Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305120.kestrel.chem.wisc.edu/Gau-218604.inp" -scrdir="/scratch/305120.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 218605. 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 Z antisyn c1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 O 8 B9 5 A8 4 D7 0 C 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 12 B15 11 A14 4 D13 0 H 11 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.48 B9 1.258 B10 1.54 B11 1.309 B12 1.54 B13 1.275 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -20. D7 160. D8 -180. D9 30. D10 0. D11 20. D12 -160. D13 -180. D14 -150. D15 180. D16 180. D17 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,19) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,18) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.48 estimate D2E/DX2 ! ! R14 R(8,10) 1.258 estimate D2E/DX2 ! ! R15 R(11,12) 1.309 estimate D2E/DX2 ! ! R16 R(11,17) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.54 estimate D2E/DX2 ! ! R18 R(12,16) 1.09 estimate D2E/DX2 ! ! R19 R(13,14) 1.275 estimate D2E/DX2 ! ! R20 R(13,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,20) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,19) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,19) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,18) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,17) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,16) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 180.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(20,1,2,19) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(20,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 180.0 estimate D2E/DX2 ! ! D11 D(19,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,12) 30.0 estimate D2E/DX2 ! ! D22 D(3,4,11,17) -150.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -150.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) 30.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) -20.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 160.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 160.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -20.0 estimate D2E/DX2 ! ! D33 D(4,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 180.0 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 20.0 estimate D2E/DX2 ! ! D38 D(11,12,13,15) -160.0 estimate D2E/DX2 ! ! D39 D(16,12,13,14) -160.0 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 20.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 -0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 8 0 5.026734 0.438373 -0.086941 10 8 0 3.816516 -0.372617 -1.961100 11 6 0 3.800985 0.000000 2.194500 12 6 0 3.876924 -0.566814 3.371970 13 6 0 2.632585 -1.233653 3.987230 14 8 0 1.658341 -1.577358 3.240007 15 1 0 2.584734 -1.411804 5.061508 16 1 0 4.820892 -0.566814 3.916970 17 1 0 4.681719 0.471984 1.759024 18 1 0 1.233653 0.000000 3.226750 19 1 0 -0.943968 0.000000 1.969500 20 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 O 5.046562 5.267322 4.418646 3.004546 2.598153 10 O 4.307035 5.115362 4.858230 3.663536 2.409382 11 C 4.389000 3.878194 2.567982 1.540000 2.567982 12 C 5.169333 4.375438 2.972193 2.470008 3.698444 13 C 4.934613 3.875563 2.627391 2.849000 4.176987 14 O 3.966837 2.921338 1.971191 2.537430 3.693255 15 H 5.856014 4.679942 3.517501 3.903178 5.256029 16 H 6.237382 5.456618 4.044594 3.474630 4.604704 17 H 5.023488 4.717327 3.500658 2.288733 2.867152 18 H 3.454536 2.184034 1.090000 2.184034 3.454536 19 H 2.184034 1.090000 2.184034 3.454536 3.939000 20 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 N 2.550459 2.754786 0.000000 9 O 3.869192 4.185919 1.480000 0.000000 10 O 2.893035 2.614433 1.258000 2.373774 0.000000 11 C 3.878194 4.750285 2.954551 2.626710 4.172301 12 C 4.897858 5.837869 4.171709 3.781076 5.336947 13 C 5.056087 6.082515 5.038162 5.012633 6.125823 14 O 4.276535 5.300262 4.796365 5.145661 5.758527 15 H 6.095481 7.136510 6.109057 5.991080 7.205152 16 H 5.883812 6.774883 4.824020 4.133289 5.966422 17 H 4.268387 4.979418 2.715650 1.878231 3.911681 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 2.858683 2.441460 1.275000 0.000000 15 H 3.419384 2.288733 1.090000 2.050238 0.000000 16 H 2.080479 1.090000 2.288733 3.388393 2.650354 17 H 1.090000 2.080479 3.474630 3.941310 4.341935 18 H 2.767081 2.707258 2.014259 1.633583 2.680474 19 H 4.750285 5.052643 4.287757 3.297614 4.899534 20 H 5.479000 6.237382 5.903790 4.856578 6.773319 16 17 18 19 20 16 H 0.000000 17 H 2.399000 0.000000 18 H 3.696750 3.777055 0.000000 19 H 6.111262 5.649374 2.514500 0.000000 20 H 7.311912 6.097512 4.355242 2.514500 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393565 2.706493 -0.097792 2 6 0 0.949536 2.315600 -0.367016 3 6 0 1.280463 0.934660 -0.479677 4 6 0 0.268289 -0.055387 -0.323114 5 6 0 -1.074813 0.335507 -0.053890 6 6 0 -1.405739 1.716447 0.058771 7 1 0 -2.433454 2.015552 0.264776 8 7 0 -2.154844 -0.720912 0.113169 9 8 0 -1.945226 -2.084625 -0.422320 10 8 0 -3.226888 -0.436083 0.706598 11 6 0 0.626047 -1.548295 -0.444910 12 6 0 1.820978 -1.964445 -0.109588 13 6 0 2.869020 -0.961125 0.406704 14 8 0 2.497594 0.167960 0.868045 15 1 0 3.928348 -1.216240 0.377730 16 1 0 2.074197 -3.021114 -0.195794 17 1 0 -0.115749 -2.258436 -0.810337 18 1 0 2.308178 0.635555 -0.685682 19 1 0 1.724033 3.073164 -0.486815 20 1 0 -0.646784 3.763162 -0.011586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1370892 0.7477366 0.4811663 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 742.1110631958 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= 4.47D-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 2 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.319759298 A.U. after 20 cycles NFock= 20 Conv=0.45D-08 -V/T= 2.0104 ********************************************************************** 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 -- -19.21602 -19.17610 -19.17037 -14.56586 -10.30544 Alpha occ. eigenvalues -- -10.27251 -10.23696 -10.22167 -10.22147 -10.22137 Alpha occ. eigenvalues -- -10.22059 -10.21570 -10.21341 -1.16159 -1.05937 Alpha occ. eigenvalues -- -0.95466 -0.87685 -0.81802 -0.79658 -0.75979 Alpha occ. eigenvalues -- -0.70407 -0.66259 -0.63663 -0.60455 -0.56322 Alpha occ. eigenvalues -- -0.54260 -0.52293 -0.50095 -0.49317 -0.48807 Alpha occ. eigenvalues -- -0.48187 -0.45957 -0.45766 -0.43631 -0.41521 Alpha occ. eigenvalues -- -0.39688 -0.38345 -0.37428 -0.34634 -0.31487 Alpha occ. eigenvalues -- -0.31147 -0.29636 -0.28678 -0.27035 -0.26405 Alpha occ. eigenvalues -- -0.22229 Alpha virt. eigenvalues -- -0.12329 -0.09868 -0.01826 0.00087 0.03221 Alpha virt. eigenvalues -- 0.04679 0.09146 0.10352 0.12727 0.13745 Alpha virt. eigenvalues -- 0.14015 0.14942 0.16573 0.17971 0.19829 Alpha virt. eigenvalues -- 0.21649 0.23330 0.25074 0.26567 0.28766 Alpha virt. eigenvalues -- 0.30670 0.34152 0.36041 0.40571 0.46219 Alpha virt. eigenvalues -- 0.47470 0.49276 0.51035 0.51646 0.52910 Alpha virt. eigenvalues -- 0.53568 0.54133 0.56428 0.57026 0.57364 Alpha virt. eigenvalues -- 0.57922 0.58840 0.59929 0.60463 0.61912 Alpha virt. eigenvalues -- 0.64601 0.66289 0.67715 0.69037 0.69806 Alpha virt. eigenvalues -- 0.74384 0.77664 0.78108 0.79303 0.80341 Alpha virt. eigenvalues -- 0.81418 0.82822 0.84197 0.85198 0.86906 Alpha virt. eigenvalues -- 0.86929 0.88521 0.89065 0.92537 0.92965 Alpha virt. eigenvalues -- 0.95991 0.96912 0.97547 0.99861 1.00549 Alpha virt. eigenvalues -- 1.01632 1.03169 1.05857 1.07099 1.09183 Alpha virt. eigenvalues -- 1.11062 1.14180 1.18302 1.19552 1.21194 Alpha virt. eigenvalues -- 1.23085 1.25134 1.27259 1.28339 1.32774 Alpha virt. eigenvalues -- 1.37385 1.38203 1.40159 1.41681 1.44099 Alpha virt. eigenvalues -- 1.44847 1.45903 1.46726 1.49928 1.53081 Alpha virt. eigenvalues -- 1.54627 1.56478 1.58888 1.61108 1.65953 Alpha virt. eigenvalues -- 1.71217 1.72182 1.73210 1.75805 1.77375 Alpha virt. eigenvalues -- 1.79027 1.83327 1.84505 1.86408 1.87793 Alpha virt. eigenvalues -- 1.89704 1.90841 1.92812 1.93911 1.95343 Alpha virt. eigenvalues -- 1.96921 1.99875 2.02803 2.04708 2.06739 Alpha virt. eigenvalues -- 2.07649 2.08939 2.10678 2.15019 2.16417 Alpha virt. eigenvalues -- 2.21302 2.24100 2.25063 2.27016 2.29120 Alpha virt. eigenvalues -- 2.36225 2.36610 2.38581 2.42496 2.45624 Alpha virt. eigenvalues -- 2.49468 2.51964 2.54447 2.55302 2.57164 Alpha virt. eigenvalues -- 2.59985 2.62518 2.65075 2.69077 2.71122 Alpha virt. eigenvalues -- 2.74447 2.76375 2.81114 2.85151 2.88348 Alpha virt. eigenvalues -- 2.92197 2.96449 3.04797 3.16026 3.32461 Alpha virt. eigenvalues -- 3.60718 3.76064 3.88500 3.91219 4.04388 Alpha virt. eigenvalues -- 4.05359 4.10708 4.15078 4.21737 4.31342 Alpha virt. eigenvalues -- 4.38399 4.44395 4.69926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882359 0.508809 -0.024871 -0.030280 -0.014744 0.513217 2 C 0.508809 4.915714 0.504665 -0.019779 -0.038807 -0.026063 3 C -0.024871 0.504665 5.069444 0.479600 -0.013214 -0.047486 4 C -0.030280 -0.019779 0.479600 4.841747 0.482649 -0.048090 5 C -0.014744 -0.038807 -0.013214 0.482649 4.899696 0.444045 6 C 0.513217 -0.026063 -0.047486 -0.048090 0.444045 5.050541 7 H -0.035515 0.003841 0.000294 0.004873 -0.032860 0.350345 8 N 0.003156 -0.000208 0.004156 -0.037660 0.155723 -0.049912 9 O -0.000008 0.000002 -0.000029 -0.011582 -0.030387 0.002387 10 O 0.000440 -0.000001 -0.000050 0.002323 -0.062557 0.003126 11 C -0.000150 0.005452 -0.044143 0.380992 -0.040569 0.007499 12 C 0.000010 0.000369 -0.019738 -0.037254 0.004488 -0.000248 13 C -0.000015 0.001363 -0.005416 -0.019447 0.000246 -0.000013 14 O -0.000357 -0.006061 -0.115421 -0.033258 -0.002365 0.000361 15 H -0.000000 -0.000085 0.000306 0.000195 -0.000010 0.000000 16 H -0.000000 0.000008 0.000250 0.003487 -0.000159 0.000002 17 H -0.000006 -0.000060 0.003772 -0.025600 -0.004867 -0.000163 18 H 0.004177 -0.034042 0.376560 -0.043709 0.003298 0.000333 19 H -0.039702 0.359162 -0.035747 0.003313 0.000773 0.003783 20 H 0.361369 -0.038633 0.004388 0.000522 0.003162 -0.037907 7 8 9 10 11 12 1 C -0.035515 0.003156 -0.000008 0.000440 -0.000150 0.000010 2 C 0.003841 -0.000208 0.000002 -0.000001 0.005452 0.000369 3 C 0.000294 0.004156 -0.000029 -0.000050 -0.044143 -0.019738 4 C 0.004873 -0.037660 -0.011582 0.002323 0.380992 -0.037254 5 C -0.032860 0.155723 -0.030387 -0.062557 -0.040569 0.004488 6 C 0.350345 -0.049912 0.002387 0.003126 0.007499 -0.000248 7 H 0.542387 -0.008925 0.000069 0.010883 -0.000105 0.000001 8 N -0.008925 6.265375 0.205488 0.258184 -0.012283 0.000203 9 O 0.000069 0.205488 8.280829 -0.058386 -0.026510 0.002461 10 O 0.010883 0.258184 -0.058386 8.144158 0.000064 0.000013 11 C -0.000105 -0.012283 -0.026510 0.000064 5.030506 0.539154 12 C 0.000001 0.000203 0.002461 0.000013 0.539154 5.167278 13 C 0.000000 -0.000021 -0.000025 -0.000000 -0.014488 0.323658 14 O -0.000000 -0.000004 0.000000 0.000000 -0.005197 -0.062263 15 H -0.000000 -0.000000 0.000000 0.000000 0.003153 -0.078581 16 H -0.000000 -0.000002 0.000064 0.000000 -0.036089 0.353956 17 H -0.000004 -0.002269 0.027690 0.000264 0.339079 -0.035575 18 H 0.000011 -0.000036 -0.000001 0.000000 -0.005631 0.005749 19 H -0.000132 0.000003 -0.000000 -0.000000 -0.000140 0.000005 20 H -0.004435 -0.000051 0.000000 0.000001 0.000003 0.000000 13 14 15 16 17 18 1 C -0.000015 -0.000357 -0.000000 -0.000000 -0.000006 0.004177 2 C 0.001363 -0.006061 -0.000085 0.000008 -0.000060 -0.034042 3 C -0.005416 -0.115421 0.000306 0.000250 0.003772 0.376560 4 C -0.019447 -0.033258 0.000195 0.003487 -0.025600 -0.043709 5 C 0.000246 -0.002365 -0.000010 -0.000159 -0.004867 0.003298 6 C -0.000013 0.000361 0.000000 0.000002 -0.000163 0.000333 7 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 0.000011 8 N -0.000021 -0.000004 -0.000000 -0.000002 -0.002269 -0.000036 9 O -0.000025 0.000000 0.000000 0.000064 0.027690 -0.000001 10 O -0.000000 0.000000 0.000000 0.000000 0.000264 0.000000 11 C -0.014488 -0.005197 0.003153 -0.036089 0.339079 -0.005631 12 C 0.323658 -0.062263 -0.078581 0.353956 -0.035575 0.005749 13 C 4.798944 0.423917 0.347302 -0.033442 0.003468 -0.008401 14 O 0.423917 8.306302 -0.042924 0.002548 -0.000014 -0.057955 15 H 0.347302 -0.042924 0.623268 0.002225 -0.000134 -0.005451 16 H -0.033442 0.002548 0.002225 0.558056 -0.005517 -0.000390 17 H 0.003468 -0.000014 -0.000134 -0.005517 0.466606 0.000073 18 H -0.008401 -0.057955 -0.005451 -0.000390 0.000073 0.580214 19 H 0.000057 0.000427 -0.000004 -0.000000 0.000001 -0.003785 20 H 0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000149 19 20 1 C -0.039702 0.361369 2 C 0.359162 -0.038633 3 C -0.035747 0.004388 4 C 0.003313 0.000522 5 C 0.000773 0.003162 6 C 0.003783 -0.037907 7 H -0.000132 -0.004435 8 N 0.000003 -0.000051 9 O -0.000000 0.000000 10 O -0.000000 0.000001 11 C -0.000140 0.000003 12 C 0.000005 0.000000 13 C 0.000057 0.000000 14 O 0.000427 0.000003 15 H -0.000004 -0.000000 16 H -0.000000 0.000000 17 H 0.000001 -0.000000 18 H -0.003785 -0.000149 19 H 0.570280 -0.004009 20 H -0.004009 0.564505 Mulliken charges: 1 1 C -0.127889 2 C -0.135645 3 C -0.137319 4 C 0.106957 5 C 0.246458 6 C -0.165758 7 H 0.169271 8 N 0.219083 9 O -0.392063 10 O -0.298460 11 C -0.120597 12 C -0.163687 13 C 0.182311 14 O -0.407738 15 H 0.150740 16 H 0.155003 17 H 0.233255 18 H 0.189134 19 H 0.145714 20 H 0.151230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023342 2 C 0.010069 3 C 0.051815 4 C 0.106957 5 C 0.246458 6 C 0.003513 8 N 0.219083 9 O -0.392063 10 O -0.298460 11 C 0.112658 12 C -0.008684 13 C 0.333051 14 O -0.407738 Electronic spatial extent (au): = 2241.0058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1585 Y= 1.4959 Z= -1.0475 Tot= 4.5418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3605 YY= -66.5964 ZZ= -76.5920 XY= -11.6525 XZ= -1.8439 YZ= -0.9127 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1775 YY= 5.5866 ZZ= -4.4090 XY= -11.6525 XZ= -1.8439 YZ= -0.9127 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8808 YYY= 12.1266 ZZZ= 7.0654 XYY= 15.3516 XXY= 0.9446 XXZ= -7.8941 XZZ= -6.3131 YZZ= -7.5983 YYZ= 1.9052 XYZ= -3.6097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1536.0346 YYYY= -1028.0879 ZZZZ= -151.9683 XXXY= -75.1473 XXXZ= 9.1062 YYYX= -25.1610 YYYZ= 6.9984 ZZZX= 1.6088 ZZZY= 4.0471 XXYY= -435.1430 XXZZ= -297.8399 YYZZ= -227.7239 XXYZ= -11.5549 YYXZ= -6.9540 ZZXY= 8.7536 N-N= 7.421110631958D+02 E-N=-2.946800386906D+03 KE= 6.208561733314D+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 0.028652107 -0.002588803 0.005882540 2 6 0.023485121 0.003338855 -0.007709067 3 6 -0.024785512 0.043916583 -0.047021520 4 6 0.027042431 0.016556608 -0.010037958 5 6 0.004837584 0.002861520 0.008410423 6 6 -0.008653809 -0.001691660 0.005055526 7 1 0.001786809 0.000120144 0.004236317 8 7 0.074296105 0.014950047 0.004816424 9 8 -0.105829981 -0.036883453 -0.068360731 10 8 -0.007040002 0.020960451 0.063698420 11 6 -0.028797408 0.016955018 -0.034789405 12 6 -0.024476292 -0.032289505 0.055151112 13 6 -0.001933647 -0.032358028 -0.055051851 14 8 0.069592129 -0.055616542 0.090944464 15 1 0.001154734 -0.000203435 0.006951011 16 1 -0.005402576 0.000235542 0.004897581 17 1 -0.012254518 -0.001217147 0.000756413 18 1 -0.018760922 0.041717748 -0.026993684 19 1 0.003154199 0.001024398 -0.000954748 20 1 0.003933448 0.000211659 0.000118732 ------------------------------------------------------------------- Cartesian Forces: Max 0.105829981 RMS 0.033045567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.306884160 RMS 0.068013441 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=-5.47758858D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.22162295 RMS(Int)= 0.01557434 Iteration 2 RMS(Cart)= 0.06251310 RMS(Int)= 0.00097075 Iteration 3 RMS(Cart)= 0.00198032 RMS(Int)= 0.00011425 Iteration 4 RMS(Cart)= 0.00000256 RMS(Int)= 0.00011424 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03175 0.00000 -0.01349 -0.01351 2.67841 R2 2.69191 -0.04884 0.00000 -0.02053 -0.02055 2.67136 R3 2.05980 -0.00347 0.00000 -0.00155 -0.00155 2.05825 R4 2.69191 -0.02686 0.00000 -0.01124 -0.01123 2.68068 R5 2.05980 -0.00321 0.00000 -0.00144 -0.00144 2.05836 R6 2.69191 -0.00307 0.00000 -0.00106 -0.00104 2.69088 R7 2.05980 -0.02699 0.00000 -0.01210 -0.01210 2.04770 R8 2.69191 0.00789 0.00000 0.00356 0.00358 2.69550 R9 2.91018 0.03260 0.00000 0.01572 0.01572 2.92590 R10 2.69191 -0.02180 0.00000 -0.00900 -0.00900 2.68291 R11 2.87238 -0.03348 0.00000 -0.01579 -0.01579 2.85659 R12 2.05980 -0.00424 0.00000 -0.00190 -0.00190 2.05790 R13 2.79679 -0.13090 0.00000 -0.05884 -0.05884 2.73795 R14 2.37728 -0.06721 0.00000 -0.01998 -0.01998 2.35730 R15 2.47365 0.14687 0.00000 0.04935 0.04935 2.52300 R16 2.05980 -0.01073 0.00000 -0.00481 -0.00481 2.05499 R17 2.91018 -0.00030 0.00000 -0.00015 -0.00015 2.91003 R18 2.05980 -0.00223 0.00000 -0.00100 -0.00100 2.05880 R19 2.40940 -0.09148 0.00000 -0.02839 -0.02839 2.38101 R20 2.05980 0.00683 0.00000 0.00306 0.00306 2.06286 A1 2.09440 -0.00515 0.00000 -0.00341 -0.00346 2.09094 A2 2.09440 0.00449 0.00000 0.00279 0.00281 2.09721 A3 2.09440 0.00065 0.00000 0.00062 0.00063 2.09503 A4 2.09440 0.01015 0.00000 0.00478 0.00477 2.09917 A5 2.09440 -0.00430 0.00000 -0.00195 -0.00195 2.09245 A6 2.09440 -0.00585 0.00000 -0.00283 -0.00283 2.09157 A7 2.09440 0.01779 0.00000 0.00943 0.00944 2.10384 A8 2.09440 -0.02822 0.00000 -0.01568 -0.01572 2.07867 A9 2.09440 0.01043 0.00000 0.00625 0.00621 2.10061 A10 2.09440 -0.04989 0.00000 -0.02456 -0.02457 2.06983 A11 2.09440 0.09628 0.00000 0.04819 0.04810 2.14249 A12 2.09440 -0.04639 0.00000 -0.02363 -0.02371 2.07068 A13 2.09440 0.02700 0.00000 0.01397 0.01398 2.10838 A14 2.09440 0.03301 0.00000 0.01643 0.01642 2.11082 A15 2.09440 -0.06001 0.00000 -0.03040 -0.03041 2.06399 A16 2.09440 0.00010 0.00000 -0.00020 -0.00024 2.09416 A17 2.09440 0.00179 0.00000 0.00115 0.00116 2.09556 A18 2.09440 -0.00189 0.00000 -0.00094 -0.00093 2.09347 A19 2.09440 0.02115 0.00000 0.01065 0.01065 2.10504 A20 2.09440 -0.01653 0.00000 -0.00832 -0.00833 2.08607 A21 2.09440 -0.00462 0.00000 -0.00232 -0.00233 2.09207 A22 2.09440 0.30688 0.00000 0.16053 0.16053 2.25493 A23 2.09440 -0.15923 0.00000 -0.08355 -0.08355 2.01084 A24 2.09440 -0.14765 0.00000 -0.07698 -0.07698 2.01741 A25 2.09440 0.28474 0.00000 0.14895 0.14887 2.24327 A26 2.09440 -0.13630 0.00000 -0.07103 -0.07111 2.02329 A27 2.09440 -0.14844 0.00000 -0.07792 -0.07800 2.01640 A28 2.09440 0.09378 0.00000 0.04906 0.04869 2.14309 A29 2.09440 -0.04865 0.00000 -0.02553 -0.02589 2.06850 A30 2.09440 -0.04512 0.00000 -0.02353 -0.02389 2.07050 D1 -0.00000 -0.00735 0.00000 -0.00524 -0.00522 -0.00522 D2 3.14159 -0.01186 0.00000 -0.00845 -0.00851 3.13308 D3 3.14159 0.00041 0.00000 0.00029 0.00035 -3.14124 D4 -0.00000 -0.00410 0.00000 -0.00292 -0.00294 -0.00294 D5 0.00000 0.00454 0.00000 0.00324 0.00331 0.00331 D6 3.14159 0.00692 0.00000 0.00494 0.00496 -3.13663 D7 -3.14159 -0.00322 0.00000 -0.00230 -0.00225 3.13934 D8 -0.00000 -0.00084 0.00000 -0.00059 -0.00060 -0.00060 D9 -0.00000 -0.00258 0.00000 -0.00186 -0.00200 -0.00200 D10 3.14159 -0.02057 0.00000 -0.01463 -0.01474 3.12685 D11 -3.14159 0.00193 0.00000 0.00135 0.00129 -3.14030 D12 0.00000 -0.01606 0.00000 -0.01142 -0.01145 -0.01145 D13 0.00000 0.01532 0.00000 0.01097 0.01089 0.01089 D14 3.14159 -0.01351 0.00000 -0.00968 -0.01001 3.13158 D15 3.14159 0.03331 0.00000 0.02373 0.02379 -3.11780 D16 -0.00000 0.00448 0.00000 0.00308 0.00288 0.00288 D17 0.00000 -0.01812 0.00000 -0.01297 -0.01283 -0.01283 D18 3.14159 -0.01236 0.00000 -0.00883 -0.00856 3.13303 D19 -3.14159 0.01071 0.00000 0.00768 0.00721 -3.13439 D20 -0.00000 0.01647 0.00000 0.01182 0.01147 0.01147 D21 0.52360 0.08777 0.00000 0.06389 0.06402 0.58762 D22 -2.61799 0.08849 0.00000 0.06440 0.06453 -2.55346 D23 -2.61799 0.05894 0.00000 0.04324 0.04311 -2.57489 D24 0.52360 0.05966 0.00000 0.04375 0.04362 0.56722 D25 -0.00000 0.00819 0.00000 0.00587 0.00583 0.00583 D26 -3.14159 0.00582 0.00000 0.00417 0.00418 -3.13741 D27 3.14159 0.00242 0.00000 0.00173 0.00167 -3.13992 D28 0.00000 0.00005 0.00000 0.00003 0.00002 0.00002 D29 -0.34907 -0.00735 0.00000 -0.00533 -0.00534 -0.35441 D30 2.79253 -0.00079 0.00000 -0.00054 -0.00055 2.79197 D31 2.79253 -0.00158 0.00000 -0.00119 -0.00118 2.79135 D32 -0.34907 0.00498 0.00000 0.00360 0.00361 -0.34546 D33 0.00000 0.08968 0.00000 0.06235 0.06237 0.06237 D34 3.14159 0.05576 0.00000 0.03825 0.03823 -3.10336 D35 3.14159 0.08895 0.00000 0.06183 0.06185 -3.07974 D36 -0.00000 0.05503 0.00000 0.03774 0.03772 0.03772 D37 0.34907 0.05314 0.00000 0.03913 0.03914 0.38821 D38 -2.79253 -0.01674 0.00000 -0.01189 -0.01186 -2.80439 D39 -2.79253 0.08706 0.00000 0.06322 0.06320 -2.72933 D40 0.34907 0.01718 0.00000 0.01220 0.01219 0.36126 Item Value Threshold Converged? Maximum Force 0.306884 0.000450 NO RMS Force 0.068013 0.000300 NO Maximum Displacement 1.114954 0.001800 NO RMS Displacement 0.277014 0.001200 NO Predicted change in Energy=-2.086678D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030009 0.113588 -0.182243 2 6 0 -0.121820 0.127257 1.232067 3 6 0 1.053161 0.079978 2.025466 4 6 0 2.337340 0.015853 1.413577 5 6 0 2.415550 0.013924 -0.010672 6 6 0 1.238633 0.058961 -0.803445 7 1 0 1.314381 0.052934 -1.889786 8 7 0 3.751601 -0.041584 -0.715618 9 8 0 4.966687 0.339785 -0.024731 10 8 0 3.804155 -0.414801 -1.904746 11 6 0 3.652827 -0.024638 2.229137 12 6 0 3.893161 -0.588100 3.415427 13 6 0 2.943485 -1.430124 4.287477 14 8 0 1.942149 -2.034285 3.818588 15 1 0 3.174742 -1.545654 5.348047 16 1 0 4.898983 -0.453277 3.811776 17 1 0 4.499442 0.478482 1.767976 18 1 0 0.961533 0.105348 3.104883 19 1 0 -1.098271 0.177362 1.712143 20 1 0 -0.933344 0.150288 -0.789654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417352 0.000000 3 C 2.459343 1.418555 0.000000 4 C 2.856665 2.468365 1.423951 0.000000 5 C 2.453596 2.827630 2.450781 1.426396 0.000000 6 C 1.413623 2.449246 2.835063 2.474712 1.419736 7 H 2.174112 3.437173 3.924049 3.458327 2.178340 8 N 3.822191 4.338822 3.848363 2.556737 1.511642 9 O 5.004293 5.245723 4.425663 3.014486 2.571902 10 O 4.236393 5.054374 4.822794 3.653529 2.387372 11 C 4.404219 3.907069 2.609730 1.548317 2.559119 12 C 5.369065 4.625891 3.231706 2.606289 3.779408 13 C 5.585975 4.599681 3.312163 3.273769 4.564874 14 O 4.950699 3.952509 2.911305 3.184858 4.368353 15 H 6.603607 5.532382 4.264192 4.315044 5.632454 16 H 6.369340 5.674538 4.273829 3.540262 4.582229 17 H 4.944940 4.665471 3.478787 2.239266 2.778850 18 H 3.433428 2.163695 1.083596 2.182057 3.439362 19 H 2.175764 1.089239 2.176308 3.452340 3.916854 20 H 1.089178 2.178636 3.446164 3.945842 3.441003 6 7 8 9 10 6 C 0.000000 7 H 1.088995 0.000000 8 N 2.516512 2.706963 0.000000 9 O 3.818853 4.110968 1.448862 0.000000 10 O 2.831822 2.533372 1.247429 2.335667 0.000000 11 C 3.877096 4.737075 2.946460 2.634189 4.155012 12 C 5.026339 5.933491 4.169442 3.721305 5.323739 13 C 5.571479 6.558355 5.254717 5.081443 6.333661 14 O 5.122481 6.110328 5.272950 5.436465 6.232685 15 H 6.645612 7.642163 6.273996 5.969313 7.367361 16 H 5.912766 6.753771 4.688632 3.918203 5.820546 17 H 4.173856 4.868770 2.645368 1.857781 3.843210 18 H 3.918414 5.007391 4.733107 5.088291 5.783377 19 H 3.435597 4.337080 5.428004 6.310850 6.120974 20 H 2.173940 2.504402 4.689457 5.952426 4.899658 11 12 13 14 15 11 C 0.000000 12 C 1.335115 0.000000 13 C 2.591393 1.539923 0.000000 14 O 3.080821 2.461796 1.259977 0.000000 15 H 3.502807 2.273337 1.091621 2.024177 0.000000 16 H 2.059461 1.089471 2.237073 3.352984 2.554687 17 H 1.087454 2.054086 3.523020 4.130226 4.320749 18 H 2.833177 3.028490 2.772063 2.459474 3.557511 19 H 4.783412 5.329306 5.054913 4.309600 5.869176 20 H 5.493329 6.443840 6.580635 5.854632 7.577860 16 17 18 19 20 16 H 0.000000 17 H 2.281431 0.000000 18 H 4.039217 3.800441 0.000000 19 H 6.385391 5.606085 2.487510 0.000000 20 H 7.453421 6.013680 4.331282 2.507374 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289869 2.570480 -0.010276 2 6 0 0.083545 2.623411 -0.356427 3 6 0 0.822192 1.425877 -0.537013 4 6 0 0.196300 0.157667 -0.371068 5 6 0 -1.189042 0.119067 -0.033513 6 6 0 -1.926480 1.318427 0.149163 7 1 0 -2.982656 1.272729 0.410533 8 7 0 -1.909222 -1.198021 0.144483 9 8 0 -1.372863 -2.415556 -0.429214 10 8 0 -2.977596 -1.232434 0.787502 11 6 0 0.949730 -1.180550 -0.568060 12 6 0 2.225974 -1.476194 -0.310518 13 6 0 3.306375 -0.585693 0.330655 14 8 0 3.030411 0.403233 1.061005 15 1 0 4.355037 -0.850796 0.183470 16 1 0 2.542235 -2.486423 -0.568128 17 1 0 0.352142 -1.993139 -0.974440 18 1 0 1.867655 1.488406 -0.815003 19 1 0 0.573521 3.587363 -0.487431 20 1 0 -1.855343 3.491096 0.127612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0512706 0.6728253 0.4439761 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 721.5024250111 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= 4.52D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.992309 -0.029304 -0.018882 -0.118777 Ang= -14.22 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) = -627.403558933 A.U. after 18 cycles NFock= 18 Conv=0.32D-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 0.017432515 -0.000685629 0.008975212 2 6 0.019475558 -0.000225846 -0.004975779 3 6 -0.003257522 0.001972271 -0.024057434 4 6 0.025960991 -0.001037758 0.014142396 5 6 0.004130692 0.002760759 0.000185781 6 6 -0.000587556 -0.000964257 0.007248846 7 1 0.001892045 -0.000349897 0.003692391 8 7 0.078133222 0.014625859 0.014546570 9 8 -0.102666540 -0.031403069 -0.068094886 10 8 -0.007894453 0.016485652 0.048923591 11 6 -0.030150811 0.008847518 -0.015004766 12 6 -0.018348193 -0.021691199 0.032787477 13 6 -0.031352551 -0.017737242 -0.054671388 14 8 0.044938393 0.028877139 0.025491387 15 1 0.006363212 0.002315027 0.007107458 16 1 -0.001817440 -0.000061508 0.004265454 17 1 -0.010426685 -0.000462808 0.001511583 18 1 0.002295472 -0.001162939 -0.002122402 19 1 0.002643203 -0.000034073 -0.000525122 20 1 0.003236449 -0.000068000 0.000573631 ------------------------------------------------------------------- Cartesian Forces: Max 0.102666540 RMS 0.025468054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126838002 RMS 0.019977595 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= -8.38D-02 DEPred=-2.09D-01 R= 4.02D-01 Trust test= 4.02D-01 RLast= 3.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00245 0.00275 Eigenvalues --- 0.01281 0.01318 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01769 Eigenvalues --- 0.01798 0.03598 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.21989 Eigenvalues --- 0.22000 0.22001 0.22474 0.24298 0.24470 Eigenvalues --- 0.24847 0.25000 0.25000 0.28284 0.28507 Eigenvalues --- 0.30239 0.32672 0.34785 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38429 Eigenvalues --- 0.38554 0.41508 0.41780 0.41790 0.41790 Eigenvalues --- 0.61033 0.73311 0.79668 1.87797 RFO step: Lambda=-2.01381720D-01 EMin= 2.29995520D-03 Quartic linear search produced a step of 0.92923. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.22103364 RMS(Int)= 0.01703195 Iteration 2 RMS(Cart)= 0.02437738 RMS(Int)= 0.00042027 Iteration 3 RMS(Cart)= 0.00030903 RMS(Int)= 0.00033732 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00033732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67841 -0.02183 -0.01255 -0.02859 -0.04117 2.63724 R2 2.67136 -0.02661 -0.01910 -0.03251 -0.05172 2.61964 R3 2.05825 -0.00301 -0.00144 -0.00458 -0.00603 2.05222 R4 2.68068 -0.02488 -0.01044 -0.03358 -0.04394 2.63674 R5 2.05836 -0.00260 -0.00134 -0.00394 -0.00528 2.05309 R6 2.69088 -0.02064 -0.00096 -0.03011 -0.03096 2.65991 R7 2.04770 -0.00234 -0.01124 -0.00006 -0.01130 2.03640 R8 2.69550 0.00544 0.00333 0.00781 0.01117 2.70667 R9 2.92590 -0.03388 0.01460 -0.06863 -0.05403 2.87187 R10 2.68291 -0.02012 -0.00837 -0.02617 -0.03462 2.64829 R11 2.85659 -0.02649 -0.01468 -0.04444 -0.05912 2.79747 R12 2.05790 -0.00355 -0.00176 -0.00539 -0.00716 2.05074 R13 2.73795 -0.12684 -0.05468 -0.19668 -0.25136 2.48659 R14 2.35730 -0.05190 -0.01856 -0.03655 -0.05512 2.30218 R15 2.52300 0.01677 0.04586 -0.00716 0.03869 2.56170 R16 2.05499 -0.00897 -0.00447 -0.01363 -0.01810 2.03689 R17 2.91003 -0.03216 -0.00014 -0.06139 -0.06152 2.84851 R18 2.05880 -0.00013 -0.00093 0.00010 -0.00083 2.05797 R19 2.38101 -0.05905 -0.02638 -0.04215 -0.06853 2.31248 R20 2.06286 0.00801 0.00285 0.01256 0.01540 2.07827 A1 2.09094 -0.00055 -0.00321 -0.00327 -0.00664 2.08429 A2 2.09721 0.00164 0.00261 0.00512 0.00779 2.10500 A3 2.09503 -0.00109 0.00059 -0.00185 -0.00120 2.09383 A4 2.09917 0.00185 0.00443 0.00061 0.00510 2.10427 A5 2.09245 -0.00021 -0.00181 0.00152 -0.00033 2.09212 A6 2.09157 -0.00164 -0.00263 -0.00213 -0.00479 2.08678 A7 2.10384 0.00868 0.00877 0.01717 0.02607 2.12991 A8 2.07867 -0.00213 -0.01461 -0.00258 -0.01734 2.06133 A9 2.10061 -0.00655 0.00577 -0.01466 -0.00905 2.09155 A10 2.06983 -0.01372 -0.02283 -0.02160 -0.04442 2.02541 A11 2.14249 -0.02571 0.04469 -0.06358 -0.01913 2.12337 A12 2.07068 0.03944 -0.02203 0.08500 0.06267 2.13335 A13 2.10838 0.00104 0.01299 0.00123 0.01414 2.12251 A14 2.11082 0.04436 0.01526 0.08707 0.10230 2.21311 A15 2.06399 -0.04541 -0.02826 -0.08834 -0.11659 1.94740 A16 2.09416 0.00270 -0.00022 0.00580 0.00537 2.09953 A17 2.09556 0.00087 0.00108 0.00278 0.00395 2.09951 A18 2.09347 -0.00357 -0.00086 -0.00858 -0.00934 2.08413 A19 2.10504 0.01867 0.00989 0.03627 0.04597 2.15101 A20 2.08607 -0.01588 -0.00774 -0.03104 -0.03897 2.04710 A21 2.09207 -0.00281 -0.00216 -0.00535 -0.00770 2.08437 A22 2.25493 -0.00017 0.14917 -0.02493 0.12424 2.37917 A23 2.01084 -0.00472 -0.07764 0.00022 -0.07742 1.93342 A24 2.01741 0.00489 -0.07153 0.02471 -0.04683 1.97058 A25 2.24327 0.00492 0.13834 -0.01200 0.12614 2.36941 A26 2.02329 0.00158 -0.06607 0.01614 -0.05013 1.97316 A27 2.01640 -0.00650 -0.07248 -0.00440 -0.07706 1.93934 A28 2.14309 0.00943 0.04525 0.01293 0.05722 2.20030 A29 2.06850 -0.01053 -0.02406 -0.02198 -0.04700 2.02150 A30 2.07050 0.00119 -0.02220 0.00808 -0.01509 2.05541 D1 -0.00522 -0.00014 -0.00485 -0.00320 -0.00824 -0.01345 D2 3.13308 0.00034 -0.00791 -0.00297 -0.01108 3.12200 D3 -3.14124 -0.00047 0.00033 -0.00175 -0.00131 3.14064 D4 -0.00294 0.00001 -0.00273 -0.00153 -0.00415 -0.00709 D5 0.00331 -0.00065 0.00308 -0.00105 0.00225 0.00556 D6 -3.13663 -0.00058 0.00461 -0.00006 0.00506 -3.13158 D7 3.13934 -0.00032 -0.00209 -0.00247 -0.00460 3.13474 D8 -0.00060 -0.00025 -0.00056 -0.00148 -0.00180 -0.00240 D9 -0.00200 0.00067 -0.00186 0.00172 -0.00037 -0.00237 D10 3.12685 0.00081 -0.01370 -0.00438 -0.01792 3.10893 D11 -3.14030 0.00019 0.00120 0.00149 0.00245 -3.13785 D12 -0.01145 0.00033 -0.01064 -0.00461 -0.01509 -0.02654 D13 0.01089 -0.00057 0.01012 0.00367 0.01360 0.02449 D14 3.13158 0.00022 -0.00931 -0.00540 -0.01388 3.11769 D15 -3.11780 -0.00075 0.02211 0.00975 0.03150 -3.08630 D16 0.00288 0.00004 0.00268 0.00068 0.00401 0.00690 D17 -0.01283 -0.00018 -0.01192 -0.00785 -0.01949 -0.03232 D18 3.13303 0.00201 -0.00795 0.00385 -0.00293 3.13010 D19 -3.13439 -0.00018 0.00670 0.00259 0.00917 -3.12522 D20 0.01147 0.00202 0.01066 0.01429 0.02573 0.03720 D21 0.58762 0.00271 0.05949 0.05128 0.11116 0.69878 D22 -2.55346 0.00373 0.05996 0.05587 0.11620 -2.43726 D23 -2.57489 0.00289 0.04005 0.04099 0.08068 -2.49421 D24 0.56722 0.00391 0.04053 0.04558 0.08571 0.65293 D25 0.00583 0.00086 0.00542 0.00672 0.01225 0.01808 D26 -3.13741 0.00080 0.00389 0.00575 0.00948 -3.12793 D27 -3.13992 -0.00106 0.00156 -0.00426 -0.00153 -3.14145 D28 0.00002 -0.00113 0.00002 -0.00523 -0.00430 -0.00427 D29 -0.35441 -0.00543 -0.00496 -0.02775 -0.03263 -0.38704 D30 2.79197 0.00078 -0.00051 0.00354 0.00311 2.79508 D31 2.79135 -0.00339 -0.00110 -0.01655 -0.01772 2.77363 D32 -0.34546 0.00281 0.00335 0.01475 0.01802 -0.32744 D33 0.06237 0.00226 0.05795 0.03670 0.09476 0.15713 D34 -3.10336 0.00187 0.03553 0.02275 0.05820 -3.04516 D35 -3.07974 0.00124 0.05748 0.03209 0.08965 -2.99009 D36 0.03772 0.00085 0.03505 0.01814 0.05308 0.09080 D37 0.38821 -0.00228 0.03637 0.01513 0.05155 0.43976 D38 -2.80439 -0.00022 -0.01102 -0.00707 -0.01794 -2.82233 D39 -2.72933 -0.00199 0.05872 0.02879 0.08737 -2.64196 D40 0.36126 0.00007 0.01133 0.00660 0.01787 0.37913 Item Value Threshold Converged? Maximum Force 0.126838 0.000450 NO RMS Force 0.019978 0.000300 NO Maximum Displacement 0.804651 0.001800 NO RMS Displacement 0.220728 0.001200 NO Predicted change in Energy=-2.788547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022855 0.192800 -0.287633 2 6 0 -0.128074 0.234060 1.099135 3 6 0 0.985030 0.154358 1.936703 4 6 0 2.292456 0.027665 1.430907 5 6 0 2.416505 0.016667 0.004026 6 6 0 1.293632 0.087669 -0.831486 7 1 0 1.428059 0.063784 -1.908070 8 7 0 3.669854 -0.090883 -0.776365 9 8 0 4.851330 0.224960 -0.290756 10 8 0 3.576515 -0.452232 -1.936054 11 6 0 3.501448 -0.027653 2.350063 12 6 0 3.802946 -0.603422 3.539691 13 6 0 3.142184 -1.603575 4.453606 14 8 0 2.334206 -2.460088 4.120390 15 1 0 3.510248 -1.621901 5.489798 16 1 0 4.782931 -0.314826 3.916955 17 1 0 4.318707 0.544316 1.941703 18 1 0 0.825770 0.220947 3.000402 19 1 0 -1.119117 0.334764 1.532793 20 1 0 -0.843099 0.253888 -0.940138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395568 0.000000 3 C 2.423825 1.395304 0.000000 4 C 2.851620 2.451863 1.407566 0.000000 5 C 2.417778 2.778742 2.409008 1.432306 0.000000 6 C 1.386255 2.402077 2.786135 2.473797 1.401416 7 H 2.148734 3.390255 3.871273 3.449240 2.152988 8 N 3.690520 4.248217 3.824808 2.604483 1.480358 9 O 4.828583 5.169753 4.462603 3.090451 2.461433 10 O 3.970121 4.838114 4.699148 3.635318 2.308549 11 C 4.371115 3.847953 2.556629 1.519727 2.585141 12 C 5.437966 4.702192 3.329332 2.669611 3.848072 13 C 5.952859 5.032292 3.752125 3.538318 4.790674 14 O 5.640109 4.738062 3.663891 3.663874 4.804741 15 H 6.988116 5.996657 4.707049 4.547382 5.828797 16 H 6.371387 5.688528 4.308780 3.535562 4.584852 17 H 4.852613 4.536523 3.356411 2.152565 2.766113 18 H 3.384767 2.127160 1.077615 2.156812 3.398594 19 H 2.153649 1.086447 2.150145 3.426882 3.865092 20 H 1.085988 2.161085 3.410011 3.937605 3.401872 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 N 2.383558 2.516013 0.000000 9 O 3.601174 3.789521 1.315849 0.000000 10 O 2.592898 2.209733 1.218263 2.188778 0.000000 11 C 3.874275 4.736982 3.131599 2.976562 4.307749 12 C 5.087382 5.980247 4.348419 4.056803 5.482510 13 C 5.848902 6.796266 5.469851 5.364111 6.507073 14 O 5.665239 6.597982 5.601365 5.744876 6.500410 15 H 6.913367 7.868005 6.452464 6.214837 7.517699 16 H 5.906344 6.732713 4.828700 4.242744 5.977628 17 H 4.129187 4.838131 2.865726 2.317229 4.071973 18 H 3.862645 4.947783 4.738145 5.199699 5.691078 19 H 3.387068 4.289647 5.333632 6.243687 5.890775 20 H 2.145938 2.476124 4.529065 5.731409 4.585132 11 12 13 14 15 11 C 0.000000 12 C 1.355591 0.000000 13 C 2.652828 1.507367 0.000000 14 O 3.226957 2.437543 1.223714 0.000000 15 H 3.521312 2.219434 1.099773 1.990204 0.000000 16 H 2.044460 1.089030 2.154280 3.261869 2.408734 17 H 1.077878 2.033931 3.508176 4.208487 4.234982 18 H 2.764777 3.135920 3.287317 3.273790 4.098731 19 H 4.706261 5.397642 5.517880 5.141236 6.396675 20 H 5.457084 6.510728 6.958816 6.562764 7.988385 16 17 18 19 20 16 H 0.000000 17 H 2.203462 0.000000 18 H 4.097102 3.664153 0.000000 19 H 6.398466 5.457202 2.439143 0.000000 20 H 7.454327 5.918919 4.279494 2.489601 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736672 2.317537 0.080440 2 6 0 -0.432530 2.623835 -0.310716 3 6 0 0.492177 1.607852 -0.554783 4 6 0 0.159807 0.246996 -0.417519 5 6 0 -1.193406 -0.035208 -0.042451 6 6 0 -2.114666 0.990150 0.210309 7 1 0 -3.127756 0.735755 0.504598 8 7 0 -1.798993 -1.371731 0.153583 9 8 0 -1.312639 -2.469925 -0.383901 10 8 0 -2.820786 -1.430515 0.814377 11 6 0 1.164742 -0.853510 -0.715112 12 6 0 2.488080 -1.056370 -0.502389 13 6 0 3.575420 -0.361928 0.277096 14 8 0 3.415397 0.348983 1.260190 15 1 0 4.606593 -0.613051 -0.011208 16 1 0 2.859809 -1.968449 -0.967055 17 1 0 0.692091 -1.673755 -1.230493 18 1 0 1.479101 1.888112 -0.884464 19 1 0 -0.133692 3.661253 -0.432481 20 1 0 -2.456681 3.107776 0.271436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0832732 0.5930861 0.4216318 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 718.2701514752 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/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998241 -0.024411 -0.012590 -0.052534 Ang= -6.80 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) = -627.436250969 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0098 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 -0.002323607 0.000714810 0.003547253 2 6 0.000623947 0.000193413 -0.000345675 3 6 0.001176930 -0.001317282 -0.005895840 4 6 0.018115368 -0.006596322 0.007428900 5 6 -0.000456855 0.000742996 0.002892199 6 6 -0.001391860 0.000844646 0.001124909 7 1 0.001060764 -0.000321294 0.003260016 8 7 0.074712658 0.016022710 0.022775718 9 8 -0.074096061 -0.014580813 -0.007883389 10 8 -0.004965175 -0.004198319 -0.006373812 11 6 -0.012734224 0.000115395 -0.013313816 12 6 -0.007006332 -0.003489792 0.005877292 13 6 -0.008612762 -0.009457452 -0.021395568 14 8 0.002345243 0.012924283 -0.001370560 15 1 0.005351604 0.006773625 0.004394191 16 1 0.000566461 0.000360663 0.002315850 17 1 0.003783932 0.003584203 -0.003706247 18 1 0.002989544 -0.002252763 0.005882120 19 1 0.000511102 -0.000117618 0.000677318 20 1 0.000349323 0.000054911 0.000109141 ------------------------------------------------------------------- Cartesian Forces: Max 0.074712658 RMS 0.015348770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072938701 RMS 0.012053972 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= -3.27D-02 DEPred=-2.79D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 5.0454D-01 1.5310D+00 Trust test= 1.17D+00 RLast= 5.