 -0.67129 -0.63796 -0.60955 -0.57002 Alpha occ. eigenvalues -- -0.55679 -0.53384 -0.52380 -0.52089 -0.49818 Alpha occ. eigenvalues -- -0.48482 -0.46920 -0.44828 -0.43716 -0.41419 Alpha occ. eigenvalues -- -0.40061 -0.39677 -0.39410 -0.38059 -0.32964 Alpha occ. eigenvalues -- -0.31936 -0.31611 -0.30766 -0.28192 -0.25949 Alpha occ. eigenvalues -- -0.25733 Alpha virt. eigenvalues -- -0.10511 -0.07476 -0.02949 -0.01048 0.06674 Alpha virt. eigenvalues -- 0.06914 0.09882 0.12039 0.13261 0.13577 Alpha virt. eigenvalues -- 0.14871 0.15982 0.16760 0.18945 0.22749 Alpha virt. eigenvalues -- 0.25178 0.26187 0.27667 0.28772 0.29762 Alpha virt. eigenvalues -- 0.31622 0.36018 0.36757 0.41177 0.45534 Alpha virt. eigenvalues -- 0.47622 0.48766 0.50041 0.51180 0.52336 Alpha virt. eigenvalues -- 0.54211 0.55053 0.55627 0.57056 0.57550 Alpha virt. eigenvalues -- 0.57916 0.58095 0.59560 0.60239 0.62160 Alpha virt. eigenvalues -- 0.63107 0.65631 0.67639 0.68737 0.69434 Alpha virt. eigenvalues -- 0.71898 0.76514 0.77799 0.79181 0.79980 Alpha virt. eigenvalues -- 0.80255 0.81197 0.82212 0.83529 0.85399 Alpha virt. eigenvalues -- 0.86242 0.87731 0.89682 0.90339 0.91249 Alpha virt. eigenvalues -- 0.94095 0.95665 0.97092 0.98549 1.00354 Alpha virt. eigenvalues -- 1.01266 1.05208 1.05912 1.06578 1.07249 Alpha virt. eigenvalues -- 1.09133 1.10387 1.12476 1.15056 1.17677 Alpha virt. eigenvalues -- 1.18883 1.20281 1.23528 1.28517 1.29493 Alpha virt. eigenvalues -- 1.35446 1.35998 1.37604 1.40427 1.42778 Alpha virt. eigenvalues -- 1.44904 1.45876 1.46489 1.50018 1.52432 Alpha virt. eigenvalues -- 1.53284 1.55875 1.59891 1.61633 1.68381 Alpha virt. eigenvalues -- 1.71733 1.72997 1.76476 1.77361 1.78148 Alpha virt. eigenvalues -- 1.79633 1.81124 1.82641 1.83765 1.87101 Alpha virt. eigenvalues -- 1.89220 1.92219 1.93738 1.95488 1.96768 Alpha virt. eigenvalues -- 2.00067 2.02209 2.03580 2.06037 2.07400 Alpha virt. eigenvalues -- 2.09951 2.12111 2.12197 2.16793 2.20466 Alpha virt. eigenvalues -- 2.21955 2.23352 2.26383 2.26708 2.29244 Alpha virt. eigenvalues -- 2.34597 2.39696 2.40304 2.45424 2.52881 Alpha virt. eigenvalues -- 2.54035 2.55552 2.60060 2.61959 2.62975 Alpha virt. eigenvalues -- 2.64211 2.65639 2.68362 2.72166 2.75095 Alpha virt. eigenvalues -- 2.82566 2.86136 2.87048 2.88074 2.91303 Alpha virt. eigenvalues -- 2.94477 3.04248 3.05972 3.23079 3.39450 Alpha virt. eigenvalues -- 3.70504 3.81751 3.88507 3.92186 4.05031 Alpha virt. eigenvalues -- 4.07915 4.09874 4.12524 4.20477 4.32813 Alpha virt. eigenvalues -- 4.34260 4.44374 4.71828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883169 0.530256 -0.020589 -0.036073 -0.017175 0.502656 2 C 0.530256 4.877670 0.493963 -0.017439 -0.046762 -0.024534 3 C -0.020589 0.493963 5.049751 0.477559 -0.014136 -0.056867 4 C -0.036073 -0.017439 0.477559 4.751084 0.465089 -0.033705 5 C -0.017175 -0.046762 -0.014136 0.465089 5.043620 0.478461 6 C 0.502656 -0.024534 -0.056867 -0.033705 0.478461 4.980084 7 H -0.034367 0.004249 0.000409 0.004397 -0.036639 0.355359 8 N 0.004526 -0.000233 0.005283 -0.043991 0.156121 -0.055046 9 O -0.000078 -0.000000 0.000187 0.001606 -0.079299 0.002612 10 O 0.000761 -0.000009 -0.000090 0.002244 -0.089947 0.005318 11 C -0.000364 0.007916 -0.050075 0.343490 -0.060487 0.007848 12 C 0.000031 -0.000284 0.006225 -0.027295 -0.013650 -0.000062 13 C 0.000000 -0.000000 -0.000224 0.005523 0.000178 0.000002 14 O 0.000000 -0.000000 -0.000038 0.001375 0.000005 -0.000000 15 H 0.000000 -0.000000 -0.000002 0.000100 0.000003 -0.000000 16 H -0.000004 0.000011 0.000105 -0.008003 0.002832 0.000004 17 H -0.000003 0.000384 -0.007635 -0.036044 0.005286 -0.000115 18 H 0.004561 -0.041018 0.359712 -0.043452 0.004946 0.000531 19 H -0.040225 0.361660 -0.036723 0.003464 0.000801 0.004296 20 H 0.361666 -0.039614 0.004380 0.000770 0.003898 -0.038084 7 8 9 10 11 12 1 C -0.034367 0.004526 -0.000078 0.000761 -0.000364 0.000031 2 C 0.004249 -0.000233 -0.000000 -0.000009 0.007916 -0.000284 3 C 0.000409 0.005283 0.000187 -0.000090 -0.050075 0.006225 4 C 0.004397 -0.043991 0.001606 0.002244 0.343490 -0.027295 5 C -0.036639 0.156121 -0.079299 -0.089947 -0.060487 -0.013650 6 C 0.355359 -0.055046 0.002612 0.005318 0.007848 -0.000062 7 H 0.528061 -0.010306 0.000190 0.011214 -0.000101 0.000003 8 N -0.010306 6.059095 0.281172 0.279773 -0.012838 0.001601 9 O 0.000190 0.281172 8.254969 -0.089685 -0.003065 -0.000372 10 O 0.011214 0.279773 -0.089685 8.250570 0.000258 -0.000165 11 C -0.000101 -0.012838 -0.003065 0.000258 5.079398 0.516084 12 C 0.000003 0.001601 -0.000372 -0.000165 0.516084 5.326770 13 C -0.000000 -0.000014 0.000061 -0.000001 -0.000314 0.293997 14 O -0.000000 -0.000000 -0.000000 0.000000 0.002549 -0.093340 15 H -0.000000 -0.000000 -0.000010 -0.000000 0.009658 -0.116123 16 H 0.000004 -0.000093 0.001132 -0.000222 -0.046443 0.346849 17 H 0.000002 -0.000007 -0.000019 0.000000 0.355446 -0.067906 18 H 0.000014 -0.000063 0.000004 0.000001 -0.007952 0.000382 19 H -0.000152 0.000004 -0.000000 0.000000 -0.000168 0.000001 20 H -0.004860 -0.000084 0.000001 0.000001 0.000005 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000004 -0.000003 0.004561 2 C -0.000000 -0.000000 -0.000000 0.000011 0.000384 -0.041018 3 C -0.000224 -0.000038 -0.000002 0.000105 -0.007635 0.359712 4 C 0.005523 0.001375 0.000100 -0.008003 -0.036044 -0.043452 5 C 0.000178 0.000005 0.000003 0.002832 0.005286 0.004946 6 C 0.000002 -0.000000 -0.000000 0.000004 -0.000115 0.000531 7 H -0.000000 -0.000000 -0.000000 0.000004 0.000002 0.000014 8 N -0.000014 -0.000000 -0.000000 -0.000093 -0.000007 -0.000063 9 O 0.000061 -0.000000 -0.000010 0.001132 -0.000019 0.000004 10 O -0.000001 0.000000 -0.000000 -0.000222 0.000000 0.000001 11 C -0.000314 0.002549 0.009658 -0.046443 0.355446 -0.007952 12 C 0.293997 -0.093340 -0.116123 0.346849 -0.067906 0.000382 13 C 4.597641 0.561909 0.357219 -0.027072 -0.009373 -0.000003 14 O 0.561909 7.963809 -0.056940 0.002840 0.021758 0.000002 15 H 0.357219 -0.056940 0.689586 0.001667 0.001238 0.000000 16 H -0.027072 0.002840 0.001667 0.565382 0.005496 0.000001 17 H -0.009373 0.021758 0.001238 0.005496 0.547841 