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00240 0.00255 0.00301 Eigenvalues --- 0.01268 0.01312 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01770 0.01788 Eigenvalues --- 0.01801 0.03404 0.14995 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.17029 Eigenvalues --- 0.22000 0.22006 0.22089 0.22506 0.24404 Eigenvalues --- 0.24872 0.25000 0.25277 0.28491 0.29157 Eigenvalues --- 0.30516 0.34347 0.34787 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36556 0.38298 Eigenvalues --- 0.40536 0.41543 0.41779 0.41790 0.48159 Eigenvalues --- 0.60168 0.66001 0.76807 0.94034 RFO step: Lambda=-3.29435036D-02 EMin= 2.30096284D-03 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.11637431 RMS(Int)= 0.00806183 Iteration 2 RMS(Cart)= 0.00847835 RMS(Int)= 0.00023001 Iteration 3 RMS(Cart)= 0.00008763 RMS(Int)= 0.00022196 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00008 0.00002 -0.00771 -0.00772 2.62952 R2 2.61964 0.00457 0.00002 -0.00188 -0.00189 2.61776 R3 2.05222 -0.00034 0.00000 -0.00208 -0.00208 2.05014 R4 2.63674 -0.00227 0.00002 -0.01319 -0.01318 2.62356 R5 2.05309 -0.00021 0.00000 -0.00162 -0.00162 2.05147 R6 2.65991 -0.00641 0.00001 -0.01840 -0.01836 2.64155 R7 2.03640 0.00523 0.00000 0.00761 0.00762 2.04401 R8 2.70667 -0.02004 -0.00000 -0.04132 -0.04130 2.66537 R9 2.87187 -0.02982 0.00002 -0.08935 -0.08933 2.78254 R10 2.64829 -0.00171 0.00001 -0.01074 -0.01072 2.63757 R11 2.79747 -0.00797 0.00002 -0.03519 -0.03516 2.76231 R12 2.05074 -0.00310 0.00000 -0.00926 -0.00925 2.04149 R13 2.48659 -0.07294 0.00010 -0.23356 -0.23346 2.25313 R14 2.30218 0.00769 0.00002 -0.00257 -0.00255 2.29963 R15 2.56170 -0.01359 -0.00001 -0.00207 -0.00208 2.55961 R16 2.03689 0.00618 0.00001 0.01181 0.01182 2.04871 R17 2.84851 -0.01753 0.00002 -0.05947 -0.05945 2.78906 R18 2.05797 0.00141 0.00000 0.00309 0.00310 2.06106 R19 2.31248 -0.01022 0.00003 -0.02770 -0.02767 2.28481 R20 2.07827 0.00582 -0.00001 0.01744 0.01743 2.09570 A1 2.08429 -0.00060 0.00000 -0.00043 -0.00046 2.08383 A2 2.10500 0.00042 -0.00000 0.00183 0.00184 2.10684 A3 2.09383 0.00018 0.00000 -0.00142 -0.00140 2.09243 A4 2.10427 -0.00260 -0.00000 -0.00413 -0.00414 2.10013 A5 2.09212 0.00215 0.00000 0.00674 0.00674 2.09886 A6 2.08678 0.00045 0.00000 -0.00263 -0.00262 2.08416 A7 2.12991 -0.00141 -0.00001 0.00089 0.00090 2.13081 A8 2.06133 0.00480 0.00001 0.01300 0.01296 2.07429 A9 2.09155 -0.00338 0.00000 -0.01421 -0.01424 2.07732 A10 2.02541 0.00667 0.00002 0.00398 0.00398 2.02939 A11 2.12337 -0.00278 0.00001 0.01066 0.01053 2.13389 A12 2.13335 -0.00386 -0.00002 -0.01571 -0.01585 2.11750 A13 2.12251 0.00091 -0.00001 0.00878 0.00881 2.13133 A14 2.21311 -0.02764 -0.00004 -0.07494 -0.07503 2.13809 A15 1.94740 0.02674 0.00005 0.06633 0.06633 2.01373 A16 2.09953 -0.00294 -0.00000 -0.00911 -0.00911 2.09042 A17 2.09951 0.00299 -0.00000 0.01329 0.01329 2.11280 A18 2.08413 -0.00005 0.00000 -0.00418 -0.00418 2.07995 A19 2.15101 -0.03122 -0.00002 -0.09550 -0.09653 2.05448 A20 2.04710 0.01038 0.00002 0.02839 0.02739 2.07449 A21 2.08437 0.02093 0.00000 0.06997 0.06895 2.15332 A22 2.37917 -0.02953 -0.00005 -0.02394 -0.02399 2.35519 A23 1.93342 0.01309 0.00003 0.00035 0.00038 1.93380 A24 1.97058 0.01645 0.00002 0.02359 0.02360 1.99419 A25 2.36941 -0.02383 -0.00005 -0.00784 -0.00796 2.36146 A26 1.97316 0.01342 0.00002 0.01402 0.01396 1.98712 A27 1.93934 0.01042 0.00003 -0.00718 -0.00722 1.93212 A28 2.20030 -0.00308 -0.00002 0.01793 0.01745 2.21775 A29 2.02150 -0.00592 0.00002 -0.04668 -0.04712 1.97437 A30 2.05541 0.00963 0.00001 0.03458 0.03413 2.08954 D1 -0.01345 0.00055 0.00000 -0.00037 -0.00039 -0.01384 D2 3.12200 0.00071 0.00000 -0.00341 -0.00350 3.11850 D3 3.14064 0.00002 0.00000 0.00148 0.00156 -3.14099 D4 -0.00709 0.00018 0.00000 -0.00156 -0.00156 -0.00865 D5 0.00556 -0.00041 -0.00000 -0.00034 -0.00023 0.00533 D6 -3.13158 -0.00058 -0.00000 0.00077 0.00091 -3.13066 D7 3.13474 0.00012 0.00000 -0.00216 -0.00214 3.13260 D8 -0.00240 -0.00006 0.00000 -0.00105 -0.00099 -0.00339 D9 -0.00237 0.00032 0.00000 0.00044 0.00036 -0.00201 D10 3.10893 0.00076 0.00001 -0.01186 -0.01199 3.09694 D11 -3.13785 0.00016 -0.00000 0.00344 0.00342 -3.13443 D12 -0.02654 0.00059 0.00001 -0.00886 -0.00894 -0.03548 D13 0.02449 -0.00102 -0.00001 0.00043 0.00052 0.02501 D14 3.11769 -0.00045 0.00001 -0.02459 -0.02466 3.09303 D15 -3.08630 -0.00160 -0.00001 0.01248 0.01244 -3.07387 D16 0.00690 -0.00103 -0.00000 -0.01255 -0.01274 -0.00584 D17 -0.03232 0.00108 0.00001 -0.00137 -0.00138 -0.03370 D18 3.13010 -0.00006 0.00000 -0.01272 -0.01236 3.11775 D19 -3.12522 0.00047 -0.00000 0.02301 0.02275 -3.10247 D20 0.03720 -0.00067 -0.00001 0.01166 0.01177 0.04898 D21 0.69878 -0.00255 -0.00004 0.08514 0.08503 0.78381 D22 -2.43726 -0.00262 -0.00004 0.08472 0.08461 -2.35266 D23 -2.49421 -0.00165 -0.00003 0.05917 0.05920 -2.43501 D24 0.65293 -0.00172 -0.00003 0.05874 0.05877 0.71171 D25 0.01808 -0.00047 -0.00000 0.00129 0.00119 0.01927 D26 -3.12793 -0.00029 -0.00000 0.00024 0.00012 -3.12781 D27 -3.14145 -0.00004 0.00000 0.00958 0.00993 -3.13152 D28 -0.00427 0.00014 0.00000 0.00853 0.00885 0.00458 D29 -0.38704 0.00249 0.00001 0.05549 0.05540 -0.33164 D30 2.79508 -0.00092 -0.00000 -0.02875 -0.02881 2.76627 D31 2.77363 0.00164 0.00001 0.04550 0.04557 2.81919 D32 -0.32744 -0.00178 -0.00001 -0.03874 -0.03865 -0.36608 D33 0.15713 -0.00260 -0.00004 0.05487 0.05488 0.21201 D34 -3.04516 -0.00162 -0.00002 0.03068 0.03060 -3.01456 D35 -2.99009 -0.00255 -0.00003 0.05524 0.05526 -2.93483 D36 0.09080 -0.00157 -0.00002 0.03105 0.03098 0.12178 D37 0.43976 -0.00491 -0.00002 -0.03212 -0.03210 0.40767 D38 -2.82233 0.00202 0.00001 0.02835 0.02842 -2.79391 D39 -2.64196 -0.00597 -0.00003 -0.00879 -0.00889 -2.65085 D40 0.37913 0.00095 -0.00001 0.05168 0.05163 0.43076 Item Value Threshold Converged? Maximum Force 0.072939 0.000450 NO RMS Force 0.012054 0.000300 NO Maximum Displacement 0.497236 0.001800 NO RMS Displacement 0.115332 0.001200 NO Predicted change in Energy=-1.887531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020406 0.196030 -0.271386 2 6 0 -0.125664 0.273135 1.110258 3 6 0 0.986272 0.197266 1.938085 4 6 0 2.279689 0.040428 1.431672 5 6 0 2.398948 -0.005591 0.027023 6 6 0 1.287381 0.059430 -0.814572 7 1 0 1.432645 0.007095 -1.883792 8 7 0 3.688952 -0.136375 -0.647884 9 8 0 4.669570 0.137970 -0.027630 10 8 0 3.714859 -0.559812 -1.788455 11 6 0 3.467330 0.019560 2.301842 12 6 0 3.784615 -0.581562 3.473430 13 6 0 3.188311 -1.648918 4.300154 14 8 0 2.442257 -2.525813 3.930954 15 1 0 3.536972 -1.630626 5.352759 16 1 0 4.739496 -0.259033 3.890243 17 1 0 4.256384 0.639312 1.891183 18 1 0 0.849957 0.301798 3.006002 19 1 0 -1.109867 0.401831 1.549909 20 1 0 -0.844126 0.255174 -0.924126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391483 0.000000 3 C 2.411361 1.388328 0.000000 4 C 2.833545 2.437864 1.397848 0.000000 5 C 2.405652 2.761295 2.385154 1.410453 0.000000 6 C 1.385257 2.397361 2.772505 2.455738 1.395741 7 H 2.151735 3.385770 3.852551 3.422118 2.141288 8 N 3.702766 4.220196 3.755400 2.518299 1.461751 9 O 4.655912 4.930247 4.175433 2.801894 2.275813 10 O 4.064699 4.883232 4.680326 3.576202 2.309707 11 C 4.305105 3.793913 2.513871 1.472455 2.513339 12 C 5.366337 4.648158 3.285511 2.611599 3.758927 13 C 5.859901 4.985193 3.719777 3.450750 4.645779 14 O 5.561785 4.731242 3.675130 3.585866 4.646942 15 H 6.879965 5.919292 4.637591 4.443884 5.683247 16 H 6.308412 5.628615 4.255094 3.490688 4.524032 17 H 4.776685 4.466126 3.300188 2.115925 2.709439 18 H 3.382398 2.132253 1.081645 2.142654 3.371672 19 H 2.153367 1.085592 2.141571 3.410818 3.846681 20 H 1.084888 2.157598 3.397935 3.918433 3.389721 6 7 8 9 10 6 C 0.000000 7 H 1.080310 0.000000 8 N 2.415299 2.576621 0.000000 9 O 3.473421 3.733651 1.192305 0.000000 10 O 2.687854 2.353503 1.216912 2.121056 0.000000 11 C 3.803394 4.653991 2.962147 2.624089 4.138535 12 C 5.003400 5.880315 4.146392 3.682159 5.262392 13 C 5.717728 6.638217 5.198221 4.910887 6.207621 14 O 5.526051 6.422321 5.313137 5.265649 6.180317 15 H 6.778858 7.712197 6.185757 5.775750 7.223242 16 H 5.844126 6.659247 4.659751 3.938557 5.778232 17 H 4.058615 4.756431 2.714871 2.025810 3.907798 18 H 3.853164 4.933199 4.647878 4.880493 5.651270 19 H 3.384495 4.290744 5.305528 5.996678 5.945369 20 H 2.143278 2.483181 4.558335 5.587333 4.711222 11 12 13 14 15 11 C 0.000000 12 C 1.354488 0.000000 13 C 2.618191 1.475906 0.000000 14 O 3.191192 2.406526 1.209070 0.000000 15 H 3.469302 2.166504 1.108998 2.005315 0.000000 16 H 2.054030 1.090668 2.122730 3.227578 2.338008 17 H 1.084131 2.053438 3.489975 4.179683 4.201509 18 H 2.725095 3.100167 3.308779 3.374365 4.057287 19 H 4.654274 5.350042 5.499431 5.182476 6.339215 20 H 5.389901 6.439244 6.868712 6.488914 7.883498 16 17 18 19 20 16 H 0.000000 17 H 2.244252 0.000000 18 H 4.028018 3.600068 0.000000 19 H 6.334742 5.382334 2.443588 0.000000 20 H 7.390494 5.838556 4.279953 2.492584 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888846 2.203911 0.137624 2 6 0 -0.623747 2.603493 -0.281997 3 6 0 0.353289 1.657658 -0.561733 4 6 0 0.116684 0.285830 -0.434908 5 6 0 -1.183047 -0.089330 -0.035744 6 6 0 -2.170036 0.852841 0.257954 7 1 0 -3.146150 0.512559 0.571769 8 7 0 -1.587130 -1.486445 0.110886 9 8 0 -0.925061 -2.315203 -0.433556 10 8 0 -2.545364 -1.750134 0.813118 11 6 0 1.130114 -0.722484 -0.787591 12 6 0 2.457450 -0.865649 -0.558855 13 6 0 3.447716 -0.210052 0.317426 14 8 0 3.228368 0.389568 1.344164 15 1 0 4.493743 -0.359656 -0.019207 16 1 0 2.909290 -1.702501 -1.092779 17 1 0 0.689108 -1.524797 -1.368235 18 1 0 1.314937 1.992798 -0.926248 19 1 0 -0.394868 3.657906 -0.401741 20 1 0 -2.657162 2.937659 0.357367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0874304 0.6406570 0.4518197 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 733.8702132135 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= 3.78D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999225 -0.017596 0.000727 -0.035204 Ang= -4.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.445512997 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0086 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 -0.003718215 0.000818734 -0.001631949 2 6 -0.003106390 0.000603955 0.000969645 3 6 -0.002602006 -0.000712668 0.005575237 4 6 0.005812201 -0.006055666 0.001772715 5 6 -0.013259576 0.000733379 -0.007149375 6 6 0.001870846 0.000198049 0.000848368 7 1 0.001417456 -0.000860486 -0.001576270 8 7 -0.034195231 -0.015940637 -0.009098790 9 8 0.055424951 0.017223962 0.027567978 10 8 -0.007031272 -0.005245445 -0.024210697 11 6 0.005447603 0.003571136 0.004170282 12 6 0.003874979 0.004719257 -0.003317670 13 6 -0.000515895 0.005168856 0.000204198 14 8 -0.010994340 -0.006189988 -0.006738383 15 1 0.002231600 0.000936376 0.002055075 16 1 0.000154345 0.001066152 0.000760262 17 1 -0.001415663 0.002392768 0.006670824 18 1 0.001484937 -0.002320072 0.003157409 19 1 -0.000352975 -0.000095719 0.000203310 20 1 -0.000527354 -0.000011945 -0.000232170 ------------------------------------------------------------------- Cartesian Forces: Max 0.055424951 RMS 0.010875646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063889159 RMS 0.010327219 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= -9.26D-03 DEPred=-1.89D-02 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00242 0.00254 0.00265 Eigenvalues --- 0.01275 0.01330 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01773 0.01802 Eigenvalues --- 0.01821 0.03413 0.15776 0.15987 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16053 0.21749 Eigenvalues --- 0.22001 0.22008 0.22463 0.23821 0.24390 Eigenvalues --- 0.24855 0.25068 0.27371 0.28502 0.28813 Eigenvalues --- 0.30519 0.34590 0.34715 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37183 0.38305 Eigenvalues --- 0.40582 0.41482 0.41760 0.41788 0.55669 Eigenvalues --- 0.61880 0.65245 0.75964 0.94618 RFO step: Lambda=-2.06139355D-02 EMin= 2.30122937D-03 Quartic linear search produced a step of -0.30923. Iteration 1 RMS(Cart)= 0.23985381 RMS(Int)= 0.02474102 Iteration 2 RMS(Cart)= 0.07465031 RMS(Int)= 0.00157954 Iteration 3 RMS(Cart)= 0.00254720 RMS(Int)= 0.00091550 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00091549 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62952 0.00205 0.00239 0.00885 0.01123 2.64075 R2 2.61776 0.00476 0.00058 0.02116 0.02176 2.63951 R3 2.05014 0.00056 0.00064 0.00100 0.00164 2.05179 R4 2.62356 0.00263 0.00408 0.00598 0.01004 2.63360 R5 2.05147 0.00039 0.00050 0.00087 0.00137 2.05284 R6 2.64155 0.00606 0.00568 0.00232 0.00799 2.64954 R7 2.04401 0.00271 -0.00235 0.01598 0.01363 2.05764 R8 2.66537 0.01348 0.01277 -0.00908 0.00369 2.66906 R9 2.78254 0.00110 0.02762 -0.05781 -0.03018 2.75235 R10 2.63757 0.00179 0.00332 0.00451 0.00784 2.64541 R11 2.76231 0.01554 0.01087 0.02071 0.03158 2.79389 R12 2.04149 0.00179 0.00286 -0.00123 0.00164 2.04313 R13 2.25313 0.06389 0.07219 0.01574 0.08793 2.34106 R14 2.29963 0.02437 0.00079 0.03612 0.03691 2.33654 R15 2.55961 -0.00985 0.00064 -0.03759 -0.03694 2.52267 R16 2.04871 -0.00219 -0.00365 0.00802 0.00436 2.05307 R17 2.78906 0.00130 0.01838 -0.03048 -0.01209 2.77697 R18 2.06106 0.00074 -0.00096 0.00383 0.00288 2.06394 R19 2.28481 0.01333 0.00856 0.01815 0.02671 2.31152 R20 2.09570 0.00267 -0.00539 0.01296 0.00757 2.10328 A1 2.08383 0.00013 0.00014 0.00008 0.00020 2.08403 A2 2.10684 -0.00019 -0.00057 0.00028 -0.00031 2.10653 A3 2.09243 0.00007 0.00043 -0.00022 0.00020 2.09262 A4 2.10013 -0.00083 0.00128 -0.00879 -0.00753 2.09259 A5 2.09886 0.00047 -0.00208 0.00773 0.00566 2.10452 A6 2.08416 0.00037 0.00081 0.00108 0.00190 2.08606 A7 2.13081 0.00229 -0.00028 0.00137 0.00105 2.13185 A8 2.07429 0.00103 -0.00401 0.02074 0.01672 2.09102 A9 2.07732 -0.00329 0.00440 -0.02272 -0.01832 2.05900 A10 2.02939 -0.00101 -0.00123 0.01456 0.01334 2.04273 A11 2.13389 -0.02256 -0.00326 -0.06562 -0.06883 2.06506 A12 2.11750 0.02370 0.00490 0.04996 0.05487 2.17237 A13 2.13133 -0.00470 -0.00273 -0.01125 -0.01407 2.11725 A14 2.13809 0.01540 0.02320 -0.02895 -0.00586 2.13222 A15 2.01373 -0.01071 -0.02051 0.03999 0.01935 2.03309 A16 2.09042 0.00417 0.00282 0.00439 0.00721 2.09763 A17 2.11280 -0.00080 -0.00411 0.00824 0.00412 2.11692 A18 2.07995 -0.00337 0.00129 -0.01260 -0.01132 2.06863 A19 2.05448 0.01401 0.02985 -0.03744 -0.01254 2.04195 A20 2.07449 -0.01514 -0.00847 -0.00963 -0.02304 2.05145 A21 2.15332 0.00146 -0.02132 0.05341 0.02708 2.18040 A22 2.35519 -0.02840 0.00742 -0.16433 -0.15717 2.19802 A23 1.93380 0.01810 -0.00012 0.08925 0.08888 2.02268 A24 1.99419 0.01030 -0.00730 0.07492 0.06737 2.06155 A25 2.36146 -0.02247 0.00246 -0.13310 -0.13071 2.23075 A26 1.98712 0.01096 -0.00432 0.07057 0.06618 2.05330 A27 1.93212 0.01153 0.00223 0.06056 0.06272 1.99484 A28 2.21775 -0.00436 -0.00540 -0.02277 -0.02830 2.18945 A29 1.97437 0.00056 0.01457 -0.02156 -0.00713 1.96724 A30 2.08954 0.00393 -0.01055 0.04757 0.03687 2.12641 D1 -0.01384 0.00057 0.00012 0.00513 0.00518 -0.00866 D2 3.11850 0.00116 0.00108 0.00787 0.00891 3.12741 D3 -3.14099 -0.00046 -0.00048 -0.00620 -0.00676 3.13543 D4 -0.00865 0.00014 0.00048 -0.00346 -0.00303 -0.01168 D5 0.00533 -0.00089 0.00007 -0.01380 -0.01380 -0.00846 D6 -3.13066 -0.00135 -0.00028 -0.02113 -0.02149 3.13103 D7 3.13260 0.00012 0.00066 -0.00256 -0.00196 3.13064 D8 -0.00339 -0.00034 0.00031 -0.00989 -0.00965 -0.01304 D9 -0.00201 0.00081 -0.00011 0.01227 0.01217 0.01016 D10 3.09694 0.00143 0.00371 -0.00515 -0.00151 3.09543 D11 -3.13443 0.00022 -0.00106 0.00952 0.00846 -3.12597 D12 -0.03548 0.00084 0.00276 -0.00790 -0.00522 -0.04070 D13 0.02501 -0.00181 -0.00016 -0.01924 -0.01956 0.00545 D14 3.09303 0.00117 0.00763 -0.03364 -0.02578 3.06726 D15 -3.07387 -0.00253 -0.00385 -0.00281 -0.00694 -3.08081 D16 -0.00584 0.00045 0.00394 -0.01722 -0.01316 -0.01900 D17 -0.03370 0.00160 0.00043 0.01043 0.01086 -0.02284 D18 3.11775 0.00278 0.00382 0.03688 0.04029 -3.12515 D19 -3.10247 0.00075 -0.00703 0.02992 0.02324 -3.07923 D20 0.04898 0.00193 -0.00364 0.05638 0.05268 0.10165 D21 0.78381 -0.00160 -0.02629 0.25559 0.22926 1.01308 D22 -2.35266 0.00069 -0.02616 0.29780 0.27171 -2.08094 D23 -2.43501 0.00037 -0.01831 0.23867 0.22028 -2.21473 D24 0.71171 0.00266 -0.01818 0.28088 0.26273 0.97444 D25 0.01927 -0.00023 -0.00037 0.00578 0.00549 0.02476 D26 -3.12781 0.00022 -0.00004 0.01303 0.01302 -3.11479 D27 -3.13152 -0.00120 -0.00307 -0.01926 -0.02247 3.12920 D28 0.00458 -0.00074 -0.00274 -0.01201 -0.01494 -0.01036 D29 -0.33164 -0.00447 -0.01713 -0.08695 -0.10384 -0.43548 D30 2.76627 0.00361 0.00891 0.07080 0.07928 2.84555 D31 2.81919 -0.00338 -0.01409 -0.06191 -0.07557 2.74362 D32 -0.36608 0.00470 0.01195 0.09584 0.10755 -0.25854 D33 0.21201 -0.00209 -0.01697 0.07054 0.05353 0.26554 D34 -3.01456 -0.00075 -0.00946 0.04222 0.03268 -2.98188 D35 -2.93483 -0.00443 -0.01709 0.02726 0.01025 -2.92458 D36 0.12178 -0.00308 -0.00958 -0.00106 -0.01060 0.11119 D37 0.40767 -0.00260 0.00993 -0.03869 -0.02875 0.37892 D38 -2.79391 -0.00002 -0.00879 0.02676 0.01800 -2.77591 D39 -2.65085 -0.00396 0.00275 -0.01170 -0.00898 -2.65983 D40 0.43076 -0.00138 -0.01597 0.05375 0.03776 0.46853 Item Value Threshold Converged? Maximum Force 0.063889 0.000450 NO RMS Force 0.010327 0.000300 NO Maximum Displacement 1.485162 0.001800 NO RMS Displacement 0.285948 0.001200 NO Predicted change in Energy=-1.571588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034141 0.096044 -0.135157 2 6 0 -0.060841 0.320727 1.240813 3 6 0 1.091799 0.331453 2.024103 4 6 0 2.367509 0.134152 1.476877 5 6 0 2.442802 -0.072133 0.081645 6 6 0 1.290138 -0.105535 -0.712047 7 1 0 1.398093 -0.291539 -1.771617 8 7 0 3.727109 -0.311803 -0.610429 9 8 0 4.749843 0.126001 -0.065398 10 8 0 3.682152 -0.793296 -1.748383 11 6 0 3.522622 0.255436 2.355707 12 6 0 3.742619 -0.456594 3.463261 13 6 0 3.074694 -1.695650 3.885244 14 8 0 2.487532 -2.472546 3.145040 15 1 0 3.163632 -1.880763 4.979138 16 1 0 4.573373 -0.153206 4.104106 17 1 0 4.238960 1.029082 2.093630 18 1 0 1.020806 0.549362 3.088568 19 1 0 -1.026678 0.492814 1.707316 20 1 0 -0.855922 0.079293 -0.756750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397425 0.000000 3 C 2.415877 1.393642 0.000000 4 C 2.836320 2.446920 1.402077 0.000000 5 C 2.424239 2.786797 2.400257 1.412408 0.000000 6 C 1.396769 2.412572 2.777915 2.451441 1.399891 7 H 2.165315 3.402660 3.858682 3.416678 2.138722 8 N 3.745696 4.263303 3.781454 2.530659 1.478463 9 O 4.716313 4.988665 4.217761 2.837991 2.320198 10 O 4.086736 4.917961 4.712392 3.604268 2.324880 11 C 4.289442 3.753460 2.454514 1.456482 2.538636 12 C 5.196810 4.473233 3.117538 2.487093 3.643167 13 C 5.349651 4.570599 3.391883 3.106207 4.183595 14 O 4.834923 4.233516 3.326707 3.097104 3.892092 15 H 6.313280 5.405447 4.233040 4.118195 5.270312 16 H 6.215956 5.467997 4.084442 3.442491 4.552593 17 H 4.849594 4.440423 3.224305 2.164166 2.913237 18 H 3.401677 2.153237 1.088857 2.140924 3.383772 19 H 2.162746 1.086315 2.148101 3.420854 3.872889 20 H 1.085758 2.163494 3.404460 3.922067 3.406966 6 7 8 9 10 6 C 0.000000 7 H 1.081176 0.000000 8 N 2.447795 2.602514 0.000000 9 O 3.527226 3.784144 1.238837 0.000000 10 O 2.696060 2.338637 1.236445 2.194883 0.000000 11 C 3.811220 4.674142 3.026803 2.717457 4.238967 12 C 4.855008 5.738291 4.076292 3.715555 5.222859 13 C 5.181524 6.064866 4.748869 4.661771 5.737683 14 O 4.681198 5.487913 4.506541 4.709290 5.309670 15 H 6.249080 7.156497 5.832873 5.656015 6.834544 16 H 5.828999 6.680244 4.792511 4.182566 5.954462 17 H 4.225486 4.975410 3.061356 2.395404 4.288609 18 H 3.866018 4.946802 4.663503 4.902290 5.681689 19 H 3.402789 4.312505 5.349565 6.053533 5.980721 20 H 2.154468 2.499611 4.602015 5.648429 4.726401 11 12 13 14 15 11 C 0.000000 12 C 1.334939 0.000000 13 C 2.519298 1.469508 0.000000 14 O 3.022639 2.395949 1.223204 0.000000 15 H 3.402148 2.159020 1.113005 2.042360 0.000000 16 H 2.080376 1.092190 2.161729 3.263415 2.395308 17 H 1.086440 2.080739 3.462595 4.053932 4.236707 18 H 2.623464 2.925852 3.145351 3.359524 3.751195 19 H 4.601401 5.170195 5.133615 4.817684 5.822146 20 H 5.374949 6.264364 6.336268 5.737119 7.273174 16 17 18 19 20 16 H 0.000000 17 H 2.356194 0.000000 18 H 3.761070 3.402433 0.000000 19 H 6.125562 5.306955 2.470475 0.000000 20 H 7.291038 5.914778 4.304596 2.504353 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637321 2.279482 0.156955 2 6 0 -0.371888 2.621339 -0.327413 3 6 0 0.536362 1.619831 -0.665497 4 6 0 0.223101 0.258198 -0.548703 5 6 0 -1.067679 -0.065402 -0.075348 6 6 0 -1.980904 0.931872 0.286813 7 1 0 -2.947786 0.633027 0.667303 8 7 0 -1.510154 -1.463770 0.110759 9 8 0 -0.944826 -2.328216 -0.573240 10 8 0 -2.507126 -1.658929 0.815568 11 6 0 1.199199 -0.717703 -1.013666 12 6 0 2.457150 -0.834288 -0.582356 13 6 0 3.052107 -0.251488 0.628357 14 8 0 2.432538 0.115909 1.616983 15 1 0 4.161490 -0.182120 0.571451 16 1 0 3.119312 -1.510233 -1.127809 17 1 0 0.869174 -1.374742 -1.813501 18 1 0 1.505787 1.886855 -1.083255 19 1 0 -0.089403 3.663273 -0.448472 20 1 0 -2.352936 3.049165 0.429635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0287963 0.7383988 0.5152072 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 743.0831254802 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 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999299 -0.010265 0.031309 0.017775 Ang= -4.29 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) = -627.454377451 A.U. after 17 cycles NFock= 17 Conv=0.63D-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 0.004649103 0.000170985 0.000213517 2 6 0.001980610 -0.001050170 -0.001492514 3 6 -0.003423296 0.002785026 0.002063234 4 6 -0.004893941 -0.001231077 -0.012674895 5 6 -0.007572274 -0.006406548 -0.000260658 6 6 -0.000837416 -0.000346820 0.003201175 7 1 -0.000048578 -0.000594742 -0.001095642 8 7 -0.003452273 0.018362459 -0.007046435 9 8 -0.003846085 -0.010659438 -0.002578292 10 8 0.004178074 -0.000894443 0.012594560 11 6 0.009544674 0.006244821 -0.004587761 12 6 0.012328935 -0.002253758 0.009098678 13 6 -0.009862727 -0.004681990 -0.003326329 14 8 0.003724352 0.006517587 0.008133481 15 1 -0.000292337 -0.004931610 -0.001183438 16 1 -0.001324471 -0.000410532 -0.000141069 17 1 -0.001254982 0.001769022 0.001771926 18 1 -0.000011826 -0.002257308 -0.002148137 19 1 0.000000507 -0.000334874 -0.000389006 20 1 0.000413951 0.000203408 -0.000152395 ------------------------------------------------------------------- Cartesian Forces: Max 0.018362459 RMS 0.005400838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016282148 RMS 0.004024785 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 4 5 DE= -8.86D-03 DEPred=-1.57D-02 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 8.4853D-01 1.8577D+00 Trust test= 5.64D-01 RLast= 6.19D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00244 0.00275 0.00581 Eigenvalues --- 0.01296 0.01337 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01771 0.01780 0.01810 Eigenvalues --- 0.01870 0.03588 0.15870 0.15956 0.15977 Eigenvalues --- 0.16000 0.16000 0.16004 0.16037 0.20794 Eigenvalues --- 0.21783 0.22001 0.22147 0.22550 0.23956 Eigenvalues --- 0.24732 0.24973 0.25415 0.28500 0.30354 Eigenvalues --- 0.30662 0.34639 0.34704 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34899 0.37336 0.38660 Eigenvalues --- 0.40660 0.41430 0.41758 0.41813 0.55657 Eigenvalues --- 0.62868 0.66601 0.75650 0.96439 RFO step: Lambda=-1.19390318D-02 EMin= 2.26994883D-03 Quartic linear search produced a step of -0.21667. Iteration 1 RMS(Cart)= 0.07931572 RMS(Int)= 0.03521879 Iteration 2 RMS(Cart)= 0.04319682 RMS(Int)= 0.01420375 Iteration 3 RMS(Cart)= 0.00435032 RMS(Int)= 0.01352005 Iteration 4 RMS(Cart)= 0.00020046 RMS(Int)= 0.01351946 Iteration 5 RMS(Cart)= 0.00001815 RMS(Int)= 0.01351946 Iteration 6 RMS(Cart)= 0.00000166 RMS(Int)= 0.01351946 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01351946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64075 -0.00132 -0.00243 0.00381 0.00136 2.64212 R2 2.63951 -0.00564 -0.00471 -0.00024 -0.00498 2.63453 R3 2.05179 -0.00026 -0.00036 0.00086 0.00051 2.05229 R4 2.63360 -0.00071 -0.00218 0.00702 0.00486 2.63846 R5 2.05284 -0.00022 -0.00030 0.00059 0.00029 2.05313 R6 2.64954 0.00158 -0.00173 0.01611 0.01441 2.66395 R7 2.05764 -0.00255 -0.00295 -0.00143 -0.00439 2.05326 R8 2.66906 -0.00384 -0.00080 0.01181 0.01102 2.68009 R9 2.75235 0.01628 0.00654 0.05321 0.05975 2.81210 R10 2.64541 -0.00450 -0.00170 -0.00251 -0.00422 2.64119 R11 2.79389 -0.00520 -0.00684 0.01980 0.01296 2.80685 R12 2.04313 0.00117 -0.00035 0.00629 0.00593 2.04906 R13 2.34106 -0.00808 -0.01905 0.11162 0.09257 2.43363 R14 2.33654 -0.01139 -0.00800 0.01412 0.00612 2.34266 R15 2.52267 0.01426 0.00800 0.00780 0.01580 2.53847 R16 2.05307 0.00000 -0.00095 -0.00232 -0.00326 2.04981 R17 2.77697 0.00657 0.00262 0.02601 0.02863 2.80560 R18 2.06394 -0.00120 -0.00062 -0.00154 -0.00217 2.06177 R19 2.31152 -0.01085 -0.00579 0.00836 0.00257 2.31409 R20 2.10328 -0.00037 -0.00164 0.00200 0.00036 2.10363 A1 2.08403 0.00050 -0.00004 -0.00005 -0.00016 2.08387 A2 2.10653 0.00008 0.00007 0.00133 0.00140 2.10792 A3 2.09262 -0.00058 -0.00004 -0.00125 -0.00129 2.09133 A4 2.09259 0.00107 0.00163 0.00110 0.00273 2.09532 A5 2.10452 -0.00092 -0.00123 -0.00200 -0.00323 2.10129 A6 2.08606 -0.00015 -0.00041 0.00093 0.00051 2.08657 A7 2.13185 -0.00173 -0.00023 0.00059 0.00033 2.13219 A8 2.09102 0.00087 -0.00362 0.00651 0.00280 2.09381 A9 2.05900 0.00090 0.00397 -0.00616 -0.00228 2.05672 A10 2.04273 -0.00303 -0.00289 -0.00924 -0.01216 2.03057 A11 2.06506 0.00387 0.01491 -0.03255 -0.01775 2.04731 A12 2.17237 -0.00079 -0.01189 0.04326 0.03130 2.20367 A13 2.11725 0.00506 0.00305 0.00580 0.00887 2.12612 A14 2.13222 -0.00739 0.00127 0.00567 0.00696 2.13918 A15 2.03309 0.00234 -0.00419 -0.01187 -0.01605 2.01704 A16 2.09763 -0.00186 -0.00156 0.00197 0.00037 2.09800 A17 2.11692 0.00079 -0.00089 0.00296 0.00208 2.11901 A18 2.06863 0.00107 0.00245 -0.00494 -0.00247 2.06616 A19 2.04195 0.00364 0.00272 0.06734 0.00351 2.04546 A20 2.05145 0.00337 0.00499 0.00576 -0.05641 1.99504 A21 2.18040 -0.00498 -0.00587 0.01576 -0.06852 2.11188 A22 2.19802 -0.00021 0.03405 -0.06221 -0.02819 2.16983 A23 2.02268 0.00050 -0.01926 0.04438 0.02509 2.04776 A24 2.06155 -0.00030 -0.01460 0.01645 0.00183 2.06338 A25 2.23075 -0.00454 0.02832 -0.06281 -0.03463 2.19611 A26 2.05330 0.00258 -0.01434 0.03377 0.01929 2.07259 A27 1.99484 0.00208 -0.01359 0.03159 0.01786 2.01270 A28 2.18945 -0.00039 0.00613 -0.01026 -0.00471 2.18474 A29 1.96724 0.00486 0.00154 0.01986 0.02082 1.98806 A30 2.12641 -0.00448 -0.00799 -0.01027 -0.01885 2.10757 D1 -0.00866 0.00047 -0.00112 0.01560 0.01453 0.00587 D2 3.12741 0.00057 -0.00193 0.02196 0.02006 -3.13572 D3 3.13543 0.00014 0.00146 -0.00120 0.00028 3.13571 D4 -0.01168 0.00024 0.00066 0.00516 0.00580 -0.00588 D5 -0.00846 -0.00033 0.00299 -0.01779 -0.01479 -0.02325 D6 3.13103 -0.00040 0.00466 -0.02439 -0.01977 3.11127 D7 3.13064 -0.00001 0.00042 -0.00112 -0.00067 3.12998 D8 -0.01304 -0.00007 0.00209 -0.00772 -0.00565 -0.01869 D9 0.01016 -0.00021 -0.00264 0.00288 0.00023 0.01039 D10 3.09543 0.00075 0.00033 0.02253 0.02284 3.11827 D11 -3.12597 -0.00031 -0.00183 -0.00340 -0.00524 -3.13120 D12 -0.04070 0.00065 0.00113 0.01624 0.01738 -0.02332 D13 0.00545 -0.00021 0.00424 -0.01856 -0.01417 -0.00872 D14 3.06726 0.00032 0.00559 0.00291 0.00813 3.07538 D15 -3.08081 -0.00115 0.00150 -0.03824 -0.03648 -3.11729 D16 -0.01900 -0.00063 0.00285 -0.01678 -0.01419 -0.03319 D17 -0.02284 0.00026 -0.00235 0.01618 0.01381 -0.00903 D18 -3.12515 -0.00006 -0.00873 0.02914 0.02053 -3.10462 D19 -3.07923 -0.00052 -0.00504 -0.00272 -0.00804 -3.08727 D20 0.10165 -0.00084 -0.01141 0.01024 -0.00132 0.10033 D21 1.01308 -0.00096 -0.04967 -0.00329 -0.05309 0.95999 D22 -2.08094 -0.00077 -0.05887 0.03110 -0.02778 -2.10872 D23 -2.21473 -0.00048 -0.04773 0.01694 -0.03078 -2.24550 D24 0.97444 -0.00029 -0.05693 0.05133 -0.00547 0.96897 D25 0.02476 0.00002 -0.00119 0.00174 0.00046 0.02522 D26 -3.11479 0.00008 -0.00282 0.00815 0.00528 -3.10951 D27 3.12920 0.00010 0.00487 -0.01017 -0.00537 3.12383 D28 -0.01036 0.00017 0.00324 -0.00376 -0.00054 -0.01090 D29 -0.43548 0.00836 0.02250 0.37062 0.37471 -0.06077 D30 2.84555 -0.00622 -0.01718 -0.28664 -0.28535 2.56020 D31 2.74362 0.00798 0.01637 0.38264 0.38054 3.12416 D32 -0.25854 -0.00660 -0.02330 -0.27463 -0.27952 -0.53805 D33 0.26554 -0.00367 -0.01160 -0.03616 -0.04785 0.21769 D34 -2.98188 -0.00206 -0.00708 -0.00224 -0.00935 -2.99123 D35 -2.92458 -0.00385 -0.00222 -0.07062 -0.07281 -2.99738 D36 0.11119 -0.00224 0.00230 -0.03670 -0.03431 0.07688 D37 0.37892 -0.00044 0.00623 -0.06242 -0.05623 0.32269 D38 -2.77591 -0.00155 -0.00390 -0.11959 -0.12350 -2.89941 D39 -2.65983 -0.00205 0.00195 -0.09573 -0.09378 -2.75360 D40 0.46853 -0.00315 -0.00818 -0.15290 -0.16104 0.30749 Item Value Threshold Converged? Maximum Force 0.016282 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.443633 0.001800 NO RMS Displacement 0.100342 0.001200 NO Predicted change in Energy=-9.207533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033528 0.081802 -0.123354 2 6 0 -0.046377 0.255391 1.261673 3 6 0 1.118904 0.295413 2.029738 4 6 0 2.400834 0.177847 1.455200 5 6 0 2.446475 0.004659 0.048314 6 6 0 1.283634 -0.057258 -0.724612 7 1 0 1.382267 -0.221275 -1.791903 8 7 0 3.719936 -0.179650 -0.693644 9 8 0 4.812119 -0.108760 -0.014969 10 8 0 3.630765 -0.919266 -1.684520 11 6 0 3.571370 0.321658 2.362730 12 6 0 3.762617 -0.408762 3.473752 13 6 0 3.010722 -1.632614 3.849326 14 8 0 2.352731 -2.320549 3.079035 15 1 0 3.153146 -1.942173 4.909087 16 1 0 4.574768 -0.134557 4.148732 17 1 0 4.278560 1.113862 2.141606 18 1 0 1.056319 0.452106 3.103093 19 1 0 -1.012406 0.359924 1.747758 20 1 0 -0.865527 0.043499 -0.731373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398148 0.000000 3 C 2.420636 1.396212 0.000000 4 C 2.846963 2.456076 1.409702 0.000000 5 C 2.420276 2.783778 2.402712 1.418240 0.000000 6 C 1.394135 2.410810 2.781719 2.460689 1.397659 7 H 2.166797 3.404785 3.865394 3.426435 2.137752 8 N 3.739411 4.265870 3.795769 2.546639 1.485320 9 O 4.783617 5.036607 4.240757 2.838633 2.369206 10 O 4.047159 4.856052 4.645493 3.546016 2.293228 11 C 4.330643 3.782171 2.475108 1.488101 2.592758 12 C 5.204415 4.454530 3.093583 2.504619 3.692800 13 C 5.252152 4.427908 3.256864 3.062935 4.176928 14 O 4.626586 3.961565 3.076786 2.980124 3.821080 15 H 6.257312 5.326337 4.175593 4.121867 5.283620 16 H 6.238621 5.462797 4.076518 3.475442 4.621951 17 H 4.920924 4.496258 3.265853 2.207517 2.994784 18 H 3.404878 2.155335 1.086536 2.144409 3.385914 19 H 2.161571 1.086470 2.150851 3.430590 3.870166 20 H 1.086026 2.165210 3.409570 3.932972 3.402761 6 7 8 9 10 6 C 0.000000 7 H 1.084316 0.000000 8 N 2.439572 2.583138 0.000000 9 O 3.599507 3.864458 1.287823 0.000000 10 O 2.678340 2.356791 1.239685 2.199981 0.000000 11 C 3.861217 4.727359 3.100775 2.716279 4.233633 12 C 4.888269 5.781725 4.173908 3.655494 5.185149 13 C 5.136681 6.038809 4.822102 4.527686 5.613980 14 O 4.553371 5.392105 4.548166 4.529179 5.127223 15 H 6.227884 7.141482 5.900706 5.509984 6.689551 16 H 5.881073 6.744681 4.917456 4.170541 5.961018 17 H 4.307703 5.063950 3.166051 2.535805 4.380923 18 H 3.868133 4.951835 4.680725 4.913544 5.606217 19 H 3.399772 4.312940 5.352256 6.103439 5.914042 20 H 2.151532 2.499481 4.591045 5.724690 4.695960 11 12 13 14 15 11 C 0.000000 12 C 1.343302 0.000000 13 C 2.518625 1.484660 0.000000 14 O 2.996570 2.408010 1.224564 0.000000 15 H 3.432750 2.187004 1.113195 2.032959 0.000000 16 H 2.098748 1.091043 2.186334 3.295491 2.422111 17 H 1.084712 2.087869 3.473737 4.047564 4.273740 18 H 2.625002 2.864006 2.953407 3.060863 3.659353 19 H 4.625004 5.135249 4.957051 4.503486 5.713622 20 H 5.416355 6.269556 6.230367 5.519522 7.204680 16 17 18 19 20 16 H 0.000000 17 H 2.382193 0.000000 18 H 3.717124 3.427129 0.000000 19 H 6.101287 5.358905 2.474885 0.000000 20 H 7.310536 5.988431 4.308548 2.503555 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586133 2.300200 0.106794 2 6 0 -0.281588 2.599943 -0.297103 3 6 0 0.601762 1.570670 -0.628312 4 6 0 0.223282 0.213460 -0.583662 5 6 0 -1.106838 -0.055741 -0.171694 6 6 0 -1.990375 0.968045 0.181397 7 1 0 -2.985221 0.697341 0.517167 8 7 0 -1.636377 -1.436327 -0.031176 9 8 0 -0.855016 -2.403428 -0.366853 10 8 0 -2.468459 -1.573699 0.877442 11 6 0 1.222907 -0.789337 -1.041476 12 6 0 2.469332 -0.894401 -0.551736 13 6 0 2.979371 -0.233088 0.675757 14 8 0 2.281890 0.226693 1.571122 15 1 0 4.088344 -0.251935 0.770771 16 1 0 3.173203 -1.564612 -1.047475 17 1 0 0.941318 -1.430999 -1.869473 18 1 0 1.608370 1.806018 -0.962844 19 1 0 0.052245 3.632192 -0.355701 20 1 0 -2.281247 3.091259 0.372305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0333237 0.7599687 0.5225244 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 743.7017724679 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= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999851 0.014044 0.009037 0.004284 Ang= 1.98 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) = -627.437452466 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0096 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 0.003648109 -0.001719423 0.000552649 2 6 0.004113757 0.000013025 0.000587320 3 6 -0.001144462 0.001125223 -0.004350320 4 6 0.001512352 0.003620286 -0.005104852 5 6 -0.001929526 0.018450421 0.001008386 6 6 -0.001627104 0.002646083 0.000728801 7 1 -0.000468060 0.000508410 0.000869608 8 7 0.033640754 -0.071767459 0.053407740 9 8 -0.040971027 0.022805228 -0.031247796 10 8 0.004111087 0.028586951 -0.010377192 11 6 -0.003198024 -0.000944660 -0.008092833 12 6 0.000553225 -0.003520230 0.004334505 13 6 0.000786142 -0.007112133 -0.008332623 14 8 0.004153872 0.007712400 0.010474604 15 1 -0.001729728 -0.000157572 -0.000962381 16 1 -0.001256832 -0.000452270 -0.000740946 17 1 -0.000352312 0.001165517 -0.001354656 18 1 -0.000464061 -0.001069758 -0.001405968 19 1 0.000269036 0.000123351 -0.000228891 20 1 0.000352802 -0.000013389 0.000234844 ------------------------------------------------------------------- Cartesian Forces: Max 0.071767459 RMS 0.015347847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049958983 RMS 0.009214508 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 6 5 DE= 1.69D-02 DEPred=-9.21D-03 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.37D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00277 0.00317 0.01263 Eigenvalues --- 0.01333 0.01730 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01793 0.01799 Eigenvalues --- 0.03020 0.11452 0.14829 0.15891 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16029 0.19398 Eigenvalues --- 0.21711 0.22000 0.22146 0.22569 0.24002 Eigenvalues --- 0.24728 0.25062 0.25366 0.27860 0.28511 Eigenvalues --- 0.30591 0.34578 0.34704 0.34779 0.34809 Eigenvalues --- 0.34812 0.34813 0.34814 0.37176 0.38076 Eigenvalues --- 0.40557 0.41372 0.41741 0.41783 0.56938 Eigenvalues --- 0.61332 0.64014 0.75603 0.93743 RFO step: Lambda=-6.99464439D-03 EMin= 2.26799135D-03 Quartic linear search produced a step of -0.79362. Iteration 1 RMS(Cart)= 0.12227244 RMS(Int)= 0.02171177 Iteration 2 RMS(Cart)= 0.02646940 RMS(Int)= 0.00161781 Iteration 3 RMS(Cart)= 0.00151895 RMS(Int)= 0.00075096 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00075096 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 -0.00133 -0.00108 -0.00363 -0.00473 2.63738 R2 2.63453 -0.00445 0.00395 -0.01996 -0.01601 2.61852 R3 2.05229 -0.00042 -0.00040 -0.00067 -0.00107 2.05123 R4 2.63846 -0.00415 -0.00386 -0.00084 -0.00472 2.63374 R5 2.05313 -0.00033 -0.00023 -0.00064 -0.00087 2.05226 R6 2.66395 -0.00370 -0.01144 0.01072 -0.00072 2.66323 R7 2.05326 -0.00152 0.00348 -0.01299 -0.00951 2.04375 R8 2.68009 -0.01378 -0.00875 -0.01058 -0.01931 2.66078 R9 2.81210 -0.00399 -0.04742 0.08932 0.04189 2.85400 R10 2.64119 -0.00267 0.00335 -0.01370 -0.01033 2.63086 R11 2.80685 -0.00612 -0.01028 -0.01414 -0.02442 2.78243 R12 2.04906 -0.00098 -0.00471 0.00535 0.00064 2.04970 R13 2.43363 -0.04996 -0.07347 -0.00600 -0.07946 2.35417 R14 2.34266 -0.00906 -0.00486 -0.01633 -0.02119 2.32147 R15 2.53847 0.00622 -0.01254 0.04329 0.03075 2.56922 R16 2.04981 0.00090 0.00259 -0.00103 0.00156 2.05137 R17 2.80560 -0.00169 -0.02272 0.04038 0.01765 2.82325 R18 2.06177 -0.00151 0.00172 -0.00552 -0.00380 2.05797 R19 2.31409 -0.01315 -0.00204 -0.02053 -0.02256 2.29152 R20 2.10363 -0.00109 -0.00028 -0.00257 -0.00286 2.10078 A1 2.08387 -0.00045 0.00013 0.00109 0.00125 2.08512 A2 2.10792 0.00023 -0.00111 0.00157 0.00048 2.10840 A3 2.09133 0.00022 0.00103 -0.00280 -0.00176 2.08957 A4 2.09532 0.00025 -0.00217 0.00849 0.00631 2.10164 A5 2.10129 -0.00020 0.00256 -0.00769 -0.00512 2.09617 A6 2.08657 -0.00005 -0.00041 -0.00080 -0.00119 2.08537 A7 2.13219 -0.00143 -0.00027 -0.00672 -0.00704 2.12514 A8 2.09381 0.00018 -0.00222 0.00043 -0.00186 2.09195 A9 2.05672 0.00126 0.00181 0.00764 0.00937 2.06609 A10 2.03057 0.00045 0.00965 -0.01891 -0.00923 2.02134 A11 2.04731 0.01037 0.01408 0.03425 0.04834 2.09565 A12 2.20367 -0.01083 -0.02484 -0.01320 -0.03811 2.16555 A13 2.12612 0.00428 -0.00704 0.02865 0.02159 2.14772 A14 2.13918 -0.01280 -0.00552 -0.03780 -0.04343 2.09575 A15 2.01704 0.00856 0.01274 0.00982 0.02248 2.03951 A16 2.09800 -0.00307 -0.00029 -0.01252 -0.01278 2.08522 A17 2.11901 0.00113 -0.00165 0.00486 0.00319 2.12220 A18 2.06616 0.00194 0.00196 0.00761 0.00955 2.07571 A19 2.04546 0.00338 -0.00279 0.03310 0.03425 2.07971 A20 1.99504 0.02492 0.04477 0.02431 0.07301 2.06805 A21 2.11188 0.00241 0.05438 -0.03526 0.02306 2.13495 A22 2.16983 0.00851 0.02237 0.03660 0.05901 2.22884 A23 2.04776 -0.00580 -0.01991 -0.01231 -0.03218 2.01559 A24 2.06338 -0.00263 -0.00145 -0.02465 -0.02606 2.03732 A25 2.19611 0.00530 0.02748 0.00797 0.03530 2.23141 A26 2.07259 -0.00249 -0.01531 -0.00083 -0.01629 2.05630 A27 2.01270 -0.00279 -0.01417 -0.00307 -0.01739 1.99530 A28 2.18474 0.00251 0.00374 0.00837 0.01188 2.19662 A29 1.98806 0.00028 -0.01652 0.03702 0.02027 2.00833 A30 2.10757 -0.00250 0.01496 -0.04411 -0.02938 2.07818 D1 0.00587 -0.00007 -0.01153 0.02058 0.00888 0.01475 D2 -3.13572 -0.00026 -0.01592 0.02624 0.01030 -3.12542 D3 3.13571 0.00027 -0.00022 0.00631 0.00603 -3.14144 D4 -0.00588 0.00007 -0.00461 0.01197 0.00745 0.00157 D5 -0.02325 0.00082 0.01174 -0.00902 0.00268 -0.02057 D6 3.11127 0.00024 0.01569 -0.01812 -0.00222 3.10905 D7 3.12998 0.00049 0.00053 0.00508 0.00549 3.13547 D8 -0.01869 -0.00009 0.00448 -0.00402 0.00059 -0.01810 D9 0.01039 -0.00034 -0.00018 -0.00816 -0.00822 0.00217 D10 3.11827 0.00005 -0.01813 0.03999 0.02209 3.14036 D11 -3.13120 -0.00014 0.00416 -0.01377 -0.00964 -3.14084 D12 -0.02332 0.00024 -0.01379 0.03438 0.02068 -0.00264 D13 -0.00872 0.00005 0.01125 -0.01487 -0.00361 -0.01234 D14 3.07538 -0.00061 -0.00645 0.02240 0.01694 3.09232 D15 -3.11729 -0.00031 0.02895 -0.06192 -0.03329 3.13260 D16 -0.03319 -0.00097 0.01126 -0.02465 -0.01274 -0.04593 D17 -0.00903 0.00063 -0.01096 0.02628 0.01532 0.00629 D18 -3.10462 -0.00049 -0.01629 0.00765 -0.00851 -3.11313 D19 -3.08727 0.00050 0.00638 -0.01654 -0.00944 -3.09671 D20 0.10033 -0.00062 0.00105 -0.03517 -0.03327 0.06706 D21 0.95999 0.00081 0.04213 -0.05071 -0.00853 0.95146 D22 -2.10872 -0.00023 0.02205 -0.04352 -0.02153 -2.13025 D23 -2.24550 0.00060 0.02443 -0.00925 0.01523 -2.23028 D24 0.96897 -0.00043 0.00434 -0.00206 0.00223 0.97120 D25 0.02522 -0.00107 -0.00036 -0.01481 -0.01513 0.01009 D26 -3.10951 -0.00050 -0.00419 -0.00598 -0.01034 -3.11984 D27 3.12383 -0.00055 0.00426 0.00135 0.00634 3.13017 D28 -0.01090 0.00002 0.00043 0.01019 0.01114 0.00024 D29 -0.06077 -0.02713 -0.29738 0.07297 -0.22459 -0.28535 D30 2.56020 0.02945 0.22646 0.10198 0.32838 2.88858 D31 3.12416 -0.02813 -0.30201 0.05485 -0.24709 2.87707 D32 -0.53805 0.02845 0.22183 0.08387 0.30588 -0.23217 D33 0.21769 -0.00137 0.03797 -0.12886 -0.09081 0.12688 D34 -2.99123 -0.00122 0.00742 -0.05217 -0.04472 -3.03595 D35 -2.99738 -0.00044 0.05778 -0.13560 -0.07785 -3.07523 D36 0.07688 -0.00030 0.02723 -0.05892 -0.03176 0.04512 D37 0.32269 -0.00282 0.04463 -0.13991 -0.09525 0.22743 D38 -2.89941 0.00112 0.09801 -0.12348 -0.02545 -2.92486 D39 -2.75360 -0.00296 0.07442 -0.21434 -0.13994 -2.89354 D40 0.30749 0.00098 0.12780 -0.19792 -0.07014 0.23735 Item Value Threshold Converged? Maximum Force 0.049959 0.000450 NO RMS Force 0.009215 0.000300 NO Maximum Displacement 0.662104 0.001800 NO RMS Displacement 0.138202 0.001200 NO Predicted change in Energy=-5.059040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024575 0.100898 -0.182120 2 6 0 -0.079054 0.270616 1.199283 3 6 0 1.064537 0.288509 1.995729 4 6 0 2.353788 0.140667 1.446034 5 6 0 2.408344 -0.040601 0.050795 6 6 0 1.274327 -0.067789 -0.756339 7 1 0 1.392561 -0.232189 -1.821925 8 7 0 3.705157 -0.240612 -0.617204 9 8 0 4.752472 0.052755 -0.009736 10 8 0 3.711068 -0.660583 -1.771642 11 6 0 3.570715 0.229581 2.336035 12 6 0 3.832625 -0.488211 3.460586 13 6 0 3.059599 -1.641162 4.013013 14 8 0 2.197831 -2.263426 3.429405 15 1 0 3.329691 -1.935550 5.050426 16 1 0 4.717171 -0.223384 4.038020 17 1 0 4.291469 0.995296 2.066621 18 1 0 0.973886 0.421755 3.065160 19 1 0 -1.054490 0.388611 1.661902 20 1 0 -0.861885 0.086119 -0.808377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395643 0.000000 3 C 2.420692 1.393717 0.000000 4 C 2.842129 2.448773 1.409322 0.000000 5 C 2.399297 2.757359 2.386818 1.408022 0.000000 6 C 1.385664 2.402211 2.782955 2.461531 1.392192 7 H 2.161317 3.397964 3.866938 3.426738 2.139065 8 N 3.721910 4.228621 3.752367 2.495701 1.472396 9 O 4.731283 4.985261 4.204560 2.807254 2.346767 10 O 4.086155 4.904952 4.700850 3.582967 2.324380 11 C 4.351181 3.822918 2.529863 1.510271 2.578067 12 C 5.302603 4.581543 3.226671 2.576988 3.722312 13 C 5.463084 4.628511 3.431230 3.203509 4.322627 14 O 4.832824 4.071734 3.138814 3.120536 4.049725 15 H 6.515401 5.596249 4.405511 4.272553 5.425497 16 H 6.319431 5.595198 4.216008 3.526543 4.611080 17 H 4.905422 4.514300 3.304188 2.206836 2.946659 18 H 3.398377 2.147795 1.081506 2.145859 3.370140 19 H 2.155824 1.086008 2.147496 3.424096 3.843320 20 H 1.085462 2.162767 3.408090 3.927581 3.383583 6 7 8 9 10 6 C 0.000000 7 H 1.084656 0.000000 8 N 2.440935 2.607590 0.000000 9 O 3.559415 3.828084 1.245772 0.000000 10 O 2.705541 2.358289 1.228470 2.167415 0.000000 11 C 3.863237 4.716589 2.993455 2.632576 4.205366 12 C 4.950162 5.824464 4.087288 3.630688 5.236478 13 C 5.330049 6.229825 4.880286 4.681632 5.903235 14 O 4.816029 5.687781 4.768527 4.870171 5.648884 15 H 6.436736 7.340512 5.927547 5.619866 6.950655 16 H 5.904512 6.737364 4.763988 4.057317 5.912323 17 H 4.266427 5.003117 3.012332 2.326406 4.220316 18 H 3.864424 4.948386 4.632319 4.885576 5.662003 19 H 3.388152 4.302383 5.314554 6.052105 5.966622 20 H 2.142381 2.492213 4.582704 5.670974 4.732583 11 12 13 14 15 11 C 0.000000 12 C 1.359573 0.000000 13 C 2.563821 1.494001 0.000000 14 O 3.048828 2.413485 1.212623 0.000000 15 H 3.480489 2.208013 1.111683 2.004075 0.000000 16 H 2.101498 1.089030 2.181345 3.298372 2.425197 17 H 1.085537 2.086737 3.500980 4.106065 4.291616 18 H 2.704085 3.026018 3.082897 2.973367 3.879174 19 H 4.676779 5.280907 5.154943 4.553566 6.008733 20 H 5.436529 6.371210 6.450375 5.730708 7.482113 16 17 18 19 20 16 H 0.000000 17 H 2.356442 0.000000 18 H 3.921077 3.511749 0.000000 19 H 6.271567 5.395474 2.466687 0.000000 20 H 7.396568 5.970701 4.299650 2.496171 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641609 2.299622 0.091694 2 6 0 -0.353594 2.596328 -0.356415 3 6 0 0.540969 1.571907 -0.660989 4 6 0 0.185451 0.214168 -0.533155 5 6 0 -1.118843 -0.036728 -0.065828 6 6 0 -2.020608 0.976120 0.249066 7 1 0 -3.002396 0.706849 0.623318 8 7 0 -1.576391 -1.421440 0.137085 9 8 0 -0.937180 -2.354575 -0.385043 10 8 0 -2.599531 -1.610778 0.790136 11 6 0 1.162875 -0.865058 -0.934193 12 6 0 2.441535 -1.030837 -0.502933 13 6 0 3.148317 -0.281853 0.579435 14 8 0 2.626485 0.446020 1.396960 15 1 0 4.248762 -0.434980 0.616980 16 1 0 3.039918 -1.809201 -0.974181 17 1 0 0.810956 -1.554647 -1.695120 18 1 0 1.536525 1.812052 -1.008629 19 1 0 -0.040746 3.630183 -0.469038 20 1 0 -2.343436 3.092471 0.330560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0525883 0.7217246 0.4936623 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 740.1935853492 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/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999616 0.026449 -0.006597 0.005017 Ang= 3.18 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999805 0.012460 -0.015240 0.001436 Ang= 2.26 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) = -627.457044272 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 -0.002398353 -0.000462831 0.000227466 2 6 0.001346382 0.000772881 0.002069815 3 6 0.003948192 -0.000464286 -0.002159686 4 6 0.005302131 -0.001788597 0.009109042 5 6 0.009482826 -0.000245797 0.003343732 6 6 0.000722932 -0.001099751 -0.004110161 7 1 0.000502514 0.000352860 0.001270111 8 7 0.017274191 0.005119598 -0.000538191 9 8 -0.014881767 -0.003527470 -0.001379809 10 8 -0.005761942 -0.001353562 -0.000853596 11 6 -0.008896758 -0.005550998 0.002995857 12 6 -0.006984349 0.000158432 -0.005185138 13 6 0.005135536 0.006279929 -0.001585402 14 8 -0.005941056 -0.001827381 -0.004951791 15 1 0.003457326 0.002324329 -0.000025148 16 1 -0.000356312 0.000978895 -0.000509737 17 1 -0.001531920 -0.000140647 -0.000393648 18 1 -0.000185627 0.000166170 0.002115856 19 1 0.000080520 0.000170221 0.000246859 20 1 -0.000314468 0.000138004 0.000313569 ------------------------------------------------------------------- Cartesian Forces: Max 0.017274191 RMS 0.004505381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017739732 RMS 0.003798111 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 5 7 DE= -2.67D-03 DEPred=-5.06D-03 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 7.1352D-01 1.6369D+00 Trust test= 5.27D-01 RLast= 5.46D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00242 0.00341 0.01293 Eigenvalues --- 0.01343 0.01753 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01777 0.01792 0.01863 Eigenvalues --- 0.03400 0.07432 0.15837 0.15940 0.15998 Eigenvalues --- 0.16000 0.16008 0.16033 0.16181 0.20539 Eigenvalues --- 0.21764 0.22000 0.22265 0.22698 0.24124 Eigenvalues --- 0.24800 0.25097 0.25865 0.28504 0.30426 Eigenvalues --- 0.31002 0.34615 0.34704 0.34791 0.34811 Eigenvalues --- 0.34812 0.34813 0.34884 0.37371 0.38829 Eigenvalues --- 0.40850 0.41729 0.41767 0.41795 0.57350 Eigenvalues --- 0.63249 0.68653 0.75753 0.92605 RFO step: Lambda=-3.21207703D-03 EMin= 2.20381837D-03 Quartic linear search produced a step of -0.31444. Iteration 1 RMS(Cart)= 0.17632098 RMS(Int)= 0.00959488 Iteration 2 RMS(Cart)= 0.02196288 RMS(Int)= 0.00079583 Iteration 3 RMS(Cart)= 0.00022542 RMS(Int)= 0.00078369 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00078369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 0.00116 0.00106 0.00175 0.00280 2.64018 R2 2.61852 0.00342 0.00660 0.00110 0.00770 2.62623 R3 2.05123 0.00007 0.00018 -0.00010 0.00007 2.05130 R4 2.63374 -0.00213 -0.00004 -0.00401 -0.00407 2.62968 R5 2.05226 0.00005 0.00018 -0.00011 0.00007 2.05233 R6 2.66323 -0.00455 -0.00431 -0.00551 -0.00982 2.65342 R7 2.04375 0.00213 0.00437 0.00221 0.00658 2.05033 R8 2.66078 0.00087 0.00261 -0.00677 -0.00415 2.65662 R9 2.85400 -0.01774 -0.03196 -0.01834 -0.05031 2.80369 R10 2.63086 0.00218 0.00458 -0.00151 0.00308 2.63394 R11 2.78243 -0.00174 0.00360 -0.00895 -0.00534 2.77708 R12 2.04970 -0.00125 -0.00207 -0.00070 -0.00277 2.04693 R13 2.35417 -0.01401 -0.00412 -0.04059 -0.04471 2.30946 R14 2.32147 0.00124 0.00474 -0.00160 0.00313 2.32461 R15 2.56922 -0.01522 -0.01464 -0.01124 -0.02588 2.54334 R16 2.05137 -0.00102 0.00054 -0.00096 -0.00043 2.05094 R17 2.82325 -0.00903 -0.01455 -0.01137 -0.02593 2.79732 R18 2.05797 -0.00032 0.00188 -0.00239 -0.00051 2.05746 R19 2.29152 0.00754 0.00629 0.00135 0.00763 2.29916 R20 2.10078 0.00020 0.00079 0.00066 0.00145 2.10223 A1 2.08512 -0.00015 -0.00034 0.00112 0.00078 2.08590 A2 2.10840 -0.00039 -0.00059 -0.00159 -0.00217 2.10623 A3 2.08957 0.00054 0.00096 0.00051 0.00147 2.09104 A4 2.10164 -0.00010 -0.00284 0.00125 -0.00160 2.10003 A5 2.09617 0.00033 0.00263 -0.00057 0.00206 2.09824 A6 2.08537 -0.00023 0.00021 -0.00068 -0.00046 2.08491 A7 2.12514 0.00021 0.00211 -0.00419 -0.00198 2.12316 A8 2.09195 -0.00011 -0.00029 0.00357 0.00339 2.09533 A9 2.06609 -0.00010 -0.00223 0.00063 -0.00149 2.06460 A10 2.02134 0.00363 0.00673 0.00538 0.01206 2.03340 A11 2.09565 -0.00552 -0.00962 -0.01288 -0.02256 2.07310 A12 2.16555 0.00188 0.00214 0.00691 0.00898 2.17454 A13 2.14772 -0.00320 -0.00958 0.00138 -0.00820 2.13952 A14 2.09575 0.00655 0.01147 -0.00409 0.00734 2.10309 A15 2.03951 -0.00335 -0.00202 0.00252 0.00046 2.03997 A16 2.08522 -0.00039 0.00390 -0.00492 -0.00099 2.08423 A17 2.12220 0.00084 -0.00166 0.00525 0.00358 2.12578 A18 2.07571 -0.00045 -0.00223 -0.00036 -0.00260 2.07311 A19 2.07971 -0.00479 -0.01187 -0.00953 -0.02176 2.05795 A20 2.06805 -0.00430 -0.00522 -0.00146 -0.00704 2.06101 A21 2.13495 0.00916 0.01429 0.01430 0.02823 2.16318 A22 2.22884 -0.00512 -0.00969 -0.03436 -0.04404 2.18480 A23 2.01559 0.00139 0.00223 0.01482 0.01706 2.03265 A24 2.03732 0.00373 0.00762 0.01917 0.02679 2.06411 A25 2.23141 -0.00420 -0.00021 -0.03904 -0.03901 2.19240 A26 2.05630 0.00108 -0.00094 0.01622 0.01551 2.07181 A27 1.99530 0.00311 -0.00015 0.02295 0.02304 2.01835 A28 2.19662 -0.00048 -0.00225 -0.00591 -0.01238 2.18424 A29 2.00833 -0.00402 -0.01292 -0.00213 -0.01928 1.98905 A30 2.07818 0.00451 0.01517 0.00650 0.01737 2.09555 D1 0.01475 -0.00022 -0.00736 -0.00190 -0.00928 0.00548 D2 -3.12542 -0.00018 -0.00955 0.00002 -0.00953 -3.13495 D3 -3.14144 -0.00001 -0.00198 0.00119 -0.00080 3.14094 D4 0.00157 0.00003 -0.00417 0.00311 -0.00105 0.00052 D5 -0.02057 0.00012 0.00381 0.00128 0.00509 -0.01547 D6 3.10905 0.00017 0.00691 -0.00191 0.00502 3.11407 D7 3.13547 -0.00008 -0.00152 -0.00176 -0.00328 3.13219 D8 -0.01810 -0.00003 0.00159 -0.00495 -0.00335 -0.02145 D9 0.00217 0.00019 0.00251 0.00139 0.00389 0.00605 D10 3.14036 0.00002 -0.01413 0.00706 -0.00707 3.13330 D11 -3.14084 0.00014 0.00468 -0.00052 0.00414 -3.13670 D12 -0.00264 -0.00003 -0.01197 0.00514 -0.00681 -0.00946 D13 -0.01234 -0.00008 0.00559 -0.00022 0.00531 -0.00702 D14 3.09232 -0.00044 -0.00788 -0.01714 -0.02495 3.06737 D15 3.13260 0.00009 0.02194 -0.00581 0.01607 -3.13451 D16 -0.04593 -0.00027 0.00847 -0.02274 -0.01419 -0.06012 D17 0.00629 -0.00005 -0.00916 -0.00045 -0.00966 -0.00337 D18 -3.11313 0.00023 -0.00378 0.01033 0.00648 -3.10665 D19 -3.09671 0.00051 0.00550 0.01770 0.02330 -3.07341 D20 0.06706 0.00078 0.01088 0.02848 0.03944 0.10650 D21 0.95146 0.00054 0.01937 0.20621 0.22558 1.17704 D22 -2.13025 0.00041 0.01550 0.21280 0.22826 -1.90198 D23 -2.23028 0.00017 0.00489 0.18773 0.19266 -2.03762 D24 0.97120 0.00003 0.00102 0.19432 0.19535 1.16655 D25 0.01009 0.00002 0.00461 -0.00006 0.00459 0.01468 D26 -3.11984 -0.00004 0.00159 0.00300 0.00462 -3.11522 D27 3.13017 -0.00013 -0.00031 -0.01060 -0.01090 3.11927 D28 0.00024 -0.00018 -0.00333 -0.00753 -0.01088 -0.01064 D29 -0.28535 0.00187 -0.04721 0.17134 0.12413 -0.16122 D30 2.88858 -0.00081 -0.01353 0.05807 0.04455 2.93314 D31 2.87707 0.00213 -0.04196 0.18147 0.13949 3.01656 D32 -0.23217 -0.00055 -0.00829 0.06820 0.05991 -0.17226 D33 0.12688 -0.00019 0.04360 -0.02839 0.01522 0.14210 D34 -3.03595 -0.00042 0.01700 -0.02041 -0.00339 -3.03934 D35 -3.07523 -0.00013 0.04737 -0.03521 0.01215 -3.06309 D36 0.04512 -0.00036 0.02078 -0.02723 -0.00647 0.03865 D37 0.22743 -0.00124 0.04763 -0.04150 0.00580 0.23323 D38 -2.92486 -0.00101 0.04683 -0.21282 -0.16566 -3.09051 D39 -2.89354 -0.00100 0.07349 -0.04921 0.02395 -2.86959 D40 0.23735 -0.00077 0.07269 -0.22053 -0.14750 0.08985 Item Value Threshold Converged? Maximum Force 0.017740 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.730289 0.001800 NO RMS Displacement 0.187063 0.001200 NO Predicted change in Energy=-2.873760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030821 0.080225 -0.151844 2 6 0 -0.086320 0.360175 1.211921 3 6 0 1.046909 0.415593 2.017636 4 6 0 2.332965 0.202375 1.495934 5 6 0 2.413589 -0.078139 0.120741 6 6 0 1.287906 -0.149372 -0.698100 7 1 0 1.419232 -0.394244 -1.745045 8 7 0 3.711683 -0.359001 -0.508305 9 8 0 4.721082 -0.172577 0.154959 10 8 0 3.715056 -0.814873 -1.650839 11 6 0 3.503932 0.370298 2.391399 12 6 0 3.800377 -0.423179 3.437297 13 6 0 3.117437 -1.691582 3.777849 14 8 0 2.362146 -2.299639 3.042953 15 1 0 3.485705 -2.165738 4.714384 16 1 0 4.632445 -0.147875 4.083262 17 1 0 4.130801 1.237560 2.210315 18 1 0 0.951593 0.640967 3.074671 19 1 0 -1.063629 0.535325 1.652023 20 1 0 -0.849344 0.035000 -0.785544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397122 0.000000 3 C 2.418998 1.391565 0.000000 4 C 2.833718 2.441004 1.404127 0.000000 5 C 2.403532 2.762668 2.389517 1.405825 0.000000 6 C 1.389739 2.407554 2.784329 2.455537 1.393821 7 H 2.165894 3.402864 3.866811 3.419767 2.137715 8 N 3.724074 4.230983 3.752518 2.496594 1.469568 9 O 4.707079 4.950970 4.161137 2.764400 2.309679 10 O 4.076981 4.901693 4.700082 3.584293 2.318425 11 C 4.314478 3.779044 2.485701 1.483650 2.558481 12 C 5.229235 4.546686 3.209449 2.512669 3.611340 13 C 5.301790 4.588872 3.438840 3.067508 4.058699 14 O 4.615794 4.052441 3.186473 2.941801 3.671108 15 H 6.376578 5.604181 4.459086 4.158749 5.158397 16 H 6.258043 5.547022 4.176168 3.479160 4.541999 17 H 4.871249 4.421618 3.197366 2.194121 3.007690 18 H 3.401860 2.150800 1.084989 2.143119 3.373462 19 H 2.158442 1.086048 2.145315 3.416440 3.848662 20 H 1.085500 2.162825 3.405648 3.919215 3.388345 6 7 8 9 10 6 C 0.000000 7 H 1.083191 0.000000 8 N 2.440217 2.605014 0.000000 9 O 3.537647 3.815936 1.222113 0.000000 10 O 2.691033 2.335939 1.230129 2.164611 0.000000 11 C 3.837425 4.694748 2.997218 2.603427 4.217688 12 C 4.846544 5.703276 3.947120 3.418222 5.103904 13 C 5.075403 5.921937 4.527694 4.243157 5.531403 14 O 4.446698 5.238754 4.266001 4.292958 5.105545 15 H 6.179890 7.009474 5.530989 5.127105 6.511030 16 H 5.835012 6.659925 4.687735 3.929380 5.845204 17 H 4.297036 5.065596 3.180497 2.561524 4.392476 18 H 3.869308 4.951768 4.632035 4.836902 5.664508 19 H 3.394349 4.309150 5.316995 6.017076 5.963872 20 H 2.146970 2.500267 4.586400 5.653077 4.722793 11 12 13 14 15 11 C 0.000000 12 C 1.345879 0.000000 13 C 2.514552 1.480280 0.000000 14 O 2.976032 2.396898 1.216663 0.000000 15 H 3.439197 2.183228 1.112450 2.018414 0.000000 16 H 2.098678 1.088761 2.184390 3.296451 2.405223 17 H 1.085311 2.091105 3.473319 4.041437 4.274220 18 H 2.656042 3.062593 3.259774 3.261569 4.121648 19 H 4.629958 5.269201 5.192259 4.659146 6.113120 20 H 5.399666 6.297795 6.288162 5.515578 7.340648 16 17 18 19 20 16 H 0.000000 17 H 2.383067 0.000000 18 H 3.897205 3.348194 0.000000 19 H 6.230806 5.271331 2.469049 0.000000 20 H 7.334080 5.934911 4.302537 2.497594 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928721 2.041665 0.193844 2 6 0 -0.727139 2.572101 -0.282380 3 6 0 0.310970 1.727877 -0.664569 4 6 0 0.188597 0.330890 -0.593671 5 6 0 -1.032950 -0.168091 -0.108713 6 6 0 -2.078298 0.663327 0.289694 7 1 0 -2.984059 0.213087 0.677228 8 7 0 -1.239815 -1.615045 0.043475 9 8 0 -0.394724 -2.365749 -0.421094 10 8 0 -2.225086 -1.996111 0.673750 11 6 0 1.298003 -0.510259 -1.106412 12 6 0 2.524842 -0.593383 -0.559286 13 6 0 2.933722 -0.001254 0.734325 14 8 0 2.172148 0.436252 1.576265 15 1 0 4.009850 -0.144854 0.976961 16 1 0 3.290252 -1.169434 -1.076697 17 1 0 1.108003 -1.052687 -2.027049 18 1 0 1.239426 2.144332 -1.041047 19 1 0 -0.595590 3.647623 -0.356186 20 1 0 -2.742036 2.694865 0.494107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0233781 0.7911282 0.5360615 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 750.0371826788 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/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996656 -0.033548 0.016800 -0.072587 Ang= -9.37 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) = -627.457342503 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 -0.000002664 -0.000086016 -0.000176260 2 6 -0.000156769 -0.000045018 -0.000287859 3 6 0.000759730 0.000882119 0.000021927 4 6 -0.001161021 0.001878802 -0.001649920 5 6 0.000176687 0.001018556 -0.000689252 6 6 -0.001794516 -0.000216939 -0.000165580 7 1 0.000097612 0.000277540 0.000340047 8 7 -0.008955802 -0.008950660 -0.003395861 9 8 0.012164562 0.005702862 0.007738727 10 8 -0.001221190 0.002420742 -0.002813422 11 6 -0.000672879 -0.004193177 0.000107427 12 6 -0.003683739 0.003688856 0.004472798 13 6 0.016361383 -0.007419115 -0.008249421 14 8 -0.007331729 0.001902426 0.002407717 15 1 -0.004540690 0.002871376 0.003062842 16 1 -0.000565920 -0.000006605 0.000203561 17 1 0.001004693 0.000683384 -0.001224917 18 1 -0.000140934 -0.000337089 0.000213991 19 1 -0.000162451 -0.000029686 -0.000085206 20 1 -0.000174364 -0.000042359 0.000168660 ------------------------------------------------------------------- Cartesian Forces: Max 0.016361383 RMS 0.004087990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015117155 RMS 0.002380352 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 7 8 DE= -2.98D-04 DEPred=-2.87D-03 R= 1.04D-01 Trust test= 1.04D-01 RLast= 5.36D-01 DXMaxT set to 7.14D-01 ITU= 0 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00235 0.00305 0.01008 0.01331 Eigenvalues --- 0.01470 0.01762 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01789 0.01803 0.02172 Eigenvalues --- 0.03661 0.08980 0.15311 0.15889 0.15970 Eigenvalues --- 0.16000 0.16002 0.16007 0.16099 0.19796 Eigenvalues --- 0.21578 0.21937 0.22001 0.22502 0.23482 Eigenvalues --- 0.24560 0.24843 0.25226 0.27585 0.28557 Eigenvalues --- 0.30511 0.34567 0.34702 0.34779 0.34798 Eigenvalues --- 0.34811 0.34813 0.34824 0.37196 0.38024 Eigenvalues --- 0.40821 0.41679 0.41778 0.41930 0.59287 Eigenvalues --- 0.61864 0.64456 0.75580 0.93515 RFO step: Lambda=-5.87900226D-03 EMin= 1.89628635D-03 Quartic linear search produced a step of -0.45985. Iteration 1 RMS(Cart)= 0.04720521 RMS(Int)= 0.02713040 Iteration 2 RMS(Cart)= 0.03032955 RMS(Int)= 0.00932822 Iteration 3 RMS(Cart)= 0.00255696 RMS(Int)= 0.00900178 Iteration 4 RMS(Cart)= 0.00005218 RMS(Int)= 0.00900170 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00900170 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00900170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64018 -0.00009 -0.00129 0.00507 0.00376 2.64394 R2 2.62623 0.00006 -0.00354 0.01528 0.01172 2.63795 R3 2.05130 0.00004 -0.00003 0.00070 0.00067 2.05197 R4 2.62968 0.00047 0.00187 -0.00442 -0.00255 2.62713 R5 2.05233 0.00011 -0.00003 0.00064 0.00061 2.05294 R6 2.65342 -0.00017 0.00451 -0.01268 -0.00815 2.64527 R7 2.05033 0.00015 -0.00303 0.00875 0.00573 2.05606 R8 2.65662 -0.00090 0.00191 0.00265 0.00457 2.66119 R9 2.80369 0.00064 0.02313 -0.08220 -0.05907 2.74463 R10 2.63394 0.00143 -0.00142 0.01233 0.01092 2.64486 R11 2.77708 0.00126 0.00246 0.00175 0.00421 2.78129 R12 2.04693 -0.00038 0.00127 -0.00556 -0.00429 2.04265 R13 2.30946 0.01512 0.02056 -0.01401 0.00655 2.31600 R14 2.32461 0.00171 -0.00144 0.00970 0.00826 2.33287 R15 2.54334 0.00092 0.01190 -0.03055 -0.01865 2.52470 R16 2.05094 0.00133 0.00020 -0.00065 -0.00045 2.05049 R17 2.79732 -0.00044 0.01192 -0.04109 -0.02917 2.76815 R18 2.05746 -0.00031 0.00023 -0.00062 -0.00039 2.05707 R19 2.29916 0.00215 -0.00351 0.01862 0.01511 2.31427 R20 2.10223 -0.00015 -0.00067 0.00126 0.00059 2.10281 A1 2.08590 -0.00008 -0.00036 -0.00046 -0.00088 2.08501 A2 2.10623 -0.00019 0.00100 -0.00431 -0.00331 2.10292 A3 2.09104 0.00027 -0.00068 0.00486 0.00418 2.09523 A4 2.10003 0.00003 0.00074 -0.00249 -0.00178 2.09826 A5 2.09824 -0.00017 -0.00095 0.00345 0.00252 2.10075 A6 2.08491 0.00014 0.00021 -0.00097 -0.00074 2.08417 A7 2.12316 -0.00018 0.00091 0.00060 0.00150 2.12466 A8 2.09533 -0.00000 -0.00156 -0.00244 -0.00401 2.09132 A9 2.06460 0.00019 0.00068 0.00163 0.00229 2.06689 A10 2.03340 0.00067 -0.00555 0.01767 0.01199 2.04539 A11 2.07310 0.00087 0.01037 -0.02002 -0.00980 2.06329 A12 2.17454 -0.00154 -0.00413 -0.00088 -0.00516 2.16938 A13 2.13952 -0.00055 0.00377 -0.01805 -0.01426 2.12526 A14 2.10309 -0.00155 -0.00338 0.02797 0.02460 2.12769 A15 2.03997 0.00212 -0.00021 -0.01034 -0.01055 2.02943 A16 2.08423 0.00012 0.00045 0.00280 0.00322 2.08746 A17 2.12578 0.00008 -0.00165 0.00451 0.00287 2.12865 A18 2.07311 -0.00019 0.00119 -0.00724 -0.00604 2.06707 A19 2.05795 -0.00018 0.01001 -0.03292 -0.02283 2.03512 A20 2.06101 -0.00127 0.00324 -0.02909 -0.02577 2.03525 A21 2.16318 0.00174 -0.01298 0.05831 0.04542 2.20859 A22 2.18480 0.00326 0.02025 0.00080 0.02105 2.20585 A23 2.03265 -0.00216 -0.00784 -0.00988 -0.01773 2.01492 A24 2.06411 -0.00110 -0.01232 0.00871 -0.00361 2.06050 A25 2.19240 0.00096 0.01794 0.00387 0.02164 2.21403 A26 2.07181 -0.00028 -0.00713 -0.00992 -0.01723 2.05459 A27 2.01835 -0.00068 -0.01060 0.00452 -0.00626 2.01209 A28 2.18424 0.00241 0.00569 0.02662 -0.01398 2.17025 A29 1.98905 0.00031 0.00887 -0.00989 -0.04837 1.94068 A30 2.09555 -0.00062 -0.00799 0.06464 0.00569 2.10124 D1 0.00548 -0.00014 0.00427 -0.02000 -0.01573 -0.01025 D2 -3.13495 -0.00006 0.00438 -0.01975 -0.01532 3.13292 D3 3.14094 0.00001 0.00037 -0.00189 -0.00157 3.13937 D4 0.00052 0.00009 0.00048 -0.00164 -0.00116 -0.00064 D5 -0.01547 0.00017 -0.00234 0.01116 0.00877 -0.00670 D6 3.11407 0.00039 -0.00231 0.01868 0.01635 3.13042 D7 3.13219 0.00002 0.00151 -0.00676 -0.00529 3.12690 D8 -0.02145 0.00025 0.00154 0.00076 0.00228 -0.01917 D9 0.00605 -0.00015 -0.00179 0.00488 0.00313 0.00918 D10 3.13330 0.00030 0.00325 -0.01297 -0.00966 3.12364 D11 -3.13670 -0.00023 -0.00190 0.00463 0.00273 -3.13398 D12 -0.00946 0.00022 0.00313 -0.01322 -0.01006 -0.01951 D13 -0.00702 0.00039 -0.00244 0.01806 0.01575 0.00872 D14 3.06737 0.00035 0.01147 -0.03232 -0.02092 3.04645 D15 -3.13451 -0.00006 -0.00739 0.03564 0.02841 -3.10611 D16 -0.06012 -0.00009 0.00653 -0.01474 -0.00826 -0.06838 D17 -0.00337 -0.00035 0.00444 -0.02719 -0.02275 -0.02612 D18 -3.10665 -0.00101 -0.00298 -0.01339 -0.01636 -3.12301 D19 -3.07341 -0.00043 -0.01072 0.02721 0.01650 -3.05690 D20 0.10650 -0.00109 -0.01814 0.04101 0.02290 0.12940 D21 1.17704 -0.00099 -0.10373 0.12670 0.02290 1.19993 D22 -1.90198 -0.00097 -0.10497 0.13347 0.02842 -1.87356 D23 -2.03762 -0.00092 -0.08859 0.07260 -0.01591 -2.05352 D24 1.16655 -0.00090 -0.08983 0.07937 -0.01038 1.15617 D25 0.01468 0.00008 -0.00211 0.01297 0.01078 0.02547 D26 -3.11522 -0.00014 -0.00212 0.00560 0.00342 -3.11181 D27 3.11927 0.00065 0.00501 0.00044 0.00547 3.12474 D28 -0.01064 0.00043 0.00500 -0.00692 -0.00190 -0.01254 D29 -0.16122 -0.00308 -0.05708 0.10886 0.05178 -0.10944 D30 2.93314 0.00360 -0.02049 0.02736 0.00687 2.94001 D31 3.01656 -0.00366 -0.06414 0.12212 0.05798 3.07454 D32 -0.17226 0.00302 -0.02755 0.04062 0.01307 -0.15920 D33 0.14210 0.00012 -0.00700 0.06991 0.06286 0.20496 D34 -3.03934 -0.00004 0.00156 0.02153 0.02315 -3.01620 D35 -3.06309 0.00006 -0.00559 0.06242 0.05677 -3.00632 D36 0.03865 -0.00009 0.00297 0.01403 0.01706 0.05571 D37 0.23323 -0.00721 -0.00267 -0.39216 -0.38608 -0.15285 D38 -3.09051 0.00590 0.07618 0.12593 0.19326 -2.89725 D39 -2.86959 -0.00706 -0.01101 -0.34479 -0.34696 3.06664 D40 0.08985 0.00604 0.06783 0.17330 0.23238 0.32223 Item Value Threshold Converged? Maximum Force 0.015117 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.245655 0.001800 NO RMS Displacement 0.059679 0.001200 NO Predicted change in Energy=-5.359788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039486 0.085278 -0.156479 2 6 0 -0.078268 0.348368 1.212622 3 6 0 1.053729 0.379841 2.019028 4 6 0 2.334972 0.163833 1.498219 5 6 0 2.434864 -0.077636 0.114433 6 6 0 1.303380 -0.132916 -0.707497 7 1 0 1.440152 -0.349465 -1.757636 8 7 0 3.727673 -0.340483 -0.538049 9 8 0 4.728504 -0.222343 0.159388 10 8 0 3.686439 -0.753931 -1.700527 11 6 0 3.473691 0.332562 2.383825 12 6 0 3.796296 -0.449563 3.417814 13 6 0 3.227438 -1.760738 3.738732 14 8 0 2.258029 -2.250561 3.172948 15 1 0 3.490988 -2.071025 4.774349 16 1 0 4.612656 -0.126780 4.061493 17 1 0 4.073765 1.219322 2.207897 18 1 0 0.956467 0.601608 3.079756 19 1 0 -1.053888 0.528299 1.655329 20 1 0 -0.841986 0.057628 -0.789979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399114 0.000000 3 C 2.418323 1.390215 0.000000 4 C 2.830804 2.437077 1.399816 0.000000 5 C 2.416147 2.775487 2.396727 1.408244 0.000000 6 C 1.395943 2.414009 2.785531 2.453044 1.399600 7 H 2.171306 3.408078 3.865799 3.415373 2.137285 8 N 3.732236 4.245533 3.769282 2.518003 1.471794 9 O 4.709702 4.953793 4.162314 2.769584 2.298640 10 O 4.048286 4.886155 4.695923 3.591759 2.306056 11 C 4.278792 3.740104 2.447760 1.452394 2.529341 12 C 5.212988 4.528997 3.188446 2.489290 3.592235 13 C 5.361295 4.664467 3.502067 3.085509 4.073886 14 O 4.632835 4.006943 3.114625 2.939377 3.755980 15 H 6.393401 5.592759 4.420268 4.130858 5.177240 16 H 6.224961 5.508775 4.134524 3.441318 4.508268 17 H 4.811625 4.357581 3.140226 2.154321 2.958157 18 H 3.403038 2.149651 1.088019 2.143171 3.382332 19 H 2.162032 1.086370 2.143913 3.412021 3.861723 20 H 1.085854 2.162915 3.404126 3.916655 3.402058 6 7 8 9 10 6 C 0.000000 7 H 1.080922 0.000000 8 N 2.439055 2.592340 0.000000 9 O 3.534255 3.808464 1.225577 0.000000 10 O 2.655323 2.283125 1.234501 2.197218 0.000000 11 C 3.805678 4.663919 3.009127 2.613541 4.231744 12 C 4.830432 5.687417 3.957961 3.396760 5.128559 13 C 5.110847 5.949466 4.534117 4.175112 5.550665 14 O 4.522568 5.347312 4.424901 4.393001 5.294432 15 H 6.212288 7.059499 5.592170 5.123176 6.610367 16 H 5.804706 6.631488 4.688780 3.904994 5.869589 17 H 4.243006 5.012232 3.176947 2.589106 4.395398 18 H 3.873391 4.953671 4.653561 4.841045 5.669333 19 H 3.402479 4.317295 5.331886 6.019747 5.947822 20 H 2.155390 2.512018 4.593880 5.657741 4.689814 11 12 13 14 15 11 C 0.000000 12 C 1.336011 0.000000 13 C 2.505657 1.464843 0.000000 14 O 2.961937 2.381137 1.224660 0.000000 15 H 3.390005 2.136010 1.112761 2.029016 0.000000 16 H 2.079136 1.088557 2.166292 3.293057 2.355077 17 H 1.085073 2.079919 3.455500 4.033399 4.213393 18 H 2.625476 3.046945 3.342490 3.136497 4.054431 19 H 4.589988 5.252318 5.282993 4.581923 6.094314 20 H 5.364111 6.283026 6.354202 5.535577 7.366652 16 17 18 19 20 16 H 0.000000 17 H 2.353340 0.000000 18 H 3.855136 3.295339 0.000000 19 H 6.190999 5.203428 2.464932 0.000000 20 H 7.302321 5.873789 4.301766 2.499193 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866326 2.093039 0.188629 2 6 0 -0.645256 2.582304 -0.287948 3 6 0 0.367419 1.701924 -0.651430 4 6 0 0.202589 0.314463 -0.566162 5 6 0 -1.041007 -0.158721 -0.104953 6 6 0 -2.063302 0.714377 0.284266 7 1 0 -2.986440 0.292704 0.656290 8 7 0 -1.318662 -1.596079 0.046996 9 8 0 -0.457220 -2.367406 -0.359219 10 8 0 -2.346651 -1.898943 0.659779 11 6 0 1.263085 -0.535817 -1.077846 12 6 0 2.484418 -0.680383 -0.555951 13 6 0 2.940725 -0.212388 0.754976 14 8 0 2.290224 0.516816 1.493150 15 1 0 4.050613 -0.242640 0.828950 16 1 0 3.210344 -1.263285 -1.120055 17 1 0 1.041526 -1.048775 -2.007990 18 1 0 1.308321 2.088953 -1.037041 19 1 0 -0.479111 3.652278 -0.375990 20 1 0 -2.659510 2.776802 0.475695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0369421 0.7831543 0.5287463 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 749.9038335981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999845 0.005585 -0.003570 0.016325 Ang= 2.02 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) = -627.449178715 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0090 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 0.004540131 0.000177012 -0.000612779 2 6 -0.000349768 -0.000836998 -0.002533964 3 6 -0.003663403 0.001713431 0.002497249 4 6 -0.007014330 -0.000696837 -0.015900523 5 6 -0.010026521 0.001724034 -0.004470101 6 6 -0.004147231 0.001725747 0.005370056 7 1 -0.000781972 0.000010927 -0.000923120 8 7 -0.019726856 -0.013121479 0.004480278 9 8 0.012580054 0.003812376 -0.003916514 10 8 0.011041712 0.006454801 0.003905151 11 6 0.009545912 0.004782127 0.000354562 12 6 0.020729866 -0.004370785 0.001287515 13 6 -0.040730533 0.022188113 0.021507295 14 8 0.015485734 -0.009264536 -0.003763628 15 1 0.009348371 -0.013963688 -0.006138154 16 1 0.001305806 -0.001160468 -0.000397691 17 1 0.000998387 0.003064557 0.001472672 18 1 0.000519787 -0.001668616 -0.001683928 19 1 -0.000059477 -0.000208544 -0.000417032 20 1 0.000404331 -0.000361175 -0.000117344 ------------------------------------------------------------------- Cartesian Forces: Max 0.040730533 RMS 0.009430622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021961090 RMS 0.005894272 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 8.16D-03 DEPred=-5.36D-03 R=-1.52D+00 Trust test=-1.52D+00 RLast= 6.29D-01 DXMaxT set to 3.57D-01 ITU= -1 0 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00238 0.00294 0.01300 0.01332 Eigenvalues --- 0.01739 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01772 0.01812 0.01833 0.03333 Eigenvalues --- 0.07506 0.07887 0.15868 0.15965 0.15982 Eigenvalues --- 0.15996 0.16001 0.16031 0.16145 0.20604 Eigenvalues --- 0.21740 0.21991 0.22013 0.22577 0.23969 Eigenvalues --- 0.24800 0.25201 0.25486 0.27976 0.28646 Eigenvalues --- 0.30536 0.34557 0.34709 0.34783 0.34799 Eigenvalues --- 0.34811 0.34813 0.34825 0.37306 0.38099 Eigenvalues --- 0.40740 0.41572 0.41732 0.41783 0.56898 Eigenvalues --- 0.62509 0.63792 0.75489 0.92228 RFO step: Lambda=-4.20398928D-03 EMin= 2.24152466D-03 Quartic linear search produced a step of -0.75098. Iteration 1 RMS(Cart)= 0.15942840 RMS(Int)= 0.01719110 Iteration 2 RMS(Cart)= 0.03424561 RMS(Int)= 0.00251757 Iteration 3 RMS(Cart)= 0.00100391 RMS(Int)= 0.00242975 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00242975 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00242975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64394 -0.00183 -0.00283 -0.00031 -0.00319 2.64075 R2 2.63795 -0.00588 -0.00880 -0.00021 -0.00905 2.62890 R3 2.05197 -0.00025 -0.00050 0.00029 -0.00021 2.05175 R4 2.62713 0.00133 0.00192 0.00276 0.00466 2.63178 R5 2.05294 -0.00015 -0.00046 0.00042 -0.00004 2.05291 R6 2.64527 0.00335 0.00612 0.00259 0.00874 2.65401 R7 2.05606 -0.00203 -0.00430 -0.00147 -0.00577 2.05029 R8 2.66119 -0.00233 -0.00343 0.00338 -0.00000 2.66119 R9 2.74463 0.02196 0.04436 0.01199 0.05635 2.80097 R10 2.64486 -0.00149 -0.00820 0.00625 -0.00193 2.64293 R11 2.78129 0.00195 -0.00316 0.00789 0.00473 2.78602 R12 2.04265 0.00080 0.00322 -0.00124 0.00198 2.04462 R13 2.31600 0.00841 -0.00492 0.06152 0.05660 2.37260 R14 2.33287 -0.00621 -0.00621 0.00247 -0.00373 2.32914 R15 2.52470 0.01500 0.01400 0.01171 0.02571 2.55041 R16 2.05049 0.00282 0.00034 0.00435 0.00469 2.05518 R17 2.76815 0.00965 0.02191 0.00318 0.02509 2.79324 R18 2.05707 0.00040 0.00029 -0.00002 0.00027 2.05735 R19 2.31427 -0.00681 -0.01135 0.00498 -0.00637 2.30790 R20 2.10281 0.00040 -0.00044 -0.00014 -0.00058 2.10223 A1 2.08501 0.00048 0.00066 -0.00069 0.00000 2.08502 A2 2.10292 0.00017 0.00249 -0.00103 0.00146 2.10437 A3 2.09523 -0.00065 -0.00314 0.00171 -0.00143 2.09379 A4 2.09826 0.00028 0.00133 0.00045 0.00181 2.10007 A5 2.10075 -0.00058 -0.00189 -0.00097 -0.00288 2.09787 A6 2.08417 0.00029 0.00056 0.00052 0.00105 2.08523 A7 2.12466 -0.00080 -0.00113 0.00090 -0.00025 2.12441 A8 2.09132 0.00089 0.00301 -0.00257 0.00025 2.09157 A9 2.06689 -0.00007 -0.00172 0.00222 0.00030 2.06719 A10 2.04539 -0.00287 -0.00900 -0.00031 -0.00920 2.03620 A11 2.06329 0.00337 0.00736 0.01308 0.02031 2.08360 A12 2.16938 -0.00044 0.00387 -0.01173 -0.00805 2.16133 A13 2.12526 0.00256 0.01071 -0.00304 0.00757 2.13283 A14 2.12769 -0.00962 -0.01847 -0.00100 -0.01983 2.10786 A15 2.02943 0.00709 0.00792 0.00551 0.01307 2.04249 A16 2.08746 0.00035 -0.00242 0.00257 0.00023 2.08769 A17 2.12865 -0.00110 -0.00216 -0.00074 -0.00294 2.12571 A18 2.06707 0.00075 0.00454 -0.00178 0.00271 2.06979 A19 2.03512 0.00648 0.01714 0.00756 0.01852 2.05364 A20 2.03525 0.00992 0.01935 -0.00253 0.01064 2.04589 A21 2.20859 -0.01519 -0.03411 0.01005 -0.03027 2.17832 A22 2.20585 0.00275 -0.01581 0.04978 0.03397 2.23982 A23 2.01492 -0.00024 0.01331 -0.02755 -0.01424 2.00068 A24 2.06050 -0.00252 0.00271 -0.02232 -0.01961 2.04090 A25 2.21403 -0.00157 -0.01625 0.03673 0.02048 2.23451 A26 2.05459 0.00134 0.01294 -0.01761 -0.00468 2.04991 A27 2.01209 0.00029 0.00470 -0.01884 -0.01414 1.99794 A28 2.17025 0.00893 0.01050 0.01078 0.03304 2.20329 A29 1.94068 0.01059 0.03633 -0.00205 0.04604 1.98672 A30 2.10124 -0.00652 -0.00427 -0.01565 -0.00817 2.09307 D1 -0.01025 0.00026 0.01181 -0.00244 0.00932 -0.00094 D2 3.13292 0.00035 0.01151 0.00219 0.01364 -3.13663 D3 3.13937 -0.00002 0.00118 0.00072 0.00196 3.14133 D4 -0.00064 0.00007 0.00087 0.00535 0.00628 0.00564 D5 -0.00670 -0.00001 -0.00659 0.00418 -0.00231 -0.00901 D6 3.13042 0.00001 -0.01228 0.01772 0.00561 3.13603 D7 3.12690 0.00027 0.00398 0.00103 0.00502 3.13192 D8 -0.01917 0.00030 -0.00171 0.01456 0.01294 -0.00624 D9 0.00918 -0.00022 -0.00235 -0.00590 -0.00829 0.00089 D10 3.12364 0.00057 0.00725 0.01822 0.02551 -3.13404 D11 -3.13398 -0.00030 -0.00205 -0.01049 -0.01258 3.13663 D12 -0.01951 0.00049 0.00755 0.01363 0.02122 0.00170 D13 0.00872 -0.00010 -0.01182 0.01194 0.00008 0.00880 D14 3.04645 0.00052 0.01571 0.02164 0.03768 3.08413 D15 -3.10611 -0.00090 -0.02133 -0.01178 -0.03326 -3.13937 D16 -0.06838 -0.00028 0.00620 -0.00208 0.00434 -0.06404 D17 -0.02612 0.00032 0.01709 -0.01004 0.00700 -0.01912 D18 -3.12301 -0.00075 0.01228 -0.05088 -0.03838 3.12180 D19 -3.05690 -0.00057 -0.01239 -0.02206 -0.03429 -3.09119 D20 0.12940 -0.00164 -0.01720 -0.06291 -0.07967 0.04973 D21 1.19993 -0.00183 -0.01719 -0.24084 -0.25808 0.94186 D22 -1.87356 -0.00146 -0.02135 -0.23794 -0.25933 -2.13289 D23 -2.05352 -0.00130 0.01195 -0.22950 -0.21751 -2.27104 D24 1.15617 -0.00092 0.00779 -0.22660 -0.21876 0.93740 D25 0.02547 -0.00023 -0.00810 0.00221 -0.00587 0.01960 D26 -3.11181 -0.00025 -0.00257 -0.01085 -0.01352 -3.12532 D27 3.12474 0.00039 -0.00411 0.04073 0.03710 -3.12134 D28 -0.01254 0.00036 0.00142 0.02767 0.02946 0.01692 D29 -0.10944 -0.00594 -0.03889 -0.06954 -0.10819 -0.21763 D30 2.94001 0.00639 -0.00516 0.09493 0.08938 3.02939 D31 3.07454 -0.00687 -0.04354 -0.10807 -0.15122 2.92332 D32 -0.15920 0.00545 -0.00981 0.05640 0.04635 -0.11285 D33 0.20496 -0.00303 -0.04720 -0.00516 -0.05236 0.15260 D34 -3.01620 -0.00210 -0.01738 -0.00182 -0.01921 -3.03541 D35 -3.00632 -0.00332 -0.04263 -0.00821 -0.05084 -3.05716 D36 0.05571 -0.00240 -0.01281 -0.00487 -0.01769 0.03803 D37 -0.15285 0.01677 0.28994 -0.12139 0.16863 0.01578 D38 -2.89725 -0.01637 -0.14513 -0.09893 -0.24413 -3.14139 D39 3.06664 0.01582 0.26056 -0.12464 0.13599 -3.08056 D40 0.32223 -0.01732 -0.17451 -0.10218 -0.27677 0.04546 Item Value Threshold Converged? Maximum Force 0.021961 0.000450 NO RMS Force 0.005894 0.000300 NO Maximum Displacement 0.711119 0.001800 NO RMS Displacement 0.183976 0.001200 NO Predicted change in Energy=-3.946744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031570 0.083162 -0.179721 2 6 0 -0.067184 0.270836 1.201519 3 6 0 1.078209 0.279052 1.993707 4 6 0 2.358121 0.102708 1.443088 5 6 0 2.427111 -0.072087 0.047439 6 6 0 1.284170 -0.094483 -0.758293 7 1 0 1.403919 -0.247844 -1.822622 8 7 0 3.726589 -0.239911 -0.628386 9 8 0 4.763977 0.014812 0.031383 10 8 0 3.706015 -0.509162 -1.830968 11 6 0 3.547252 0.193734 2.323220 12 6 0 3.799167 -0.484262 3.462661 13 6 0 3.041001 -1.616718 4.034994 14 8 0 2.051128 -2.141846 3.549256 15 1 0 3.459682 -2.000189 4.991659 16 1 0 4.687888 -0.205644 4.026416 17 1 0 4.272389 0.948862 2.028717 18 1 0 0.991800 0.418386 3.066213 19 1 0 -1.039651 0.406090 1.666462 20 1 0 -0.858767 0.075803 -0.801074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397425 0.000000 3 C 2.420251 1.392679 0.000000 4 C 2.836676 2.443099 1.404441 0.000000 5 C 2.411290 2.769658 2.393908 1.408244 0.000000 6 C 1.391154 2.408418 2.784861 2.457302 1.398578 7 H 2.166109 3.402734 3.866274 3.420271 2.138911 8 N 3.736153 4.242892 3.762793 2.506212 1.474296 9 O 4.737606 4.977438 4.183949 2.790838 2.338536 10 O 4.071732 4.903203 4.706886 3.593138 2.314096 11 C 4.317055 3.785276 2.492396 1.482211 2.550403 12 C 5.271025 4.542203 3.184979 2.549474 3.703534 13 C 5.450696 4.610017 3.407837 3.184450 4.320109 14 O 4.789003 3.977456 3.037606 3.093253 4.085094 15 H 6.544881 5.653451 4.455791 4.269422 5.406394 16 H 6.281424 5.551377 4.170926 3.492345 4.578341 17 H 4.859134 4.469438 3.263842 2.173329 2.893588 18 H 3.401544 2.149489 1.084965 2.144999 3.378413 19 H 2.158747 1.086351 2.146756 3.418596 3.855947 20 H 1.085741 2.162179 3.406462 3.922417 3.396886 6 7 8 9 10 6 C 0.000000 7 H 1.081969 0.000000 8 N 2.450191 2.611716 0.000000 9 O 3.569956 3.846597 1.255528 0.000000 10 O 2.681030 2.316895 1.232527 2.205035 0.000000 11 C 3.834101 4.687950 2.988676 2.600951 4.216223 12 C 4.928852 5.807523 4.098980 3.599111 5.294506 13 C 5.327218 6.234221 4.910472 4.653970 6.006532 14 O 4.830621 5.732643 4.886432 4.938234 5.860982 15 H 6.436343 7.330164 5.895314 5.510514 6.987996 16 H 5.872911 6.708015 4.753151 4.001834 5.946859 17 H 4.217279 4.949044 2.961633 2.259082 4.164586 18 H 3.869801 4.951203 4.643543 4.858229 5.675358 19 H 3.395608 4.309567 5.329230 6.042241 5.965823 20 H 2.150117 2.503608 4.599455 5.684360 4.715940 11 12 13 14 15 11 C 0.000000 12 C 1.349617 0.000000 13 C 2.542479 1.478120 0.000000 14 O 3.032571 2.410545 1.221290 0.000000 15 H 3.455653 2.179707 1.112453 2.021043 0.000000 16 H 2.088403 1.088702 2.168741 3.305913 2.379196 17 H 1.087553 2.081820 3.481905 4.098599 4.258688 18 H 2.670739 2.975442 3.046212 2.812524 3.955665 19 H 4.638547 5.237674 5.133559 4.426038 6.090248 20 H 5.402604 6.339516 6.438973 5.684262 7.517613 16 17 18 19 20 16 H 0.000000 17 H 2.344424 0.000000 18 H 3.869427 3.481389 0.000000 19 H 6.224814 5.351972 2.467033 0.000000 20 H 7.358617 5.924416 4.300915 2.496105 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530032 2.355586 0.083228 2 6 0 -0.232783 2.581896 -0.384453 3 6 0 0.611461 1.509767 -0.662569 4 6 0 0.197527 0.179195 -0.487382 5 6 0 -1.118512 -0.017792 -0.026527 6 6 0 -1.972679 1.049748 0.268051 7 1 0 -2.967525 0.831342 0.633067 8 7 0 -1.654932 -1.377578 0.165269 9 8 0 -1.000594 -2.335474 -0.314968 10 8 0 -2.768185 -1.476379 0.684912 11 6 0 1.112128 -0.923110 -0.868666 12 6 0 2.386254 -1.128131 -0.473655 13 6 0 3.141738 -0.409188 0.573820 14 8 0 2.719096 0.496318 1.275947 15 1 0 4.184366 -0.773772 0.706323 16 1 0 2.932182 -1.944496 -0.943530 17 1 0 0.707534 -1.613531 -1.605141 18 1 0 1.619513 1.694698 -1.018633 19 1 0 0.126800 3.596809 -0.528706 20 1 0 -2.191489 3.188441 0.301544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0795227 0.7176368 0.4874387 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 741.1848470859 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 Lowest energy guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994662 0.041562 -0.017018 0.092903 Ang= 11.85 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996334 0.035717 -0.013571 0.076536 Ang= 9.81 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) = -627.457759865 A.U. after 15 cycles NFock= 15 Conv=0.86D-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 0.001903321 -0.000061022 -0.000022634 2 6 0.000991488 0.000172794 0.000471569 3 6 -0.001145686 -0.001269064 0.000349699 4 6 0.001074226 -0.001909688 0.001861187 5 6 0.001158048 -0.001985898 0.000888714 6 6 0.000629420 -0.000036092 0.001005904 7 1 -0.000246136 -0.000116946 -0.000353191 8 7 0.010080020 0.016708064 0.004793894 9 8 -0.018950105 -0.012172918 -0.017429066 10 8 0.005980863 -0.002798028 0.008289539 11 6 -0.000095809 0.004754701 0.000742910 12 6 -0.000866276 -0.000237184 0.001020252 13 6 -0.003707934 -0.002558060 -0.003176856 14 8 0.003440226 0.002590489 0.001978261 15 1 0.000191153 0.000424259 -0.000484705 16 1 0.000155113 -0.000181875 -0.000466279 17 1 -0.001285483 -0.001156930 0.001467942 18 1 0.000216717 -0.000162883 -0.000734931 19 1 0.000201638 0.000164792 -0.000111356 20 1 0.000275196 -0.000168513 -0.000090854 ------------------------------------------------------------------- Cartesian Forces: Max 0.018950105 RMS 0.004891346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027285699 RMS 0.003786457 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 7 8 10 DE= -4.17D-04 DEPred=-3.95D-03 R= 1.06D-01 Trust test= 1.06D-01 RLast= 6.01D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 0 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00238 0.00537 0.01291 0.01368 Eigenvalues --- 0.01746 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01771 0.01794 0.01808 0.01985 0.03472 Eigenvalues --- 0.06194 0.09469 0.15858 0.15945 0.15969 Eigenvalues --- 0.16002 0.16004 0.16054 0.16153 0.20095 Eigenvalues --- 0.21337 0.21690 0.22005 0.22518 0.24236 Eigenvalues --- 0.24632 0.25133 0.26579 0.28218 0.29427 Eigenvalues --- 0.32050 0.34482 0.34709 0.34784 0.34801 Eigenvalues --- 0.34813 0.34816 0.34883 0.37411 0.37909 Eigenvalues --- 0.41002 0.41680 0.41823 0.42208 0.60214 Eigenvalues --- 0.62435 0.64231 0.75600 1.00395 RFO step: Lambda=-1.37328637D-03 EMin= 1.83347552D-03 Quartic linear search produced a step of -0.46731. Iteration 1 RMS(Cart)= 0.14316652 RMS(Int)= 0.00555660 Iteration 2 RMS(Cart)= 0.01181406 RMS(Int)= 0.00029465 Iteration 3 RMS(Cart)= 0.00005361 RMS(Int)= 0.00029287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64075 -0.00081 -0.00027 0.00057 0.00030 2.64105 R2 2.62890 -0.00221 -0.00125 0.00020 -0.00105 2.62784 R3 2.05175 -0.00017 -0.00021 0.00003 -0.00019 2.05157 R4 2.63178 -0.00182 -0.00098 -0.00176 -0.00274 2.62904 R5 2.05291 -0.00021 -0.00027 0.00012 -0.00015 2.05275 R6 2.65401 -0.00024 -0.00028 -0.00278 -0.00305 2.65095 R7 2.05029 -0.00076 0.00002 0.00105 0.00107 2.05136 R8 2.66119 0.00382 -0.00214 0.00107 -0.00106 2.66013 R9 2.80097 -0.00088 0.00127 -0.01003 -0.00875 2.79222 R10 2.64293 -0.00176 -0.00420 0.00376 -0.00045 2.64248 R11 2.78602 -0.00075 -0.00418 0.00222 -0.00196 2.78406 R12 2.04462 0.00034 0.00108 -0.00153 -0.00045 2.04417 R13 2.37260 -0.02729 -0.02951 -0.01054 -0.04005 2.33255 R14 2.32914 -0.00758 -0.00212 -0.00139 -0.00351 2.32563 R15 2.55041 -0.00112 -0.00330 -0.00553 -0.00883 2.54158 R16 2.05518 -0.00206 -0.00198 0.00160 -0.00038 2.05480 R17 2.79324 -0.00096 0.00191 -0.00840 -0.00649 2.78675 R18 2.05735 -0.00016 0.00005 -0.00118 -0.00113 2.05622 R19 2.30790 -0.00469 -0.00409 0.00415 0.00006 2.30796 R20 2.10223 -0.00049 -0.00000 -0.00038 -0.00039 2.10185 A1 2.08502 0.00063 0.00041 0.00096 0.00137 2.08638 A2 2.10437 -0.00005 0.00087 -0.00188 -0.00100 2.10337 A3 2.09379 -0.00058 -0.00129 0.00092 -0.00036 2.09343 A4 2.10007 -0.00000 -0.00002 -0.00031 -0.00032 2.09974 A5 2.09787 0.00000 0.00017 -0.00034 -0.00017 2.09770 A6 2.08523 0.00000 -0.00015 0.00064 0.00049 2.08572 A7 2.12441 0.00052 -0.00058 -0.00120 -0.00175 2.12266 A8 2.09157 -0.00009 0.00176 0.00064 0.00243 2.09399 A9 2.06719 -0.00042 -0.00121 0.00052 -0.00066 2.06653 A10 2.03620 -0.00099 -0.00131 0.00529 0.00395 2.04015 A11 2.08360 -0.00426 -0.00491 -0.00848 -0.01341 2.07019 A12 2.16133 0.00525 0.00617 0.00240 0.00853 2.16987 A13 2.13283 -0.00082 0.00313 -0.00566 -0.00248 2.13035 A14 2.10786 0.00666 -0.00223 0.00425 0.00209 2.10995 A15 2.04249 -0.00584 -0.00118 0.00140 0.00029 2.04279 A16 2.08769 0.00066 -0.00161 0.00089 -0.00073 2.08696 A17 2.12571 -0.00061 0.00003 0.00030 0.00035 2.12606 A18 2.06979 -0.00005 0.00156 -0.00120 0.00038 2.07017 A19 2.05364 0.00537 0.00201 0.00028 0.00282 2.05646 A20 2.04589 0.00483 0.00707 0.00507 0.01266 2.05855 A21 2.17832 -0.00899 -0.00708 -0.00375 -0.01031 2.16802 A22 2.23982 -0.00359 -0.02571 0.00132 -0.02440 2.21542 A23 2.00068 0.00252 0.01494 -0.00226 0.01268 2.01336 A24 2.04090 0.00109 0.01085 0.00108 0.01193 2.05282 A25 2.23451 -0.00217 -0.01968 -0.00775 -0.02747 2.20704 A26 2.04991 0.00084 0.01024 0.00088 0.01107 2.06098 A27 1.99794 0.00131 0.00954 0.00615 0.01564 2.01359 A28 2.20329 -0.00009 -0.00890 0.00944 0.00204 2.20533 A29 1.98672 -0.00043 0.00109 -0.00332 -0.00072 1.98600 A30 2.09307 0.00052 0.00116 -0.00441 -0.00174 2.09133 D1 -0.00094 0.00011 0.00300 -0.00595 -0.00296 -0.00390 D2 -3.13663 0.00011 0.00079 -0.00308 -0.00230 -3.13893 D3 3.14133 -0.00020 -0.00018 -0.00385 -0.00402 3.13731 D4 0.00564 -0.00019 -0.00239 -0.00098 -0.00336 0.00228 D5 -0.00901 -0.00025 -0.00302 0.00458 0.00157 -0.00743 D6 3.13603 -0.00051 -0.01026 0.00758 -0.00266 3.13337 D7 3.13192 0.00005 0.00013 0.00249 0.00263 3.13454 D8 -0.00624 -0.00021 -0.00711 0.00549 -0.00161 -0.00784 D9 0.00089 0.00035 0.00241 0.00279 0.00519 0.00609 D10 -3.13404 -0.00007 -0.00741 0.00816 0.00076 -3.13327 D11 3.13663 0.00035 0.00461 -0.00006 0.00454 3.14117 D12 0.00170 -0.00008 -0.00521 0.00531 0.00011 0.00181 D13 0.00880 -0.00066 -0.00740 0.00168 -0.00573 0.00307 D14 3.08413 -0.00043 -0.00783 -0.01099 -0.01876 3.06537 D15 -3.13937 -0.00024 0.00227 -0.00361 -0.00136 -3.14073 D16 -0.06404 -0.00001 0.00183 -0.01628 -0.01439 -0.07843 D17 -0.01912 0.00054 0.00736 -0.00299 0.00437 -0.01474 D18 3.12180 0.00147 0.02558 -0.00484 0.02071 -3.14068 D19 -3.09119 0.00071 0.00831 0.01075 0.01915 -3.07204 D20 0.04973 0.00164 0.02653 0.00890 0.03549 0.08521 D21 0.94186 0.00088 0.10990 0.09600 0.20589 1.14774 D22 -2.13289 0.00057 0.10790 0.09345 0.20133 -1.93156 D23 -2.27104 0.00084 0.10908 0.08244 0.19154 -2.07950 D24 0.93740 0.00053 0.10708 0.07988 0.18698 1.12439 D25 0.01960 -0.00009 -0.00230 -0.00014 -0.00244 0.01716 D26 -3.12532 0.00016 0.00472 -0.00304 0.00166 -3.12366 D27 -3.12134 -0.00099 -0.01990 0.00164 -0.01818 -3.13952 D28 0.01692 -0.00074 -0.01288 -0.00126 -0.01408 0.00284 D29 -0.21763 0.00578 0.02636 0.11909 0.14540 -0.07223 D30 3.02939 -0.00552 -0.04498 0.10355 0.05853 3.08792 D31 2.92332 0.00667 0.04357 0.11732 0.16094 3.08426 D32 -0.11285 -0.00464 -0.02777 0.10179 0.07407 -0.03877 D33 0.15260 -0.00022 -0.00490 -0.00578 -0.01069 0.14191 D34 -3.03541 -0.00070 -0.00184 -0.02579 -0.02762 -3.06302 D35 -3.05716 0.00015 -0.00277 -0.00328 -0.00606 -3.06321 D36 0.03803 -0.00034 0.00029 -0.02329 -0.02299 0.01504 D37 0.01578 -0.00083 0.10161 -0.19047 -0.08888 -0.07310 D38 -3.14139 -0.00033 0.02377 -0.06196 -0.03817 3.10363 D39 -3.08056 -0.00035 0.09859 -0.17086 -0.07229 3.13034 D40 0.04546 0.00016 0.02075 -0.04235 -0.02158 0.02388 Item Value Threshold Converged? Maximum Force 0.027286 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.467377 0.001800 NO RMS Displacement 0.145915 0.001200 NO Predicted change in Energy=-1.939534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031207 0.073464 -0.168210 2 6 0 -0.084724 0.340803 1.198660 3 6 0 1.048511 0.381346 2.004673 4 6 0 2.331800 0.165567 1.480722 5 6 0 2.420783 -0.090454 0.099381 6 6 0 1.288643 -0.147505 -0.719376 7 1 0 1.420203 -0.364842 -1.770847 8 7 0 3.724728 -0.330587 -0.542926 9 8 0 4.738414 -0.222717 0.153050 10 8 0 3.734831 -0.605963 -1.742347 11 6 0 3.496917 0.320241 2.376164 12 6 0 3.803695 -0.440532 3.441991 13 6 0 3.135908 -1.691406 3.847040 14 8 0 2.155557 -2.192699 3.318604 15 1 0 3.586188 -2.170163 4.744334 16 1 0 4.660398 -0.152134 4.047677 17 1 0 4.133014 1.177403 2.168830 18 1 0 0.951546 0.581816 3.067117 19 1 0 -1.062010 0.512555 1.640698 20 1 0 -0.851225 0.037105 -0.799567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397586 0.000000 3 C 2.418908 1.391230 0.000000 4 C 2.831994 2.439233 1.402825 0.000000 5 C 2.410092 2.769830 2.394965 1.407681 0.000000 6 C 1.390595 2.409034 2.785280 2.454917 1.398341 7 H 2.165610 3.403045 3.866459 3.418339 2.138739 8 N 3.734403 4.242147 3.762877 2.506305 1.473260 9 O 4.727444 4.967244 4.172383 2.775836 2.322023 10 O 4.081219 4.912727 4.715002 3.598878 2.320438 11 C 4.306493 3.770290 2.477182 1.477578 2.551563 12 C 5.246848 4.556624 3.214406 2.525947 3.634287 13 C 5.373655 4.638562 3.471001 3.113584 4.137560 14 O 4.669714 3.991447 3.094782 2.995045 3.853982 15 H 6.465666 5.687913 4.522803 4.204794 5.221010 16 H 6.265302 5.556624 4.183802 3.480311 4.539683 17 H 4.848222 4.407997 3.189798 2.177538 2.970154 18 H 3.401880 2.150133 1.085531 2.143599 3.379062 19 H 2.158721 1.086271 2.145692 3.415252 3.856050 20 H 1.085643 2.161636 3.404594 3.917636 3.395647 6 7 8 9 10 6 C 0.000000 7 H 1.081728 0.000000 8 N 2.449319 2.611475 0.000000 9 O 3.559172 3.838243 1.234333 0.000000 10 O 2.690815 2.327328 1.230668 2.178667 0.000000 11 C 3.831139 4.688260 2.999427 2.603527 4.228071 12 C 4.871173 5.732404 3.987216 3.426117 5.187434 13 C 5.162187 6.021966 4.633611 4.286098 5.725220 14 O 4.608648 5.457501 4.565214 4.535716 5.533992 15 H 6.262746 7.099173 5.599853 5.118599 6.674268 16 H 5.838968 6.663283 4.688386 3.896048 5.881073 17 H 4.264687 5.025825 3.129593 2.527887 4.316972 18 H 3.870797 4.951939 4.642783 4.845558 5.682292 19 H 3.395762 4.309274 5.328411 6.033129 5.975430 20 H 2.149314 2.502865 4.597870 5.676184 4.725916 11 12 13 14 15 11 C 0.000000 12 C 1.344945 0.000000 13 C 2.518041 1.474683 0.000000 14 O 3.000385 2.408667 1.221322 0.000000 15 H 3.437777 2.176013 1.112249 2.019882 0.000000 16 H 2.090642 1.088103 2.175703 3.312052 2.389916 17 H 1.087351 2.084970 3.469967 4.073070 4.258924 18 H 2.650425 3.052946 3.247653 3.034933 4.162665 19 H 4.621874 5.275237 5.229523 4.526202 6.199620 20 H 5.391825 6.315634 6.362070 5.565258 7.436229 16 17 18 19 20 16 H 0.000000 17 H 2.361328 0.000000 18 H 3.905863 3.359075 0.000000 19 H 6.243503 5.263955 2.468578 0.000000 20 H 7.342315 5.912216 4.300923 2.495070 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758485 2.190850 0.168835 2 6 0 -0.517458 2.595059 -0.330875 3 6 0 0.439892 1.648734 -0.682261 4 6 0 0.195154 0.273168 -0.556409 5 6 0 -1.066698 -0.106339 -0.061161 6 6 0 -2.032669 0.834726 0.308505 7 1 0 -2.977792 0.481209 0.698253 8 7 0 -1.416867 -1.527391 0.107626 9 8 0 -0.599654 -2.371152 -0.271598 10 8 0 -2.512606 -1.796983 0.598767 11 6 0 1.219980 -0.675035 -1.040020 12 6 0 2.457885 -0.849465 -0.543994 13 6 0 2.999391 -0.251798 0.690615 14 8 0 2.431855 0.550221 1.416078 15 1 0 4.039656 -0.568945 0.923773 16 1 0 3.123919 -1.538414 -1.059470 17 1 0 0.946404 -1.245226 -1.924537 18 1 0 1.404916 1.968834 -1.062582 19 1 0 -0.291197 3.651677 -0.442004 20 1 0 -2.506542 2.926517 0.447808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0428604 0.7644676 0.5139546 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 746.3856174487 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998359 -0.022138 0.008936 -0.052048 Ang= -6.57 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) = -627.459128401 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.001184668 0.000151424 -0.000091509 2 6 -0.000134028 -0.000228464 -0.000400040 3 6 -0.001011620 -0.000376169 0.000558365 4 6 -0.001074401 -0.000629807 -0.002798682 5 6 -0.002094504 0.000084765 -0.000673364 6 6 0.000448183 0.000222607 0.001448794 7 1 -0.000037810 -0.000136844 -0.000624087 8 7 -0.000941022 0.001995371 0.000740480 9 8 -0.001035810 -0.000388558 -0.000948407 10 8 0.000545569 -0.000344747 0.001723815 11 6 0.002321253 0.000937512 -0.000615533 12 6 0.001395377 -0.000507956 0.001117101 13 6 -0.007022281 -0.001120233 0.002799241 14 8 0.004865686 0.001903884 0.000219666 15 1 0.001134903 -0.000652569 -0.001227620 16 1 0.000136068 -0.000427957 -0.000017202 17 1 0.000838976 -0.000120532 -0.000435923 18 1 0.000250054 -0.000180907 -0.000563086 19 1 0.000053136 -0.000034224 -0.000105547 20 1 0.000177603 -0.000146596 -0.000106460 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022281 RMS 0.001481732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004781980 RMS 0.001083868 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 9 8 10 11 DE= -1.37D-03 DEPred=-1.94D-03 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 6.0000D-01 1.4536D+00 Trust test= 7.06D-01 RLast= 4.85D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00261 0.00617 0.01308 0.01371 Eigenvalues --- 0.01730 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01770 0.01795 0.01810 0.02056 0.03366 Eigenvalues --- 0.06667 0.09217 0.15845 0.15946 0.15985 Eigenvalues --- 0.16000 0.16003 0.16071 0.16267 0.20588 Eigenvalues --- 0.21303 0.21741 0.22011 0.22564 0.24221 Eigenvalues --- 0.24482 0.25120 0.26598 0.28431 0.30017 Eigenvalues --- 0.33749 0.34445 0.34702 0.34789 0.34799 Eigenvalues --- 0.34813 0.34818 0.34990 0.37613 0.38368 Eigenvalues --- 0.41118 0.41694 0.41827 0.42352 0.60811 Eigenvalues --- 0.62233 0.64729 0.75533 0.95667 RFO step: Lambda=-5.12914143D-04 EMin= 2.34092895D-03 Quartic linear search produced a step of -0.21653. Iteration 1 RMS(Cart)= 0.06834967 RMS(Int)= 0.00114403 Iteration 2 RMS(Cart)= 0.00229198 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00004102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64105 -0.00013 -0.00007 0.00018 0.00011 2.64117 R2 2.62784 -0.00143 0.00023 -0.00230 -0.00207 2.62577 R3 2.05157 -0.00008 0.00004 -0.00003 0.00001 2.05158 R4 2.62904 0.00035 0.00059 0.00061 0.00120 2.63024 R5 2.05275 -0.00010 0.00003 -0.00017 -0.00014 2.05261 R6 2.65095 0.00057 0.00066 0.00301 0.00367 2.65462 R7 2.05136 -0.00061 -0.00023 -0.00207 -0.00230 2.04906 R8 2.66013 -0.00168 0.00023 0.00049 0.00073 2.66086 R9 2.79222 0.00401 0.00190 0.01070 0.01259 2.80481 R10 2.64248 -0.00179 0.00010 -0.00363 -0.00353 2.63895 R11 2.78406 -0.00213 0.00042 -0.00202 -0.00159 2.78247 R12 2.04417 0.00063 0.00010 0.00195 0.00205 2.04622 R13 2.33255 -0.00142 0.00867 -0.00694 0.00173 2.33428 R14 2.32563 -0.00160 0.00076 -0.00072 0.00004 2.32567 R15 2.54158 0.00286 0.00191 0.00495 0.00686 2.54843 R16 2.05480 0.00048 0.00008 -0.00138 -0.00130 2.05350 R17 2.78675 0.00084 0.00141 0.00437 0.00577 2.79252 R18 2.05622 -0.00002 0.00024 -0.00018 0.00006 2.05628 R19 2.30796 -0.00478 -0.00001 -0.00500 -0.00501 2.30295 R20 2.10185 -0.00025 0.00008 -0.00083 -0.00075 2.10110 A1 2.08638 0.00006 -0.00030 -0.00000 -0.00030 2.08608 A2 2.10337 0.00019 0.00022 0.00114 0.00136 2.10473 A3 2.09343 -0.00025 0.00008 -0.00114 -0.00106 2.09237 A4 2.09974 -0.00003 0.00007 0.00027 0.00034 2.10008 A5 2.09770 -0.00006 0.00004 -0.00028 -0.00024 2.09746 A6 2.08572 0.00009 -0.00011 0.00001 -0.00010 2.08562 A7 2.12266 -0.00041 0.00038 0.00050 0.00087 2.12354 A8 2.09399 0.00041 -0.00053 -0.00029 -0.00083 2.09316 A9 2.06653 -0.00001 0.00014 -0.00019 -0.00005 2.06647 A10 2.04015 -0.00095 -0.00086 -0.00456 -0.00540 2.03475 A11 2.07019 0.00183 0.00290 0.00415 0.00706 2.07725 A12 2.16987 -0.00087 -0.00185 0.00018 -0.00166 2.16820 A13 2.13035 0.00174 0.00054 0.00463 0.00516 2.13551 A14 2.10995 -0.00247 -0.00045 0.00035 -0.00012 2.10983 A15 2.04279 0.00073 -0.00006 -0.00518 -0.00525 2.03753 A16 2.08696 -0.00041 0.00016 -0.00087 -0.00071 2.08625 A17 2.12606 0.00009 -0.00008 -0.00001 -0.00009 2.12597 A18 2.07017 0.00032 -0.00008 0.00088 0.00080 2.07097 A19 2.05646 -0.00007 -0.00061 0.00549 0.00509 2.06155 A20 2.05855 0.00075 -0.00274 0.00205 -0.00048 2.05808 A21 2.16802 -0.00066 0.00223 -0.00690 -0.00445 2.16356 A22 2.21542 -0.00005 0.00528 0.00385 0.00913 2.22456 A23 2.01336 0.00025 -0.00274 0.00163 -0.00112 2.01224 A24 2.05282 -0.00020 -0.00258 -0.00544 -0.00802 2.04480 A25 2.20704 -0.00041 0.00595 0.00607 0.01202 2.21906 A26 2.06098 0.00051 -0.00240 -0.00282 -0.00522 2.05576 A27 2.01359 -0.00010 -0.00339 -0.00389 -0.00728 2.00630 A28 2.20533 -0.00158 -0.00044 -0.00364 -0.00414 2.20119 A29 1.98600 0.00061 0.00016 -0.00212 -0.00203 1.98397 A30 2.09133 0.00107 0.00038 0.00637 0.00668 2.09801 D1 -0.00390 0.00001 0.00064 -0.00090 -0.00025 -0.00415 D2 -3.13893 0.00002 0.00050 -0.00186 -0.00136 -3.14029 D3 3.13731 -0.00003 0.00087 -0.00373 -0.00286 3.13445 D4 0.00228 -0.00002 0.00073 -0.00469 -0.00396 -0.00169 D5 -0.00743 0.00000 -0.00034 -0.00153 -0.00187 -0.00930 D6 3.13337 0.00004 0.00058 -0.00519 -0.00461 3.12876 D7 3.13454 0.00005 -0.00057 0.00129 0.00072 3.13526 D8 -0.00784 0.00009 0.00035 -0.00237 -0.00203 -0.00987 D9 0.00609 -0.00007 -0.00112 0.00258 0.00145 0.00754 D10 -3.13327 0.00006 -0.00017 -0.00645 -0.00662 -3.13989 D11 3.14117 -0.00008 -0.00098 0.00353 0.00255 -3.13947 D12 0.00181 0.00006 -0.00002 -0.00550 -0.00553 -0.00372 D13 0.00307 0.00010 0.00124 -0.00174 -0.00049 0.00258 D14 3.06537 0.00018 0.00406 -0.00472 -0.00067 3.06470 D15 -3.14073 -0.00003 0.00029 0.00716 0.00746 -3.13326 D16 -0.07843 0.00005 0.00312 0.00418 0.00729 -0.07114 D17 -0.01474 -0.00011 -0.00095 -0.00080 -0.00175 -0.01650 D18 -3.14068 -0.00026 -0.00448 0.01465 0.01019 -3.13049 D19 -3.07204 -0.00033 -0.00415 0.00218 -0.00199 -3.07403 D20 0.08521 -0.00048 -0.00768 0.01763 0.00995 0.09517 D21 1.14774 -0.00114 -0.04458 -0.06229 -0.10687 1.04087 D22 -1.93156 -0.00116 -0.04359 -0.06278 -0.10637 -2.03793 D23 -2.07950 -0.00105 -0.04147 -0.06572 -0.10720 -2.18669 D24 1.12439 -0.00107 -0.04049 -0.06621 -0.10670 1.01769 D25 0.01716 0.00007 0.00053 0.00245 0.00299 0.02015 D26 -3.12366 0.00002 -0.00036 0.00600 0.00564 -3.11802 D27 -3.13952 0.00019 0.00394 -0.01239 -0.00845 3.13521 D28 0.00284 0.00014 0.00305 -0.00884 -0.00580 -0.00295 D29 -0.07223 0.00030 -0.03148 -0.01124 -0.04271 -0.11494 D30 3.08792 -0.00063 -0.01267 -0.04795 -0.06060 3.02732 D31 3.08426 0.00015 -0.03485 0.00337 -0.03149 3.05276 D32 -0.03877 -0.00078 -0.01604 -0.03333 -0.04939 -0.08816 D33 0.14191 -0.00042 0.00231 0.01243 0.01475 0.15666 D34 -3.06302 -0.00037 0.00598 -0.00067 0.00530 -3.05772 D35 -3.06321 -0.00038 0.00131 0.01316 0.01447 -3.04874 D36 0.01504 -0.00034 0.00498 0.00005 0.00503 0.02006 D37 -0.07310 0.00167 0.01925 0.02388 0.04313 -0.02997 D38 3.10363 -0.00165 0.00827 0.00327 0.01154 3.11517 D39 3.13034 0.00160 0.01565 0.03666 0.05230 -3.10054 D40 0.02388 -0.00171 0.00467 0.01605 0.02072 0.04460 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.234008 0.001800 NO RMS Displacement 0.068312 0.001200 NO Predicted change in Energy=-3.968487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032103 0.083956 -0.176549 2 6 0 -0.078217 0.301493 1.199648 3 6 0 1.059480 0.322932 2.001191 4 6 0 2.344077 0.138364 1.463500 5 6 0 2.421510 -0.066070 0.072508 6 6 0 1.287354 -0.106181 -0.741263 7 1 0 1.414712 -0.289197 -1.800871 8 7 0 3.719188 -0.283492 -0.588379 9 8 0 4.745164 -0.158782 0.088126 10 8 0 3.715112 -0.578164 -1.783266 11 6 0 3.523473 0.270418 2.354882 12 6 0 3.800473 -0.449956 3.460767 13 6 0 3.093300 -1.655481 3.940689 14 8 0 2.120956 -2.173178 3.419444 15 1 0 3.527670 -2.088294 4.868166 16 1 0 4.673958 -0.167143 4.044789 17 1 0 4.205036 1.079442 2.106301 18 1 0 0.966304 0.490672 3.068393 19 1 0 -1.054301 0.450164 1.652393 20 1 0 -0.852967 0.059795 -0.804799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397645 0.000000 3 C 2.419744 1.391864 0.000000 4 C 2.835126 2.442076 1.404765 0.000000 5 C 2.407031 2.766618 2.392961 1.408065 0.000000 6 C 1.389500 2.407928 2.785160 2.457121 1.396474 7 H 2.165473 3.403067 3.867372 3.420913 2.138452 8 N 3.728165 4.237869 3.761339 2.505814 1.472418 9 O 4.726723 4.971150 4.180446 2.783014 2.325555 10 O 4.072407 4.905193 4.710252 3.596476 2.319385 11 C 4.316547 3.782552 2.489803 1.484243 2.556713 12 C 5.264574 4.552095 3.200119 2.540923 3.678207 13 C 5.417399 4.626183 3.436887 3.148918 4.235605 14 O 4.731715 3.985957 3.060839 3.036236 3.966385 15 H 6.510515 5.671995 4.486147 4.236821 5.320837 16 H 6.279297 5.558562 4.181019 3.490664 4.567577 17 H 4.859605 4.446738 3.236955 2.182198 2.937597 18 H 3.401147 2.149191 1.084315 2.144310 3.376820 19 H 2.158568 1.086197 2.146140 3.417875 3.852765 20 H 1.085647 2.162513 3.405917 3.920770 3.392301 6 7 8 9 10 6 C 0.000000 7 H 1.082813 0.000000 8 N 2.443078 2.603993 0.000000 9 O 3.556276 3.831086 1.235248 0.000000 10 O 2.683756 2.318545 1.230692 2.176923 0.000000 11 C 3.837730 4.693648 3.001318 2.610541 4.228604 12 C 4.908259 5.779493 4.053382 3.514532 5.246295 13 C 5.251899 6.135952 4.773526 4.450956 5.857553 14 O 4.720047 5.594627 4.710404 4.694884 5.670414 15 H 6.357160 7.223392 5.750467 5.296611 6.823282 16 H 5.863369 6.693977 4.731952 3.957313 5.920689 17 H 4.245844 4.992502 3.058585 2.428573 4.256339 18 H 3.869469 4.951667 4.642164 4.856292 5.677760 19 H 3.394475 4.309028 5.324051 6.037511 5.967288 20 H 2.147687 2.501264 4.590129 5.673108 4.715054 11 12 13 14 15 11 C 0.000000 12 C 1.348573 0.000000 13 C 2.531585 1.477738 0.000000 14 O 3.011894 2.406653 1.218671 0.000000 15 H 3.446757 2.177003 1.111853 2.021100 0.000000 16 H 2.090660 1.088137 2.173584 3.306517 2.383851 17 H 1.086664 2.082620 3.475735 4.080106 4.256908 18 H 2.663968 3.011852 3.144994 2.924476 4.055964 19 H 4.634848 5.258257 5.183882 4.481813 6.146497 20 H 5.401960 6.333198 6.405845 5.628020 7.482432 16 17 18 19 20 16 H 0.000000 17 H 2.351934 0.000000 18 H 3.890087 3.429527 0.000000 19 H 6.238396 5.316262 2.467699 0.000000 20 H 7.356419 5.924320 4.300816 2.496140 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658699 2.269208 0.128716 2 6 0 -0.383534 2.594899 -0.341699 3 6 0 0.526266 1.590451 -0.658926 4 6 0 0.198705 0.230631 -0.528697 5 6 0 -1.097548 -0.063542 -0.064116 6 6 0 -2.014818 0.933920 0.273263 7 1 0 -2.988235 0.639907 0.645420 8 7 0 -1.536036 -1.456930 0.120852 9 8 0 -0.782864 -2.359489 -0.258564 10 8 0 -2.632782 -1.651229 0.644301 11 6 0 1.177182 -0.791707 -0.976343 12 6 0 2.435858 -0.974125 -0.527892 13 6 0 3.071888 -0.321720 0.635527 14 8 0 2.559126 0.513361 1.360008 15 1 0 4.115486 -0.657745 0.820475 16 1 0 3.047429 -1.724838 -1.024332 17 1 0 0.846546 -1.422972 -1.796722 18 1 0 1.514405 1.850439 -1.021869 19 1 0 -0.093577 3.635243 -0.457592 20 1 0 -2.369437 3.049247 0.383708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0606126 0.7415508 0.5013169 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 744.1257054042 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= 3.