0.006769 18 H -0.000003 0.000002 0.000000 0.000001 0.006769 0.560512 19 H -0.000000 0.000000 0.000000 0.000000 -0.000008 -0.005090 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000169 19 20 1 C -0.040225 0.361666 2 C 0.361660 -0.039614 3 C -0.036723 0.004380 4 C 0.003464 0.000770 5 C 0.000801 0.003898 6 C 0.004296 -0.038084 7 H -0.000152 -0.004860 8 N 0.000004 -0.000084 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000005 12 C 0.000001 -0.000000 13 C -0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000008 -0.000000 18 H -0.005090 -0.000169 19 H 0.562196 -0.004727 20 H -0.004727 0.560204 Mulliken charges: 1 1 C -0.138749 2 C -0.106217 3 C -0.211192 4 C 0.189300 5 C 0.196854 6 C -0.128755 7 H 0.182522 8 N 0.335102 9 O -0.369406 10 O -0.370020 11 C -0.140845 12 C -0.172746 13 C 0.220473 14 O -0.403927 15 H 0.113605 16 H 0.155513 17 H 0.176889 18 H 0.160314 19 H 0.154672 20 H 0.156614 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017865 2 C 0.048455 3 C -0.050878 4 C 0.189300 5 C 0.196854 6 C 0.053768 8 N 0.335102 9 O -0.369406 10 O -0.370020 11 C 0.036044 12 C -0.017233 13 C 0.334078 14 O -0.403927 APT charges: 1 1 C -0.034036 2 C 0.057567 3 C -0.102234 4 C 0.036420 5 C -0.007312 6 C -0.083494 7 H 0.073021 8 N 1.038290 9 O -0.577870 10 O -0.594043 11 C 0.213865 12 C -0.439109 13 C 1.005080 14 O -0.687516 15 H -0.096404 16 H 0.038323 17 H 0.048101 18 H 0.042291 19 H 0.033121 20 H 0.035940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001905 2 C 0.090687 3 C -0.059943 4 C 0.036420 5 C -0.007312 6 C -0.010473 8 N 1.038290 9 O -0.577870 10 O -0.594043 11 C 0.261966 12 C -0.400786 13 C 0.908676 14 O -0.687516 Electronic spatial extent (au): = 2577.2624 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7564 Y= -2.4421 Z= 0.8201 Tot= 4.5549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6724 YY= -75.4349 ZZ= -75.8454 XY= -11.3519 XZ= -3.6475 YZ= 0.8145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3118 YY= -0.4506 ZZ= -0.8612 XY= -11.3519 XZ= -3.6475 YZ= 0.8145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0552 YYY= -25.4597 ZZZ= -1.4742 XYY= 6.6657 XXY= 30.9961 XXZ= 8.5710 XZZ= -9.0247 YZZ= 5.7707 YYZ= -2.0269 XYZ= -5.6293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2252.2007 YYYY= -1005.3529 ZZZZ= -125.6572 XXXY= -149.7449 XXXZ= -22.6883 YYYX= -26.4638 YYYZ= -3.0766 ZZZX= 3.0767 ZZZY= -0.2704 XXYY= -525.2842 XXZZ= -384.7969 YYZZ= -199.1305 XXYZ= -6.0353 YYXZ= -9.9994 ZZXY= 13.9897 N-N= 7.277636220206D+02 E-N=-2.918034752378D+03 KE= 6.217471899166D+02 Exact polarizability: 178.812 -14.383 122.517 3.273 8.962 48.715 Approx polarizability: 290.750 -19.803 211.804 20.130 22.581 90.435 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 --- -2.8532 -1.2600 -0.0007 0.0003 0.0005 0.6139 Low frequencies --- 23.3339 49.4116 81.2068 Diagonal vibrational polarizability: 29.1160393 60.3996456 183.6620493 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 -- 23.3209 49.4115 81.2067 Red. masses -- 4.5008 8.2490 5.1268 Frc consts -- 0.0014 0.0119 0.0199 IR Inten -- 3.9840 3.2745 0.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 -0.02 -0.01 0.07 -0.05 -0.03 0.24 2 6 0.05 0.01 0.01 -0.04 -0.00 0.04 -0.05 -0.00 -0.02 3 6 0.05 -0.03 -0.04 -0.03 0.02 -0.01 -0.03 0.03 -0.23 4 6 0.03 -0.04 -0.03 -0.01 0.03 -0.01 -0.01 0.03 -0.19 5 6 -0.01 -0.02 -0.01 0.00 0.02 0.02 -0.00 0.02 0.01 6 6 -0.01 0.02 0.04 -0.00 -0.01 0.05 -0.03 -0.02 0.23 7 1 -0.04 0.04 0.05 0.01 -0.02 0.05 -0.03 -0.03 0.40 8 7 -0.07 -0.04 -0.05 0.04 0.04 -0.01 0.03 0.02 -0.04 9 8 -0.00 -0.09 -0.13 -0.23 -0.01 0.25 0.06 0.02 -0.07 10 8 -0.19 -0.02 0.01 0.36 0.11 -0.31 0.03 0.04 -0.05 11 6 0.03 -0.03 -0.05 -0.02 0.01 -0.05 -0.01 0.04 -0.21 12 6 0.10 -0.08 0.23 -0.03 -0.10 0.18 0.01 -0.01 -0.05 13 6 0.08 0.06 0.16 -0.03 -0.11 0.08 0.02 -0.05 0.12 14 8 -0.02 0.21 -0.16 -0.01 -0.00 -0.25 0.01 -0.08 0.22 15 1 0.15 0.01 0.42 -0.05 -0.23 0.32 0.04 -0.06 0.18 16 1 0.20 -0.23 0.55 -0.04 -0.19 0.43 0.04 -0.04 0.02 17 1 -0.01 0.08 -0.32 0.00 0.08 -0.28 -0.02 0.07 -0.28 18 1 0.07 -0.05 -0.07 -0.04 0.03 -0.04 -0.03 0.04 -0.40 19 1 0.08 0.02 0.01 -0.05 -0.01 0.05 -0.06 -0.01 -0.05 20 1 0.02 0.06 0.08 -0.03 -0.03 0.10 -0.07 -0.05 0.43 4 5 6 A A A Frequencies -- 133.7071 150.8589 192.9465 Red. masses -- 5.1338 5.7593 7.3432 Frc consts -- 0.0541 0.0772 0.1611 IR Inten -- 4.5428 1.0368 2.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.03 0.02 0.03 0.06 -0.05 -0.09 0.03 2 6 -0.14 -0.03 0.09 0.02 -0.00 0.28 -0.09 -0.06 0.02 3 6 -0.12 0.05 0.08 0.03 -0.02 0.10 -0.08 -0.01 -0.04 4 6 -0.03 0.09 -0.01 0.02 -0.03 -0.17 0.02 0.03 -0.05 5 6 0.02 0.04 -0.07 0.00 -0.01 -0.23 0.03 -0.01 -0.05 6 6 0.01 -0.03 -0.11 0.01 0.02 -0.20 0.02 -0.05 -0.02 7 1 0.07 -0.07 -0.17 -0.00 0.03 -0.28 0.06 -0.08 -0.02 8 7 0.06 0.05 -0.04 -0.03 0.00 -0.01 -0.10 -0.05 0.01 9 8 0.17 0.12 -0.13 -0.12 0.16 0.13 -0.25 -0.14 0.13 10 8 -0.02 -0.01 0.09 0.02 -0.14 0.11 -0.15 -0.00 -0.02 11 6 -0.02 0.13 -0.01 0.02 -0.04 -0.23 0.05 0.18 -0.03 12 6 -0.05 0.04 0.13 0.05 -0.06 -0.10 0.12 0.19 0.08 13 6 -0.02 -0.17 0.14 0.04 0.02 0.04 0.16 0.11 -0.13 14 8 0.15 -0.17 -0.13 -0.07 0.06 0.08 0.38 -0.06 0.04 15 1 -0.15 -0.39 0.41 0.14 0.05 0.14 -0.02 0.14 -0.51 16 1 -0.12 0.02 0.27 0.12 -0.11 -0.02 0.10 0.16 0.18 17 1 -0.03 0.17 -0.11 0.02 -0.02 -0.29 -0.06 0.26 -0.13 18 1 -0.18 0.09 0.15 0.04 -0.04 0.21 -0.13 0.03 -0.05 19 1 -0.20 -0.05 0.18 0.03 -0.00 0.55 -0.13 -0.07 0.06 20 1 -0.07 -0.13 -0.06 0.02 0.05 0.14 -0.06 -0.14 0.08 7 8 9 A A A Frequencies -- 224.3342 253.6115 296.2775 Red. masses -- 2.1107 5.9700 4.7634 Frc consts -- 0.0626 0.2262 0.2464 IR Inten -- 7.1727 1.7838 2.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.09 0.07 0.12 0.07 -0.04 0.19 2 6 0.01 -0.00 -0.01 0.02 0.00 -0.03 0.02 0.01 0.02 3 6 0.01 0.00 -0.02 0.01 -0.09 -0.10 0.04 0.07 -0.19 4 6 0.01 0.00 -0.02 -0.07 -0.12 -0.01 0.05 0.08 -0.07 5 6 0.02 -0.01 -0.02 -0.17 -0.03 -0.09 0.13 0.02 -0.19 6 6 0.02 -0.01 0.02 -0.18 0.03 0.03 0.13 -0.01 -0.08 7 1 0.01 -0.01 0.04 -0.23 0.06 0.07 0.15 -0.03 -0.08 8 7 -0.01 -0.02 0.00 -0.06 0.03 -0.06 0.05 -0.02 -0.07 9 8 -0.06 -0.05 0.03 0.01 0.27 -0.05 -0.04 -0.03 0.01 10 8 -0.03 -0.01 -0.00 0.10 -0.11 -0.02 -0.05 -0.06 0.04 11 6 0.01 0.01 0.05 -0.03 -0.17 0.24 0.02 0.06 0.25 12 6 -0.00 0.11 -0.18 0.09 0.00 0.07 -0.10 0.01 0.16 13 6 0.02 -0.04 0.15 0.10 0.04 -0.01 -0.12 -0.01 -0.05 14 8 0.03 0.04 -0.08 0.19 0.01 -0.06 -0.13 -0.02 -0.03 15 1 0.04 -0.24 0.66 0.04 0.04 -0.11 -0.15 0.07 -0.29 16 1 -0.04 0.22 -0.46 0.15 0.07 -0.17 -0.22 0.11 -0.02 17 1 0.01 -0.09 0.37 -0.12 -0.21 0.50 0.06 -0.02 0.40 18 1 0.00 0.00 -0.01 0.06 -0.13 -0.13 0.03 0.08 -0.26 19 1 0.00 -0.01 -0.01 0.10 0.04 -0.04 -0.04 -0.02 0.10 20 1 0.01 -0.02 0.06 -0.09 0.16 0.27 0.04 -0.10 0.45 10 11 12 A A A Frequencies -- 340.2423 404.8568 470.1225 Red. masses -- 6.7678 4.5347 4.5645 Frc consts -- 0.4616 0.4379 0.5944 IR Inten -- 8.2134 0.1946 2.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.22 0.00 0.05 -0.07 -0.01 0.10 -0.06 0.07 2 6 -0.08 -0.20 0.01 0.05 -0.05 -0.19 0.18 -0.12 0.03 3 6 -0.03 -0.04 -0.02 0.03 -0.01 0.23 0.15 -0.14 -0.09 4 6 0.09 0.02 0.01 0.06 0.02 0.05 0.01 -0.13 0.15 5 6 0.06 0.09 0.00 0.07 0.00 -0.14 -0.04 -0.08 0.11 6 6 0.05 -0.13 -0.04 0.05 -0.05 0.24 -0.01 -0.09 -0.11 7 1 0.20 -0.23 -0.05 0.06 -0.08 0.51 -0.01 -0.07 -0.32 8 7 -0.01 0.21 0.01 -0.03 0.01 -0.15 -0.08 0.04 0.01 9 8 -0.05 0.15 0.02 -0.12 0.17 -0.02 -0.02 0.14 -0.01 10 8 -0.16 0.33 -0.01 -0.04 -0.11 -0.01 -0.04 0.07 -0.05 11 6 0.12 -0.18 0.07 0.04 0.08 -0.02 -0.04 0.16 -0.05 12 6 0.11 -0.17 -0.04 -0.01 0.02 0.01 -0.08 0.16 -0.02 13 6 0.10 -0.04 -0.02 -0.03 -0.02 -0.01 -0.10 0.02 0.01 14 8 -0.06 0.03 -0.00 -0.05 -0.01 0.01 -0.01 -0.03 0.01 15 1 0.22 0.06 -0.04 -0.02 -0.02 0.01 -0.18 -0.10 0.15 16 1 0.14 -0.13 -0.18 -0.07 0.01 0.09 -0.15 0.09 0.24 17 1 0.20 -0.26 0.20 0.06 0.10 -0.10 -0.13 0.28 -0.28 18 1 -0.15 0.06 -0.05 -0.02 0.01 0.44 0.20 -0.17 -0.32 19 1 -0.15 -0.23 0.04 0.04 -0.06 -0.44 0.22 -0.11 -0.01 20 1 -0.08 -0.26 0.02 0.05 -0.08 -0.04 0.12 0.05 0.10 13 14 15 A A A Frequencies -- 508.5973 555.6653 596.0550 Red. masses -- 4.1506 5.1899 5.4174 Frc consts -- 0.6326 0.9441 1.1340 IR Inten -- 5.5285 14.5590 5.5254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.16 -0.08 0.02 -0.20 0.21 -0.11 -0.10 2 6 -0.10 0.04 -0.09 -0.05 -0.06 0.20 0.01 0.04 0.15 3 6 -0.06 0.06 -0.03 -0.01 -0.07 -0.13 0.05 0.24 -0.10 4 6 0.05 0.07 0.31 0.15 0.00 -0.10 -0.10 0.13 0.04 5 6 0.02 0.05 0.09 -0.00 0.03 0.17 0.02 0.01 0.18 6 6 0.04 0.06 -0.13 0.00 0.07 0.13 0.10 -0.13 0.09 7 1 0.12 0.03 -0.44 0.06 0.02 0.13 0.11 -0.12 -0.09 8 7 -0.05 -0.04 -0.05 -0.13 -0.04 0.01 -0.05 -0.03 -0.09 9 8 -0.04 0.02 -0.04 -0.03 0.08 -0.06 -0.08 0.11 -0.04 10 8 0.03 -0.15 -0.00 0.03 -0.12 -0.05 -0.03 -0.12 -0.03 11 6 0.11 0.00 -0.03 0.20 0.16 0.08 -0.14 -0.15 -0.02 12 6 0.06 -0.05 -0.10 0.07 0.05 0.04 -0.07 -0.09 -0.02 13 6 0.08 -0.04 -0.02 0.05 -0.09 -0.03 -0.05 0.08 0.04 14 8 -0.05 0.01 0.02 -0.14 -0.02 -0.01 0.12 0.03 0.00 15 1 0.18 -0.04 0.14 0.12 -0.02 -0.08 -0.10 0.06 0.00 16 1 0.05 -0.12 0.11 -0.17 0.16 -0.05 0.13 -0.11 -0.12 17 1 0.22 0.03 -0.24 0.18 0.13 0.20 -0.03 -0.21 0.02 18 1 -0.11 0.12 -0.34 -0.08 -0.01 -0.20 0.08 0.23 -0.34 19 1 -0.09 0.04 -0.34 0.02 -0.03 0.43 -0.25 -0.06 0.15 20 1 -0.11 -0.06 0.21 -0.07 0.01 -0.47 0.23 -0.15 -0.37 16 17 18 A A A Frequencies -- 669.0000 714.7372 741.0627 Red. masses -- 6.4728 5.2185 6.2187 Frc consts -- 1.7068 1.5707 2.0121 IR Inten -- 5.1659 7.8832 20.4877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.05 -0.12 0.04 -0.14 0.20 -0.00 -0.03 2 6 -0.16 0.15 0.05 0.05 -0.10 0.15 -0.05 0.20 0.05 3 6 -0.20 -0.27 -0.08 0.07 -0.03 -0.12 -0.07 0.08 -0.05 4 6 0.00 -0.18 0.08 0.02 0.00 0.24 -0.18 -0.05 0.10 5 6 0.20 -0.14 -0.01 -0.02 0.09 -0.19 -0.06 -0.17 -0.07 6 6 0.29 0.20 0.08 -0.14 0.01 0.13 -0.08 -0.15 0.02 7 1 0.25 0.24 0.08 -0.09 -0.04 0.21 -0.31 0.02 0.12 8 7 0.07 -0.03 -0.07 0.21 0.09 -0.18 0.13 -0.04 -0.07 9 8 0.01 0.12 0.06 -0.05 -0.11 0.04 0.03 0.05 0.09 10 8 -0.09 0.05 -0.05 0.01 0.00 0.12 -0.09 0.06 -0.03 11 6 -0.08 -0.07 -0.01 0.00 -0.02 0.02 -0.01 0.05 0.04 12 6 -0.06 -0.02 -0.03 -0.04 0.00 -0.07 0.19 0.13 0.02 13 6 -0.07 0.06 0.02 -0.05 0.04 -0.00 0.25 -0.18 -0.09 14 8 0.06 0.00 0.00 0.03 0.00 0.01 -0.18 -0.04 0.00 15 1 -0.13 0.00 0.06 -0.06 -0.04 0.15 0.40 -0.11 0.00 16 1 0.06 -0.08 0.03 0.03 -0.13 0.24 0.03 0.11 0.19 17 1 -0.10 -0.04 -0.08 0.05 0.04 -0.21 -0.22 0.17 0.00 18 1 -0.08 -0.35 -0.21 0.04 0.03 -0.50 0.08 -0.03 -0.16 19 1 0.07 0.24 0.06 0.15 -0.06 0.08 -0.22 0.14 0.03 20 1 -0.03 -0.27 -0.16 -0.09 0.21 -0.32 0.19 -0.04 -0.03 19 20 21 A A A Frequencies -- 753.6051 799.5536 840.9942 Red. masses -- 1.8725 2.1780 2.0308 Frc consts -- 0.6265 0.8204 0.8462 IR Inten -- 48.5676 11.0722 2.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.09 -0.02 0.01 -0.04 0.03 -0.02 0.05 2 6 -0.01 0.01 -0.01 0.01 -0.00 -0.09 -0.01 0.01 -0.00 3 6 0.00 0.03 -0.06 0.00 -0.02 -0.04 -0.02 -0.01 -0.01 4 6 0.00 0.01 0.11 -0.00 -0.01 -0.03 -0.01 -0.02 -0.10 5 6 0.01 -0.01 -0.10 -0.01 0.02 0.19 0.01 0.03 0.00 6 6 0.02 -0.01 -0.01 -0.01 0.01 -0.04 0.04 0.01 0.04 7 1 -0.04 -0.01 0.54 -0.00 0.00 0.05 0.10 -0.01 -0.26 8 7 -0.11 -0.03 0.11 0.12 0.04 -0.14 -0.04 0.07 0.01 9 8 0.03 0.00 -0.03 -0.05 0.00 0.02 -0.04 -0.04 -0.06 10 8 0.02 0.01 -0.04 -0.02 -0.03 0.04 0.06 0.00 0.05 11 6 0.01 -0.02 0.03 -0.01 -0.01 0.02 -0.03 -0.07 0.14 12 6 -0.02 -0.01 -0.06 0.01 0.01 -0.01 0.01 0.07 -0.11 13 6 -0.01 0.02 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.07 14 8 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.02 0.02 15 1 0.00 -0.03 0.12 0.00 -0.02 0.03 0.04 -0.13 0.29 16 1 0.01 -0.12 0.22 0.02 -0.01 0.04 0.07 -0.22 0.65 17 1 0.06 0.03 -0.18 -0.03 0.03 -0.06 -0.12 0.12 -0.28 18 1 -0.02 0.03 0.19 -0.02 -0.03 0.53 -0.01 -0.03 0.21 19 1 -0.09 -0.02 0.48 -0.01 -0.02 0.59 -0.02 0.01 -0.09 20 1 -0.02 -0.06 0.49 -0.06 0.00 0.51 0.05 -0.06 -0.29 22 23 24 A A A Frequencies -- 854.3823 901.9434 911.4245 Red. masses -- 4.6600 1.5693 4.4235 Frc consts -- 2.0042 0.7522 2.1650 IR Inten -- 24.9707 0.2276 8.6363 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 -0.04 0.03 -0.00 0.05 0.16 -0.00 0.01 2 6 -0.00 0.02 0.01 -0.01 0.04 -0.04 -0.09 0.19 0.03 3 6 -0.05 -0.10 0.02 -0.01 -0.01 -0.11 -0.10 -0.08 0.03 4 6 -0.06 -0.05 0.08 0.00 -0.01 0.08 0.08 -0.04 -0.06 5 6 0.01 0.05 -0.01 -0.01 -0.01 -0.07 -0.07 -0.07 0.05 6 6 0.10 0.02 -0.02 -0.03 -0.03 0.09 -0.12 -0.16 -0.07 7 1 0.11 -0.00 0.27 0.02 -0.01 -0.54 -0.36 -0.02 0.28 8 7 -0.09 0.22 0.00 -0.02 0.01 0.03 0.02 0.08 -0.04 9 8 -0.14 -0.10 -0.18 -0.00 -0.01 -0.01 -0.05 -0.03 -0.04 10 8 0.17 0.00 0.17 0.02 0.01 0.01 0.04 0.02 0.06 11 6 -0.11 0.01 -0.12 0.03 0.03 -0.04 0.25 0.09 0.05 12 6 0.05 0.03 0.10 -0.02 -0.04 0.02 -0.08 -0.13 -0.06 13 6 0.09 -0.07 0.02 -0.00 0.00 0.02 -0.12 0.08 0.03 14 8 -0.04 -0.00 -0.02 0.01 0.01 -0.00 0.07 0.03 0.01 15 1 0.09 0.05 -0.24 0.00 0.05 -0.08 -0.11 0.07 0.07 16 1 -0.01 0.24 -0.44 -0.05 0.07 -0.23 -0.16 -0.15 0.07 17 1 -0.25 -0.05 0.26 0.09 -0.01 0.00 0.48 -0.00 -0.01 18 1 0.04 -0.15 -0.26 -0.02 -0.05 0.60 -0.00 -0.14 -0.18 19 1 0.01 0.02 0.02 -0.05 0.02 0.32 -0.13 0.18 -0.23 20 1 0.07 -0.15 0.26 0.06 0.01 -0.34 0.15 -0.03 0.06 25 26 27 A A A Frequencies -- 969.3575 999.1934 1000.6065 Red. masses -- 1.3751 1.3928 2.5675 Frc consts -- 0.7613 0.8193 1.5146 IR Inten -- 1.2391 16.2509 76.7137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.07 -0.01 -0.01 0.09 -0.01 -0.01 -0.04 2 6 0.00 -0.02 0.06 -0.00 0.01 -0.10 -0.04 0.05 0.06 3 6 0.01 0.01 -0.09 0.00 0.01 0.05 0.02 0.03 -0.04 4 6 -0.01 0.00 0.03 0.01 -0.01 0.01 0.05 -0.03 0.02 5 6 0.00 -0.00 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 6 6 0.02 0.02 -0.11 -0.00 -0.00 -0.04 -0.02 -0.03 0.01 7 1 -0.07 0.02 0.63 -0.05 0.00 0.29 0.02 -0.05 -0.10 8 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 9 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 10 8 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.00 -0.00 0.01 -0.02 -0.02 0.04 -0.07 -0.04 12 6 -0.01 -0.00 0.01 0.06 0.03 0.00 0.22 0.11 0.03 13 6 0.02 -0.01 0.00 -0.06 0.01 0.00 -0.20 0.03 0.04 14 8 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.06 -0.03 15 1 0.03 0.01 -0.02 -0.12 -0.03 -0.01 -0.44 -0.11 -0.07 16 1 -0.02 0.04 -0.09 0.18 -0.03 0.08 0.61 0.03 -0.06 17 1 -0.01 0.02 -0.07 -0.01 -0.06 0.13 -0.03 -0.06 0.03 18 1 -0.04 0.00 0.51 0.02 0.02 -0.32 0.01 0.02 0.25 19 1 0.04 -0.01 -0.34 -0.07 -0.02 0.62 -0.05 0.05 -0.35 20 1 0.02 0.01 -0.42 0.04 0.00 -0.55 -0.04 -0.07 0.24 28 29 30 A A A Frequencies -- 1029.4096 1037.0410 1078.0026 Red. masses -- 1.2134 1.6458 2.7009 Frc consts -- 0.7576 1.0429 1.8492 IR Inten -- 21.9651 1.9441 2.7924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.23 0.03 0.02 2 6 0.00 -0.01 0.01 0.00 -0.00 0.01 0.02 -0.19 -0.01 3 6 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.16 -0.08 -0.01 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.06 0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.08 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.12 0.01 7 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.35 0.38 -0.06 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 11 6 0.00 0.03 -0.07 0.00 0.03 -0.08 0.02 -0.01 0.01 12 6 -0.02 0.02 -0.07 0.00 -0.04 0.08 0.04 0.00 -0.00 13 6 0.01 -0.03 0.07 -0.01 0.07 -0.18 -0.03 0.01 0.00 14 8 0.00 0.01 -0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.00 15 1 0.00 0.14 -0.34 0.04 -0.27 0.71 -0.06 -0.02 0.01 16 1 -0.01 -0.22 0.57 -0.01 -0.04 0.09 0.17 -0.03 -0.03 17 1 0.02 -0.21 0.64 0.02 -0.19 0.56 0.05 -0.01 -0.02 18 1 0.00 -0.02 0.12 0.01 -0.01 0.09 -0.49 0.16 -0.02 19 1 0.01 -0.01 -0.07 0.01 -0.00 -0.05 -0.15 -0.28 -0.01 20 1 -0.00 0.00 0.03 -0.00 0.00 0.03 0.28 0.31 0.04 31 32 33 A A A Frequencies -- 1111.5595 1173.7096 1199.8996 Red. masses -- 3.1618 1.8597 1.1067 Frc consts -- 2.3017 1.5094 0.9388 IR Inten -- 6.5490 2.5337 0.5032 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.05 0.09 -0.00 -0.01 -0.05 -0.00 2 6 0.03 0.11 0.00 0.05 -0.03 0.00 0.06 0.01 0.00 3 6 -0.09 -0.16 -0.01 -0.08 0.01 -0.01 -0.03 0.01 -0.00 4 6 0.05 0.07 0.01 -0.03 0.07 -0.00 -0.02 0.03 0.00 5 6 -0.03 0.30 -0.00 0.10 -0.15 0.01 -0.00 -0.01 -0.00 6 6 -0.03 -0.15 -0.02 0.01 -0.10 -0.00 -0.02 0.01 0.00 7 1 0.44 -0.51 0.12 0.12 -0.20 -0.00 -0.27 0.20 -0.04 8 7 -0.00 -0.05 0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 9 8 0.05 -0.00 0.04 -0.03 0.01 -0.04 0.00 0.00 -0.00 10 8 -0.04 -0.05 -0.06 0.02 0.02 0.02 0.00 -0.00 -0.00 11 6 -0.06 -0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 12 6 -0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 13 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 16 1 0.04 0.00 0.02 0.17 -0.06 -0.01 0.06 -0.02 -0.01 17 1 -0.11 -0.02 0.02 0.09 -0.04 -0.01 0.04 -0.01 -0.00 18 1 -0.03 -0.22 0.00 -0.34 0.21 -0.01 -0.22 0.15 -0.01 19 1 0.42 0.26 0.05 0.44 0.13 0.04 0.63 0.24 0.06 20 1 0.07 0.18 -0.02 0.02 0.67 0.03 -0.07 -0.58 -0.02 34 35 36 A A A Frequencies -- 1232.4896 1287.0457 1346.7460 Red. masses -- 2.1091 1.7839 1.4696 Frc consts -- 1.8876 1.7410 1.5705 IR Inten -- 2.3703 6.7887 27.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 2 6 -0.02 0.05 0.00 0.06 0.00 0.00 0.02 0.03 0.00 3 6 -0.01 0.05 -0.00 -0.03 0.07 0.00 0.02 0.01 0.00 4 6 0.23 -0.10 0.01 -0.09 -0.13 -0.00 0.06 -0.08 -0.01 5 6 0.08 0.01 0.01 -0.11 0.01 -0.01 -0.01 0.00 -0.00 6 6 -0.08 -0.03 -0.01 0.03 0.06 0.00 -0.03 0.02 -0.00 7 1 -0.26 0.09 -0.03 0.59 -0.34 0.08 0.14 -0.11 0.02 8 7 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 9 8 -0.00 0.01 -0.00 0.01 -0.01 0.01 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 -0.07 -0.08 -0.04 0.10 0.02 0.00 -0.06 0.11 0.03 12 6 -0.02 0.03 0.01 0.05 -0.05 -0.02 -0.10 -0.03 -0.01 13 6 0.01 -0.00 -0.00 -0.05 0.01 0.01 0.04 -0.01 -0.01 14 8 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 15 1 0.01 -0.00 -0.00 -0.01 0.05 0.01 0.15 0.05 0.01 16 1 -0.41 0.13 0.10 -0.28 0.04 0.02 0.81 -0.29 -0.16 17 1 -0.49 0.07 0.09 -0.24 0.16 0.06 -0.00 0.07 0.06 18 1 -0.45 0.40 -0.01 -0.38 0.35 -0.02 -0.21 0.18 -0.01 19 1 -0.11 0.02 -0.01 0.09 0.01 0.01 -0.18 -0.05 -0.02 20 1 0.02 0.09 0.01 0.02 -0.08 -0.01 -0.01 -0.11 -0.01 37 38 39 A A A Frequencies -- 1355.7041 1377.3604 1408.4948 Red. masses -- 2.8495 1.6621 14.3805 Frc consts -- 3.0857 1.8578 16.8087 IR Inten -- 1.2172 58.9416 180.2608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.16 -0.01 0.00 -0.07 -0.00 -0.00 0.03 0.00 2 6 0.11 0.02 0.01 0.07 0.03 0.01 -0.02 -0.01 -0.00 3 6 -0.14 0.09 -0.00 -0.07 0.05 -0.00 0.02 -0.01 0.00 4 6 -0.09 -0.10 -0.00 -0.01 -0.11 -0.01 -0.01 0.04 -0.00 5 6 0.20 0.09 0.02 0.05 0.02 0.00 0.04 -0.17 0.00 6 6 -0.08 0.06 -0.01 -0.07 0.06 -0.01 0.00 -0.00 0.01 7 1 -0.23 0.16 -0.01 0.16 -0.10 0.02 0.05 -0.03 -0.04 8 7 -0.01 0.01 0.02 -0.00 0.01 0.00 -0.18 0.71 -0.04 9 8 -0.00 0.01 -0.00 0.00 0.00 0.00 0.29 -0.17 0.28 10 8 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.16 -0.36 -0.25 11 6 0.06 0.06 0.02 -0.02 -0.04 -0.02 0.00 -0.01 0.00 12 6 0.03 -0.09 -0.03 -0.04 0.10 0.04 0.01 -0.01 0.00 13 6 -0.04 0.01 0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 14 8 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 15 1 0.08 0.09 0.03 -0.13 -0.13 -0.04 -0.09 -0.06 -0.02 16 1 0.10 -0.10 -0.06 -0.09 0.12 0.06 -0.01 0.01 -0.03 17 1 -0.42 0.27 0.09 0.81 -0.40 -0.15 -0.06 0.02 -0.00 18 1 0.44 -0.35 0.00 -0.04 0.03 -0.01 -0.05 0.05 -0.00 19 1 0.07 0.01 0.00 -0.06 -0.03 -0.01 0.02 0.01 -0.00 20 1 0.02 0.37 0.02 0.02 0.04 0.00 -0.00 0.02 0.01 40 41 42 A A A Frequencies -- 1447.4705 1484.5867 1529.4747 Red. masses -- 1.2311 2.1856 2.4588 Frc consts -- 1.5197 2.8381 3.3889 IR Inten -- 9.8904 5.2941 6.7018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.11 -0.00 0.10 -0.01 0.01 2 6 -0.00 0.00 -0.00 -0.17 -0.02 -0.01 -0.05 -0.09 -0.01 3 6 -0.00 -0.00 0.00 0.05 0.08 0.01 -0.11 0.09 -0.00 4 6 0.01 -0.00 -0.00 0.04 -0.12 -0.00 0.17 0.07 0.01 5 6 0.00 -0.00 0.00 -0.12 0.05 -0.01 -0.06 -0.14 -0.01 6 6 -0.00 0.00 -0.00 0.13 0.00 0.01 -0.12 0.12 -0.01 7 1 0.00 -0.00 0.00 -0.17 0.25 -0.01 0.45 -0.29 0.04 8 7 -0.00 0.01 -0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.02 9 8 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 0.00 10 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 11 6 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.04 -0.02 -0.00 12 6 0.02 0.04 0.02 -0.05 0.02 0.01 -0.01 0.00 -0.00 13 6 -0.08 0.03 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 14 8 0.00 -0.08 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.73 0.61 0.19 0.01 -0.01 -0.01 0.02 0.01 0.00 16 1 -0.05 0.07 0.03 0.13 -0.02 -0.02 0.01 -0.01 0.00 17 1 0.15 -0.09 -0.03 0.11 -0.04 -0.01 -0.17 0.04 0.03 18 1 -0.01 0.01 -0.00 0.12 0.05 0.01 0.50 -0.37 0.02 19 1 -0.00 0.00 0.00 0.55 0.28 0.05 0.35 0.06 0.03 20 1 0.00 0.00 0.00 0.11 0.60 0.03 0.10 -0.14 0.00 43 44 45 A A A Frequencies -- 1618.6065 1637.4091 1660.5876 Red. masses -- 6.0756 7.9058 7.5350 Frc consts -- 9.3782 12.4885 12.2421 IR Inten -- 53.9173 150.6222 38.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.36 0.02 0.08 -0.22 0.00 0.13 0.00 0.01 2 6 -0.16 -0.22 -0.02 -0.17 0.07 -0.01 -0.26 -0.04 -0.02 3 6 -0.03 0.17 0.00 0.23 -0.16 0.01 0.24 -0.09 0.01 4 6 -0.07 -0.23 -0.01 -0.08 0.12 0.00 -0.21 0.01 -0.01 5 6 0.15 0.13 0.01 0.08 -0.07 -0.00 0.29 0.03 0.04 6 6 -0.03 -0.16 -0.01 -0.18 0.21 -0.01 -0.25 0.09 -0.02 7 1 -0.12 -0.12 -0.02 0.28 -0.11 0.02 0.23 -0.28 0.03 8 7 0.12 0.05 0.16 0.30 0.08 0.32 -0.23 -0.09 -0.22 9 8 -0.07 0.02 -0.07 -0.16 0.05 -0.16 0.10 -0.02 0.10 10 8 -0.05 -0.07 -0.07 -0.09 -0.12 -0.12 0.07 0.09 0.09 11 6 0.06 -0.01 -0.01 0.02 -0.01 -0.00 0.15 -0.08 -0.03 12 6 -0.06 0.03 0.02 0.00 0.00 -0.00 -0.11 0.07 0.04 13 6 0.02 0.01 0.00 0.00 0.01 0.00 0.05 0.05 0.02 14 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.04 -0.01 15 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 16 1 0.10 -0.01 -0.00 -0.04 -0.00 0.04 0.16 0.02 -0.03 17 1 0.06 -0.01 -0.01 -0.08 0.03 0.00 -0.17 0.05 -0.01 18 1 0.30 -0.08 0.02 -0.29 0.25 -0.01 -0.21 0.26 0.00 19 1 0.34 -0.05 0.02 0.14 0.22 0.02 0.28 0.18 0.03 20 1 -0.01 -0.54 -0.02 0.16 0.31 0.03 0.14 -0.06 0.01 46 47 48 A A A Frequencies -- 1675.3966 1796.1168 2943.7510 Red. masses -- 6.2039 7.4725 1.0850 Frc consts -- 10.2600 14.2032 5.5397 IR Inten -- 245.1123 117.8942 194.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.13 0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.10 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 4 6 -0.01 0.08 0.01 0.03 -0.03 -0.01 -0.00 -0.00 0.00 5 6 -0.10 -0.04 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 6 6 0.09 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 7 1 -0.04 0.08 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.05 0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.33 -0.25 -0.10 -0.14 0.12 0.05 -0.00 -0.00 -0.00 12 6 -0.32 0.21 0.10 0.12 -0.15 -0.06 -0.00 0.00 0.00 13 6 0.14 0.15 0.05 0.25 0.48 0.17 0.05 -0.06 -0.03 14 8 -0.07 -0.12 -0.04 -0.15 -0.32 -0.11 -0.00 -0.00 -0.00 15 1 -0.01 0.02 0.01 -0.49 -0.07 -0.00 -0.59 0.74 0.31 16 1 0.40 0.06 -0.00 -0.41 -0.04 0.01 -0.00 -0.04 -0.01 17 1 -0.55 0.11 0.02 0.22 -0.01 -0.00 0.00 0.01 0.00 18 1 0.05 -0.11 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 19 1 -0.14 -0.07 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 20 1 -0.06 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3166.5802 3197.6287 3209.2177 Red. masses -- 1.0873 1.0871 1.0907 Frc consts -- 6.4236 6.5488 6.6182 IR Inten -- 0.6431 1.3993 6.1358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.06 0.01 -0.00 2 6 0.00 -0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 0.00 3 6 0.01 0.01 0.00 -0.04 -0.05 -0.00 -0.03 -0.04 -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 0.01 0.01 0.00 7 1 -0.00 -0.00 -0.00 0.03 0.04 0.00 -0.08 -0.10 -0.01 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 -0.03 -0.07 -0.02 -0.00 -0.01 -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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 17 1 0.41 0.86 0.29 0.03 0.07 0.02 0.02 0.04 0.01 18 1 -0.06 -0.07 -0.01 0.45 0.59 0.04 0.36 0.47 0.03 19 1 -0.01 0.02 0.00 0.22 -0.55 -0.00 -0.16 0.40 0.00 20 1 0.00 -0.00 0.00 -0.27 0.04 -0.02 0.66 -0.08 0.05 52 53 54 A A A Frequencies -- 3220.8218 3228.1545 3241.3211 Red. masses -- 1.0955 1.0917 1.0936 Frc consts -- 6.6958 6.7031 6.7695 IR Inten -- 12.4843 5.3174 1.