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999650 0.009668 -0.003902 0.024332 Ang= 3.03 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) = -627.459521191 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 0.000319040 0.000144811 0.000219550 2 6 0.000408963 -0.000153002 -0.000078756 3 6 0.000023063 -0.000227929 -0.000344781 4 6 0.000747420 0.000074437 0.000606792 5 6 0.000384564 -0.000249067 -0.000088608 6 6 -0.000203790 0.000121531 0.000079625 7 1 -0.000071372 0.000062597 0.000212475 8 7 0.001202098 -0.000868780 0.000512178 9 8 -0.002228015 -0.000087025 -0.001141989 10 8 0.000327955 0.000834708 0.001222808 11 6 -0.000798621 0.000464777 -0.000433280 12 6 0.000157389 -0.000320828 -0.000494703 13 6 -0.002079112 0.000983292 -0.000039967 14 8 0.001020500 0.000247679 0.000343602 15 1 0.000385323 -0.000555271 -0.000379804 16 1 0.000044057 0.000071718 0.000076756 17 1 0.000096473 -0.000170301 -0.000337274 18 1 0.000144425 -0.000319814 0.000061129 19 1 0.000062960 -0.000049230 -0.000024233 20 1 0.000056682 -0.000004301 0.000028479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228015 RMS 0.000601021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485357 RMS 0.000536509 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 11 12 DE= -3.93D-04 DEPred=-3.97D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.0091D+00 7.4532D-01 Trust test= 9.90D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 -1 0 1 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00290 0.00565 0.01308 0.01364 Eigenvalues --- 0.01721 0.01763 0.01764 0.01765 0.01765 Eigenvalues --- 0.01770 0.01793 0.01867 0.02101 0.03228 Eigenvalues --- 0.07161 0.09748 0.15857 0.15960 0.15988 Eigenvalues --- 0.15992 0.16008 0.16078 0.16516 0.20085 Eigenvalues --- 0.21036 0.21983 0.22049 0.22538 0.24232 Eigenvalues --- 0.24648 0.25134 0.26826 0.28822 0.30416 Eigenvalues --- 0.34433 0.34645 0.34709 0.34787 0.34812 Eigenvalues --- 0.34815 0.34863 0.36111 0.37835 0.39440 Eigenvalues --- 0.41371 0.41703 0.41818 0.43152 0.56452 Eigenvalues --- 0.61717 0.66259 0.75306 0.90631 RFO step: Lambda=-2.83541340D-04 EMin= 2.10788118D-03 Quartic linear search produced a step of 0.05315. Iteration 1 RMS(Cart)= 0.06418523 RMS(Int)= 0.00226050 Iteration 2 RMS(Cart)= 0.00264323 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00001396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64117 -0.00028 0.00001 -0.00024 -0.00023 2.64093 R2 2.62577 -0.00034 -0.00011 -0.00172 -0.00183 2.62395 R3 2.05158 -0.00006 0.00000 -0.00008 -0.00008 2.05149 R4 2.63024 -0.00048 0.00006 -0.00081 -0.00075 2.62949 R5 2.05261 -0.00007 -0.00001 -0.00021 -0.00021 2.05240 R6 2.65462 -0.00071 0.00019 0.00042 0.00061 2.65523 R7 2.04906 -0.00000 -0.00012 -0.00136 -0.00148 2.04758 R8 2.66086 -0.00075 0.00004 0.00040 0.00043 2.66129 R9 2.80481 -0.00163 0.00067 -0.00124 -0.00057 2.80424 R10 2.63895 -0.00024 -0.00019 -0.00078 -0.00097 2.63798 R11 2.78247 -0.00086 -0.00008 -0.00139 -0.00147 2.78100 R12 2.04622 -0.00023 0.00011 0.00007 0.00018 2.04640 R13 2.33428 -0.00249 0.00009 -0.00018 -0.00009 2.33419 R14 2.32567 -0.00139 0.00000 -0.00094 -0.00094 2.32473 R15 2.54843 -0.00073 0.00036 0.00266 0.00302 2.55145 R16 2.05350 0.00001 -0.00007 -0.00034 -0.00041 2.05309 R17 2.79252 -0.00025 0.00031 0.00003 0.00033 2.79285 R18 2.05628 0.00010 0.00000 -0.00017 -0.00017 2.05612 R19 2.30295 -0.00107 -0.00027 -0.00228 -0.00254 2.30041 R20 2.10110 0.00005 -0.00004 -0.00027 -0.00031 2.10078 A1 2.08608 0.00005 -0.00002 0.00034 0.00032 2.08640 A2 2.10473 -0.00002 0.00007 -0.00001 0.00006 2.10479 A3 2.09237 -0.00004 -0.00006 -0.00035 -0.00041 2.09196 A4 2.10008 0.00001 0.00002 0.00026 0.00027 2.10036 A5 2.09746 -0.00001 -0.00001 -0.00035 -0.00036 2.09710 A6 2.08562 -0.00001 -0.00001 0.00010 0.00010 2.08572 A7 2.12354 -0.00013 0.00005 0.00003 0.00007 2.12360 A8 2.09316 0.00024 -0.00004 0.00053 0.00049 2.09365 A9 2.06647 -0.00011 -0.00000 -0.00056 -0.00056 2.06592 A10 2.03475 0.00026 -0.00029 -0.00116 -0.00146 2.03329 A11 2.07725 0.00012 0.00038 0.00236 0.00274 2.07999 A12 2.16820 -0.00037 -0.00009 -0.00137 -0.00145 2.16675 A13 2.13551 0.00003 0.00027 0.00113 0.00139 2.13690 A14 2.10983 -0.00093 -0.00001 -0.00029 -0.00030 2.10953 A15 2.03753 0.00091 -0.00028 -0.00086 -0.00114 2.03640 A16 2.08625 -0.00022 -0.00004 -0.00046 -0.00051 2.08574 A17 2.12597 0.00006 -0.00000 0.00044 0.00044 2.12641 A18 2.07097 0.00016 0.00004 0.00001 0.00005 2.07102 A19 2.06155 -0.00070 0.00027 0.00164 0.00191 2.06346 A20 2.05808 0.00070 -0.00003 0.00073 0.00070 2.05878 A21 2.16356 0.00000 -0.00024 -0.00237 -0.00261 2.16095 A22 2.22456 -0.00133 0.00049 0.00671 0.00718 2.23173 A23 2.01224 0.00052 -0.00006 -0.00203 -0.00211 2.01013 A24 2.04480 0.00082 -0.00043 -0.00413 -0.00457 2.04023 A25 2.21906 -0.00106 0.00064 0.00595 0.00657 2.22563 A26 2.05576 0.00050 -0.00028 -0.00395 -0.00425 2.05151 A27 2.00630 0.00057 -0.00039 -0.00274 -0.00315 2.00316 A28 2.20119 -0.00000 -0.00022 0.00282 0.00254 2.20373 A29 1.98397 0.00015 -0.00011 -0.00420 -0.00437 1.97960 A30 2.09801 -0.00014 0.00036 0.00143 0.00172 2.09973 D1 -0.00415 0.00014 -0.00001 0.00569 0.00568 0.00153 D2 -3.14029 0.00011 -0.00007 0.00406 0.00399 -3.13630 D3 3.13445 0.00005 -0.00015 -0.00093 -0.00108 3.13337 D4 -0.00169 0.00002 -0.00021 -0.00256 -0.00277 -0.00446 D5 -0.00930 -0.00003 -0.00010 -0.00211 -0.00221 -0.01151 D6 3.12876 -0.00008 -0.00025 -0.00574 -0.00599 3.12276 D7 3.13526 0.00006 0.00004 0.00446 0.00450 3.13976 D8 -0.00987 0.00001 -0.00011 0.00082 0.00071 -0.00915 D9 0.00754 -0.00005 0.00008 -0.00044 -0.00036 0.00718 D10 -3.13989 0.00006 -0.00035 -0.00075 -0.00110 -3.14100 D11 -3.13947 -0.00002 0.00014 0.00118 0.00132 -3.13815 D12 -0.00372 0.00008 -0.00029 0.00087 0.00057 -0.00314 D13 0.00258 -0.00014 -0.00003 -0.00801 -0.00803 -0.00545 D14 3.06470 -0.00006 -0.00004 -0.01030 -0.01033 3.05437 D15 -3.13326 -0.00025 0.00040 -0.00770 -0.00730 -3.14056 D16 -0.07114 -0.00017 0.00039 -0.00999 -0.00960 -0.08074 D17 -0.01650 0.00025 -0.00009 0.01172 0.01162 -0.00487 D18 -3.13049 0.00009 0.00054 0.01317 0.01371 -3.11678 D19 -3.07403 0.00014 -0.00011 0.01395 0.01385 -3.06019 D20 0.09517 -0.00002 0.00053 0.01540 0.01593 0.11110 D21 1.04087 -0.00039 -0.00568 -0.06457 -0.07024 0.97063 D22 -2.03793 -0.00060 -0.00565 -0.07516 -0.08082 -2.11875 D23 -2.18669 -0.00027 -0.00570 -0.06701 -0.07271 -2.25940 D24 1.01769 -0.00049 -0.00567 -0.07761 -0.08329 0.93440 D25 0.02015 -0.00017 0.00016 -0.00687 -0.00671 0.01344 D26 -3.11802 -0.00012 0.00030 -0.00335 -0.00305 -3.12107 D27 3.13521 -0.00004 -0.00045 -0.00825 -0.00871 3.12651 D28 -0.00295 0.00001 -0.00031 -0.00473 -0.00504 -0.00800 D29 -0.11494 -0.00003 -0.00227 0.10026 0.09799 -0.01694 D30 3.02732 0.00062 -0.00322 0.10242 0.09920 3.12652 D31 3.05276 -0.00017 -0.00167 0.10160 0.09993 -3.13049 D32 -0.08816 0.00047 -0.00263 0.10376 0.10114 0.01297 D33 0.15666 -0.00052 0.00078 0.00100 0.00179 0.15845 D34 -3.05772 -0.00037 0.00028 -0.01208 -0.01179 -3.06951 D35 -3.04874 -0.00031 0.00077 0.01184 0.01261 -3.03614 D36 0.02006 -0.00016 0.00027 -0.00123 -0.00097 0.01909 D37 -0.02997 0.00034 0.00229 -0.05157 -0.04928 -0.07925 D38 3.11517 -0.00066 0.00061 -0.07045 -0.06984 3.04533 D39 -3.10054 0.00019 0.00278 -0.03876 -0.03598 -3.13651 D40 0.04460 -0.00081 0.00110 -0.05763 -0.05653 -0.01193 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.287263 0.001800 NO RMS Displacement 0.064186 0.001200 NO Predicted change in Energy=-1.534311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034388 0.089983 -0.185222 2 6 0 -0.074495 0.265924 1.196898 3 6 0 1.064294 0.272953 1.996454 4 6 0 2.349540 0.114278 1.451258 5 6 0 2.423074 -0.058779 0.055575 6 6 0 1.288234 -0.079984 -0.757068 7 1 0 1.414270 -0.236342 -1.821193 8 7 0 3.718067 -0.264582 -0.612529 9 8 0 4.740077 -0.263231 0.081168 10 8 0 3.718657 -0.426151 -1.832066 11 6 0 3.532378 0.242005 2.338201 12 6 0 3.795923 -0.442188 3.471950 13 6 0 3.066428 -1.610120 4.008610 14 8 0 2.052386 -2.100197 3.546632 15 1 0 3.542300 -2.051928 4.910940 16 1 0 4.686642 -0.164423 4.031697 17 1 0 4.242160 1.013755 2.053637 18 1 0 0.972611 0.409299 3.067458 19 1 0 -1.050646 0.394817 1.655255 20 1 0 -0.851903 0.076207 -0.811988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397522 0.000000 3 C 2.419483 1.391467 0.000000 4 C 2.835241 2.442057 1.405088 0.000000 5 C 2.405397 2.765122 2.392350 1.408293 0.000000 6 C 1.388534 2.407211 2.785067 2.457808 1.395959 7 H 2.164939 3.402582 3.867336 3.421491 2.138100 8 N 3.725292 4.235444 3.760086 2.505118 1.471640 9 O 4.726439 4.970408 4.179377 2.781066 2.326146 10 O 4.068455 4.903222 4.710833 3.598161 2.318768 11 C 4.315867 3.783209 2.491823 1.483942 2.555662 12 C 5.273259 4.545043 3.185955 2.546541 3.701802 13 C 5.447187 4.614181 3.406358 3.166627 4.295003 14 O 4.774510 3.955174 3.001869 3.063135 4.061069 15 H 6.547068 5.678710 4.476585 4.252590 5.366552 16 H 6.284155 5.557851 4.177908 3.492618 4.576511 17 H 4.855017 4.463940 3.263570 2.180350 2.907173 18 H 3.400316 2.148483 1.083533 2.143612 3.375556 19 H 2.158143 1.086083 2.145749 3.417833 3.851163 20 H 1.085604 2.162402 3.405564 3.920838 3.390628 6 7 8 9 10 6 C 0.000000 7 H 1.082909 0.000000 8 N 2.441119 2.601759 0.000000 9 O 3.556886 3.831539 1.235200 0.000000 10 O 2.680002 2.312216 1.230193 2.174926 0.000000 11 C 3.836737 4.692095 2.999653 2.609215 4.227559 12 C 4.929939 5.807926 4.089080 3.524324 5.304603 13 C 5.311778 6.213171 4.856957 4.476607 5.995054 14 O 4.815292 5.717928 4.841756 4.754742 5.874460 15 H 6.410593 7.290163 5.808115 5.287798 6.938471 16 H 5.872699 6.705961 4.745208 3.952126 5.948883 17 H 4.221613 4.957218 3.002875 2.401926 4.176850 18 H 3.868593 4.950840 4.640468 4.854279 5.678387 19 H 3.393391 4.308116 5.321492 6.036825 5.965035 20 H 2.146531 2.500344 4.586998 5.673022 4.709876 11 12 13 14 15 11 C 0.000000 12 C 1.350172 0.000000 13 C 2.537271 1.477914 0.000000 14 O 3.022680 2.407176 1.217326 0.000000 15 H 3.446913 2.174000 1.111687 2.020770 0.000000 16 H 2.089363 1.088049 2.171559 3.304818 2.375976 17 H 1.086447 2.080988 3.476922 4.089113 4.248811 18 H 2.666873 2.976531 3.057433 2.773643 4.007414 19 H 4.636148 5.243109 5.148626 4.408085 6.138501 20 H 5.401213 6.342172 6.437017 5.671790 7.522625 16 17 18 19 20 16 H 0.000000 17 H 2.344864 0.000000 18 H 3.879813 3.476083 0.000000 19 H 6.235119 5.343743 2.467406 0.000000 20 H 7.361703 5.919483 4.299988 2.495657 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593251 2.314919 0.112700 2 6 0 -0.295191 2.588326 -0.327022 3 6 0 0.580759 1.548170 -0.621925 4 6 0 0.196113 0.202376 -0.498800 5 6 0 -1.118844 -0.037245 -0.055226 6 6 0 -2.004167 0.996311 0.255690 7 1 0 -2.995439 0.742148 0.609913 8 7 0 -1.612213 -1.410242 0.137626 9 8 0 -0.848261 -2.346764 -0.117367 10 8 0 -2.764561 -1.557520 0.542321 11 6 0 1.135245 -0.861084 -0.933737 12 6 0 2.407255 -1.060522 -0.527316 13 6 0 3.114578 -0.384943 0.580619 14 8 0 2.680893 0.524944 1.263191 15 1 0 4.128288 -0.797925 0.774746 16 1 0 2.970537 -1.856771 -1.009552 17 1 0 0.755898 -1.525379 -1.705212 18 1 0 1.585984 1.767272 -0.961868 19 1 0 0.038256 3.616015 -0.437677 20 1 0 -2.277583 3.123213 0.351209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0853247 0.7273450 0.4899895 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 743.2542665627 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/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999851 0.007049 -0.002735 0.015498 Ang= 1.98 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) = -627.459735781 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 -0.000478937 -0.000172447 0.000401500 2 6 0.000178110 0.000052244 -0.000071842 3 6 0.000293448 0.000135403 -0.000394296 4 6 0.000647650 -0.000471581 0.001921633 5 6 0.000926967 -0.000078850 -0.000059507 6 6 0.000222286 -0.000073593 -0.000444989 7 1 -0.000068338 0.000188905 0.000320036 8 7 0.002037218 -0.000132872 0.000296298 9 8 -0.002079260 0.000029277 -0.000740705 10 8 -0.000047107 0.000207304 0.000283086 11 6 -0.001072686 -0.000206328 -0.000257868 12 6 -0.000694108 0.000467231 -0.000895373 13 6 0.001487783 0.001074155 -0.000854424 14 8 -0.001327716 -0.000593502 0.000206375 15 1 -0.000233343 -0.000332977 0.000272521 16 1 0.000072448 0.000092980 0.000125967 17 1 0.000116740 -0.000140248 -0.000297197 18 1 0.000015978 -0.000049770 0.000120181 19 1 0.000019660 -0.000073409 0.000039978 20 1 -0.000016793 0.000078078 0.000028625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079260 RMS 0.000645654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300311 RMS 0.000472134 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.15D-04 DEPred=-1.53D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.2535D+00 8.3268D-01 Trust test= 1.40D+00 RLast= 2.78D-01 DXMaxT set to 8.33D-01 ITU= 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00096 0.00272 0.00520 0.01348 0.01362 Eigenvalues --- 0.01715 0.01760 0.01765 0.01765 0.01767 Eigenvalues --- 0.01779 0.01786 0.01898 0.02159 0.03154 Eigenvalues --- 0.08342 0.09755 0.15882 0.15955 0.15989 Eigenvalues --- 0.16003 0.16008 0.16086 0.16548 0.20376 Eigenvalues --- 0.21393 0.21994 0.22498 0.23184 0.24503 Eigenvalues --- 0.24579 0.25115 0.26690 0.28700 0.31791 Eigenvalues --- 0.34426 0.34600 0.34731 0.34786 0.34812 Eigenvalues --- 0.34814 0.34915 0.36026 0.37930 0.40484 Eigenvalues --- 0.41370 0.41706 0.42927 0.43414 0.52991 Eigenvalues --- 0.63606 0.66609 0.77782 0.95001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-3.35814773D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.14929345 RMS(Int)= 0.00995968 Iteration 2 RMS(Cart)= 0.01346287 RMS(Int)= 0.00011889 Iteration 3 RMS(Cart)= 0.00013561 RMS(Int)= 0.00006336 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64093 -0.00017 -0.00046 0.00002 -0.00046 2.64048 R2 2.62395 0.00056 -0.00365 0.00298 -0.00069 2.62326 R3 2.05149 -0.00000 -0.00016 0.00020 0.00004 2.05154 R4 2.62949 -0.00026 -0.00150 -0.00007 -0.00156 2.62793 R5 2.05240 -0.00001 -0.00043 0.00017 -0.00026 2.05214 R6 2.65523 -0.00053 0.00122 0.00010 0.00134 2.65657 R7 2.04758 0.00011 -0.00296 0.00014 -0.00282 2.04477 R8 2.66129 0.00011 0.00086 0.00411 0.00499 2.66627 R9 2.80424 -0.00230 -0.00114 -0.00772 -0.00885 2.79539 R10 2.63798 0.00022 -0.00195 0.00203 0.00008 2.63806 R11 2.78100 -0.00002 -0.00294 0.00434 0.00140 2.78239 R12 2.04640 -0.00035 0.00036 -0.00099 -0.00062 2.04578 R13 2.33419 -0.00214 -0.00018 -0.00397 -0.00415 2.33004 R14 2.32473 -0.00031 -0.00188 0.00113 -0.00075 2.32398 R15 2.55145 -0.00146 0.00604 -0.00226 0.00378 2.55523 R16 2.05309 0.00005 -0.00082 0.00015 -0.00067 2.05241 R17 2.79285 -0.00022 0.00067 -0.00050 0.00016 2.79302 R18 2.05612 0.00015 -0.00033 0.00042 0.00009 2.05621 R19 2.30041 0.00127 -0.00508 0.00477 -0.00031 2.30010 R20 2.10078 0.00025 -0.00063 0.00097 0.00034 2.10113 A1 2.08640 0.00001 0.00064 -0.00008 0.00052 2.08692 A2 2.10479 -0.00005 0.00012 -0.00048 -0.00036 2.10443 A3 2.09196 0.00004 -0.00083 0.00069 -0.00014 2.09182 A4 2.10036 0.00001 0.00054 -0.00042 0.00012 2.10047 A5 2.09710 0.00004 -0.00072 0.00057 -0.00015 2.09695 A6 2.08572 -0.00004 0.00019 -0.00016 0.00004 2.08576 A7 2.12360 0.00003 0.00013 0.00120 0.00136 2.12496 A8 2.09365 0.00001 0.00097 -0.00168 -0.00072 2.09293 A9 2.06592 -0.00005 -0.00111 0.00048 -0.00064 2.06528 A10 2.03329 0.00043 -0.00292 0.00118 -0.00187 2.03142 A11 2.07999 0.00015 0.00549 -0.00048 0.00481 2.08480 A12 2.16675 -0.00059 -0.00291 -0.00280 -0.00587 2.16088 A13 2.13690 -0.00042 0.00278 -0.00341 -0.00063 2.13627 A14 2.10953 -0.00011 -0.00059 0.00604 0.00543 2.11496 A15 2.03640 0.00054 -0.00228 -0.00266 -0.00495 2.03145 A16 2.08574 -0.00006 -0.00101 0.00162 0.00059 2.08633 A17 2.12641 -0.00001 0.00088 -0.00101 -0.00012 2.12629 A18 2.07102 0.00007 0.00010 -0.00059 -0.00049 2.07053 A19 2.06346 -0.00081 0.00382 -0.00028 0.00353 2.06699 A20 2.05878 0.00033 0.00140 0.00038 0.00176 2.06054 A21 2.16095 0.00048 -0.00523 -0.00008 -0.00533 2.15562 A22 2.23173 -0.00081 0.01436 0.00508 0.01933 2.25107 A23 2.01013 0.00028 -0.00421 -0.00194 -0.00626 2.00387 A24 2.04023 0.00054 -0.00915 -0.00307 -0.01233 2.02790 A25 2.22563 -0.00032 0.01314 0.00699 0.01992 2.24555 A26 2.05151 0.00015 -0.00850 -0.00430 -0.01300 2.03852 A27 2.00316 0.00018 -0.00630 -0.00332 -0.00982 1.99333 A28 2.20373 0.00057 0.00507 0.00661 0.01153 2.21526 A29 1.97960 0.00015 -0.00875 0.00038 -0.00852 1.97107 A30 2.09973 -0.00071 0.00344 -0.00660 -0.00332 2.09642 D1 0.00153 -0.00002 0.01136 -0.01259 -0.00122 0.00031 D2 -3.13630 -0.00003 0.00798 -0.01122 -0.00324 -3.13954 D3 3.13337 0.00008 -0.00216 0.00344 0.00129 3.13466 D4 -0.00446 0.00008 -0.00554 0.00482 -0.00073 -0.00519 D5 -0.01151 0.00011 -0.00442 0.01390 0.00949 -0.00202 D6 3.12276 0.00013 -0.01199 0.01853 0.00653 3.12929 D7 3.13976 0.00000 0.00899 -0.00201 0.00700 -3.13643 D8 -0.00915 0.00003 0.00143 0.00262 0.00404 -0.00511 D9 0.00718 -0.00009 -0.00072 -0.00608 -0.00681 0.00037 D10 -3.14100 0.00000 -0.00220 -0.00454 -0.00678 3.13541 D11 -3.13815 -0.00009 0.00263 -0.00745 -0.00481 3.14022 D12 -0.00314 0.00001 0.00115 -0.00591 -0.00477 -0.00792 D13 -0.00545 0.00012 -0.01605 0.02216 0.00612 0.00067 D14 3.05437 -0.00003 -0.02066 -0.00514 -0.02590 3.02847 D15 -3.14056 0.00002 -0.01460 0.02065 0.00608 -3.13448 D16 -0.08074 -0.00013 -0.01921 -0.00665 -0.02593 -0.10667 D17 -0.00487 -0.00003 0.02325 -0.02085 0.00242 -0.00246 D18 -3.11678 -0.00016 0.02742 -0.01945 0.00801 -3.10877 D19 -3.06019 0.00008 0.02769 0.00782 0.03541 -3.02478 D20 0.11110 -0.00005 0.03186 0.00922 0.04100 0.15210 D21 0.97063 -0.00019 -0.14048 -0.02255 -0.16299 0.80764 D22 -2.11875 -0.00034 -0.16163 -0.02400 -0.18566 -2.30440 D23 -2.25940 -0.00030 -0.14542 -0.05186 -0.19726 -2.45667 D24 0.93440 -0.00045 -0.16657 -0.05332 -0.21993 0.71448 D25 0.01344 -0.00008 -0.01342 0.00320 -0.01025 0.00319 D26 -3.12107 -0.00010 -0.00610 -0.00127 -0.00739 -3.12846 D27 3.12651 0.00003 -0.01741 0.00200 -0.01543 3.11108 D28 -0.00800 0.00001 -0.01009 -0.00247 -0.01257 -0.02057 D29 -0.01694 0.00011 0.19599 -0.00853 0.18745 0.17051 D30 3.12652 0.00022 0.19841 -0.02217 0.17623 -2.98043 D31 -3.13049 0.00001 0.19985 -0.00719 0.19267 -2.93783 D32 0.01297 0.00011 0.20227 -0.02083 0.18145 0.19442 D33 0.15845 -0.00030 0.00357 0.00519 0.00877 0.16721 D34 -3.06951 -0.00022 -0.02357 -0.00445 -0.02797 -3.09748 D35 -3.03614 -0.00015 0.02521 0.00671 0.03186 -3.00427 D36 0.01909 -0.00007 -0.00194 -0.00293 -0.00487 0.01423 D37 -0.07925 -0.00042 -0.09857 -0.03811 -0.13670 -0.21595 D38 3.04533 0.00012 -0.13968 -0.01196 -0.15165 2.89368 D39 -3.13651 -0.00050 -0.07195 -0.02864 -0.10057 3.04610 D40 -0.01193 0.00005 -0.11306 -0.00249 -0.11553 -0.12746 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.631347 0.001800 NO RMS Displacement 0.152969 0.001200 NO Predicted change in Energy=-2.148989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039626 0.097100 -0.203279 2 6 0 -0.064710 0.178252 1.187735 3 6 0 1.077103 0.147589 1.980959 4 6 0 2.362630 0.035832 1.423111 5 6 0 2.431060 -0.042592 0.016024 6 6 0 1.292262 -0.014958 -0.790945 7 1 0 1.414743 -0.091608 -1.863839 8 7 0 3.720360 -0.203174 -0.676668 9 8 0 4.722240 -0.451184 -0.002115 10 8 0 3.736875 -0.092057 -1.901323 11 6 0 3.548495 0.152690 2.299623 12 6 0 3.782441 -0.431580 3.496396 13 6 0 3.008504 -1.494033 4.172194 14 8 0 1.899741 -1.895456 3.870557 15 1 0 3.558578 -1.958505 5.019505 16 1 0 4.714097 -0.172284 3.995135 17 1 0 4.321527 0.822126 1.933739 18 1 0 0.988571 0.216691 3.057158 19 1 0 -1.040061 0.264216 1.657393 20 1 0 -0.849697 0.114233 -0.825691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397280 0.000000 3 C 2.418637 1.390640 0.000000 4 C 2.836415 2.442880 1.405796 0.000000 5 C 2.405528 2.765962 2.393812 1.410931 0.000000 6 C 1.388167 2.407048 2.784989 2.459738 1.396002 7 H 2.164259 3.402015 3.866999 3.423269 2.137566 8 N 3.723179 4.236536 3.764680 2.511896 1.472379 9 O 4.718894 4.972607 4.192629 2.799324 2.327398 10 O 4.072933 4.905853 4.712104 3.599551 2.320306 11 C 4.310426 3.780502 2.491857 1.479258 2.549827 12 C 5.289212 4.527955 3.154495 2.555943 3.753736 13 C 5.521840 4.598715 3.350634 3.211713 4.440031 14 O 4.901679 3.918784 2.901956 3.151846 4.309621 15 H 6.624652 5.690027 4.452653 4.282724 5.475112 16 H 6.288873 5.553500 4.169766 3.491134 4.589379 17 H 4.840165 4.495573 3.314139 2.171699 2.828292 18 H 3.397830 2.146070 1.082043 2.142629 3.375870 19 H 2.157720 1.085946 2.144920 3.418385 3.851871 20 H 1.085627 2.161987 3.404549 3.922028 3.390641 6 7 8 9 10 6 C 0.000000 7 H 1.082579 0.000000 8 N 2.438061 2.595706 0.000000 9 O 3.546448 3.812459 1.233002 0.000000 10 O 2.686078 2.322435 1.229797 2.169540 0.000000 11 C 3.830183 4.684761 3.002412 2.653364 4.212283 12 C 4.975526 5.869726 4.179770 3.622594 5.408578 13 C 5.455813 6.398481 5.067989 4.631337 6.275641 14 O 5.063093 6.030952 5.182251 5.004999 6.319961 15 H 6.532603 7.447265 5.962696 5.370549 7.170306 16 H 5.885598 6.724568 4.776422 4.006976 5.977425 17 H 4.159455 4.868871 2.868251 2.351472 3.985630 18 H 3.867013 4.949028 4.645472 4.872935 5.677590 19 H 3.392939 4.307174 5.322396 6.039030 5.967455 20 H 2.146134 2.499562 4.583490 5.660783 4.715526 11 12 13 14 15 11 C 0.000000 12 C 1.352172 0.000000 13 C 2.551433 1.478002 0.000000 14 O 3.062862 2.414019 1.217161 0.000000 15 H 3.443110 2.168289 1.111869 2.018861 0.000000 16 H 2.083026 1.088098 2.165044 3.302338 2.361174 17 H 1.086091 2.074677 3.478405 4.123295 4.223263 18 H 2.670424 2.901534 2.872284 2.439880 3.897079 19 H 4.634624 5.207935 5.080015 4.266699 6.114881 20 H 5.395661 6.358856 6.515450 5.801121 7.608906 16 17 18 19 20 16 H 0.000000 17 H 2.322135 0.000000 18 H 3.861430 3.568924 0.000000 19 H 6.226227 5.397616 2.465146 0.000000 20 H 7.367378 5.903993 4.297236 2.494883 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449890 2.403759 0.089815 2 6 0 -0.110390 2.563902 -0.274173 3 6 0 0.690336 1.452442 -0.513703 4 6 0 0.191232 0.143047 -0.401254 5 6 0 -1.165160 0.018318 -0.033328 6 6 0 -1.978612 1.126034 0.211790 7 1 0 -3.008052 0.959511 0.502481 8 7 0 -1.785463 -1.303696 0.154834 9 8 0 -1.056544 -2.298121 0.164403 10 8 0 -3.005087 -1.354451 0.304301 11 6 0 1.042508 -0.997036 -0.805906 12 6 0 2.340343 -1.236110 -0.511228 13 6 0 3.214459 -0.529795 0.448735 14 8 0 2.986839 0.530253 1.001879 15 1 0 4.150724 -1.086151 0.672626 16 1 0 2.787859 -2.124604 -0.951984 17 1 0 0.555125 -1.724157 -1.448827 18 1 0 1.725196 1.584645 -0.800765 19 1 0 0.313367 3.559111 -0.370449 20 1 0 -2.076594 3.268716 0.283919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1427946 0.6894647 0.4638342 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 740.1606395128 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 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999344 0.012767 -0.006617 0.033249 Ang= 4.15 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) = -627.459900155 A.U. after 17 cycles NFock= 17 Conv=0.26D-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 -0.001505394 0.000053817 0.000975154 2 6 -0.000512877 -0.000320179 -0.001166898 3 6 0.000364442 0.000478102 0.000434869 4 6 0.000387700 0.000895409 0.002530545 5 6 0.000279137 -0.000244640 -0.000616536 6 6 0.001954581 -0.000336592 -0.000248967 7 1 -0.000037001 0.000070286 0.000025848 8 7 0.001841714 -0.000608599 -0.000878390 9 8 -0.000309385 0.000033457 0.002401176 10 8 -0.001804946 0.000724442 -0.001219520 11 6 -0.000737231 -0.000361233 -0.001052238 12 6 -0.001020720 -0.000001085 -0.000728008 13 6 0.004124589 0.000195346 -0.001567885 14 8 -0.002426096 -0.000774359 0.000667093 15 1 -0.000572826 0.000184421 0.000672824 16 1 0.000067072 -0.000051676 0.000323150 17 1 0.000149729 -0.000245018 -0.000096667 18 1 -0.000213574 0.000238391 -0.000510604 19 1 -0.000002004 0.000030628 0.000088402 20 1 -0.000026910 0.000039083 -0.000033348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124589 RMS 0.001034618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157127 RMS 0.000840343 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 13 14 DE= -1.64D-04 DEPred=-2.15D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 1.4004D+00 1.7967D+00 Trust test= 7.65D-01 RLast= 5.99D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00105 0.00272 0.00584 0.01353 0.01426 Eigenvalues --- 0.01710 0.01757 0.01765 0.01765 0.01767 Eigenvalues --- 0.01780 0.01814 0.01904 0.02161 0.03138 Eigenvalues --- 0.08426 0.09839 0.15877 0.15968 0.15990 Eigenvalues --- 0.16008 0.16018 0.16088 0.16454 0.20767 Eigenvalues --- 0.21391 0.22002 0.22483 0.23268 0.24412 Eigenvalues --- 0.25013 0.26189 0.27408 0.28898 0.31697 Eigenvalues --- 0.34488 0.34655 0.34770 0.34786 0.34813 Eigenvalues --- 0.34823 0.34942 0.35878 0.38035 0.40681 Eigenvalues --- 0.41410 0.41706 0.42851 0.42937 0.53124 Eigenvalues --- 0.64336 0.66299 0.77290 0.98050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-2.03739303D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63303 1.30346 -0.93649 Iteration 1 RMS(Cart)= 0.01550882 RMS(Int)= 0.00025840 Iteration 2 RMS(Cart)= 0.00027640 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00043 -0.00005 -0.00079 -0.00083 2.63965 R2 2.62326 0.00141 -0.00146 0.00223 0.00078 2.62404 R3 2.05154 0.00004 -0.00009 0.00008 -0.00001 2.05152 R4 2.62793 0.00098 -0.00013 0.00081 0.00068 2.62861 R5 2.05214 0.00004 -0.00011 0.00008 -0.00003 2.05211 R6 2.65657 0.00028 0.00008 0.00004 0.00011 2.65668 R7 2.04477 -0.00048 -0.00035 -0.00060 -0.00095 2.04382 R8 2.66627 0.00005 -0.00143 0.00197 0.00053 2.66680 R9 2.79539 -0.00147 0.00272 -0.00512 -0.00240 2.79299 R10 2.63806 -0.00068 -0.00094 -0.00032 -0.00127 2.63679 R11 2.78239 -0.00040 -0.00189 0.00065 -0.00124 2.78115 R12 2.04578 -0.00003 0.00040 -0.00042 -0.00002 2.04576 R13 2.33004 0.00106 0.00144 -0.00264 -0.00120 2.32884 R14 2.32398 0.00126 -0.00061 0.00040 -0.00021 2.32377 R15 2.55523 -0.00034 0.00144 -0.00119 0.00025 2.55549 R16 2.05241 -0.00001 -0.00014 -0.00002 -0.00016 2.05225 R17 2.79302 -0.00041 0.00025 -0.00121 -0.00095 2.79206 R18 2.05621 0.00019 -0.00019 0.00048 0.00030 2.05650 R19 2.30010 0.00230 -0.00227 0.00272 0.00045 2.30056 R20 2.10113 0.00015 -0.00042 0.00064 0.00022 2.10134 A1 2.08692 -0.00022 0.00011 -0.00036 -0.00025 2.08667 A2 2.10443 0.00012 0.00019 0.00010 0.00028 2.10471 A3 2.09182 0.00010 -0.00034 0.00031 -0.00003 2.09179 A4 2.10047 0.00017 0.00021 0.00025 0.00046 2.10093 A5 2.09695 -0.00000 -0.00028 0.00023 -0.00006 2.09689 A6 2.08576 -0.00017 0.00008 -0.00047 -0.00040 2.08536 A7 2.12496 -0.00022 -0.00044 0.00014 -0.00031 2.12465 A8 2.09293 -0.00017 0.00072 -0.00108 -0.00036 2.09257 A9 2.06528 0.00039 -0.00029 0.00096 0.00068 2.06595 A10 2.03142 -0.00007 -0.00068 0.00020 -0.00047 2.03095 A11 2.08480 0.00287 0.00080 0.00418 0.00502 2.08982 A12 2.16088 -0.00279 0.00079 -0.00472 -0.00389 2.15700 A13 2.13627 0.00044 0.00153 -0.00082 0.00068 2.13695 A14 2.11496 -0.00077 -0.00227 0.00239 0.00013 2.11510 A15 2.03145 0.00033 0.00075 -0.00157 -0.00081 2.03064 A16 2.08633 -0.00010 -0.00069 0.00059 -0.00011 2.08621 A17 2.12629 0.00001 0.00046 -0.00064 -0.00018 2.12611 A18 2.07053 0.00009 0.00022 0.00007 0.00030 2.07083 A19 2.06699 -0.00190 0.00050 -0.00251 -0.00201 2.06498 A20 2.06054 -0.00126 0.00001 -0.00192 -0.00191 2.05863 A21 2.15562 0.00316 -0.00049 0.00441 0.00393 2.15955 A22 2.25107 0.00161 -0.00037 0.00373 0.00329 2.25435 A23 2.00387 -0.00076 0.00032 -0.00137 -0.00112 2.00275 A24 2.02790 -0.00084 0.00024 -0.00210 -0.00193 2.02597 A25 2.24555 0.00189 -0.00116 0.00509 0.00385 2.24940 A26 2.03852 -0.00067 0.00079 -0.00201 -0.00129 2.03722 A27 1.99333 -0.00122 0.00066 -0.00341 -0.00283 1.99050 A28 2.21526 0.00114 -0.00186 0.00455 0.00257 2.21782 A29 1.97107 -0.00007 -0.00097 0.00135 0.00026 1.97133 A30 2.09642 -0.00102 0.00283 -0.00539 -0.00269 2.09373 D1 0.00031 -0.00001 0.00577 -0.00509 0.00068 0.00099 D2 -3.13954 -0.00011 0.00493 -0.00530 -0.00036 -3.13990 D3 3.13466 0.00008 -0.00148 0.00247 0.00098 3.13564 D4 -0.00519 -0.00002 -0.00233 0.00226 -0.00006 -0.00525 D5 -0.00202 0.00009 -0.00555 0.00662 0.00106 -0.00096 D6 3.12929 0.00009 -0.00801 0.00920 0.00118 3.13047 D7 -3.13643 -0.00000 0.00164 -0.00088 0.00076 -3.13567 D8 -0.00511 -0.00000 -0.00081 0.00169 0.00087 -0.00424 D9 0.00037 -0.00015 0.00216 -0.00445 -0.00228 -0.00191 D10 3.13541 -0.00014 0.00145 -0.00068 0.00079 3.13620 D11 3.14022 -0.00005 0.00300 -0.00425 -0.00124 3.13898 D12 -0.00792 -0.00004 0.00229 -0.00047 0.00182 -0.00609 D13 0.00067 0.00022 -0.00976 0.01176 0.00200 0.00266 D14 3.02847 0.00008 -0.00017 0.00827 0.00811 3.03658 D15 -3.13448 0.00021 -0.00907 0.00805 -0.00102 -3.13550 D16 -0.10667 0.00007 0.00052 0.00456 0.00509 -0.10158 D17 -0.00246 -0.00015 0.01000 -0.01021 -0.00021 -0.00267 D18 -3.10877 -0.00016 0.00990 -0.01038 -0.00049 -3.10925 D19 -3.02478 -0.00041 -0.00003 -0.00721 -0.00724 -3.03201 D20 0.15210 -0.00043 -0.00013 -0.00739 -0.00751 0.14459 D21 0.80764 0.00064 -0.00597 0.01377 0.00783 0.81547 D22 -2.30440 0.00018 -0.00755 0.00256 -0.00499 -2.30939 D23 -2.45667 0.00070 0.00430 0.01040 0.01470 -2.44197 D24 0.71448 0.00025 0.00271 -0.00080 0.00188 0.71636 D25 0.00319 -0.00001 -0.00252 0.00123 -0.00130 0.00188 D26 -3.12846 -0.00001 -0.00015 -0.00126 -0.00141 -3.12987 D27 3.11108 -0.00001 -0.00249 0.00147 -0.00102 3.11006 D28 -0.02057 -0.00001 -0.00011 -0.00101 -0.00113 -0.02170 D29 0.17051 -0.00020 0.02298 -0.01169 0.01130 0.18181 D30 -2.98043 0.00029 0.02823 -0.01501 0.01323 -2.96720 D31 -2.93783 -0.00022 0.02288 -0.01186 0.01101 -2.92682 D32 0.19442 0.00027 0.02813 -0.01518 0.01294 0.20736 D33 0.16721 0.00012 -0.00154 -0.00531 -0.00685 0.16036 D34 -3.09748 -0.00006 -0.00078 -0.00917 -0.00992 -3.10740 D35 -3.00427 0.00059 0.00011 0.00603 0.00612 -2.99815 D36 0.01423 0.00041 0.00088 0.00218 0.00305 0.01728 D37 -0.21595 -0.00089 0.00401 -0.04128 -0.03728 -0.25323 D38 2.89368 0.00068 -0.00975 -0.02225 -0.03201 2.86167 D39 3.04610 -0.00074 0.00322 -0.03757 -0.03435 3.01174 D40 -0.12746 0.00083 -0.01054 -0.01854 -0.02908 -0.15654 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.067976 0.001800 NO RMS Displacement 0.015512 0.001200 NO Predicted change in Energy=-8.332346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039180 0.093447 -0.208273 2 6 0 -0.069799 0.180382 1.181593 3 6 0 1.069502 0.156782 1.979291 4 6 0 2.357110 0.043819 1.426356 5 6 0 2.429821 -0.040792 0.019561 6 6 0 1.294489 -0.018182 -0.791276 7 1 0 1.420745 -0.098139 -1.863481 8 7 0 3.720723 -0.202505 -0.668473 9 8 0 4.716995 -0.457890 0.010460 10 8 0 3.740700 -0.082329 -1.892108 11 6 0 3.543105 0.156892 2.301041 12 6 0 3.784413 -0.433810 3.493338 13 6 0 3.017050 -1.497510 4.173552 14 8 0 1.890961 -1.875254 3.906528 15 1 0 3.587193 -1.986840 4.993307 16 1 0 4.721973 -0.180281 3.984256 17 1 0 4.318609 0.821501 1.931856 18 1 0 0.976446 0.229637 3.054355 19 1 0 -1.046856 0.266382 1.647651 20 1 0 -0.847976 0.105987 -0.833866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396840 0.000000 3 C 2.418887 1.391002 0.000000 4 C 2.836773 2.443041 1.405856 0.000000 5 C 2.405223 2.765383 2.393752 1.411212 0.000000 6 C 1.388580 2.406848 2.785187 2.459857 1.395330 7 H 2.164518 3.401730 3.867202 3.423442 2.137140 8 N 3.721979 4.235257 3.764135 2.511657 1.471722 9 O 4.715271 4.969139 4.190265 2.797415 2.324912 10 O 4.070313 4.902709 4.709586 3.597560 2.318319 11 C 4.310241 3.782432 2.494441 1.477986 2.546297 12 C 5.292136 4.536116 3.164155 2.556900 3.749201 13 C 5.531659 4.614735 3.368146 3.218431 4.441003 14 O 4.923055 3.936432 2.918598 3.170392 4.331759 15 H 6.631171 5.709607 4.474168 4.284836 5.464866 16 H 6.291326 5.562920 4.180197 3.490795 4.581728 17 H 4.839808 4.498006 3.316745 2.169747 2.822755 18 H 3.397317 2.145762 1.081541 2.142695 3.375709 19 H 2.157275 1.085931 2.144987 3.418405 3.851275 20 H 1.085619 2.161751 3.404872 3.922378 3.390256 6 7 8 9 10 6 C 0.000000 7 H 1.082570 0.000000 8 N 2.436322 2.593999 0.000000 9 O 3.542552 3.808719 1.232367 0.000000 10 O 2.683262 2.320185 1.229685 2.171166 0.000000 11 C 3.827446 4.681099 2.996452 2.646268 4.204612 12 C 4.972965 5.864734 4.168720 3.605652 5.397080 13 C 5.459408 6.399390 5.061363 4.615405 6.270457 14 O 5.086635 6.055761 5.203532 5.017443 6.345100 15 H 6.526370 7.434799 5.937797 5.333190 7.145605 16 H 5.880445 6.715719 4.759294 3.983484 5.958535 17 H 4.155216 4.862914 2.857931 2.342502 3.971597 18 H 3.866709 4.948732 4.645131 4.871314 5.675026 19 H 3.392821 4.306968 5.321098 6.035474 5.964242 20 H 2.146482 2.499774 4.582088 5.656832 4.712885 11 12 13 14 15 11 C 0.000000 12 C 1.352306 0.000000 13 C 2.553445 1.477496 0.000000 14 O 3.071936 2.415294 1.217402 0.000000 15 H 3.441777 2.168111 1.111983 2.017608 0.000000 16 H 2.082458 1.088254 2.162797 3.300546 2.359993 17 H 1.086006 2.073499 3.478085 4.131016 4.218321 18 H 2.675913 2.918483 2.898224 2.448082 3.935518 19 H 4.637526 5.219002 5.099688 4.280176 6.143682 20 H 5.395537 6.362005 6.525631 5.822236 7.616206 16 17 18 19 20 16 H 0.000000 17 H 2.319185 0.000000 18 H 3.880943 3.574963 0.000000 19 H 6.240082 5.401587 2.464532 0.000000 20 H 7.370250 5.903794 4.296751 2.494636 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464017 2.398137 0.099209 2 6 0 -0.127396 2.566972 -0.269709 3 6 0 0.678962 1.460959 -0.517520 4 6 0 0.188303 0.148245 -0.405870 5 6 0 -1.166058 0.015072 -0.032384 6 6 0 -1.984957 1.116548 0.218814 7 1 0 -3.012502 0.943220 0.512184 8 7 0 -1.778155 -1.310142 0.155001 9 8 0 -1.040953 -2.297572 0.170709 10 8 0 -2.998515 -1.366750 0.295145 11 6 0 1.041496 -0.989940 -0.807167 12 6 0 2.337099 -1.233912 -0.506134 13 6 0 3.214159 -0.532413 0.453897 14 8 0 3.012255 0.547274 0.978854 15 1 0 4.130653 -1.109617 0.705650 16 1 0 2.780574 -2.127661 -0.940690 17 1 0 0.553799 -1.720915 -1.445319 18 1 0 1.711468 1.600745 -0.807555 19 1 0 0.290260 3.564878 -0.364541 20 1 0 -2.094999 3.258716 0.298795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1423245 0.6888942 0.4629876 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 740.0214048565 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 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000215 -0.000824 -0.001753 Ang= -0.22 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) = -627.459983743 A.U. after 13 cycles NFock= 13 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 -0.001305806 0.000045548 0.000724703 2 6 -0.000473146 -0.000146586 -0.000961843 3 6 0.000589669 0.000146471 0.000320677 4 6 -0.000192804 0.000344792 0.002090368 5 6 0.000035538 -0.000146226 -0.000491268 6 6 0.001322240 -0.000229105 -0.000252498 7 1 -0.000058760 0.000042723 0.000039224 8 7 0.000592326 -0.000077764 -0.000644020 9 8 0.000788328 -0.000308245 0.001825529 10 8 -0.000902983 0.000465253 -0.001347815 11 6 -0.000216471 -0.000524719 -0.000507006 12 6 -0.000861161 0.000284033 -0.000597306 13 6 0.003157074 0.000012592 -0.001166474 14 8 -0.002211905 -0.000347695 0.000147393 15 1 -0.000333199 0.000332216 0.000547543 16 1 0.000118882 -0.000107342 0.000155268 17 1 0.000093443 0.000028555 0.000094492 18 1 -0.000093116 0.000149763 -0.000057741 19 1 -0.000011221 0.000012770 0.000106890 20 1 -0.000036928 0.000022965 -0.000026113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157074 RMS 0.000784906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121700 RMS 0.000523210 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 14 15 DE= -8.36D-05 DEPred=-8.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 2.3552D+00 2.3029D-01 Trust test= 1.00D+00 RLast= 7.68D-02 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00098 0.00321 0.00555 0.01351 0.01401 Eigenvalues --- 0.01713 0.01750 0.01764 0.01765 0.01767 Eigenvalues --- 0.01782 0.01817 0.01911 0.02173 0.03120 Eigenvalues --- 0.07793 0.09857 0.15749 0.15937 0.15987 Eigenvalues --- 0.16004 0.16008 0.16079 0.16282 0.20861 Eigenvalues --- 0.21313 0.21956 0.22430 0.23411 0.23831 Eigenvalues --- 0.25010 0.26287 0.28252 0.30041 0.32556 Eigenvalues --- 0.34453 0.34672 0.34756 0.34812 0.34814 Eigenvalues --- 0.34892 0.35218 0.35931 0.37977 0.40651 Eigenvalues --- 0.41351 0.41572 0.42316 0.43479 0.54232 Eigenvalues --- 0.63846 0.71339 0.76150 0.90075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.11257182D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16801 -0.45980 1.23809 -0.94630 Iteration 1 RMS(Cart)= 0.02337145 RMS(Int)= 0.00044928 Iteration 2 RMS(Cart)= 0.00049118 RMS(Int)= 0.00003454 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63965 -0.00029 -0.00023 -0.00115 -0.00137 2.63827 R2 2.62404 0.00127 -0.00139 0.00376 0.00237 2.62641 R3 2.05152 0.00005 -0.00009 0.00015 0.00005 2.05158 R4 2.62861 0.00084 -0.00014 0.00202 0.00188 2.63050 R5 2.05211 0.00006 -0.00013 0.00021 0.00008 2.05219 R6 2.65668 0.00001 0.00021 -0.00042 -0.00021 2.65647 R7 2.04382 -0.00004 -0.00074 0.00009 -0.00065 2.04317 R8 2.66680 0.00050 -0.00096 0.00336 0.00240 2.66920 R9 2.79299 -0.00101 0.00164 -0.00495 -0.00331 2.78968 R10 2.63679 -0.00017 -0.00116 0.00002 -0.00114 2.63565 R11 2.78115 0.00049 -0.00201 0.00339 0.00138 2.78253 R12 2.04576 -0.00005 0.00035 -0.00039 -0.00004 2.04572 R13 2.32884 0.00171 0.00093 0.00105 0.00197 2.33081 R14 2.32377 0.00137 -0.00071 0.00157 0.00086 2.32462 R15 2.55549 -0.00090 0.00180 -0.00275 -0.00095 2.55454 R16 2.05225 0.00005 -0.00022 0.00023 0.00001 2.05226 R17 2.79206 -0.00053 0.00011 -0.00309 -0.00298 2.78908 R18 2.05650 0.00015 -0.00013 0.00054 0.00041 2.05691 R19 2.30056 0.00212 -0.00224 0.00453 0.00229 2.30284 R20 2.10134 0.00009 -0.00036 0.00052 0.00016 2.10150 A1 2.08667 -0.00015 0.00011 -0.00068 -0.00057 2.08609 A2 2.10471 0.00007 0.00021 0.00031 0.00051 2.10522 A3 2.09179 0.00008 -0.00036 0.00043 0.00007 2.09186 A4 2.10093 0.00011 0.00030 0.00047 0.00077 2.10171 A5 2.09689 0.00004 -0.00031 0.00054 0.00023 2.09712 A6 2.08536 -0.00015 0.00001 -0.00101 -0.00100 2.08436 A7 2.12465 -0.00011 -0.00039 -0.00006 -0.00045 2.12421 A8 2.09257 -0.00005 0.00061 -0.00075 -0.00014 2.09243 A9 2.06595 0.00016 -0.00023 0.00082 0.00060 2.06655 A10 2.03095 0.00016 -0.00092 0.00093 0.00001 2.03096 A11 2.08982 0.00129 0.00203 0.00306 0.00511 2.09493 A12 2.15700 -0.00144 -0.00032 -0.00429 -0.00460 2.15240 A13 2.13695 -0.00005 0.00161 -0.00183 -0.00024 2.13671 A14 2.11510 -0.00021 -0.00184 0.00352 0.00169 2.11678 A15 2.03064 0.00026 0.00023 -0.00164 -0.00141 2.02923 A16 2.08621 0.00004 -0.00067 0.00115 0.00046 2.08668 A17 2.12611 -0.00008 0.00042 -0.00124 -0.00082 2.12529 A18 2.07083 0.00004 0.00024 0.00012 0.00036 2.07118 A19 2.06498 -0.00090 0.00044 -0.00142 -0.00097 2.06400 A20 2.05863 -0.00067 -0.00017 -0.00184 -0.00201 2.05662 A21 2.15955 0.00158 -0.00026 0.00323 0.00298 2.16253 A22 2.25435 0.00003 0.00170 -0.00123 0.00039 2.25475 A23 2.00275 0.00011 -0.00036 0.00180 0.00136 2.00412 A24 2.02597 -0.00014 -0.00106 -0.00056 -0.00169 2.02428 A25 2.24940 0.00036 0.00105 0.00043 0.00139 2.25079 A26 2.03722 -0.00001 -0.00045 0.00081 0.00027 2.03750 A27 1.99050 -0.00034 -0.00059 -0.00142 -0.00210 1.98840 A28 2.21782 0.00026 -0.00053 0.00232 0.00165 2.21948 A29 1.97133 0.00006 -0.00161 0.00239 0.00064 1.97197 A30 2.09373 -0.00029 0.00214 -0.00406 -0.00206 2.09167 D1 0.00099 -0.00002 0.00585 -0.00672 -0.00087 0.00012 D2 -3.13990 -0.00006 0.00466 -0.00659 -0.00192 3.14136 D3 3.13564 0.00004 -0.00123 0.00193 0.00069 3.13633 D4 -0.00525 -0.00000 -0.00242 0.00205 -0.00036 -0.00561 D5 -0.00096 0.00006 -0.00468 0.00739 0.00269 0.00173 D6 3.13047 0.00007 -0.00738 0.01061 0.00322 3.13369 D7 -3.13567 -0.00000 0.00234 -0.00119 0.00115 -3.13452 D8 -0.00424 0.00000 -0.00036 0.00203 0.00167 -0.00257 D9 -0.00191 -0.00007 0.00126 -0.00406 -0.00277 -0.00468 D10 3.13620 -0.00007 0.00107 -0.00108 0.00000 3.13620 D11 3.13898 -0.00003 0.00244 -0.00418 -0.00173 3.13725 D12 -0.00609 -0.00002 0.00224 -0.00120 0.00105 -0.00505 D13 0.00266 0.00012 -0.00905 0.01336 0.00431 0.00698 D14 3.03658 0.00006 -0.00086 0.01013 0.00929 3.04588 D15 -3.13550 0.00012 -0.00885 0.01043 0.00158 -3.13392 D16 -0.10158 0.00006 -0.00067 0.00720 0.00656 -0.09502 D17 -0.00267 -0.00009 0.01026 -0.01270 -0.00245 -0.00511 D18 -3.10925 -0.00012 0.01055 -0.01440 -0.00385 -3.11310 D19 -3.03201 -0.00022 0.00155 -0.00985 -0.00828 -3.04029 D20 0.14459 -0.00025 0.00185 -0.01154 -0.00968 0.13491 D21 0.81547 0.00015 -0.01759 0.00190 -0.01567 0.79980 D22 -2.30939 0.00005 -0.02314 0.00109 -0.02205 -2.33145 D23 -2.44197 0.00021 -0.00878 -0.00120 -0.00997 -2.45194 D24 0.71636 0.00011 -0.01433 -0.00200 -0.01636 0.70000 D25 0.00188 -0.00000 -0.00358 0.00259 -0.00100 0.00088 D26 -3.12987 -0.00001 -0.00097 -0.00053 -0.00150 -3.13137 D27 3.11006 0.00002 -0.00391 0.00430 0.00039 3.11045 D28 -0.02170 0.00001 -0.00130 0.00119 -0.00011 -0.02181 D29 0.18181 -0.00001 0.03993 0.01443 0.05436 0.23617 D30 -2.96720 0.00018 0.04468 0.00993 0.05461 -2.91259 D31 -2.92682 -0.00004 0.04019 0.01284 0.05303 -2.87379 D32 0.20736 0.00015 0.04493 0.00835 0.05328 0.26064 D33 0.16036 -0.00002 -0.00202 -0.00486 -0.00687 0.15349 D34 -3.10740 -0.00006 -0.00466 -0.00684 -0.01148 -3.11887 D35 -2.99815 0.00008 0.00366 -0.00403 -0.00040 -2.99855 D36 0.01728 0.00004 0.00102 -0.00601 -0.00500 0.01228 D37 -0.25323 -0.00065 -0.01301 -0.00651 -0.01953 -0.27276 D38 2.86167 0.00067 -0.02721 0.02208 -0.00514 2.85653 D39 3.01174 -0.00063 -0.01047 -0.00470 -0.01517 2.99658 D40 -0.15654 0.00069 -0.02467 0.02389 -0.00077 -0.15731 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.138895 0.001800 NO RMS Displacement 0.023380 0.001200 NO Predicted change in Energy=-4.251049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039078 0.084169 -0.208371 2 6 0 -0.069765 0.169330 1.180886 3 6 0 1.070173 0.151504 1.979561 4 6 0 2.358056 0.042874 1.426682 5 6 0 2.431348 -0.038169 0.018434 6 6 0 1.296284 -0.019023 -0.791828 7 1 0 1.422448 -0.094413 -1.864356 8 7 0 3.722687 -0.190482 -0.672480 9 8 0 4.710859 -0.499194 -0.002023 10 8 0 3.748265 -0.008828 -1.888863 11 6 0 3.546556 0.149084 2.295851 12 6 0 3.786455 -0.436975 3.490154 13 6 0 3.009352 -1.482791 4.183488 14 8 0 1.868004 -1.834359 3.941123 15 1 0 3.579617 -1.978424 4.999479 16 1 0 4.733129 -0.198339 3.971435 17 1 0 4.330682 0.798958 1.918721 18 1 0 0.976188 0.222998 3.054292 19 1 0 -1.046973 0.250507 1.647589 20 1 0 -0.848058 0.092874 -0.834107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396114 0.000000 3 C 2.419657 1.391999 0.000000 4 C 2.837739 2.443507 1.405745 0.000000 5 C 2.406110 2.765848 2.394743 1.412481 0.000000 6 C 1.389834 2.406900 2.785823 2.460281 1.394727 7 H 2.165153 3.401435 3.867851 3.424199 2.136806 8 N 3.722876 4.236405 3.766445 2.514588 1.472453 9 O 4.712582 4.969967 4.195793 2.805480 2.325754 10 O 4.073177 4.902290 4.707716 3.595579 2.317954 11 C 4.310191 3.784354 2.496501 1.476234 2.542711 12 C 5.290890 4.535500 3.163287 2.555092 3.748093 13 C 5.528682 4.607178 3.359856 3.217425 4.446200 14 O 4.923822 3.922835 2.903087 3.175936 4.350994 15 H 6.626569 5.701973 4.466969 4.282842 5.467533 16 H 6.291638 5.566879 4.184160 3.489258 4.577124 17 H 4.842862 4.506081 3.324728 2.169105 2.814132 18 H 3.397413 2.146287 1.081198 2.142689 3.376704 19 H 2.156794 1.085972 2.145300 3.418499 3.851778 20 H 1.085648 2.161430 3.405845 3.923370 3.390944 6 7 8 9 10 6 C 0.000000 7 H 1.082551 0.000000 8 N 2.435379 2.592469 0.000000 9 O 3.537468 3.800761 1.233410 0.000000 10 O 2.686224 2.327520 1.230138 2.174216 0.000000 11 C 3.824363 4.677440 2.992878 2.656330 4.192548 12 C 4.971017 5.863161 4.170414 3.612990 5.396165 13 C 5.461776 6.404863 5.075366 4.623969 6.292218 14 O 5.101288 6.076966 5.237129 5.041120 6.391923 15 H 6.526263 7.437412 5.948809 5.336932 7.166380 16 H 5.876456 6.710280 4.752579 3.984893 5.945499 17 H 4.150150 4.854648 2.839538 2.349253 3.935660 18 H 3.866998 4.949039 4.647908 4.879588 5.672118 19 H 3.393266 4.307060 5.322297 6.036216 5.963896 20 H 2.147675 2.500337 4.582370 5.651944 4.716888 11 12 13 14 15 11 C 0.000000 12 C 1.351805 0.000000 13 C 2.552406 1.475918 0.000000 14 O 3.075468 2.415887 1.218612 0.000000 15 H 3.440492 2.167235 1.112068 2.017546 0.000000 16 H 2.082364 1.088472 2.160137 3.299458 2.357153 17 H 1.086010 2.071983 3.475840 4.133915 4.215331 18 H 2.680948 2.919441 2.884190 2.411332 3.925284 19 H 4.640155 5.218209 5.088111 4.254886 6.132588 20 H 5.395593 6.360714 6.522162 5.821860 7.610868 16 17 18 19 20 16 H 0.000000 17 H 2.317369 0.000000 18 H 3.890152 3.588019 0.000000 19 H 6.245903 5.412345 2.464295 0.000000 20 H 7.370732 5.907280 4.297028 2.494641 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440946 2.408927 0.108467 2 6 0 -0.103523 2.564434 -0.260657 3 6 0 0.692320 1.450413 -0.512153 4 6 0 0.189185 0.142554 -0.400447 5 6 0 -1.168043 0.022254 -0.028205 6 6 0 -1.975434 1.131194 0.224049 7 1 0 -3.005433 0.968371 0.514751 8 7 0 -1.796585 -1.296630 0.155093 9 8 0 -1.065161 -2.287149 0.227148 10 8 0 -3.023280 -1.342204 0.234972 11 6 0 1.027779 -1.007582 -0.791872 12 6 0 2.322454 -1.260455 -0.496495 13 6 0 3.215788 -0.552571 0.441154 14 8 0 3.042501 0.548434 0.933876 15 1 0 4.125054 -1.137999 0.700394 16 1 0 2.751261 -2.169955 -0.913274 17 1 0 0.528280 -1.745995 -1.412086 18 1 0 1.725644 1.580923 -0.802321 19 1 0 0.324602 3.558057 -0.354245 20 1 0 -2.063271 3.275346 0.310108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1483119 0.6867814 0.4610154 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 739.8111730285 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 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.001531 -0.000590 0.004186 Ang= 0.52 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) = -627.460024607 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 -0.000503947 -0.000025060 0.000286671 2 6 -0.000156197 0.000038416 -0.000344600 3 6 0.000303823 0.000155635 -0.000216651 4 6 -0.000453425 -0.000050880 0.000880336 5 6 -0.000032727 -0.000036283 -0.000143907 6 6 0.000605612 -0.000036621 -0.000130131 7 1 -0.000058241 0.000050839 -0.000024116 8 7 0.000832706 -0.000013201 0.000064248 9 8 -0.000316612 0.000079301 0.000708040 10 8 -0.000434324 0.000142256 -0.000497763 11 6 0.000082044 -0.000131528 -0.000668566 12 6 -0.000126022 -0.000048963 -0.000304174 13 6 0.000877253 -0.000137675 0.000064907 14 8 -0.000537149 -0.000296771 0.000230072 15 1 -0.000104953 0.000079175 0.000065878 16 1 -0.000024449 0.000050121 0.000073742 17 1 0.000152049 0.000021330 -0.000046281 18 1 -0.000108838 0.000182096 -0.000054758 19 1 0.000003134 0.000006876 0.000080098 20 1 0.000000265 -0.000029065 -0.000023045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880336 RMS 0.000308781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545997 RMS 0.000392446 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 14 15 16 DE= -4.09D-05 DEPred=-4.25D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.3552D+00 3.5553D-01 Trust test= 9.61D-01 RLast= 1.19D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00094 0.00343 0.00611 0.01351 0.01481 Eigenvalues --- 0.01720 0.01727 0.01764 0.01765 0.01770 Eigenvalues --- 0.01779 0.01848 0.01922 0.02243 0.02970 Eigenvalues --- 0.07536 0.09860 0.15479 0.15923 0.15985 Eigenvalues --- 0.16007 0.16028 0.16070 0.16447 0.20539 Eigenvalues --- 0.21044 0.21890 0.22397 0.22643 0.23797 Eigenvalues --- 0.25036 0.26090 0.28074 0.29721 0.32543 Eigenvalues --- 0.34559 0.34647 0.34749 0.34811 0.34815 Eigenvalues --- 0.34875 0.35036 0.35956 0.39182 0.40000 Eigenvalues --- 0.41488 0.41609 0.42313 0.43633 0.54862 Eigenvalues --- 0.62798 0.73301 0.75400 0.85988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-5.00352389D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91711 0.66790 -0.57775 -0.35562 0.34836 Iteration 1 RMS(Cart)= 0.02198771 RMS(Int)= 0.00023586 Iteration 2 RMS(Cart)= 0.00027318 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 -0.00002 -0.00030 -0.00032 -0.00062 2.63766 R2 2.62641 0.00049 0.00089 0.00040 0.00129 2.62770 R3 2.05158 0.00001 0.00002 -0.00002 -0.00001 2.05157 R4 2.63050 0.00032 0.00049 0.00043 0.00092 2.63142 R5 2.05219 0.00003 0.00005 0.00004 0.00009 2.05228 R6 2.65647 -0.00015 -0.00012 -0.00085 -0.00097 2.65550 R7 2.04317 -0.00003 -0.00001 0.00032 0.00032 2.04348 R8 2.66920 -0.00022 -0.00000 0.00014 0.00014 2.66934 R9 2.78968 -0.00012 -0.00100 0.00045 -0.00055 2.78913 R10 2.63565 -0.00015 -0.00031 -0.00031 -0.00061 2.63504 R11 2.78253 -0.00008 -0.00032 0.00053 0.00022 2.78275 R12 2.04572 0.00001 -0.00007 0.00012 0.00004 2.04577 R13 2.33081 0.00011 -0.00086 0.00093 0.00007 2.33087 R14 2.32462 0.00050 0.00013 0.00015 0.00028 2.32491 R15 2.55454 0.00028 -0.00080 0.00020 -0.00060 2.55394 R16 2.05226 0.00014 0.00004 0.00010 0.00014 2.05240 R17 2.78908 0.00030 -0.00043 0.00021 -0.00022 2.78886 R18 2.05691 0.00002 0.00020 0.00001 0.00021 2.05712 R19 2.30284 0.00054 0.00096 -0.00022 0.00074 2.30358 R20 2.10150 -0.00004 0.00022 -0.00031 -0.00009 2.10142 A1 2.08609 -0.00009 -0.00021 -0.00017 -0.00038 2.08572 A2 2.10522 0.00007 0.00010 0.00032 0.00042 2.10564 A3 2.09186 0.00002 0.00012 -0.00016 -0.00004 2.09182 A4 2.10171 0.00006 0.00011 0.00031 0.00042 2.10213 A5 2.09712 0.00004 0.00007 0.00031 0.00038 2.09750 A6 2.08436 -0.00011 -0.00018 -0.00062 -0.00081 2.08355 A7 2.12421 -0.00009 -0.00015 -0.00019 -0.00035 2.12385 A8 2.09243 -0.00008 -0.00037 0.00014 -0.00023 2.09220 A9 2.06655 0.00017 0.00054 0.00005 0.00059 2.06714 A10 2.03096 0.00003 0.00022 -0.00000 0.00021 2.03117 A11 2.09493 0.00150 0.00159 0.00191 0.00350 2.09843 A12 2.15240 -0.00155 -0.00143 -0.00202 -0.00346 2.14894 A13 2.13671 0.00027 -0.00007 0.00037 0.00031 2.13702 A14 2.11678 -0.00090 0.00008 -0.00134 -0.00126 2.11553 A15 2.02923 0.00063 0.00001 0.00100 0.00101 2.03024 A16 2.08668 -0.00018 0.00007 -0.00032 -0.00024 2.08644 A17 2.12529 0.00003 -0.00019 -0.00032 -0.00051 2.12477 A18 2.07118 0.00016 0.00012 0.00064 0.00076 2.07194 A19 2.06400 -0.00084 -0.00173 -0.00004 -0.00178 2.06223 A20 2.05662 -0.00010 -0.00118 0.00037 -0.00081 2.05581 A21 2.16253 0.00094 0.00292 -0.00032 0.00260 2.16513 A22 2.25475 0.00108 -0.00047 -0.00062 -0.00107 2.25368 A23 2.00412 -0.00050 -0.00008 0.00090 0.00084 2.00496 A24 2.02428 -0.00058 0.00051 -0.00031 0.00023 2.02451 A25 2.25079 0.00126 -0.00001 0.00049 0.00053 2.25132 A26 2.03750 -0.00059 0.00061 0.00003 0.00068 2.03818 A27 1.98840 -0.00066 -0.00046 -0.00011 -0.00052 1.98788 A28 2.21948 0.00049 0.00057 -0.00069 -0.00013 2.21934 A29 1.97197 -0.00019 0.00156 -0.00057 0.00098 1.97295 A30 2.09167 -0.00030 -0.00203 0.00124 -0.00079 2.09088 D1 0.00012 -0.00007 -0.00152 -0.00078 -0.00230 -0.00218 D2 3.14136 -0.00009 -0.00147 -0.00025 -0.00172 3.13965 D3 3.13633 -0.00000 0.00090 -0.00166 -0.00076 3.13558 D4 -0.00561 -0.00002 0.00095 -0.00113 -0.00017 -0.00578 D5 0.00173 0.00008 0.00124 0.00023 0.00147 0.00320 D6 3.13369 0.00010 0.00256 0.00015 0.00271 3.13639 D7 -3.13452 0.00001 -0.00117 0.00110 -0.00007 -3.13459 D8 -0.00257 0.00003 0.00015 0.00101 0.00117 -0.00140 D9 -0.00468 -0.00004 -0.00103 0.00091 -0.00011 -0.00479 D10 3.13620 -0.00009 0.00079 -0.00069 0.00012 3.13632 D11 3.13725 -0.00003 -0.00108 0.00039 -0.00069 3.13656 D12 -0.00505 -0.00007 0.00075 -0.00121 -0.00046 -0.00551 D13 0.00698 0.00014 0.00365 -0.00047 0.00317 0.01015 D14 3.04588 -0.00008 0.00738 -0.00177 0.00565 3.05153 D15 -3.13392 0.00019 0.00186 0.00111 0.00295 -3.13097 D16 -0.09502 -0.00003 0.00559 -0.00020 0.00543 -0.08959 D17 -0.00511 -0.00014 -0.00395 -0.00009 -0.00404 -0.00916 D18 -3.11310 -0.00018 -0.00468 -0.00152 -0.00622 -3.11932 D19 -3.04029 -0.00011 -0.00811 0.00101 -0.00706 -3.04735 D20 0.13491 -0.00015 -0.00885 -0.00043 -0.00924 0.12567 D21 0.79980 0.00027 0.02916 -0.00140 0.02775 0.82755 D22 -2.33145 0.00018 0.02571 0.00219 0.02791 -2.30354 D23 -2.45194 0.00015 0.03332 -0.00266 0.03067 -2.42127 D24 0.70000 0.00006 0.02987 0.00094 0.03083 0.73083 D25 0.00088 0.00003 0.00158 0.00020 0.00179 0.00267 D26 -3.13137 0.00001 0.00031 0.00029 0.00060 -3.13077 D27 3.11045 0.00004 0.00229 0.00153 0.00383 3.11428 D28 -0.02181 0.00002 0.00101 0.00162 0.00264 -0.01917 D29 0.23617 -0.00011 -0.03067 0.00002 -0.03065 0.20552 D30 -2.91259 -0.00001 -0.03007 0.00160 -0.02846 -2.94105 D31 -2.87379 -0.00014 -0.03137 -0.00132 -0.03269 -2.90648 D32 0.26064 -0.00004 -0.03076 0.00026 -0.03050 0.23013 D33 0.15349 0.00010 -0.00400 -0.00240 -0.00640 0.14708 D34 -3.11887 0.00008 -0.00095 0.00160 0.00064 -3.11824 D35 -2.99855 0.00020 -0.00055 -0.00603 -0.00656 -3.00511 D36 0.01228 0.00017 0.00250 -0.00203 0.00048 0.01275 D37 -0.27276 -0.00013 -0.00401 0.00249 -0.00152 -0.27428 D38 2.85653 0.00012 0.00493 0.00045 0.00539 2.86192 D39 2.99658 -0.00011 -0.00704 -0.00143 -0.00847 2.98811 D40 -0.15731 0.00014 0.00191 -0.00346 -0.00156 -0.15887 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.088742 0.001800 NO RMS Displacement 0.022000 0.001200 NO Predicted change in Energy=-2.071592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037505 0.081419 -0.209373 2 6 0 -0.074273 0.183363 1.178193 3 6 0 1.063851 0.172307 1.980419 4 6 0 2.352281 0.053861 1.432153 5 6 0 2.429239 -0.040284 0.024840 6 6 0 1.296781 -0.029055 -0.788651 7 1 0 1.425220 -0.114941 -1.860142 8 7 0 3.723610 -0.195920 -0.659875 9 8 0 4.715085 -0.463310 0.023401 10 8 0 3.746548 -0.055789 -1.881940 11 6 0 3.541655 0.159638 2.299682 12 6 0 3.789905 -0.442798 3.483726 13 6 0 3.021725 -1.502567 4.165471 14 8 0 1.880106 -1.855497 3.924409 15 1 0 3.595865 -2.004009 4.975109 16 1 0 4.734571 -0.201884 3.968061 17 1 0 4.318030 0.823943 1.931546 18 1 0 0.966862 0.256763 3.054110 19 1 0 -1.052236 0.271956 1.642067 20 1 0 -0.847946 0.084102 -0.837537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395788 0.000000 3 C 2.420090 1.392486 0.000000 4 C 2.837878 2.443243 1.405232 0.000000 5 C 2.406254 2.765468 2.394528 1.412556 0.000000 6 C 1.390519 2.406945 2.786136 2.460270 1.394402 7 H 2.165490 3.401314 3.868204 3.424491 2.137003 8 N 3.723874 4.236303 3.765775 2.513864 1.472567 9 O 4.714941 4.968872 4.191114 2.799088 2.324661 10 O 4.071033 4.901049 4.708153 3.597112 2.317619 11 C 4.310515 3.785927 2.498320 1.475943 2.540146 12 C 5.290962 4.543065 3.173272 2.553896 3.738625 13 C 5.527553 4.620757 3.378302 3.215844 4.431042 14 O 4.922903 3.939321 2.925296 3.174892 4.336263 15 H 6.624937 5.715863 4.485043 4.281807 5.451825 16 H 6.292347 5.572859 4.191052 3.488773 4.570521 17 H 4.843321 4.502245 3.319141 2.169467 2.819565 18 H 3.397759 2.146722 1.081365 2.142732 3.376871 19 H 2.156773 1.086020 2.145282 3.417948 3.851439 20 H 1.085644 2.161386 3.406410 3.923501 3.391033 6 7 8 9 10 6 C 0.000000 7 H 1.082573 0.000000 8 N 2.435965 2.594185 0.000000 9 O 3.540171 3.806876 1.233445 0.000000 10 O 2.682789 2.322184 1.230287 2.175882 0.000000 11 C 3.822678 4.675342 2.986387 2.635613 4.192177 12 C 4.963875 5.852875 4.151478 3.581931 5.379779 13 C 5.448853 6.386106 5.048162 4.593939 6.260169 14 O 5.088132 6.057844 5.212328 5.019279 6.358950 15 H 6.512078 7.416261 5.919337 5.305264 7.130035 16 H 5.871506 6.702784 4.737074 3.953362 5.934648 17 H 4.153917 4.860735 2.847616 2.335742 3.955148 18 H 3.867473 4.949558 4.647393 4.873693 5.673529 19 H 3.393652 4.307312 5.322269 6.035121 5.962748 20 H 2.148266 2.500524 4.583568 5.655810 4.713780 11 12 13 14 15 11 C 0.000000 12 C 1.351487 0.000000 13 C 2.552337 1.475801 0.000000 14 O 3.075915 2.416040 1.219001 0.000000 15 H 3.441253 2.167777 1.112023 2.017388 0.000000 16 H 2.082603 1.088583 2.159766 3.299138 2.357637 17 H 1.086085 2.071910 3.476130 4.134534 4.216884 18 H 2.684801 2.939988 2.924522 2.460300 3.963961 19 H 4.642080 5.229619 5.110152 4.281795 6.155813 20 H 5.395966 6.360865 6.520887 5.820691 7.608845 16 17 18 19 20 16 H 0.000000 17 H 2.318021 0.000000 18 H 3.904010 3.579409 0.000000 19 H 6.254750 5.406314 2.463910 0.000000 20 H 7.371571 5.907833 4.297471 2.495087 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464778 2.397866 0.113918 2 6 0 -0.134100 2.570167 -0.270572 3 6 0 0.673650 1.466217 -0.531055 4 6 0 0.188839 0.152555 -0.413040 5 6 0 -1.163474 0.014824 -0.028860 6 6 0 -1.982150 1.112718 0.233350 7 1 0 -3.007352 0.937127 0.533505 8 7 0 -1.773393 -1.312983 0.153846 9 8 0 -1.029467 -2.296457 0.181068 10 8 0 -2.996300 -1.370644 0.275417 11 6 0 1.036201 -0.990359 -0.805635 12 6 0 2.326738 -1.242201 -0.493214 13 6 0 3.205529 -0.538400 0.460925 14 8 0 3.023949 0.560397 0.956541 15 1 0 4.115098 -1.120691 0.725909 16 1 0 2.766127 -2.144834 -0.914170 17 1 0 0.548875 -1.722923 -1.442381 18 1 0 1.701919 1.610453 -0.833067 19 1 0 0.280765 3.568982 -0.369026 20 1 0 -2.095871 3.256090 0.323191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1406403 0.6908636 0.4631668 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 740.0658954614 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.001274 0.000069 -0.004567 Ang= -0.54 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) = -627.460033219 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108894 0.000031005 -0.000081161 2 6 -0.000014120 0.000066855 0.000143287 3 6 0.000231138 -0.000199609 -0.000128637 4 6 -0.000321458 -0.000116789 -0.000099812 5 6 -0.000041709 0.000006085 -0.000093558 6 6 -0.000234209 0.000020982 -0.000071395 7 1 -0.000027186 -0.000001399 0.000042892 8 7 -0.000136490 0.000084852 0.000237726 9 8 0.000105059 -0.000136376 -0.000403467 10 8 0.000298540 -0.000040273 -0.000054573 11 6 0.000222257 0.000135659 0.000357240 12 6 -0.000029738 0.000111866 -0.000069552 13 6 -0.000251308 -0.000087057 0.000305405 14 8 0.000072995 0.000103074 -0.000205466 15 1 0.000047602 0.000010761 -0.000055526 16 1 0.000000006 -0.000005161 -0.000047412 17 1 -0.000026190 0.000057849 0.000031134 18 1 -0.000012608 -0.000017619 0.000164831 19 1 0.000003244 -0.000008011 0.000028889 20 1 0.000005282 -0.000016691 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403467 RMS 0.000141467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723357 RMS 0.000182703 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 14 15 16 17 DE= -8.61D-06 DEPred=-2.07D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 8.80D-02 DXMaxT set to 1.40D+00 ITU= 0 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00094 0.00369 0.00555 0.01351 0.01460 Eigenvalues --- 0.01723 0.01752 0.01764 0.01766 0.01769 Eigenvalues --- 0.01789 0.01894 0.01914 0.02240 0.03104 Eigenvalues --- 0.07784 0.09865 0.15627 0.15918 0.15985 Eigenvalues --- 0.16006 0.16021 0.16083 0.16440 0.20657 Eigenvalues --- 0.21296 0.21997 0.22479 0.23433 0.23692 Eigenvalues --- 0.25027 0.26468 0.27628 0.29843 0.32171 Eigenvalues --- 0.34566 0.34688 0.34746 0.34811 0.34815 Eigenvalues --- 0.34874 0.35197 0.35419 0.38821 0.40104 Eigenvalues --- 0.41427 0.41593 0.41961 0.43387 0.54997 Eigenvalues --- 0.64048 0.74325 0.75815 0.88937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-1.64871770D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48860 0.64474 -0.04067 -0.05325 -0.12180 RFO-DIIS coefs: 0.08238 Iteration 1 RMS(Cart)= 0.01470148 RMS(Int)= 0.00013047 Iteration 2 RMS(Cart)= 0.00014727 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63766 0.00006 0.00006 -0.00008 -0.00002 2.63763 R2 2.62770 -0.00005 -0.00015 0.00014 -0.00001 2.62769 R3 2.05157 -0.00000 0.00002 -0.00002 -0.00000 2.05157 R4 2.63142 -0.00011 -0.00016 0.00004 -0.00012 2.63130 R5 2.05228 0.00001 -0.00003 0.00003 0.00000 2.05228 R6 2.65550 -0.00020 0.00048 -0.00059 -0.00011 2.65540 R7 2.04348 0.00016 -0.00033 0.00024 -0.00009 2.04340 R8 2.66934 0.00037 0.00046 0.00028 0.00074 2.67008 R9 2.78913 0.00024 -0.00068 0.00064 -0.00005 2.78908 R10 2.63504 0.00021 0.00013 -0.00008 0.00005 2.63508 R11 2.78275 0.00035 0.00013 0.00028 0.00041 2.78316 R12 2.04577 -0.00005 -0.00007 0.00002 -0.00004 2.04572 R13 2.33087 -0.00011 -0.00004 -0.00010 -0.00014 2.33073 R14 2.32491 0.00006 -0.00000 0.00008 0.00008 2.32498 R15 2.55394 -0.00015 0.00010 0.00028 0.00038 2.55432 R16 2.05240 0.00001 -0.00008 0.00003 -0.00005 2.05236 R17 2.78886 0.00007 -0.00039 0.00064 0.00025 2.78911 R18 2.05712 -0.00002 -0.00001 -0.00002 -0.00002 2.05710 R19 2.30358 -0.00006 0.00017 -0.00023 -0.00006 2.30351 R20 2.10142 -0.00002 0.00012 -0.00015 -0.00002 2.10139 A1 2.08572 0.00005 0.00009 -0.00003 0.00006 2.08577 A2 2.10564 -0.00002 -0.00014 0.00017 0.00003 2.10567 A3 2.09182 -0.00003 0.00005 -0.00014 -0.00008 2.09174 A4 2.10213 -0.00004 -0.00009 0.00003 -0.00006 2.10207 A5 2.09750 0.00005 -0.00015 0.00031 0.00016 2.09767 A6 2.08355 -0.00001 0.00023 -0.00034 -0.00011 2.08344 A7 2.12385 0.00010 0.00014 0.00013 0.00027 2.12412 A8 2.09220 -0.00005 -0.00000 -0.00031 -0.00031 2.09188 A9 2.06714 -0.00006 -0.00014 0.00018 0.00005 2.06718 A10 2.03117 0.00008 -0.00010 -0.00010 -0.00021 2.03096 A11 2.09843 -0.00072 -0.00068 0.00063 -0.00005 2.09838 A12 2.14894 0.00065 0.00068 -0.00076 -0.00008 2.14886 A13 2.13702 -0.00025 -0.00026 0.00013 -0.00013 2.13689 A14 2.11553 0.00034 0.00112 -0.00038 0.00074 2.11626 A15 2.03024 -0.00010 -0.00088 0.00026 -0.00062 2.02962 A16 2.08644 0.00005 0.00024 -0.00016 0.00007 2.08651 A17 2.12477 -0.00005 0.00009 -0.00021 -0.00011 2.12466 A18 2.07194 -0.00000 -0.00034 0.00037 0.00004 2.07198 A19 2.06223 0.00038 0.00057 -0.00001 0.00056 2.06279 A20 2.05581 0.00016 -0.00002 -0.00006 -0.00008 2.05573 A21 2.16513 -0.00054 -0.00056 0.00008 -0.00049 2.16465 A22 2.25368 -0.00049 0.00107 0.00043 0.00150 2.25518 A23 2.00496 0.00025 -0.00042 -0.00007 -0.00049 2.00446 A24 2.02451 0.00025 -0.00063 -0.00037 -0.00101 2.02350 A25 2.25132 -0.00035 0.00052 0.00141 0.00194 2.25326 A26 2.03818 0.00014 -0.00059 -0.00059 -0.00117 2.03701 A27 1.98788 0.00021 -0.00040 -0.00060 -0.00099 1.98688 A28 2.21934 -0.00029 0.00077 -0.00025 0.00052 2.21986 A29 1.97295 0.00009 -0.00036 -0.00030 -0.00067 1.97228 A30 2.09088 0.00020 -0.00039 0.00054 0.00015 2.09103 D1 -0.00218 0.00002 0.00061 -0.00074 -0.00013 -0.00231 D2 3.13965 0.00003 0.00013 -0.00046 -0.00033 3.13931 D3 3.13558 -0.00001 0.00071 -0.00101 -0.00030 3.13528 D4 -0.00578 -0.00000 0.00023 -0.00073 -0.00050 -0.00627 D5 0.00320 -0.00002 0.00026 0.00041 0.00067 0.00387 D6 3.13639 -0.00003 -0.00010 0.00035 0.00026 3.13665 D7 -3.13459 0.00001 0.00016 0.00067 0.00083 -3.13376 D8 -0.00140 -0.00000 -0.00020 0.00061 0.00042 -0.00098 D9 -0.00479 0.00003 -0.00076 0.00053 -0.00023 -0.00502 D10 3.13632 0.00000 -0.00016 -0.00125 -0.00142 3.13490 D11 3.13656 0.00002 -0.00029 0.00026 -0.00003 3.13653 D12 -0.00551 -0.00001 0.00031 -0.00153 -0.00122 -0.00673 D13 0.01015 -0.00007 0.00004 0.00000 0.00004 0.01019 D14 3.05153 -0.00004 -0.00107 -0.00250 -0.00358 3.04796 D15 -3.13097 -0.00004 -0.00055 0.00176 0.00121 -3.12976 D16 -0.08959 -0.00002 -0.00166 -0.00074 -0.00240 -0.09199 D17 -0.00916 0.00007 0.00086 -0.00034 0.00052 -0.00864 D18 -3.11932 0.00007 0.00181 -0.00068 0.00113 -3.11819 D19 -3.04735 0.00013 0.00209 0.00216 0.00425 -3.04310 D20 0.12567 0.00014 0.00304 0.00182 0.00486 0.13053 D21 0.82755 -0.00013 -0.01619 0.00126 -0.01494 0.81261 D22 -2.30354 -0.00003 -0.01834 0.00309 -0.01525 -2.31879 D23 -2.42127 -0.00015 -0.01743 -0.00138 -0.01881 -2.44008 D24 0.73083 -0.00004 -0.01958 0.00045 -0.01912 0.71170 D25 0.00267 -0.00002 -0.00102 0.00014 -0.00089 0.00179 D26 -3.13077 -0.00001 -0.00068 0.00019 -0.00048 -3.13126 D27 3.11428 -0.00002 -0.00189 0.00045 -0.00144 3.11283 D28 -0.01917 -0.00001 -0.00155 0.00051 -0.00104 -0.02021 D29 0.20552 0.00016 0.02329 0.00076 0.02405 0.22957 D30 -2.94105 0.00001 0.02184 0.00109 0.02293 -2.91812 D31 -2.90648 0.00017 0.02417 0.00044 0.02461 -2.88187 D32 0.23013 0.00001 0.02272 0.00077 0.02349 0.25363 D33 0.14708 -0.00002 0.00192 -0.00012 0.00181 0.14889 D34 -3.11824 0.00002 -0.00291 0.00222 -0.00069 -3.11893 D35 -3.00511 -0.00012 0.00409 -0.00196 0.00213 -3.00298 D36 0.01275 -0.00008 -0.00074 0.00037 -0.00037 0.01238 D37 -0.27428 0.00010 -0.00661 0.00165 -0.00496 -0.27924 D38 2.86192 -0.00003 -0.00663 0.00033 -0.00629 2.85562 D39 2.98811 0.00007 -0.00188 -0.00062 -0.00250 2.98561 D40 -0.15887 -0.00006 -0.00190 -0.00194 -0.00384 -0.16271 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.069269 0.001800 NO RMS Displacement 0.014703 0.001200 NO Predicted change in Energy=-8.126981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037848 0.082717 -0.210840 2 6 0 -0.073222 0.175541 1.177410 3 6 0 1.065352 0.159999 1.978819 4 6 0 2.353602 0.045718 1.429394 5 6 0 2.429851 -0.039452 0.021078 6 6 0 1.296844 -0.022996 -0.791602 7 1 0 1.424570 -0.101562 -1.863716 8 7 0 3.723480 -0.191510 -0.666307 9 8 0 4.711053 -0.489393 0.009837 10 8 0 3.749537 -0.019133 -1.884221 11 6 0 3.543264 0.151170 2.296526 12 6 0 3.788706 -0.441443 3.486330 13 6 0 3.017477 -1.491394 4.180002 14 8 0 1.872709 -1.839784 3.947595 15 1 0 3.593558 -1.990452 4.989718 16 1 0 4.735753 -0.201419 3.966410 17 1 0 4.324142 0.806668 1.922251 18 1 0 0.968712 0.238730 3.052930 19 1 0 -1.050896 0.260662 1.642543 20 1 0 -0.847952 0.088634 -0.838490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395776 0.000000 3 C 2.419989 1.392425 0.000000 4 C 2.838037 2.443323 1.405176 0.000000 5 C 2.406323 2.765628 2.394658 1.412947 0.000000 6 C 1.390514 2.406970 2.786093 2.460546 1.394427 7 H 2.165400 3.401267 3.868143 3.424816 2.137030 8 N 3.723780 4.236622 3.766418 2.514917 1.472786 9 O 4.713264 4.969371 4.194012 2.803401 2.325179 10 O 4.072740 4.901527 4.707442 3.596231 2.317789 11 C 4.310396 3.785761 2.498212 1.475918 2.540411 12 C 5.292707 4.541615 3.170328 2.554963 3.743802 13 C 5.534935 4.620243 3.373885 3.220139 4.444107 14 O 4.935110 3.939810 2.920109 3.182408 4.355358 15 H 6.632262 5.715810 4.481269 4.284785 5.463332 16 H 6.292889 5.571970 4.189628 3.488863 4.572642 17 H 4.842158 4.504433 3.322814 2.169096 2.814021 18 H 3.397505 2.146437 1.081319 2.142672 3.377045 19 H 2.156862 1.086021 2.145162 3.417930 3.851599 20 H 1.085643 2.161391 3.406326 3.923658 3.391055 6 7 8 9 10 6 C 0.000000 7 H 1.082550 0.000000 8 N 2.435706 2.593621 0.000000 9 O 3.537889 3.802839 1.233371 0.000000 10 O 2.685057 2.326518 1.230328 2.175572 0.000000 11 C 3.822732 4.675506 2.988024 2.646318 4.189296 12 C 4.968418 5.858981 4.160663 3.597086 5.387271 13 C 5.462016 6.402775 5.067036 4.611126 6.283173 14 O 5.108066 6.082235 5.237391 5.038422 6.391192 15 H 6.524526 7.432494 5.936639 5.319886 7.152723 16 H 5.873381 6.705540 4.742031 3.967116 5.935969 17 H 4.149443 4.854477 2.838624 2.342393 3.937175 18 H 3.867376 4.949446 4.648288 4.878083 5.672295 19 H 3.393730 4.307318 5.322586 6.035592 5.963262 20 H 2.148211 2.500324 4.583244 5.652991 4.716150 11 12 13 14 15 11 C 0.000000 12 C 1.351690 0.000000 13 C 2.553811 1.475931 0.000000 14 O 3.079072 2.416437 1.218967 0.000000 15 H 3.441272 2.167414 1.112010 2.017434 0.000000 16 H 2.082032 1.088570 2.159196 3.298729 2.356354 17 H 1.086061 2.071428 3.476479 4.137058 4.215090 18 H 2.684796 2.933059 2.908790 2.436772 3.950976 19 H 4.641766 5.226304 5.104905 4.274647 6.151589 20 H 5.395833 6.362676 6.528651 5.833301 7.616929 16 17 18 19 20 16 H 0.000000 17 H 2.316084 0.000000 18 H 3.901124 3.586069 0.000000 19 H 6.252934 5.409934 2.463431 0.000000 20 H 7.372174 5.906591 4.297202 2.495256 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455722 2.403366 0.113409 2 6 0 -0.121908 2.568090 -0.263419 3 6 0 0.680989 1.459559 -0.519078 4 6 0 0.188459 0.148614 -0.403521 5 6 0 -1.167117 0.018531 -0.026808 6 6 0 -1.981133 1.121216 0.229880 7 1 0 -3.009096 0.951653 0.523915 8 7 0 -1.786129 -1.305500 0.154477 9 8 0 -1.046963 -2.291073 0.213506 10 8 0 -3.012046 -1.358006 0.244357 11 6 0 1.030223 -0.998639 -0.795412 12 6 0 2.323312 -1.252107 -0.494182 13 6 0 3.215296 -0.547196 0.447007 14 8 0 3.046295 0.556570 0.935905 15 1 0 4.122064 -1.135006 0.709339 16 1 0 2.754527 -2.159573 -0.913163 17 1 0 0.535237 -1.734961 -1.421788 18 1 0 1.711332 1.598239 -0.816423 19 1 0 0.299255 3.564467 -0.359830 20 1 0 -2.083100 3.265146 0.319206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1452806 0.6874494 0.4611590 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 739.7143807229 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000623 -0.000388 0.002204 Ang= 0.27 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) = -627.460041402 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000015509 0.000013893 0.000000173 2 6 -0.000066600 -0.000009954 0.000000484 3 6 0.000120124 -0.000023523 -0.000006277 4 6 -0.000116794 0.000010204 -0.000065712 5 6 -0.000058671 -0.000036273 -0.000028343 6 6 0.000005486 -0.000004954 -0.000007930 7 1 -0.000013389 0.000007813 -0.000001594 8 7 0.000059584 0.000079807 0.000165087 9 8 -0.000044106 -0.000019824 0.000021439 10 8 0.000047376 -0.000020674 -0.000099058 11 6 0.000063533 -0.000060771 0.000076826 12 6 0.000015766 0.000053110 -0.000076534 13 6 -0.000054520 -0.000016859 0.000140931 14 8 -0.000008479 0.000021169 -0.000097879 15 1 0.000006670 0.000022297 -0.000031336 16 1 0.000016355 -0.000006342 -0.000023246 17 1 0.000051759 0.000022327 -0.000039775 18 1 -0.000010400 -0.000027604 0.000066808 19 1 0.000001422 -0.000000359 0.000011734 20 1 0.000000393 -0.000003480 -0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165087 RMS 0.000052418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255889 RMS 0.000060897 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 14 15 16 17 18 DE= -8.18D-06 DEPred=-8.13D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 2.3552D+00 1.8041D-01 Trust test= 1.01D+00 RLast= 6.01D-02 DXMaxT set to 1.40D+00 ITU= 1 0 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00103 0.00327 0.00594 0.01350 0.01486 Eigenvalues --- 0.01732 0.01755 0.01764 0.01766 0.01772 Eigenvalues --- 0.01788 0.01887 0.01996 0.02286 0.03140 Eigenvalues --- 0.07781 0.09828 0.15598 0.15900 0.15983 Eigenvalues --- 0.16008 0.16023 0.16086 0.16487 0.20733 Eigenvalues --- 0.21374 0.21979 0.22466 0.23342 0.23885 Eigenvalues --- 0.24994 0.26282 0.27646 0.29653 0.31601 Eigenvalues --- 0.34558 0.34702 0.34760 0.34811 0.34815 Eigenvalues --- 0.34862 0.35106 0.35352 0.38588 0.39887 Eigenvalues --- 0.41244 0.41536 0.41863 0.43480 0.55138 Eigenvalues --- 0.64764 0.75652 0.76505 0.91190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.06996563D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67595 0.13510 0.27015 -0.14843 0.08861 RFO-DIIS coefs: -0.03741 0.01603 Iteration 1 RMS(Cart)= 0.00337944 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63763 0.00005 0.00006 -0.00005 0.00001 2.63765 R2 2.62769 0.00006 -0.00009 0.00018 0.00009 2.62779 R3 2.05157 0.00000 0.00001 -0.00001 0.00000 2.05157 