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 2 6 -0.02 0.06 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 3 6 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.01 7 1 -0.14 -0.18 -0.02 0.00 0.00 0.00 0.56 0.77 0.06 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 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 -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 -0.02 0.02 0.01 -0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.29 0.90 0.32 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 18 1 -0.17 -0.22 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.00 19 1 0.25 -0.62 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.00 20 1 0.64 -0.08 0.05 -0.00 0.00 -0.00 0.25 -0.03 0.02 ------------------- - 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 -- 1505.841793 3105.315691 4429.414379 X 0.999559 -0.029605 -0.002516 Y 0.029621 0.999540 0.006513 Z 0.002322 -0.006585 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05752 0.02789 0.01955 Rotational constants (GHZ): 1.19849 0.58118 0.40744 Zero-point vibrational energy 383592.5 (Joules/Mol) 91.68081 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.55 71.09 116.84 192.37 217.05 (Kelvin) 277.61 322.77 364.89 426.28 489.53 582.50 676.40 731.76 799.48 857.59 962.54 1028.35 1066.22 1084.27 1150.38 1210.00 1229.27 1297.70 1311.34 1394.69 1437.62 1439.65 1481.09 1492.07 1551.01 1599.29 1688.71 1726.39 1773.28 1851.77 1937.67 1950.56 1981.71 2026.51 2082.59 2135.99 2200.57 2328.81 2355.87 2389.22 2410.52 2584.21 4235.40 4556.00 4600.67 4617.35 4634.04 4644.59 4663.54 Zero-point correction= 0.146103 (Hartree/Particle) Thermal correction to Energy= 0.157332 Thermal correction to Enthalpy= 0.158277 Thermal correction to Gibbs Free Energy= 0.106940 Sum of electronic and zero-point Energies= -627.314488 Sum of electronic and thermal Energies= -627.303259 Sum of electronic and thermal Enthalpies= -627.302314 Sum of electronic and thermal Free Energies= -627.353651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.728 40.621 108.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.405 Vibrational 96.950 34.660 35.222 Vibration 1 0.593 1.985 6.329 Vibration 2 0.595 1.978 4.841 Vibration 3 0.600 1.962 3.861 Vibration 4 0.613 1.920 2.892 Vibration 5 0.618 1.902 2.661 Vibration 6 0.635 1.850 2.199 Vibration 7 0.649 1.804 1.924 Vibration 8 0.665 1.757 1.705 Vibration 9 0.690 1.681 1.438 Vibration 10 0.720 1.595 1.211 Vibration 11 0.770 1.460 0.945 Vibration 12 0.827 1.316 0.737 Vibration 13 0.864 1.231 0.637 Vibration 14 0.911 1.127 0.533 Vibration 15 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.647273D-49 -49.188913 -113.261657 Total V=0 0.103179D+19 18.013592 41.477828 Vib (Bot) 0.429097D-63 -63.367445 -145.908933 Vib (Bot) 1 0.888111D+01 0.948467 2.183926 Vib (Bot) 2 0.418394D+01 0.621585 1.431253 Vib (Bot) 3 0.253556D+01 0.404074 0.930415 Vib (Bot) 4 0.152328D+01 0.182779 0.420865 Vib (Bot) 5 0.134376D+01 0.128322 0.295472 Vib (Bot) 6 0.103616D+01 0.015428 0.035525 Vib (Bot) 7 0.880121D+00 -0.055458 -0.127696 Vib (Bot) 8 0.768244D+00 -0.114501 -0.263648 Vib (Bot) 9 0.643225D+00 -0.191637 -0.441261 Vib (Bot) 10 0.545659D+00 -0.263078 -0.605761 Vib (Bot) 11 0.438674D+00 -0.357858 -0.823998 Vib (Bot) 12 0.358750D+00 -0.445208 -1.025129 Vib (Bot) 13 0.320675D+00 -0.493934 -1.137326 Vib (Bot) 14 0.280884D+00 -0.551473 -1.269813 Vib (Bot) 15 0.251529D+00 -0.599412 -1.380198 Vib (V=0) 0.684006D+04 3.835060 8.830552 Vib (V=0) 1 0.939517D+01 0.972905 2.240196 Vib (V=0) 2 0.471371D+01 0.673363 1.550475 Vib (V=0) 3 0.308439D+01 0.489169 1.126354 Vib (V=0) 4 0.210324D+01 0.322889 0.743479 Vib (V=0) 5 0.193377D+01 0.286405 0.659471 Vib (V=0) 6 0.165049D+01 0.217614 0.501074 Vib (V=0) 7 0.151223D+01 0.179618 0.413586 Vib (V=0) 8 0.141662D+01 0.151254 0.348276 Vib (V=0) 9 0.131470D+01 0.118827 0.273609 Vib (V=0) 10 0.124010D+01 0.093456 0.215190 Vib (V=0) 11 0.116516D+01 0.066385 0.152857 Vib (V=0) 12 0.111539D+01 0.047426 0.109202 Vib (V=0) 13 0.109400D+01 0.039016 0.089838 Vib (V=0) 14 0.107349D+01 0.030800 0.070919 Vib (V=0) 15 0.105970D+01 0.025184 0.057988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.162915D+07 6.211961 14.303570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001190 -0.000001554 -0.000005541 2 6 0.000001701 -0.000001236 0.000005707 3 6 -0.000007191 -0.000002996 -0.000000058 4 6 0.000001933 0.000004690 -0.000004513 5 6 0.000001984 0.000000442 0.000005902 6 6 -0.000005474 0.000003217 0.000000795 7 1 0.000000729 -0.000000143 -0.000000184 8 7 -0.000018716 -0.000019296 -0.000005917 9 8 0.000017923 0.000013584 0.000000960 10 8 0.000004718 0.000004449 0.000000783 11 6 -0.000000946 -0.000001922 0.000000487 12 6 0.000002191 0.000000790 -0.000000142 13 6 0.000000170 -0.000003857 -0.000002324 14 8 -0.000000875 0.000002621 0.000005343 15 1 0.000002097 0.000000846 -0.000000908 16 1 -0.000001409 0.000000459 -0.000000354 17 1 0.000000156 0.000000022 0.000000316 18 1 0.000000771 -0.000000288 0.000000082 19 1 -0.000000594 0.000000592 -0.000001114 20 1 -0.000000360 -0.000000420 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019296 RMS 0.000005235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021816 RMS 0.000002905 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 --- 0.00087 0.00305 0.00549 0.01335 0.01749 Eigenvalues --- 0.01771 0.01960 0.02058 0.02276 0.02407 Eigenvalues --- 0.02543 0.02573 0.02647 0.02764 0.03064 Eigenvalues --- 0.07772 0.11138 0.11157 0.11380 0.11954 Eigenvalues --- 0.12480 0.12773 0.13377 0.14770 0.15810 Eigenvalues --- 0.17500 0.18072 0.19344 0.19577 0.20216 Eigenvalues --- 0.23079 0.23239 0.24351 0.26887 0.30966 Eigenvalues --- 0.32191 0.33441 0.35756 0.35846 0.36402 Eigenvalues --- 0.36415 0.36571 0.36658 0.37360 0.39310 Eigenvalues --- 0.43280 0.46329 0.47063 0.51256 0.54378 Eigenvalues --- 0.59635 0.61404 0.78262 0.84446 Angle between quadratic step and forces= 83.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044139 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00000 0.00000 0.00001 0.00001 2.63466 R2 2.63308 -0.00000 0.00000 -0.00001 -0.00001 2.63306 R3 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R4 2.63110 -0.00000 0.00000 -0.00002 -0.00002 2.63108 R5 2.05209 -0.00000 0.00000 -0.00000 -0.00000 2.05209 R6 2.66362 0.00001 0.00000 0.00003 0.00003 2.66366 R7 2.05269 0.00000 0.00000 -0.00000 -0.00000 2.05269 R8 2.67031 -0.00000 0.00000 0.00001 0.00001 2.67032 R9 2.77233 0.00000 0.00000 0.00001 0.00001 2.77234 R10 2.63065 0.00000 0.00000 0.00002 0.00002 2.63067 R11 2.78863 0.00001 0.00000 0.00001 0.00001 2.78863 R12 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R13 2.32116 0.00002 0.00000 0.00004 0.00004 2.32120 R14 2.32550 -0.00000 0.00000 -0.00002 -0.00002 2.32548 R15 2.54467 0.00000 0.00000 0.00001 0.00001 2.54468 R16 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R17 2.79677 0.00000 0.00000 0.00001 0.00001 2.79678 R18 2.04910 -0.00000 0.00000 -0.00002 -0.00002 2.04908 R19 2.30308 0.00001 0.00000 0.00001 0.00001 2.30309 R20 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A1 2.08293 -0.00000 0.00000 -0.00001 -0.00001 2.08291 A2 2.10821 -0.00000 0.00000 -0.00000 -0.00000 2.10821 A3 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A4 2.09339 -0.00000 0.00000 -0.00001 -0.00001 2.09338 A5 2.10079 -0.00000 0.00000 -0.00000 -0.00000 2.10079 A6 2.08899 0.00000 0.00000 0.00001 0.00001 2.08900 A7 2.13944 0.00000 0.00000 0.00003 0.00003 2.13947 A8 2.08452 0.00000 0.00000 -0.00001 -0.00001 2.08451 A9 2.05901 -0.00000 0.00000 -0.00003 -0.00003 2.05899 A10 2.01832 -0.00000 0.00000 -0.00003 -0.00003 2.01829 A11 2.02100 -0.00000 0.00000 -0.00008 -0.00008 2.02092 A12 2.24184 0.00000 0.00000 0.00010 0.00010 2.24194 A13 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13704 A14 2.13916 0.00000 0.00000 0.00005 0.00005 2.13921 A15 2.00588 -0.00000 0.00000 -0.00005 -0.00005 2.00584 A16 2.09445 0.00000 0.00000 0.00002 0.00002 2.09448 A17 2.11673 -0.00000 0.00000 -0.00000 -0.00000 2.11672 A18 2.07188 -0.00000 0.00000 -0.00002 -0.00002 2.07186 A19 2.05702 0.00000 0.00000 0.00001 0.00001 2.05702 A20 2.04264 0.00000 0.00000 0.00003 0.00003 2.04267 A21 2.18274 -0.00001 0.00000 -0.00004 -0.00004 2.18271 A22 2.28352 0.00000 0.00000 0.00015 0.00015 2.28367 A23 1.98887 -0.00000 0.00000 -0.00008 -0.00008 1.98879 A24 2.00762 -0.00000 0.00000 -0.00007 -0.00007 2.00755 A25 2.08896 0.00000 0.00000 -0.00003 -0.00003 2.08893 A26 2.15774 -0.00000 0.00000 0.00003 0.00003 2.15777 A27 2.03648 0.00000 0.00000 0.00001 0.00001 2.03649 A28 2.17542 -0.00000 0.00000 0.00001 0.00001 2.17543 A29 2.00614 0.00000 0.00000 -0.00000 -0.00000 2.00614 A30 2.10162 0.00000 0.00000 -0.00000 -0.00000 2.10162 D1 -0.01358 -0.00000 0.00000 0.00001 0.00001 -0.01357 D2 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D3 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13648 D4 0.00060 -0.00000 0.00000 -0.00002 -0.00002 0.00058 D5 -0.00798 0.00000 0.00000 -0.00001 -0.00000 -0.00799 D6 -3.13201 -0.00000 0.00000 -0.00006 -0.00006 -3.13207 D7 3.12521 0.00000 0.00000 0.00001 0.00001 3.12522 D8 0.00118 -0.00000 0.00000 -0.00004 -0.00004 0.00114 D9 0.00626 0.00000 0.00000 0.00003 0.00003 0.00629 D10 -3.11283 -0.00000 0.00000 -0.00002 -0.00002 -3.11285 D11 -3.14100 0.00000 0.00000 0.00005 0.00005 -3.14096 D12 0.02309 0.00000 0.00000 0.00000 0.00000 0.02309 D13 0.02154 -0.00000 0.00000 -0.00008 -0.00008 0.02147 D14 -3.05749 0.00000 0.00000 -0.00005 -0.00005 -3.05754 D15 3.14095 -0.00000 0.00000 -0.00003 -0.00003 3.14091 D16 0.06191 0.00000 0.00000 -0.00000 -0.00000 0.06191 D17 -0.04381 0.00000 0.00000 0.00009 0.00009 -0.04372 D18 3.04483 0.00000 0.00000 0.00016 0.00016 3.04499 D19 3.02584 0.00000 0.00000 0.00005 0.00005 3.02589 D20 -0.16870 0.00000 0.00000 0.00012 0.00012 -0.16859 D21 2.72988 0.00000 0.00000 0.00067 0.00067 2.73055 D22 -0.32046 -0.00000 0.00000 0.00059 0.00059 -0.31986 D23 -0.33968 0.00000 0.00000 0.00071 0.00071 -0.33897 D24 2.89317 0.00000 0.00000 0.00063 0.00063 2.89380 D25 0.03822 -0.00000 0.00000 -0.00005 -0.00005 0.03817 D26 -3.12049 -0.00000 0.00000 0.00000 0.00000 -3.12048 D27 -3.05416 -0.00000 0.00000 -0.00012 -0.00012 -3.05428 D28 0.07032 -0.00000 0.00000 -0.00006 -0.00006 0.07025 D29 -0.72514 -0.00000 0.00000 0.00008 0.00008 -0.72506 D30 2.45681 0.00000 0.00000 0.00010 0.00010 2.45691 D31 2.36718 -0.00000 0.00000 0.00015 0.00015 2.36732 D32 -0.73406 0.00000 0.00000 0.00016 0.00016 -0.73390 D33 -3.06768 -0.00000 0.00000 -0.00003 -0.00003 -3.06771 D34 0.07221 -0.00000 0.00000 0.00003 0.00003 0.07224 D35 -0.01812 -0.00000 0.00000 0.00005 0.00005 -0.01808 D36 3.12176 0.00000 0.00000 0.00011 0.00011 3.12187 D37 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00011 D38 3.14064 0.00000 0.00000 0.00005 0.00005 3.14068 D39 -3.13990 -0.00000 0.00000 -0.00005 -0.00005 -3.13995 D40 0.00064 0.00000 0.00000 -0.00001 -0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.059991D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3923 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4095 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4131 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4671 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4757 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2283 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2306 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3466 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0896 -DE/DX = 0.0 ! ! R17 R(12,13) 1.48 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0843 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2187 -DE/DX = 0.0 ! ! R20 R(13,15) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3422 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7915 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8645 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.942 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.3661 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6911 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5828 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.4339 -DE/DX = 0.0 ! ! A9 A(4,3,18) 117.9712 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6393 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.7904 -DE/DX = 0.0 ! ! A12 A(5,4,11) 128.4539 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4436 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.5677 -DE/DX = 0.0 ! ! A15 A(6,5,8) 114.9259 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0047 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.2793 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7086 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.8588 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.0363 -DE/DX = 0.0 ! ! A21 A(9,8,10) 125.0599 -DE/DX = 0.0 ! ! A22 A(4,11,12) 130.8446 -DE/DX = 0.0 ! ! A23 A(4,11,17) 113.9495 -DE/DX = 0.0 ! ! A24 A(12,11,17) 115.0242 -DE/DX = 0.0 ! ! A25 A(11,12,13) 119.6867 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.6312 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.6821 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.6427 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.9434 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.4139 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7775 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.5484 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.7072 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.0331 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4576 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.4545 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.0622 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.0653 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3601 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -178.3531 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.9635 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 1.3232 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.2299 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -175.1839 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.961 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 3.5472 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -2.5052 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 174.4648 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 173.3707 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -9.6593 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 156.449 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -18.3268 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -19.4217 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 165.8025 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 2.187 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -178.7904 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -174.9973 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 4.0252 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -41.5428 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 140.7703 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 135.6376 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -42.0492 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) -175.7666 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) 4.1392 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -1.0357 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 178.87 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0062 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 179.9478 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) -179.9059 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) 0.0356 -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 0.179204D+01 0.455491D+01 0.151936D+02 x -0.177859D+01 -0.452073D+01 -0.150795D+02 y -0.217585D+00 -0.553047D+00 -0.184477D+01 z -0.259141D-01 -0.658671D-01 -0.219709D+00 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 0.116681D+03 0.172904D+02 0.192382D+02 aniso 0.116894D+03 0.173219D+02 0.192732D+02 xx 0.174054D+03 0.257922D+02 0.286976D+02 yx -0.101468D+02 -0.150360D+01 -0.167298D+01 yy 0.490812D+02 0.727308D+01 0.809240D+01 zx 0.207390D+02 0.307320D+01 0.341940D+01 zy 0.621761D+01 0.921355D+00 0.102515D+01 zz 0.126909D+03 0.188060D+02 0.209245D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09830828 0.01067146 -0.07267783 6 2.68671057 0.43252852 -0.32486034 6 3.81524464 0.29163135 -2.69746190 6 2.43789738 -0.25544509 -4.91072186 6 -0.18872502 -0.60508919 -4.58036474 6 -1.33746785 -0.51903494 -2.21535055 1 -3.35618306 -0.84011467 -2.08993898 7 -1.93622490 -0.96555914 -6.72343495 8 -1.62639221 0.35206137 -8.60908260 8 -3.64776167 -2.51467424 -6.44266963 6 3.93711305 -0.53954959 -7.22533592 6 3.43635050 -1.77910936 -9.39053049 6 5.38350782 -1.91005419 -11.39387115 8 7.47636752 -0.95963817 -11.24953051 1 4.81428956 -2.96865854 -13.11283941 1 1.65530956 -2.71625138 -9.77583577 1 5.82488378 0.27379285 -7.10375774 1 5.84132736 0.57281509 -2.86909603 1 3.83318322 0.86150049 1.32215519 1 -0.80684149 0.10517885 1.76568641 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179204D+01 0.455491D+01 0.151936D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.179204D+01 0.455491D+01 0.151936D+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 0.116681D+03 0.172904D+02 0.192382D+02 aniso 0.116894D+03 0.173219D+02 0.192732D+02 xx 0.124258D+03 0.184131D+02 0.204874D+02 yx 0.126852D+02 0.187976D+01 0.209151D+01 yy 0.554128D+02 0.821133D+01 0.913634D+01 zx -0.235769D+02 -0.349373D+01 -0.388730D+01 zy 0.221564D+02 0.328323D+01 0.365309D+01 zz 0.170373D+03 0.252467D+02 0.280908D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-23\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\\0,1\C,0.0375062648,0.0038712408,0.0528739385\C,0.143339 8188,0.0724896494,1.4413539597\C,1.3988593133,0.078466658,2.0431701449 \C,2.5963132002,0.0246231291,1.3015645991\C,2.4447392373,-0.0089032411 ,-0.1029472914\C,1.1967479598,-0.0416726451,-0.7188429171\H,1.15112460 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THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 16 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 3.2 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 15:58:49 2024. -----Kestrel cluster job statistics----- Time info: real 12m23.471s user 59m1.729s sys 0m30.065s Disk space usage: 44K /scratch/305108.kestrel.chem.wisc.edu