R4 2.63130 0.00006 -0.00005 0.00010 0.00005 2.63135 R5 2.05228 0.00000 -0.00001 0.00001 0.00000 2.05228 R6 2.65540 -0.00006 0.00021 -0.00031 -0.00010 2.65530 R7 2.04340 0.00007 -0.00006 0.00009 0.00003 2.04343 R8 2.67008 -0.00010 -0.00001 0.00013 0.00012 2.67020 R9 2.78908 0.00005 -0.00017 0.00011 -0.00005 2.78903 R10 2.63508 0.00002 0.00011 -0.00015 -0.00004 2.63505 R11 2.78316 0.00001 0.00007 -0.00001 0.00007 2.78323 R12 2.04572 -0.00000 -0.00001 0.00000 -0.00001 2.04572 R13 2.33073 -0.00002 0.00019 -0.00027 -0.00008 2.33065 R14 2.32498 0.00010 0.00000 0.00006 0.00006 2.32504 R15 2.55432 -0.00011 -0.00007 0.00009 0.00002 2.55434 R16 2.05236 0.00006 -0.00001 0.00003 0.00003 2.05238 R17 2.78911 0.00002 -0.00022 0.00031 0.00009 2.78920 R18 2.05710 0.00000 -0.00001 0.00002 0.00001 2.05711 R19 2.30351 0.00002 0.00007 -0.00003 0.00004 2.30355 R20 2.10139 -0.00003 0.00003 -0.00007 -0.00004 2.10136 A1 2.08577 0.00001 0.00003 0.00001 0.00004 2.08581 A2 2.10567 0.00000 -0.00007 0.00009 0.00002 2.10569 A3 2.09174 -0.00001 0.00004 -0.00010 -0.00006 2.09168 A4 2.10207 -0.00002 -0.00003 0.00002 -0.00002 2.10206 A5 2.09767 0.00002 -0.00010 0.00019 0.00009 2.09775 A6 2.08344 -0.00000 0.00013 -0.00020 -0.00007 2.08337 A7 2.12412 -0.00003 -0.00001 0.00000 -0.00000 2.12412 A8 2.09188 0.00001 0.00014 -0.00024 -0.00010 2.09178 A9 2.06718 0.00002 -0.00013 0.00023 0.00011 2.06729 A10 2.03096 0.00008 0.00004 -0.00001 0.00003 2.03100 A11 2.09838 0.00003 -0.00051 0.00073 0.00022 2.09860 A12 2.14886 -0.00010 0.00047 -0.00071 -0.00025 2.14861 A13 2.13689 0.00001 -0.00012 0.00012 0.00000 2.13689 A14 2.11626 -0.00026 0.00025 -0.00037 -0.00012 2.11615 A15 2.02962 0.00024 -0.00014 0.00024 0.00010 2.02973 A16 2.08651 -0.00004 0.00009 -0.00014 -0.00005 2.08646 A17 2.12466 0.00001 0.00007 -0.00011 -0.00004 2.12462 A18 2.07198 0.00003 -0.00016 0.00025 0.00010 2.07208 A19 2.06279 -0.00011 0.00025 -0.00027 -0.00001 2.06277 A20 2.05573 0.00011 0.00017 -0.00016 0.00001 2.05575 A21 2.16465 -0.00001 -0.00043 0.00043 -0.00000 2.16465 A22 2.25518 -0.00013 -0.00018 0.00042 0.00025 2.25543 A23 2.00446 0.00006 0.00009 -0.00017 -0.00008 2.00438 A24 2.02350 0.00007 0.00009 -0.00025 -0.00016 2.02334 A25 2.25326 -0.00015 -0.00055 0.00093 0.00037 2.25363 A26 2.03701 0.00006 0.00015 -0.00039 -0.00024 2.03676 A27 1.98688 0.00009 0.00028 -0.00044 -0.00016 1.98672 A28 2.21986 -0.00012 0.00003 0.00003 0.00005 2.21991 A29 1.97228 0.00003 -0.00004 -0.00003 -0.00007 1.97221 A30 2.09103 0.00008 0.00002 -0.00000 0.00001 2.09104 D1 -0.00231 0.00001 0.00024 -0.00001 0.00023 -0.00208 D2 3.13931 0.00001 0.00017 -0.00000 0.00016 3.13948 D3 3.13528 0.00000 0.00027 -0.00028 -0.00001 3.13527 D4 -0.00627 0.00000 0.00020 -0.00027 -0.00007 -0.00635 D5 0.00387 -0.00000 -0.00011 0.00012 0.00002 0.00389 D6 3.13665 -0.00000 -0.00018 0.00012 -0.00006 3.13659 D7 -3.13376 0.00000 -0.00014 0.00039 0.00025 -3.13350 D8 -0.00098 0.00000 -0.00021 0.00038 0.00017 -0.00080 D9 -0.00502 -0.00000 -0.00012 -0.00004 -0.00016 -0.00518 D10 3.13490 0.00001 0.00026 -0.00017 0.00008 3.13499 D11 3.13653 -0.00000 -0.00004 -0.00005 -0.00009 3.13644 D12 -0.00673 0.00001 0.00033 -0.00018 0.00015 -0.00658 D13 0.01019 -0.00001 -0.00014 -0.00002 -0.00015 0.01004 D14 3.04796 0.00000 -0.00009 0.00002 -0.00008 3.04788 D15 -3.12976 -0.00002 -0.00051 0.00011 -0.00039 -3.13015 D16 -0.09199 -0.00001 -0.00046 0.00015 -0.00032 -0.09231 D17 -0.00864 0.00001 0.00028 0.00013 0.00041 -0.00823 D18 -3.11819 0.00000 0.00048 0.00035 0.00083 -3.11736 D19 -3.04310 -0.00001 0.00031 0.00000 0.00030 -3.04280 D20 0.13053 -0.00001 0.00051 0.00022 0.00072 0.13125 D21 0.81261 -0.00007 -0.00456 0.00016 -0.00440 0.80822 D22 -2.31879 -0.00006 -0.00446 -0.00043 -0.00489 -2.32368 D23 -2.44008 -0.00004 -0.00455 0.00025 -0.00430 -2.44438 D24 0.71170 -0.00004 -0.00445 -0.00034 -0.00479 0.70691 D25 0.00179 -0.00001 -0.00016 -0.00019 -0.00035 0.00144 D26 -3.13126 -0.00001 -0.00009 -0.00018 -0.00027 -3.13153 D27 3.11283 -0.00001 -0.00035 -0.00040 -0.00075 3.11208 D28 -0.02021 -0.00001 -0.00028 -0.00039 -0.00067 -0.02089 D29 0.22957 0.00003 0.00409 -0.00019 0.00390 0.23347 D30 -2.91812 -0.00002 0.00367 -0.00015 0.00352 -2.91460 D31 -2.88187 0.00002 0.00428 0.00001 0.00430 -2.87757 D32 0.25363 -0.00003 0.00386 0.00005 0.00392 0.25754 D33 0.14889 -0.00003 0.00069 -0.00068 0.00000 0.14890 D34 -3.11893 -0.00001 -0.00057 0.00025 -0.00032 -3.11925 D35 -3.00298 -0.00004 0.00059 -0.00008 0.00050 -3.00248 D36 0.01238 -0.00002 -0.00067 0.00084 0.00017 0.01256 D37 -0.27924 0.00005 0.00068 0.00067 0.00135 -0.27789 D38 2.85562 -0.00000 0.00063 0.00055 0.00119 2.85681 D39 2.98561 0.00004 0.00191 -0.00024 0.00168 2.98729 D40 -0.16271 -0.00001 0.00187 -0.00035 0.00151 -0.16120 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012973 0.001800 NO RMS Displacement 0.003379 0.001200 NO Predicted change in Energy=-7.658379D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037875 0.083000 -0.210926 2 6 0 -0.072931 0.173393 1.177512 3 6 0 1.065871 0.157145 1.978630 4 6 0 2.353990 0.044365 1.428721 5 6 0 2.429963 -0.038748 0.020205 6 6 0 1.296805 -0.021274 -0.792209 7 1 0 1.424236 -0.098000 -1.864487 8 7 0 3.723540 -0.190148 -0.667502 9 8 0 4.710213 -0.493389 0.007496 10 8 0 3.750313 -0.012268 -1.884641 11 6 0 3.543991 0.149085 2.295427 12 6 0 3.788688 -0.441471 3.486416 13 6 0 3.015972 -1.488435 4.183043 14 8 0 1.870860 -1.836244 3.951352 15 1 0 3.591301 -1.985757 4.994331 16 1 0 4.736584 -0.202379 3.965296 17 1 0 4.326344 0.801829 1.919384 18 1 0 0.969335 0.233916 3.052907 19 1 0 -1.050505 0.257217 1.643095 20 1 0 -0.848061 0.089462 -0.838380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395783 0.000000 3 C 2.420006 1.392453 0.000000 4 C 2.838014 2.443297 1.405122 0.000000 5 C 2.406310 2.765654 2.394692 1.413010 0.000000 6 C 1.390564 2.407047 2.786165 2.460585 1.394406 7 H 2.165415 3.401312 3.868213 3.424899 2.137068 8 N 3.723869 4.236677 3.766408 2.514919 1.472822 9 O 4.712820 4.969105 4.194019 2.803721 2.325167 10 O 4.073401 4.901882 4.707419 3.596011 2.317857 11 C 4.310339 3.785822 2.498300 1.475889 2.540271 12 C 5.292826 4.541057 3.169462 2.555094 3.744722 13 C 5.535832 4.619113 3.371982 3.220867 4.446821 14 O 4.936384 3.938420 2.917745 3.183358 4.358613 15 H 6.633347 5.714598 4.479317 4.285547 5.466396 16 H 6.292864 5.571748 4.189300 3.488818 4.572857 17 H 4.842097 4.505433 3.324125 2.169028 2.812421 18 H 3.397499 2.146413 1.081335 2.142703 3.377138 19 H 2.156923 1.086022 2.145145 3.417872 3.851626 20 H 1.085644 2.161410 3.406356 3.923635 3.391025 6 7 8 9 10 6 C 0.000000 7 H 1.082546 0.000000 8 N 2.435798 2.593851 0.000000 9 O 3.537481 3.802407 1.233329 0.000000 10 O 2.685738 2.327743 1.230360 2.175562 0.000000 11 C 3.822612 4.675393 2.987686 2.647164 4.188266 12 C 4.969173 5.860100 4.162024 3.599277 5.388316 13 C 5.464543 6.406212 5.070896 4.614733 6.287695 14 O 5.111265 6.086456 5.241743 5.041745 6.396722 15 H 6.527477 7.436612 5.941217 5.324252 7.158227 16 H 5.873562 6.705886 4.742280 3.968572 5.935540 17 H 4.148294 4.852793 2.835378 2.340996 3.932579 18 H 3.867464 4.949533 4.648325 4.878286 5.672198 19 H 3.393837 4.307395 5.322640 6.035269 5.963673 20 H 2.148220 2.500275 4.583331 5.652401 4.716996 11 12 13 14 15 11 C 0.000000 12 C 1.351698 0.000000 13 C 2.554088 1.475978 0.000000 14 O 3.079446 2.416531 1.218989 0.000000 15 H 3.441493 2.167392 1.111990 2.017444 0.000000 16 H 2.081890 1.088576 2.159134 3.298801 2.356062 17 H 1.086075 2.071342 3.476569 4.137357 4.215000 18 H 2.685112 2.931353 2.903863 2.430125 3.945983 19 H 4.641834 5.225303 5.102438 4.271416 6.148828 20 H 5.395779 6.362798 6.529563 5.834587 7.618070 16 17 18 19 20 16 H 0.000000 17 H 2.315704 0.000000 18 H 3.900637 3.588441 0.000000 19 H 6.252539 5.411418 2.463304 0.000000 20 H 7.372160 5.906538 4.297198 2.495364 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453113 2.404840 0.112898 2 6 0 -0.118463 2.567517 -0.261873 3 6 0 0.683059 1.457723 -0.516521 4 6 0 0.188316 0.147597 -0.401774 5 6 0 -1.167992 0.019566 -0.026760 6 6 0 -1.980728 1.123473 0.228615 7 1 0 -3.009395 0.955577 0.521124 8 7 0 -1.788881 -1.303627 0.154514 9 8 0 -1.050760 -2.289568 0.219327 10 8 0 -3.015261 -1.354999 0.239003 11 6 0 1.028517 -1.001126 -0.792602 12 6 0 2.322075 -1.254950 -0.493653 13 6 0 3.217180 -0.548856 0.443753 14 8 0 3.050023 0.555681 0.931594 15 1 0 4.124494 -1.136621 0.704208 16 1 0 2.751280 -2.163996 -0.911283 17 1 0 0.531527 -1.738882 -1.415719 18 1 0 1.714097 1.594914 -0.812197 19 1 0 0.304496 3.563207 -0.357539 20 1 0 -2.079450 3.267564 0.317916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1463244 0.6869145 0.4608086 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 739.6789357423 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000195 -0.000068 0.000539 Ang= 0.07 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) = -627.460042107 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000013268 0.000001687 0.000004260 2 6 -0.000043234 -0.000008908 -0.000016887 3 6 0.000040517 0.000018590 0.000015477 4 6 -0.000051407 -0.000001115 -0.000045163 5 6 -0.000041482 -0.000044709 -0.000008124 6 6 0.000018018 0.000006013 0.000010591 7 1 -0.000005666 0.000002733 -0.000010426 8 7 0.000017413 0.000082349 0.000089479 9 8 -0.000007622 -0.000022552 0.000054562 10 8 0.000010379 -0.000012885 -0.000069169 11 6 0.000032802 -0.000057467 -0.000012689 12 6 0.000028756 -0.000002912 -0.000019425 13 6 -0.000028498 0.000017111 0.000096900 14 8 0.000008131 -0.000007733 -0.000045226 15 1 0.000008118 0.000012453 -0.000032392 16 1 0.000004061 0.000000808 -0.000008683 17 1 0.000030357 0.000021516 -0.000015476 18 1 -0.000006234 -0.000007156 0.000015650 19 1 -0.000000002 0.000000719 0.000001573 20 1 -0.000001138 0.000001459 -0.000004829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096900 RMS 0.000031414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191445 RMS 0.000039824 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 14 15 16 17 18 19 DE= -7.05D-07 DEPred=-7.66D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 1.26D-02 DXMaxT set to 1.40D+00 ITU= 0 1 0 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00106 0.00292 0.00685 0.01353 0.01507 Eigenvalues --- 0.01739 0.01755 0.01759 0.01766 0.01767 Eigenvalues --- 0.01779 0.01844 0.02021 0.02299 0.03116 Eigenvalues --- 0.07620 0.09726 0.15473 0.15856 0.15986 Eigenvalues --- 0.16009 0.16028 0.16084 0.16478 0.20699 Eigenvalues --- 0.21399 0.22003 0.22438 0.23249 0.24098 Eigenvalues --- 0.24990 0.26578 0.28106 0.29937 0.33592 Eigenvalues --- 0.34587 0.34635 0.34736 0.34811 0.34815 Eigenvalues --- 0.34875 0.35123 0.36144 0.38069 0.39718 Eigenvalues --- 0.41504 0.41769 0.43354 0.44087 0.55479 Eigenvalues --- 0.65079 0.75539 0.78283 0.86978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.29073104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32613 -0.30900 0.02227 -0.00846 -0.10181 RFO-DIIS coefs: 0.07186 0.01430 -0.01529 Iteration 1 RMS(Cart)= 0.00240966 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63765 0.00003 -0.00001 -0.00001 -0.00002 2.63763 R2 2.62779 0.00003 0.00007 0.00002 0.00009 2.62788 R3 2.05157 0.00000 0.00000 0.00000 0.00001 2.05158 R4 2.63135 0.00005 0.00005 0.00006 0.00011 2.63146 R5 2.05228 0.00000 0.00001 -0.00001 -0.00000 2.05228 R6 2.65530 -0.00000 -0.00008 -0.00001 -0.00009 2.65521 R7 2.04343 0.00002 0.00004 -0.00002 0.00003 2.04345 R8 2.67020 -0.00009 0.00011 -0.00005 0.00005 2.67026 R9 2.78903 0.00004 0.00001 -0.00001 0.00000 2.78903 R10 2.63505 -0.00001 0.00000 -0.00009 -0.00009 2.63496 R11 2.78323 -0.00002 0.00015 -0.00013 0.00002 2.78325 R12 2.04572 0.00001 0.00000 0.00001 0.00001 2.04573 R13 2.33065 0.00003 0.00011 -0.00011 0.00000 2.33066 R14 2.32504 0.00007 0.00006 0.00001 0.00006 2.32511 R15 2.55434 -0.00001 -0.00001 0.00002 0.00001 2.55435 R16 2.05238 0.00004 0.00002 0.00002 0.00003 2.05242 R17 2.78920 0.00000 0.00001 -0.00001 -0.00000 2.78919 R18 2.05711 -0.00000 0.00000 0.00001 0.00001 2.05712 R19 2.30355 0.00000 0.00004 -0.00002 0.00002 2.30358 R20 2.10136 -0.00003 -0.00003 -0.00004 -0.00007 2.10129 A1 2.08581 0.00000 0.00000 0.00002 0.00002 2.08583 A2 2.10569 0.00000 0.00002 0.00002 0.00004 2.10572 A3 2.09168 -0.00000 -0.00002 -0.00003 -0.00006 2.09162 A4 2.10206 -0.00001 0.00001 0.00000 0.00001 2.10206 A5 2.09775 0.00001 0.00005 0.00001 0.00006 2.09781 A6 2.08337 0.00000 -0.00006 -0.00001 -0.00007 2.08331 A7 2.12412 -0.00003 -0.00000 -0.00004 -0.00004 2.12408 A8 2.09178 0.00001 -0.00002 -0.00006 -0.00008 2.09170 A9 2.06729 0.00002 0.00002 0.00010 0.00012 2.06741 A10 2.03100 0.00003 0.00003 -0.00002 0.00001 2.03101 A11 2.09860 0.00011 0.00006 0.00028 0.00034 2.09894 A12 2.14861 -0.00014 -0.00011 -0.00028 -0.00039 2.14822 A13 2.13689 0.00004 -0.00002 0.00009 0.00007 2.13696 A14 2.11615 -0.00019 -0.00003 -0.00018 -0.00021 2.11594 A15 2.02973 0.00015 0.00005 0.00009 0.00015 2.02987 A16 2.08646 -0.00003 -0.00001 -0.00006 -0.00007 2.08639 A17 2.12462 0.00001 -0.00004 -0.00001 -0.00005 2.12457 A18 2.07208 0.00002 0.00005 0.00006 0.00012 2.07219 A19 2.06277 -0.00009 0.00008 -0.00011 -0.00003 2.06275 A20 2.05575 0.00006 0.00006 -0.00005 0.00000 2.05575 A21 2.16465 0.00003 -0.00014 0.00016 0.00002 2.16467 A22 2.25543 0.00004 -0.00003 0.00029 0.00027 2.25569 A23 2.00438 -0.00002 0.00008 -0.00016 -0.00008 2.00431 A24 2.02334 -0.00002 -0.00006 -0.00013 -0.00019 2.02315 A25 2.25363 -0.00001 0.00007 0.00023 0.00030 2.25393 A26 2.03676 -0.00000 -0.00005 -0.00011 -0.00016 2.03660 A27 1.98672 0.00001 -0.00001 -0.00010 -0.00011 1.98661 A28 2.21991 -0.00003 -0.00006 0.00007 0.00001 2.21993 A29 1.97221 -0.00001 -0.00007 -0.00002 -0.00009 1.97212 A30 2.09104 0.00004 0.00013 -0.00005 0.00008 2.09112 D1 -0.00208 0.00000 -0.00001 0.00018 0.00018 -0.00191 D2 3.13948 -0.00000 0.00000 -0.00004 -0.00003 3.13945 D3 3.13527 0.00000 -0.00010 0.00032 0.00022 3.13549 D4 -0.00635 0.00000 -0.00009 0.00010 0.00001 -0.00634 D5 0.00389 0.00000 0.00006 0.00013 0.00019 0.00408 D6 3.13659 0.00000 0.00002 0.00016 0.00018 3.13677 D7 -3.13350 0.00000 0.00015 -0.00000 0.00015 -3.13335 D8 -0.00080 0.00000 0.00011 0.00002 0.00014 -0.00067 D9 -0.00518 -0.00001 0.00000 -0.00036 -0.00036 -0.00554 D10 3.13499 -0.00000 -0.00007 0.00002 -0.00005 3.13494 D11 3.13644 -0.00000 -0.00001 -0.00014 -0.00015 3.13629 D12 -0.00658 0.00000 -0.00008 0.00024 0.00016 -0.00642 D13 0.01004 0.00001 -0.00005 0.00020 0.00015 0.01019 D14 3.04788 -0.00001 -0.00034 0.00007 -0.00027 3.04760 D15 -3.13015 -0.00000 0.00002 -0.00017 -0.00015 -3.13030 D16 -0.09231 -0.00001 -0.00026 -0.00031 -0.00058 -0.09289 D17 -0.00823 -0.00000 0.00010 0.00012 0.00022 -0.00800 D18 -3.11736 -0.00001 0.00018 -0.00020 -0.00002 -3.11739 D19 -3.04280 -0.00000 0.00040 0.00023 0.00062 -3.04219 D20 0.13125 -0.00002 0.00047 -0.00010 0.00037 0.13161 D21 0.80822 -0.00001 -0.00287 0.00022 -0.00266 0.80556 D22 -2.32368 -0.00001 -0.00251 0.00002 -0.00249 -2.32617 D23 -2.44438 -0.00002 -0.00317 0.00009 -0.00309 -2.44747 D24 0.70691 -0.00001 -0.00281 -0.00011 -0.00292 0.70399 D25 0.00144 -0.00000 -0.00011 -0.00029 -0.00040 0.00104 D26 -3.13153 -0.00000 -0.00007 -0.00031 -0.00039 -3.13191 D27 3.11208 0.00000 -0.00018 0.00002 -0.00017 3.11191 D28 -0.02089 0.00000 -0.00015 -0.00001 -0.00016 -0.02104 D29 0.23347 0.00002 0.00304 0.00030 0.00334 0.23681 D30 -2.91460 -0.00002 0.00286 -0.00000 0.00286 -2.91174 D31 -2.87757 0.00001 0.00312 -0.00001 0.00311 -2.87446 D32 0.25754 -0.00003 0.00294 -0.00031 0.00263 0.26017 D33 0.14890 -0.00000 0.00009 -0.00018 -0.00009 0.14881 D34 -3.11925 0.00000 0.00005 0.00008 0.00013 -3.11912 D35 -3.00248 -0.00001 -0.00028 0.00003 -0.00025 -3.00274 D36 0.01256 -0.00000 -0.00032 0.00029 -0.00003 0.01252 D37 -0.27789 0.00004 0.00144 0.00029 0.00173 -0.27616 D38 2.85681 -0.00001 0.00138 0.00004 0.00143 2.85824 D39 2.98729 0.00003 0.00149 0.00003 0.00152 2.98880 D40 -0.16120 -0.00002 0.00142 -0.00021 0.00121 -0.15998 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009775 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-1.980932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037806 0.083341 -0.211176 2 6 0 -0.072929 0.172038 1.177369 3 6 0 1.065975 0.155162 1.978427 4 6 0 2.354004 0.042994 1.428299 5 6 0 2.429866 -0.038641 0.019662 6 6 0 1.296746 -0.020088 -0.792703 7 1 0 1.424058 -0.095332 -1.865108 8 7 0 3.723547 -0.189256 -0.668045 9 8 0 4.709429 -0.496651 0.006231 10 8 0 3.751063 -0.007096 -1.884569 11 6 0 3.544393 0.147305 2.294526 12 6 0 3.788901 -0.441679 3.486338 13 6 0 3.015402 -1.486458 4.185370 14 8 0 1.870250 -1.834420 3.954047 15 1 0 3.590284 -1.981993 4.998021 16 1 0 4.737327 -0.202849 3.964311 17 1 0 4.327465 0.798537 1.917308 18 1 0 0.969398 0.230670 3.052803 19 1 0 -1.050456 0.255217 1.643165 20 1 0 -0.848145 0.090496 -0.838607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395774 0.000000 3 C 2.420052 1.392509 0.000000 4 C 2.838007 2.443281 1.405077 0.000000 5 C 2.406266 2.765620 2.394686 1.413039 0.000000 6 C 1.390612 2.407095 2.786239 2.460615 1.394360 7 H 2.165435 3.401341 3.868298 3.424977 2.137106 8 N 3.723939 4.236663 3.766315 2.514806 1.472833 9 O 4.712507 4.968869 4.193945 2.803841 2.325159 10 O 4.073904 4.902087 4.707309 3.595744 2.317898 11 C 4.310312 3.785983 2.498507 1.475891 2.540031 12 C 5.293200 4.541114 3.169281 2.555261 3.745299 13 C 5.537144 4.619142 3.371318 3.221507 4.448838 14 O 4.938091 3.938497 2.916911 3.184038 4.360892 15 H 6.634865 5.714574 4.478562 4.286242 5.468752 16 H 6.293019 5.571906 4.189359 3.488842 4.572920 17 H 4.841809 4.505937 3.324903 2.168991 2.811193 18 H 3.397518 2.146424 1.081348 2.142748 3.377195 19 H 2.156951 1.086022 2.145155 3.417829 3.851591 20 H 1.085647 2.161427 3.406422 3.923631 3.390967 6 7 8 9 10 6 C 0.000000 7 H 1.082554 0.000000 8 N 2.435882 2.594115 0.000000 9 O 3.537204 3.802188 1.233330 0.000000 10 O 2.686263 2.328759 1.230394 2.175604 0.000000 11 C 3.822424 4.675174 2.987005 2.647316 4.187050 12 C 4.969786 5.860923 4.162558 3.600214 5.388593 13 C 5.466739 6.409048 5.073445 4.616779 6.290776 14 O 5.113936 6.089835 5.244522 5.043394 6.400469 15 H 6.530074 7.440065 5.944406 5.326978 7.162130 16 H 5.873685 6.706074 4.742010 3.969067 5.934680 17 H 4.147235 4.851334 2.832755 2.340005 3.928810 18 H 3.867552 4.949631 4.648268 4.878364 5.672022 19 H 3.393907 4.307446 5.322626 6.034993 5.963916 20 H 2.148230 2.500228 4.583417 5.652001 4.717655 11 12 13 14 15 11 C 0.000000 12 C 1.351703 0.000000 13 C 2.554272 1.475977 0.000000 14 O 3.079610 2.416547 1.219000 0.000000 15 H 3.441642 2.167302 1.111955 2.017468 0.000000 16 H 2.081797 1.088581 2.159060 3.298826 2.355762 17 H 1.086093 2.071242 3.476610 4.137472 4.214923 18 H 2.685617 2.930803 2.901271 2.426596 3.943196 19 H 4.642042 5.225163 5.101709 4.270512 6.147896 20 H 5.395752 6.363219 6.531012 5.836480 7.619782 16 17 18 19 20 16 H 0.000000 17 H 2.315380 0.000000 18 H 3.900779 3.590047 0.000000 19 H 6.252676 5.412243 2.463227 0.000000 20 H 7.372351 5.906210 4.297229 2.495447 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452454 2.405459 0.112655 2 6 0 -0.117335 2.567335 -0.260760 3 6 0 0.683777 1.457024 -0.514749 4 6 0 0.188186 0.147247 -0.400236 5 6 0 -1.168544 0.020048 -0.026361 6 6 0 -1.980980 1.124375 0.227910 7 1 0 -3.010106 0.957175 0.519226 8 7 0 -1.790097 -1.302906 0.154473 9 8 0 -1.052178 -2.288706 0.223585 10 8 0 -3.016794 -1.354143 0.234828 11 6 0 1.027485 -1.002312 -0.790554 12 6 0 2.321456 -1.256257 -0.493481 13 6 0 3.218878 -0.549328 0.441075 14 8 0 3.052639 0.555397 0.928834 15 1 0 4.126942 -1.136775 0.699476 16 1 0 2.749404 -2.166123 -0.910632 17 1 0 0.529278 -1.740852 -1.411799 18 1 0 1.715186 1.593694 -0.809421 19 1 0 0.306352 3.562747 -0.356091 20 1 0 -2.078537 3.268540 0.316961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1469535 0.6865624 0.4605594 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 739.6508307540 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000091 -0.000065 0.000201 Ang= 0.03 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) = -627.460042336 A.U. after 9 cycles NFock= 9 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 -0.000001662 -0.000002125 -0.000005100 2 6 -0.000007921 0.000001328 -0.000004056 3 6 -0.000025916 0.000011488 0.000024434 4 6 0.000005361 0.000016652 -0.000042889 5 6 -0.000003838 -0.000017390 0.000011397 6 6 0.000002616 0.000003696 0.000007818 7 1 0.000001535 -0.000001998 -0.000009068 8 7 -0.000000628 0.000027927 0.000024022 9 8 -0.000006159 -0.000005718 0.000047971 10 8 -0.000008409 0.000000332 -0.000027683 11 6 -0.000005497 -0.000038332 -0.000029953 12 6 0.000034120 -0.000013701 0.000016679 13 6 -0.000006397 0.000018801 0.000039394 14 8 0.000008662 -0.000017180 -0.000008535 15 1 0.000005322 -0.000000443 -0.000015122 16 1 -0.000002321 0.000003895 -0.000002683 17 1 0.000014977 0.000008483 -0.000007712 18 1 0.000000012 0.000003521 -0.000013398 19 1 -0.000001636 0.000000778 -0.000004626 20 1 -0.000002221 -0.000000015 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047971 RMS 0.000016393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102431 RMS 0.000028942 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 14 15 16 17 18 19 20 DE= -2.29D-07 DEPred=-1.98D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.86D-03 DXMaxT set to 1.40D+00 ITU= 0 0 1 0 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 0 Eigenvalues --- 0.00109 0.00274 0.00667 0.01358 0.01521 Eigenvalues --- 0.01737 0.01759 0.01766 0.01766 0.01775 Eigenvalues --- 0.01804 0.01837 0.02082 0.02311 0.03204 Eigenvalues --- 0.07825 0.09764 0.15586 0.15817 0.15987 Eigenvalues --- 0.16010 0.16027 0.16087 0.16570 0.20788 Eigenvalues --- 0.21493 0.22043 0.22384 0.23308 0.23996 Eigenvalues --- 0.24990 0.26535 0.28054 0.30039 0.33542 Eigenvalues --- 0.34480 0.34672 0.34770 0.34813 0.34816 Eigenvalues --- 0.34878 0.35252 0.36021 0.37759 0.39705 Eigenvalues --- 0.41506 0.41791 0.43218 0.44929 0.55540 Eigenvalues --- 0.63508 0.74023 0.75848 0.81597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.42944124D-07. 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: 1.70502 -1.06867 0.23488 0.08270 0.05986 RFO-DIIS coefs: -0.01377 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064073 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63763 0.00001 -0.00000 0.00002 0.00002 2.63765 R2 2.62788 0.00000 0.00000 0.00002 0.00002 2.62790 R3 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R4 2.63146 0.00002 0.00005 -0.00001 0.00004 2.63150 R5 2.05228 -0.00000 -0.00000 0.00000 -0.00000 2.05228 R6 2.65521 0.00003 0.00003 -0.00003 0.00000 2.65521 R7 2.04345 -0.00001 -0.00000 0.00002 0.00001 2.04346 R8 2.67026 -0.00006 -0.00007 0.00002 -0.00006 2.67020 R9 2.78903 0.00003 0.00001 0.00010 0.00010 2.78913 R10 2.63496 -0.00001 -0.00004 0.00002 -0.00002 2.63494 R11 2.78325 -0.00004 -0.00005 -0.00001 -0.00006 2.78319 R12 2.04573 0.00001 0.00002 0.00000 0.00002 2.04575 R13 2.33066 0.00002 0.00007 -0.00005 0.00002 2.33068 R14 2.32511 0.00003 0.00001 0.00002 0.00003 2.32514 R15 2.55435 0.00004 -0.00003 0.00004 0.00000 2.55435 R16 2.05242 0.00002 0.00001 0.00002 0.00004 2.05246 R17 2.78919 0.00000 -0.00010 0.00009 -0.00001 2.78918 R18 2.05712 -0.00000 0.00000 -0.00001 -0.00000 2.05712 R19 2.30358 -0.00000 0.00001 -0.00000 0.00000 2.30358 R20 2.10129 -0.00001 -0.00002 -0.00000 -0.00003 2.10127 A1 2.08583 -0.00000 0.00000 0.00001 0.00001 2.08584 A2 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A3 2.09162 0.00000 -0.00000 -0.00001 -0.00001 2.09161 A4 2.10206 0.00000 0.00001 0.00001 0.00002 2.10209 A5 2.09781 -0.00001 -0.00003 0.00001 -0.00002 2.09780 A6 2.08331 0.00000 0.00002 -0.00002 -0.00000 2.08330 A7 2.12408 -0.00002 -0.00005 -0.00001 -0.00006 2.12402 A8 2.09170 0.00001 0.00003 -0.00002 0.00001 2.09170 A9 2.06741 0.00001 0.00002 0.00003 0.00005 2.06746 A10 2.03101 0.00000 0.00001 0.00001 0.00002 2.03103 A11 2.09894 0.00010 0.00008 0.00011 0.00018 2.09912 A12 2.14822 -0.00010 -0.00008 -0.00012 -0.00020 2.14803 A13 2.13696 0.00003 0.00004 0.00002 0.00006 2.13702 A14 2.11594 -0.00010 -0.00012 -0.00008 -0.00020 2.11574 A15 2.02987 0.00007 0.00008 0.00006 0.00014 2.03001 A16 2.08639 -0.00002 -0.00002 -0.00003 -0.00005 2.08634 A17 2.12457 0.00001 0.00001 -0.00000 0.00000 2.12457 A18 2.07219 0.00001 0.00001 0.00004 0.00005 2.07224 A19 2.06275 -0.00006 -0.00002 -0.00008 -0.00009 2.06265 A20 2.05575 0.00002 0.00002 0.00001 0.00003 2.05578 A21 2.16467 0.00004 -0.00000 0.00006 0.00006 2.16473 A22 2.25569 0.00010 -0.00004 0.00021 0.00016 2.25586 A23 2.00431 -0.00005 0.00002 -0.00011 -0.00009 2.00421 A24 2.02315 -0.00005 0.00002 -0.00010 -0.00007 2.02308 A25 2.25393 0.00004 -0.00018 0.00016 -0.00002 2.25391 A26 2.03660 -0.00002 0.00010 -0.00009 0.00000 2.03661 A27 1.98661 -0.00002 0.00010 -0.00005 0.00006 1.98667 A28 2.21993 0.00001 -0.00005 -0.00004 -0.00009 2.21984 A29 1.97212 -0.00001 0.00001 -0.00001 0.00000 1.97212 A30 2.09112 0.00000 0.00004 0.00005 0.00008 2.09120 D1 -0.00191 -0.00000 0.00015 -0.00022 -0.00007 -0.00198 D2 3.13945 -0.00000 0.00001 0.00000 0.00001 3.13946 D3 3.13549 0.00000 0.00024 -0.00031 -0.00007 3.13542 D4 -0.00634 -0.00000 0.00010 -0.00009 0.00001 -0.00633 D5 0.00408 0.00000 0.00001 -0.00002 -0.00001 0.00407 D6 3.13677 0.00000 0.00004 -0.00005 -0.00001 3.13675 D7 -3.13335 -0.00000 -0.00007 0.00007 -0.00001 -3.13336 D8 -0.00067 -0.00000 -0.00005 0.00004 -0.00001 -0.00068 D9 -0.00554 -0.00000 -0.00020 0.00034 0.00015 -0.00539 D10 3.13494 -0.00000 0.00011 -0.00004 0.00007 3.13501 D11 3.13629 0.00000 -0.00006 0.00012 0.00006 3.13635 D12 -0.00642 -0.00000 0.00025 -0.00026 -0.00001 -0.00643 D13 0.01019 0.00000 0.00007 -0.00021 -0.00013 0.01006 D14 3.04760 -0.00001 0.00016 -0.00026 -0.00010 3.04750 D15 -3.13030 0.00001 -0.00023 0.00017 -0.00006 -3.13036 D16 -0.09289 -0.00000 -0.00014 0.00012 -0.00002 -0.09291 D17 -0.00800 -0.00000 0.00009 -0.00004 0.00005 -0.00795 D18 -3.11739 -0.00001 -0.00023 0.00024 0.00001 -3.11738 D19 -3.04219 -0.00001 -0.00001 -0.00000 -0.00001 -3.04220 D20 0.13161 -0.00001 -0.00034 0.00028 -0.00005 0.13156 D21 0.80556 0.00001 0.00016 0.00025 0.00041 0.80596 D22 -2.32617 0.00001 0.00040 0.00033 0.00073 -2.32544 D23 -2.44747 0.00001 0.00026 0.00020 0.00046 -2.44701 D24 0.70399 0.00001 0.00050 0.00028 0.00078 0.70477 D25 0.00104 0.00000 -0.00014 0.00016 0.00002 0.00106 D26 -3.13191 0.00000 -0.00016 0.00018 0.00002 -3.13189 D27 3.11191 0.00000 0.00017 -0.00012 0.00005 3.11197 D28 -0.02104 0.00000 0.00015 -0.00009 0.00006 -0.02098 D29 0.23681 0.00000 0.00000 -0.00004 -0.00004 0.23677 D30 -2.91174 -0.00000 -0.00015 0.00006 -0.00009 -2.91183 D31 -2.87446 -0.00000 -0.00031 0.00023 -0.00008 -2.87454 D32 0.26017 -0.00001 -0.00046 0.00033 -0.00013 0.26005 D33 0.14881 0.00001 -0.00009 0.00008 -0.00002 0.14879 D34 -3.11912 0.00001 0.00011 0.00027 0.00038 -3.11874 D35 -3.00274 0.00001 -0.00034 -0.00001 -0.00034 -3.00308 D36 0.01252 0.00001 -0.00013 0.00018 0.00005 0.01257 D37 -0.27616 0.00002 0.00117 0.00038 0.00155 -0.27461 D38 2.85824 -0.00001 0.00107 0.00022 0.00128 2.85952 D39 2.98880 0.00002 0.00096 0.00020 0.00117 2.98997 D40 -0.15998 -0.00001 0.00086 0.00004 0.00090 -0.15908 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-6.892403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037683 0.083572 -0.211334 2 6 0 -0.073178 0.172464 1.177196 3 6 0 1.065639 0.155434 1.978415 4 6 0 2.353694 0.043085 1.428380 5 6 0 2.429662 -0.038729 0.019789 6 6 0 1.296671 -0.020124 -0.792736 7 1 0 1.424076 -0.095539 -1.865128 8 7 0 3.723492 -0.189547 -0.667523 9 8 0 4.709113 -0.496897 0.007177 10 8 0 3.751380 -0.007658 -1.884094 11 6 0 3.544241 0.147322 2.294492 12 6 0 3.789184 -0.441823 3.486136 13 6 0 3.016039 -1.486849 4.185180 14 8 0 1.871384 -1.835907 3.953043 15 1 0 3.590767 -1.981539 4.998436 16 1 0 4.737533 -0.202619 3.964067 17 1 0 4.327013 0.799009 1.917380 18 1 0 0.968947 0.231031 3.052781 19 1 0 -1.050748 0.255837 1.642868 20 1 0 -0.848204 0.090779 -0.838858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395783 0.000000 3 C 2.420094 1.392532 0.000000 4 C 2.837994 2.443264 1.405078 0.000000 5 C 2.406229 2.765574 2.394675 1.413009 0.000000 6 C 1.390622 2.407116 2.786300 2.460620 1.394350 7 H 2.165456 3.401373 3.868370 3.424997 2.137135 8 N 3.723962 4.236596 3.766189 2.514613 1.472801 9 O 4.712425 4.968631 4.193592 2.803462 2.325075 10 O 4.074064 4.902162 4.707311 3.595635 2.317903 11 C 4.310357 3.786120 2.498687 1.475946 2.539916 12 C 5.293494 4.541628 3.169800 2.555411 3.745176 13 C 5.537704 4.620016 3.372087 3.221699 4.448750 14 O 4.938512 3.939569 2.917846 3.183890 4.360277 15 H 6.635570 5.715426 4.479225 4.286577 5.468967 16 H 6.293208 5.572278 4.189728 3.488949 4.572796 17 H 4.841656 4.505787 3.324827 2.168993 2.811156 18 H 3.397565 2.146456 1.081355 2.142785 3.377203 19 H 2.156947 1.086022 2.145173 3.417820 3.851546 20 H 1.085649 2.161437 3.406464 3.923620 3.390937 6 7 8 9 10 6 C 0.000000 7 H 1.082564 0.000000 8 N 2.435949 2.594304 0.000000 9 O 3.537222 3.802379 1.233342 0.000000 10 O 2.686414 2.329040 1.230409 2.175664 0.000000 11 C 3.822379 4.675096 2.986493 2.646460 4.186586 12 C 4.969828 5.860860 4.161831 3.598952 5.387884 13 C 5.466914 6.409081 5.072692 4.615432 6.290057 14 O 5.113686 6.089342 5.243133 5.041380 6.399145 15 H 6.530520 7.440434 5.944067 5.326116 7.161789 16 H 5.873671 6.705966 4.741316 3.967919 5.933928 17 H 4.147130 4.851251 2.832526 2.339711 3.928520 18 H 3.867620 4.949710 4.648126 4.877953 5.672006 19 H 3.393920 4.307465 5.322560 6.034741 5.964003 20 H 2.148235 2.500241 4.583486 5.651983 4.717879 11 12 13 14 15 11 C 0.000000 12 C 1.351704 0.000000 13 C 2.554254 1.475973 0.000000 14 O 3.079358 2.416491 1.219002 0.000000 15 H 3.441733 2.167290 1.111942 2.017507 0.000000 16 H 2.081799 1.088579 2.159092 3.298873 2.355747 17 H 1.086113 2.071212 3.476595 4.137248 4.215021 18 H 2.685917 2.931598 2.902417 2.428394 3.943980 19 H 4.642232 5.225831 5.102849 4.272138 6.148931 20 H 5.395799 6.363537 6.531634 5.837002 7.620562 16 17 18 19 20 16 H 0.000000 17 H 2.315321 0.000000 18 H 3.901376 3.590034 0.000000 19 H 6.253187 5.412089 2.463258 0.000000 20 H 7.372559 5.906040 4.297274 2.495442 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454108 2.404808 0.112792 2 6 0 -0.119173 2.567649 -0.260893 3 6 0 0.682745 1.457916 -0.514989 4 6 0 0.188050 0.147799 -0.400466 5 6 0 -1.168488 0.019645 -0.026335 6 6 0 -1.981704 1.123337 0.228138 7 1 0 -3.010658 0.955395 0.519676 8 7 0 -1.788830 -1.303846 0.154463 9 8 0 -1.049935 -2.288953 0.223256 10 8 0 -3.015474 -1.356197 0.235160 11 6 0 1.027883 -1.001387 -0.790940 12 6 0 2.321904 -1.255080 -0.493864 13 6 0 3.219070 -0.548140 0.440922 14 8 0 3.051686 0.555807 0.930052 15 1 0 4.127901 -1.134858 0.698220 16 1 0 2.750217 -2.164533 -0.911532 17 1 0 0.530049 -1.739786 -1.412687 18 1 0 1.714019 1.595345 -0.809806 19 1 0 0.303766 3.563374 -0.356277 20 1 0 -2.080772 3.267436 0.317242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1466858 0.6867044 0.4606286 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 739.6587442432 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000005 -0.000284 Ang= -0.03 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) = -627.460042427 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.000008702 -0.000000163 -0.000010323 2 6 0.000006059 -0.000005945 0.000009351 3 6 -0.000021415 0.000011141 0.000010649 4 6 0.000016173 -0.000003183 -0.000022310 5 6 0.000005542 -0.000011162 0.000013283 6 6 -0.000011977 0.000004798 0.000003208 7 1 0.000003319 -0.000000805 -0.000002586 8 7 -0.000008503 0.000013993 0.000004919 9 8 0.000001422 -0.000003395 0.000008369 10 8 -0.000002303 -0.000001763 -0.000001976 11 6 -0.000016091 -0.000014180 -0.000008803 12 6 0.000016547 0.000001667 0.000014752 13 6 -0.000006434 0.000007942 0.000001459 14 8 0.000005801 -0.000001865 -0.000002909 15 1 0.000000242 -0.000003704 -0.000002564 16 1 -0.000001639 0.000002712 -0.000002845 17 1 0.000004693 0.000002335 -0.000003513 18 1 0.000002996 0.000000520 -0.000005828 19 1 -0.000001638 0.000000442 -0.000004020 20 1 -0.000001495 0.000000616 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022310 RMS 0.000008218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023962 RMS 0.000006264 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 14 15 16 17 18 19 20 21 DE= -9.13D-08 DEPred=-6.89D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.89D-03 DXMaxT set to 1.40D+00 ITU= 0 0 0 1 0 1 1 1 1 1 1 0 -1 0 1 -1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00107 0.00279 0.00686 0.01363 0.01536 Eigenvalues --- 0.01746 0.01760 0.01766 0.01767 0.01777 Eigenvalues --- 0.01795 0.01861 0.02076 0.02342 0.03248 Eigenvalues --- 0.07583 0.09705 0.15687 0.15912 0.15992 Eigenvalues --- 0.16013 0.16030 0.16062 0.16665 0.20338 Eigenvalues --- 0.21241 0.21963 0.22411 0.23283 0.23845 Eigenvalues --- 0.25050 0.26546 0.28244 0.29979 0.33600 Eigenvalues --- 0.34634 0.34716 0.34782 0.34813 0.34816 Eigenvalues --- 0.34852 0.35344 0.36198 0.39117 0.40325 Eigenvalues --- 0.41509 0.41862 0.43175 0.44380 0.55933 Eigenvalues --- 0.56287 0.68306 0.75730 0.81357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.10595667D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06091 0.16233 -0.37723 0.15399 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016059 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63765 0.00001 -0.00000 0.00002 0.00002 2.63766 R2 2.62790 -0.00001 0.00001 -0.00003 -0.00002 2.62787 R3 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R4 2.63150 -0.00000 0.00002 -0.00003 -0.00001 2.63150 R5 2.05228 -0.00000 -0.00000 -0.00000 -0.00000 2.05228 R6 2.65521 0.00002 -0.00000 0.00003 0.00003 2.65524 R7 2.04346 -0.00001 0.00000 -0.00001 -0.00001 2.04345 R8 2.67020 -0.00002 -0.00001 -0.00004 -0.00005 2.67015 R9 2.78913 -0.00000 0.00002 -0.00001 0.00001 2.78914 R10 2.63494 0.00000 -0.00001 0.00001 0.00000 2.63494 R11 2.78319 -0.00001 -0.00001 -0.00004 -0.00005 2.78314 R12 2.04575 0.00000 0.00001 0.00000 0.00001 2.04576 R13 2.33068 0.00001 0.00001 -0.00000 0.00001 2.33069 R14 2.32514 0.00000 0.00001 -0.00000 0.00000 2.32514 R15 2.55435 0.00001 -0.00000 0.00000 0.00000 2.55435 R16 2.05246 0.00001 0.00001 0.00001 0.00002 2.05247 R17 2.78918 -0.00000 -0.00001 0.00001 -0.00001 2.78918 R18 2.05712 -0.00000 0.00000 -0.00001 -0.00001 2.05711 R19 2.30358 -0.00000 -0.00000 -0.00000 -0.00001 2.30357 R20 2.10127 -0.00000 -0.00001 0.00001 -0.00000 2.10126 A1 2.08584 -0.00000 -0.00000 0.00001 0.00000 2.08584 A2 2.10572 -0.00000 0.00001 -0.00002 -0.00002 2.10571 A3 2.09161 0.00000 -0.00000 0.00002 0.00001 2.09163 A4 2.10209 0.00000 0.00001 0.00001 0.00001 2.10210 A5 2.09780 -0.00000 -0.00000 -0.00003 -0.00003 2.09776 A6 2.08330 0.00000 -0.00000 0.00003 0.00002 2.08333 A7 2.12402 -0.00001 -0.00001 -0.00002 -0.00003 2.12399 A8 2.09170 0.00001 -0.00000 0.00003 0.00003 2.09173 A9 2.06746 0.00000 0.00001 -0.00001 -0.00000 2.06746 A10 2.03103 0.00000 -0.00000 0.00001 0.00001 2.03103 A11 2.09912 0.00002 0.00005 -0.00002 0.00003 2.09915 A12 2.14803 -0.00002 -0.00006 0.00001 -0.00005 2.14798 A13 2.13702 0.00001 0.00002 0.00001 0.00003 2.13704 A14 2.11574 -0.00002 -0.00004 -0.00001 -0.00005 2.11569 A15 2.03001 0.00001 0.00003 0.00000 0.00003 2.03004 A16 2.08634 -0.00000 -0.00001 -0.00001 -0.00002 2.08632 A17 2.12457 0.00000 -0.00000 0.00003 0.00003 2.12460 A18 2.07224 -0.00000 0.00001 -0.00002 -0.00001 2.07224 A19 2.06265 -0.00001 -0.00001 -0.00000 -0.00001 2.06264 A20 2.05578 0.00000 0.00000 0.00001 0.00001 2.05579 A21 2.16473 0.00001 0.00001 -0.00001 0.00000 2.16473 A22 2.25586 0.00002 0.00003 0.00002 0.00005 2.25591 A23 2.00421 -0.00001 -0.00001 -0.00002 -0.00003 2.00418 A24 2.02308 -0.00001 -0.00002 0.00000 -0.00002 2.02306 A25 2.25391 -0.00001 0.00001 -0.00011 -0.00010 2.25380 A26 2.03661 0.00000 0.00000 0.00002 0.00002 2.03663 A27 1.98667 0.00001 0.00000 0.00008 0.00008 1.98675 A28 2.21984 -0.00000 -0.00001 -0.00003 -0.00004 2.21980 A29 1.97212 0.00000 -0.00001 0.00004 0.00003 1.97216 A30 2.09120 -0.00000 0.00002 -0.00002 0.00000 2.09121 D1 -0.00198 0.00000 -0.00000 0.00005 0.00005 -0.00193 D2 3.13946 -0.00000 -0.00003 -0.00001 -0.00004 3.13942 D3 3.13542 0.00000 0.00005 0.00003 0.00007 3.13549 D4 -0.00633 -0.00000 0.00001 -0.00003 -0.00002 -0.00635 D5 0.00407 0.00000 0.00004 0.00000 0.00004 0.00411 D6 3.13675 0.00000 0.00005 -0.00002 0.00003 3.13678 D7 -3.13336 0.00000 -0.00001 0.00003 0.00002 -3.13334 D8 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D9 -0.00539 -0.00000 -0.00005 -0.00006 -0.00011 -0.00550 D10 3.13501 -0.00000 -0.00002 -0.00005 -0.00007 3.13494 D11 3.13635 -0.00000 -0.00002 -0.00001 -0.00002 3.13633 D12 -0.00643 0.00000 0.00001 0.00001 0.00002 -0.00641 D13 0.01006 0.00000 0.00005 0.00002 0.00007 0.01013 D14 3.04750 -0.00000 -0.00006 -0.00001 -0.00007 3.04743 D15 -3.13036 0.00000 0.00002 0.00001 0.00003 -3.13032 D16 -0.09291 -0.00000 -0.00008 -0.00003 -0.00011 -0.09302 D17 -0.00795 -0.00000 -0.00001 0.00003 0.00002 -0.00793 D18 -3.11738 -0.00000 -0.00013 -0.00003 -0.00016 -3.11754 D19 -3.04220 0.00000 0.00009 0.00007 0.00016 -3.04203 D20 0.13156 -0.00000 -0.00003 0.00002 -0.00002 0.13155 D21 0.80596 0.00000 0.00011 0.00005 0.00016 0.80612 D22 -2.32544 0.00000 0.00024 -0.00003 0.00021 -2.32523 D23 -2.44701 -0.00000 0.00000 0.00001 0.00001 -2.44700 D24 0.70477 -0.00000 0.00013 -0.00007 0.00006 0.70483 D25 0.00106 -0.00000 -0.00003 -0.00004 -0.00008 0.00098 D26 -3.13189 -0.00000 -0.00004 -0.00002 -0.00006 -3.13195 D27 3.11197 0.00000 0.00008 0.00001 0.00009 3.11206 D28 -0.02098 0.00000 0.00007 0.00004 0.00011 -0.02088 D29 0.23677 0.00000 0.00014 -0.00001 0.00014 0.23690 D30 -2.91183 -0.00000 0.00009 -0.00001 0.00008 -2.91175 D31 -2.87454 0.00000 0.00003 -0.00006 -0.00003 -2.87457 D32 0.26005 -0.00000 -0.00002 -0.00007 -0.00009 0.25996 D33 0.14879 0.00000 -0.00002 0.00010 0.00008 0.14887 D34 -3.11874 0.00000 0.00010 -0.00003 0.00007 -3.11867 D35 -3.00308 0.00000 -0.00016 0.00018 0.00003 -3.00305 D36 0.01257 0.00000 -0.00003 0.00005 0.00002 0.01259 D37 -0.27461 0.00000 0.00027 0.00001 0.00028 -0.27433 D38 2.85952 -0.00001 0.00021 -0.00008 0.00014 2.85966 D39 2.98997 0.00001 0.00015 0.00014 0.00029 2.99026 D40 -0.15908 -0.00000 0.00009 0.00005 0.00014 -0.15894 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-8.961141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3925 -DE/DX = 0.0 ! ! R5 R(2,19) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,5) 1.413 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4759 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4728 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2333 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2304 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3517 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0861 -DE/DX = 0.0 ! ! R17 R(12,13) 1.476 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.219 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5097 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.6492 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4406 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1948 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.3646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6975 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.8459 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.4566 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3692 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2708 -DE/DX = 0.0 ! ! A12 A(5,4,11) 123.0728 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4421 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.223 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.3111 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5384 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.729 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7307 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.1813 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7876 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.0298 -DE/DX = 0.0 ! ! A22 A(4,11,12) 129.251 -DE/DX = 0.0 ! ! A23 A(4,11,17) 114.8329 -DE/DX = 0.0 ! ! A24 A(12,11,17) 115.9137 -DE/DX = 0.0 ! ! A25 A(11,12,13) 129.1392 -DE/DX = 0.0 ! ! A26 A(11,12,16) 116.6889 -DE/DX = 0.0 ! ! A27 A(13,12,16) 113.8276 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1873 -DE/DX = 0.0 ! ! A29 A(12,13,15) 112.9944 -DE/DX = 0.0 ! ! A30 A(14,13,15) 119.817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1134 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.8779 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.6462 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.3625 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2331 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7228 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.5284 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.0388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3088 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.6228 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) 179.6998 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.3686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5762 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.609 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.3562 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -5.3234 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.4558 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6127 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -174.305 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 7.538 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 46.1784 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -133.238 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -140.2033 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 40.3804 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0608 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4441 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 178.3026 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -1.2023 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 13.5659 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -166.8356 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -164.699 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 14.8995 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 8.5251 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -178.6907 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -172.0638 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 0.7204 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -15.7343 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 163.8384 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 171.3126 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -9.1147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037683 0.083572 -0.211334 2 6 0 -0.073178 0.172464 1.177196 3 6 0 1.065639 0.155434 1.978415 4 6 0 2.353694 0.043085 1.428380 5 6 0 2.429662 -0.038729 0.019789 6 6 0 1.296671 -0.020124 -0.792736 7 1 0 1.424076 -0.095539 -1.865128 8 7 0 3.723492 -0.189547 -0.667523 9 8 0 4.709113 -0.496897 0.007177 10 8 0 3.751380 -0.007658 -1.884094 11 6 0 3.544241 0.147322 2.294492 12 6 0 3.789184 -0.441823 3.486136 13 6 0 3.016039 -1.486849 4.185180 14 8 0 1.871384 -1.835907 3.953043 15 1 0 3.590767 -1.981539 4.998436 16 1 0 4.737533 -0.202619 3.964067 17 1 0 4.327013 0.799009 1.917380 18 1 0 0.968947 0.231031 3.052781 19 1 0 -1.050748 0.255837 1.642868 20 1 0 -0.848204 0.090779 -0.838858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395783 0.000000 3 C 2.420094 1.392532 0.000000 4 C 2.837994 2.443264 1.405078 0.000000 5 C 2.406229 2.765574 2.394675 1.413009 0.000000 6 C 1.390622 2.407116 2.786300 2.460620 1.394350 7 H 2.165456 3.401373 3.868370 3.424997 2.137135 8 N 3.723962 4.236596 3.766189 2.514613 1.472801 9 O 4.712425 4.968631 4.193592 2.803462 2.325075 10 O 4.074064 4.902162 4.707311 3.595635 2.317903 11 C 4.310357 3.786120 2.498687 1.475946 2.539916 12 C 5.293494 4.541628 3.169800 2.555411 3.745176 13 C 5.537704 4.620016 3.372087 3.221699 4.448750 14 O 4.938512 3.939569 2.917846 3.183890 4.360277 15 H 6.635570 5.715426 4.479225 4.286577 5.468967 16 H 6.293208 5.572278 4.189728 3.488949 4.572796 17 H 4.841656 4.505787 3.324827 2.168993 2.811156 18 H 3.397565 2.146456 1.081355 2.142785 3.377203 19 H 2.156947 1.086022 2.145173 3.417820 3.851546 20 H 1.085649 2.161437 3.406464 3.923620 3.390937 6 7 8 9 10 6 C 0.000000 7 H 1.082564 0.000000 8 N 2.435949 2.594304 0.000000 9 O 3.537222 3.802379 1.233342 0.000000 10 O 2.686414 2.329040 1.230409 2.175664 0.000000 11 C 3.822379 4.675096 2.986493 2.646460 4.186586 12 C 4.969828 5.860860 4.161831 3.598952 5.387884 13 C 5.466914 6.409081 5.072692 4.615432 6.290057 14 O 5.113686 6.089342 5.243133 5.041380 6.399145 15 H 6.530520 7.440434 5.944067 5.326116 7.161789 16 H 5.873671 6.705966 4.741316 3.967919 5.933928 17 H 4.147130 4.851251 2.832526 2.339711 3.928520 18 H 3.867620 4.949710 4.648126 4.877953 5.672006 19 H 3.393920 4.307465 5.322560 6.034741 5.964003 20 H 2.148235 2.500241 4.583486 5.651983 4.717879 11 12 13 14 15 11 C 0.000000 12 C 1.351704 0.000000 13 C 2.554254 1.475973 0.000000 14 O 3.079358 2.416491 1.219002 0.000000 15 H 3.441733 2.167290 1.111942 2.017507 0.000000 16 H 2.081799 1.088579 2.159092 3.298873 2.355747 17 H 1.086113 2.071212 3.476595 4.137248 4.215021 18 H 2.685917 2.931598 2.902417 2.428394 3.943980 19 H 4.642232 5.225831 5.102849 4.272138 6.148931 20 H 5.395799 6.363537 6.531634 5.837002 7.620562 16 17 18 19 20 16 H 0.000000 17 H 2.315321 0.000000 18 H 3.901376 3.590034 0.000000 19 H 6.253187 5.412089 2.463258 0.000000 20 H 7.372559 5.906040 4.297274 2.495442 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454108 2.404808 0.112792 2 6 0 -0.119173 2.567649 -0.260893 3 6 0 0.682745 1.457916 -0.514989 4 6 0 0.188050 0.147799 -0.400466 5 6 0 -1.168488 0.019645 -0.026335 6 6 0 -1.981704 1.123337 0.228138 7 1 0 -3.010658 0.955395 0.519676 8 7 0 -1.788830 -1.303846 0.154463 9 8 0 -1.049935 -2.288953 0.223256 10 8 0 -3.015474 -1.356197 0.235160 11 6 0 1.027883 -1.001387 -0.790940 12 6 0 2.321904 -1.255080 -0.493864 13 6 0 3.219070 -0.548140 0.440922 14 8 0 3.051686 0.555807 0.930052 15 1 0 4.127901 -1.134858 0.698220 16 1 0 2.750217 -2.164533 -0.911532 17 1 0 0.530049 -1.739786 -1.412687 18 1 0 1.714019 1.595345 -0.809806 19 1 0 0.303766 3.563374 -0.356277 20 1 0 -2.080772 3.267436 0.317242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1466858 0.6867044 0.4606286 ********************************************************************** 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 -- -19.18789 -19.18629 -19.15089 -14.57822 -10.28171 Alpha occ. eigenvalues -- -10.26325 -10.24149 -10.23473 -10.22372 -10.22141 Alpha occ. eigenvalues -- -10.22086 -10.21838 -10.21087 -1.23023 -1.05656 Alpha occ. eigenvalues -- -1.04453 -0.90005 -0.82238 -0.81230 -0.76758 Alpha occ. eigenvalues -- -0.71163 -0.67405 -0.63085 -0.60436 -0.56975 Alpha occ. eigenvalues -- -0.54288 -0.53811 -0.51841 -0.51541 -0.49552 Alpha occ. eigenvalues -- -0.47756 -0.46086 -0.45565 -0.43689 -0.41305 Alpha occ. eigenvalues -- -0.39738 -0.39395 -0.38576 -0.37548 -0.32391 Alpha occ. eigenvalues -- -0.31505 -0.30675 -0.29251 -0.28239 -0.26729 Alpha occ. eigenvalues -- -0.25218 Alpha virt. eigenvalues -- -0.09988 -0.07438 -0.02110 -0.00425 0.06447 Alpha virt. eigenvalues -- 0.07799 0.09135 0.13296 0.13595 0.14296 Alpha virt. eigenvalues -- 0.15844 0.17098 0.17833 0.18505 0.22747 Alpha virt. eigenvalues -- 0.25580 0.27056 0.27170 0.28638 0.29819 Alpha virt. eigenvalues -- 0.31786 0.37267 0.39036 0.40780 0.46424 Alpha virt. eigenvalues -- 0.48592 0.49369 0.50329 0.51276 0.52492 Alpha virt. eigenvalues -- 0.54054 0.55802 0.56871 0.57353 0.57736 Alpha virt. eigenvalues -- 0.58397 0.58758 0.59807 0.60793 0.62174 Alpha virt. eigenvalues -- 0.64014 0.64647 0.67979 0.69563 0.70949 Alpha virt. eigenvalues -- 0.72078 0.75218 0.77323 0.80237 0.80708 Alpha virt. eigenvalues -- 0.81526 0.82162 0.83272 0.84306 0.85918 Alpha virt. eigenvalues -- 0.86432 0.87673 0.89994 0.90585 0.92003 Alpha virt. eigenvalues -- 0.93182 0.96164 0.97387 0.98975 0.99952 Alpha virt. eigenvalues -- 1.01219 1.01999 1.03403 1.05449 1.06194 Alpha virt. eigenvalues -- 1.07545 1.10835 1.14459 1.18569 1.20576 Alpha virt. eigenvalues -- 1.22138 1.25239 1.27968 1.30454 1.33089 Alpha virt. eigenvalues -- 1.35159 1.39095 1.40705 1.42161 1.44151 Alpha virt. eigenvalues -- 1.45554 1.46076 1.46513 1.48281 1.51233 Alpha virt. eigenvalues -- 1.54502 1.58047 1.59819 1.66043 1.69473 Alpha virt. eigenvalues -- 1.72090 1.74592 1.77011 1.78070 1.78799 Alpha virt. eigenvalues -- 1.80300 1.82272 1.83364 1.86798 1.88733 Alpha virt. eigenvalues -- 1.89943 1.92427 1.93673 1.95949 1.97018 Alpha virt. eigenvalues -- 1.99459 2.00925 2.03599 2.05464 2.09830 Alpha virt. eigenvalues -- 2.11624 2.12334 2.14794 2.15974 2.17339 Alpha virt. eigenvalues -- 2.19502 2.25414 2.25792 2.28090 2.31029 Alpha virt. eigenvalues -- 2.33110 2.41197 2.45592 2.46490 2.51260 Alpha virt. eigenvalues -- 2.54805 2.55798 2.59743 2.61029 2.63428 Alpha virt. eigenvalues -- 2.65253 2.66942 2.70749 2.72573 2.75219 Alpha virt. eigenvalues -- 2.78496 2.84600 2.86914 2.90131 2.91241 Alpha virt. eigenvalues -- 2.94435 3.05846 3.14698 3.21832 3.40615 Alpha virt. eigenvalues -- 3.72400 3.87935 3.90263 3.95750 4.05020 Alpha virt. eigenvalues -- 4.07065 4.11179 4.15120 4.23026 4.32242 Alpha virt. eigenvalues -- 4.36052 4.49358 4.71553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893989 0.523316 -0.021187 -0.034725 -0.008399 0.487492 2 C 0.523316 4.890893 0.500485 -0.016107 -0.052562 -0.023292 3 C -0.021187 0.500485 4.948979 0.510018 0.004361 -0.056348 4 C -0.034725 -0.016107 0.510018 4.810892 0.441384 -0.056911 5 C -0.008399 -0.052562 0.004361 0.441384 5.023903 0.450073 6 C 0.487492 -0.023292 -0.056348 -0.056911 0.450073 5.069380 7 H -0.036312 0.004155 0.000218 0.005046 -0.029558 0.349126 8 N 0.004454 -0.000206 0.005195 -0.038022 0.162368 -0.053476 9 O -0.000049 -0.000003 0.000330 -0.016767 -0.071683 0.007020 10 O 0.001148 -0.000009 -0.000064 0.004276 -0.093940 0.000413 11 C -0.000464 0.008125 -0.063329 0.371286 -0.051939 0.009328 12 C 0.000026 0.000162 -0.006925 -0.033376 0.003595 -0.000157 13 C -0.000005 0.000020 0.000743 -0.005768 -0.000105 0.000004 14 O 0.000013 -0.000542 -0.004780 0.001338 0.000050 -0.000009 15 H 0.000000 -0.000001 0.000003 0.000255 0.000001 -0.000000 16 H -0.000000 0.000004 0.000028 0.004448 -0.000095 0.000002 17 H 0.000016 -0.000161 0.003266 -0.041456 -0.007332 -0.000052 18 H 0.004717 -0.040994 0.357157 -0.037134 0.005677 0.000373 19 H -0.041411 0.361422 -0.036038 0.003662 0.000754 0.004253 20 H 0.362248 -0.039713 0.004356 0.000729 0.003468 -0.038215 7 8 9 10 11 12 1 C -0.036312 0.004454 -0.000049 0.001148 -0.000464 0.000026 2 C 0.004155 -0.000206 -0.000003 -0.000009 0.008125 0.000162 3 C 0.000218 0.005195 0.000330 -0.000064 -0.063329 -0.006925 4 C 0.005046 -0.038022 -0.016767 0.004276 0.371286 -0.033376 5 C -0.029558 0.162368 -0.071683 -0.093940 -0.051939 0.003595 6 C 0.349126 -0.053476 0.007020 0.000413 0.009328 -0.000157 7 H 0.518350 -0.012898 0.000226 0.019049 -0.000098 0.000001 8 N -0.012898 6.022605 0.267170 0.293113 -0.016587 0.000459 9 O 0.000226 0.267170 8.295048 -0.096440 0.006421 -0.001284 10 O 0.019049 0.293113 -0.096440 8.258419 0.000163 -0.000004 11 C -0.000098 -0.016587 0.006421 0.000163 5.007652 0.572203 12 C 0.000001 0.000459 -0.001284 -0.000004 0.572203 5.193566 13 C 0.000000 -0.000009 -0.000035 -0.000000 -0.030776 0.327682 14 O -0.000000 0.000001 0.000001 0.000000 -0.006454 -0.071669 15 H -0.000000 0.000000 0.000001 0.000000 0.005716 -0.113035 16 H -0.000000 -0.000006 -0.000028 0.000000 -0.032186 0.335401 17 H 0.000000 0.000224 0.005370 -0.000136 0.351820 -0.031741 18 H 0.000012 -0.000060 0.000004 0.000001 -0.010192 0.002137 19 H -0.000143 0.000004 -0.000000 0.000000 -0.000171 -0.000003 20 H -0.004718 -0.000076 0.000001 0.000000 0.000008 -0.000000 13 14 15 16 17 18 1 C -0.000005 0.000013 0.000000 -0.000000 0.000016 0.004717 2 C 0.000020 -0.000542 -0.000001 0.000004 -0.000161 -0.040994 3 C 0.000743 -0.004780 0.000003 0.000028 0.003266 0.357157 4 C -0.005768 0.001338 0.000255 0.004448 -0.041456 -0.037134 5 C -0.000105 0.000050 0.000001 -0.000095 -0.007332 0.005677 6 C 0.000004 -0.000009 -0.000000 0.000002 -0.000052 0.000373 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000012 8 N -0.000009 0.000001 0.000000 -0.000006 0.000224 -0.000060 9 O -0.000035 0.000001 0.000001 -0.000028 0.005370 0.000004 10 O -0.000000 0.000000 0.000000 0.000000 -0.000136 0.000001 11 C -0.030776 -0.006454 0.005716 -0.032186 0.351820 -0.010192 12 C 0.327682 -0.071669 -0.113035 0.335401 -0.031741 0.002137 13 C 4.617626 0.539836 0.350145 -0.030606 0.003921 0.000578 14 O 0.539836 7.991738 -0.055435 0.003366 -0.000061 0.011259 15 H 0.350145 -0.055435 0.698433 0.004048 -0.000203 0.000211 16 H -0.030606 0.003366 0.004048 0.581311 -0.008987 -0.000086 17 H 0.003921 -0.000061 -0.000203 -0.008987 0.547737 0.000008 18 H 0.000578 0.011259 0.000211 -0.000086 0.000008 0.544484 19 H 0.000000 -0.000021 -0.000000 -0.000000 0.000002 -0.005077 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000158 19 20 1 C -0.041411 0.362248 2 C 0.361422 -0.039713 3 C -0.036038 0.004356 4 C 0.003662 0.000729 5 C 0.000754 0.003468 6 C 0.004253 -0.038215 7 H -0.000143 -0.004718 8 N 0.000004 -0.000076 9 O -0.000000 0.000001 10 O 0.000000 0.000000 11 C -0.000171 0.000008 12 C -0.000003 -0.000000 13 C 0.000000 -0.000000 14 O -0.000021 0.000000 15 H -0.000000 0.000000 16 H -0.000000 0.000000 17 H 0.000002 -0.000000 18 H -0.005077 -0.000158 19 H 0.563406 -0.004777 20 H -0.004777 0.563222 Mulliken charges: 1 1 C -0.134865 2 C -0.114991 3 C -0.146469 4 C 0.126934 5 C 0.219979 6 C -0.149004 7 H 0.187544 8 N 0.365748 9 O -0.395304 10 O -0.385987 11 C -0.120525 12 C -0.177040 13 C 0.226748 14 O -0.408629 15 H 0.109861 16 H 0.143386 17 H 0.177766 18 H 0.167086 19 H 0.154137 20 H 0.153623 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018758 2 C 0.039146 3 C 0.020617 4 C 0.126934 5 C 0.219979 6 C 0.038540 8 N 0.365748 9 O -0.395304 10 O -0.385987 11 C 0.057241 12 C -0.033653 13 C 0.336609 14 O -0.408629 Electronic spatial extent (au): = 2338.2892 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9390 Y= 2.1695 Z= -1.9201 Tot= 3.0456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8176 YY= -69.8854 ZZ= -73.6488 XY= -12.9256 XZ= -4.4259 YZ= 0.9238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7004 YY= 3.2319 ZZ= -0.5315 XY= -12.9256 XZ= -4.4259 YZ= 0.9238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9757 YYY= 24.1864 ZZZ= 5.9010 XYY= 7.3644 XXY= -4.2334 XXZ= -6.9284 XZZ= -6.5762 YZZ= -12.0523 YYZ= -4.7156 XYZ= -8.5536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1745.5245 YYYY= -1011.4895 ZZZZ= -171.2006 XXXY= -98.0036 XXXZ= -25.5621 YYYX= -13.1852 YYYZ= 10.5711 ZZZX= 3.6160 ZZZY= 0.1116 XXYY= -457.3697 XXZZ= -326.6258 YYZZ= -208.4987 XXYZ= -5.1000 YYXZ= -8.7583 ZZXY= 11.1023 N-N= 7.396587442432D+02 E-N=-2.942185305404D+03 KE= 6.217474949944D+02 B after Tr= 0.049979 -0.037371 -0.128444 Rot= 0.999788 -0.008283 0.002749 -0.018626 Ang= -2.36 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=1.39578252 B2=1.39253203 B3=1.40507818 B4=1.41300869 B5=1.39434978 B6=1.08256445 B7=1.47280074 B8=1.23334204 B9=1.23040922 B10=1.47594636 B11=1.3517042 B12=1.47597257 B13=1.21900161 B14=1.11194203 B15=1.08857856 B16=1.08611284 B17=1.08135482 B18=1.08602209 B19=1.08564909 A1=120.44060034 A2=121.69752805 A3=116.36916827 A4=122.44205837 A5=118.73068286 A6=121.22300474 A7=118.18130876 A8=117.78757632 A9=120.27084486 A10=129.25100393 A11=129.13924575 A12=127.18731336 A13=112.99435176 A14=116.68889729 A15=114.83294993 A16=119.84586595 A17=120.19482067 A18=120.64915118 D1=-0.3087797 D2=0.57622371 D3=-0.45575041 D4=-179.44411991 D5=-178.61273408 D6=13.5658664 D7=-166.83557503 D8=174.60903277 D9=46.17836454 D10=8.5251205 D11=-15.73426661 D12=163.83842034 D13=-178.69071416 D14=-133.23796809 D15=179.62276167 D16=179.87788954 D17=179.64615428 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-28\FOpt\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N Z antisyn c1\\0,1\C,0.0376829832,0.0835716695,-0.2113339845\C,-0.0731782326,0.17 24643451,1.1771964378\C,1.0656390775,0.1554342554,1.9784146129\C,2.353 693601,0.0430845309,1.4283802803\C,2.429661599,-0.0387289354,0.0197891 507\C,1.2966705427,-0.0201244619,-0.7927355841\H,1.4240758457,-0.09553 87612,-1.8651284048\N,3.7234923084,-0.1895474422,-0.6675229217\O,4.709 1129979,-0.4968971545,0.0071774632\O,3.7513800202,-0.0076584378,-1.884 0941309\C,3.5442411745,0.1473215948,2.2944915707\C,3.7891835583,-0.441 8231759,3.4861357717\C,3.0160388863,-1.4868491749,4.1851801214\O,1.871 3835749,-1.8359074228,3.9530433423\H,3.5907670906,-1.9815390831,4.9984 355889\H,4.7375327614,-0.2026192426,3.9640672977\H,4.3270132831,0.7990 08626,1.9173802692\H,0.9689466035,0.2310305898,3.0527814069\H,-1.05074 8244,0.2558373074,1.642867789\H,-0.8482042532,0.0907787398,-0.83885754 38\\Version=ES64L-G16RevC.01\State=1-A\HF=-627.4600424\RMSD=9.628e-09\ RMSF=8.218e-06\Dipole=-0.7791201,0.7254386,0.5499299\Quadrupole=2.7768 214,-1.6021404,-1.174681,-1.6572634,9.6632558,2.5836963\PG=C01 [X(C9H7 N1O3)]\\@ The archive entry for this job was punched. IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 42 minutes 10.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 31.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 16:04:16 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/305120.kestrel.chem.wisc.edu/Gau-218605.chk" -------------------- C9H7O3N Z antisyn c1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0376829832,0.0835716695,-0.2113339845 C,0,-0.0731782326,0.1724643451,1.1771964378 C,0,1.0656390775,0.1554342554,1.9784146129 C,0,2.353693601,0.0430845309,1.4283802803 C,0,2.429661599,-0.0387289354,0.0197891507 C,0,1.2966705427,-0.0201244619,-0.7927355841 H,0,1.4240758457,-0.0955387612,-1.8651284048 N,0,3.7234923084,-0.1895474422,-0.6675229217 O,0,4.7091129979,-0.4968971545,0.0071774632 O,0,3.7513800202,-0.0076584378,-1.8840941309 C,0,3.5442411745,0.1473215948,2.2944915707 C,0,3.7891835583,-0.4418231759,3.4861357717 C,0,3.0160388863,-1.4868491749,4.1851801214 O,0,1.8713835749,-1.8359074228,3.9530433423 H,0,3.5907670906,-1.9815390831,4.9984355889 H,0,4.7375327614,-0.2026192426,3.9640672977 H,0,4.3270132831,0.799008626,1.9173802692 H,0,0.9689466035,0.2310305898,3.0527814069 H,0,-1.050748244,0.2558373074,1.642867789 H,0,-0.8482042532,0.0907787398,-0.8388575438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3925 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4051 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.413 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4759 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4728 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2333 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2304 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3517 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0861 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.476 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.219 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5097 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.6492 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8407 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4406 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.1948 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.3646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6975 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.8459 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.4566 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.3692 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2708 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 123.0728 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.4421 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.223 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.3111 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5384 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.729 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7307 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 118.1813 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.7876 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 124.0298 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 129.251 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 114.8329 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 115.9137 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 129.1392 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 116.6889 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 113.8276 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 127.1873 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 112.9944 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 119.817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1134 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 179.8779 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 179.6462 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) -0.3625 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2331 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.7228 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) -179.5284 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) -0.0388 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3088 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.6228 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) 179.6998 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -0.3686 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.5762 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.609 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -179.3562 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) -5.3234 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.4558 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -178.6127 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -174.305 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 7.538 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 46.1784 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) -133.238 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -140.2033 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) 40.3804 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0608 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.4441 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 178.3026 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -1.2023 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 13.5659 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) -166.8356 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -164.699 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) 14.8995 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) 8.5251 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) -178.6907 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -172.0638 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) 0.7204 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -15.7343 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 163.8384 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) 171.3126 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) -9.1147 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 0.037683 0.083572 -0.211334 2 6 0 -0.073178 0.172464 1.177196 3 6 0 1.065639 0.155434 1.978415 4 6 0 2.353694 0.043085 1.428380 5 6 0 2.429662 -0.038729 0.019789 6 6 0 1.296671 -0.020124 -0.792736 7 1 0 1.424076 -0.095539 -1.865128 8 7 0 3.723492 -0.189547 -0.667523 9 8 0 4.709113 -0.496897 0.007177 10 8 0 3.751380 -0.007658 -1.884094 11 6 0 3.544241 0.147322 2.294492 12 6 0 3.789184 -0.441823 3.486136 13 6 0 3.016039 -1.486849 4.185180 14 8 0 1.871384 -1.835907 3.953043 15 1 0 3.590767 -1.981539 4.998436 16 1 0 4.737533 -0.202619 3.964067 17 1 0 4.327013 0.799009 1.917380 18 1 0 0.968947 0.231031 3.052781 19 1 0 -1.050748 0.255837 1.642868 20 1 0 -0.848204 0.090779 -0.838858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395783 0.000000 3 C 2.420094 1.392532 0.000000 4 C 2.837994 2.443264 1.405078 0.000000 5 C 2.406229 2.765574 2.394675 1.413009 0.000000 6 C 1.390622 2.407116 2.786300 2.460620 1.394350 7 H 2.165456 3.401373 3.868370 3.424997 2.137135 8 N 3.723962 4.236596 3.766189 2.514613 1.472801 9 O 4.712425 4.968631 4.193592 2.803462 2.325075 10 O 4.074064 4.902162 4.707311 3.595635 2.317903 11 C 4.310357 3.786120 2.498687 1.475946 2.539916 12 C 5.293494 4.541628 3.169800 2.555411 3.745176 13 C 5.537704 4.620016 3.372087 3.221699 4.448750 14 O 4.938512 3.939569 2.917846 3.183890 4.360277 15 H 6.635570 5.715426 4.479225 4.286577 5.468967 16 H 6.293208 5.572278 4.189728 3.488949 4.572796 17 H 4.841656 4.505787 3.324827 2.168993 2.811156 18 H 3.397565 2.146456 1.081355 2.142785 3.377203 19 H 2.156947 1.086022 2.145173 3.417820 3.851546 20 H 1.085649 2.161437 3.406464 3.923620 3.390937 6 7 8 9 10 6 C 0.000000 7 H 1.082564 0.000000 8 N 2.435949 2.594304 0.000000 9 O 3.537222 3.802379 1.233342 0.000000 10 O 2.686414 2.329040 1.230409 2.175664 0.000000 11 C 3.822379 4.675096 2.986493 2.646460 4.186586 12 C 4.969828 5.860860 4.161831 3.598952 5.387884 13 C 5.466914 6.409081 5.072692 4.615432 6.290057 14 O 5.113686 6.089342 5.243133 5.041380 6.399145 15 H 6.530520 7.440434 5.944067 5.326116 7.161789 16 H 5.873671 6.705966 4.741316 3.967919 5.933928 17 H 4.147130 4.851251 2.832526 2.339711 3.928520 18 H 3.867620 4.949710 4.648126 4.877953 5.672006 19 H 3.393920 4.307465 5.322560 6.034741 5.964003 20 H 2.148235 2.500241 4.583486 5.651983 4.717879 11 12 13 14 15 11 C 0.000000 12 C 1.351704 0.000000 13 C 2.554254 1.475973 0.000000 14 O 3.079358 2.416491 1.219002 0.000000 15 H 3.441733 2.167290 1.111942 2.017507 0.000000 16 H 2.081799 1.088579 2.159092 3.298873 2.355747 17 H 1.086113 2.071212 3.476595 4.137248 4.215021 18 H 2.685917 2.931598 2.902417 2.428394 3.943980 19 H 4.642232 5.225831 5.102849 4.272138 6.148931 20 H 5.395799 6.363537 6.531634 5.837002 7.620562 16 17 18 19 20 16 H 0.000000 17 H 2.315321 0.000000 18 H 3.901376 3.590034 0.000000 19 H 6.253187 5.412089 2.463258 0.000000 20 H 7.372559 5.906040 4.297274 2.495442 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454108 2.404808 0.112792 2 6 0 -0.119173 2.567649 -0.260893 3 6 0 0.682745 1.457916 -0.514989 4 6 0 0.188050 0.147799 -0.400466 5 6 0 -1.168488 0.019645 -0.026335 6 6 0 -1.981704 1.123337 0.228138 7 1 0 -3.010658 0.955395 0.519676 8 7 0 -1.788830 -1.303846 0.154463 9 8 0 -1.049935 -2.288953 0.223256 10 8 0 -3.015474 -1.356197 0.235160 11 6 0 1.027883 -1.001387 -0.790940 12 6 0 2.321904 -1.255080 -0.493864 13 6 0 3.219070 -0.548140 0.440922 14 8 0 3.051686 0.555807 0.930052 15 1 0 4.127901 -1.134858 0.698220 16 1 0 2.750217 -2.164533 -0.911532 17 1 0 0.530049 -1.739786 -1.412687 18 1 0 1.714019 1.595345 -0.809806 19 1 0 0.303766 3.563374 -0.356277 20 1 0 -2.080772 3.267436 0.317242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1466858 0.6867044 0.4606286 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 739.6587442432 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= 3.89D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305120.kestrel.chem.wisc.edu/Gau-218605.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) = -627.460042427 A.U. after 1 cycles NFock= 1 Conv=0.76D-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=247038297. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.19D-14 1.59D-09 XBig12= 2.42D+02 7.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.19D-14 1.59D-09 XBig12= 9.91D+01 3.85D+00. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 8.73D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 5.20D-03 8.82D-03. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 1.08D-05 2.96D-04. 52 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 1.16D-08 1.14D-05. 15 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 1.06D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 9.19D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-15 Solved reduced A of dimension 370 with 63 vectors. Isotropic polarizability for W= 0.000000 112.37 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 -- -19.18789 -19.18629 -19.15089 -14.57823 -10.28171 Alpha occ. eigenvalues -- -10.26325 -10.24149 -10.23473 -10.22372 -10.22141 Alpha occ. eigenvalues -- -10.22086 -10.21838 -10.21087 -1.23023 -1.05656 Alpha occ. eigenvalues -- -1.04453 -0.90005 -0.82238 -0.81230 -0.76758 Alpha occ. eigenvalues -- -0.71163 -0.67405 -0.63085 -0.60436 -0.56975 Alpha occ. eigenvalues -- -0.54288 -0.53811 -0.51841 -0.51541 -0.49552 Alpha occ. eigenvalues -- -0.47756 -0.46086 -0.45565 -0.43689 -0.41305 Alpha occ. eigenvalues -- -0.39738 -0.39395 -0.38576 -0.37548 -0.32391 Alpha occ. eigenvalues -- -0.31505 -0.30675 -0.29251 -0.28239 -0.26729 Alpha occ. eigenvalues -- -0.25218 Alpha virt. eigenvalues -- -0.09988 -0.07438 -0.02110 -0.00425 0.06447 Alpha virt. eigenvalues -- 0.07799 0.09135 0.13296 0.13595 0.14296 Alpha virt. eigenvalues -- 0.15844 0.17098 0.17833 0.18505 0.22747 Alpha virt. eigenvalues -- 0.25580 0.27056 0.27170 0.28638 0.29819 Alpha virt. eigenvalues -- 0.31786 0.37267 0.39036 0.40780 0.46424 Alpha virt. eigenvalues -- 0.48592 0.49369 0.50329 0.51276 0.52492 Alpha virt. eigenvalues -- 0.54054 0.55802 0.56871 0.57353 0.57736 Alpha virt. eigenvalues -- 0.58397 0.58758 0.59807 0.60793 0.62174 Alpha virt. eigenvalues -- 0.64014 0.64647 0.67979 0.69563 0.70949 Alpha virt. eigenvalues -- 0.72078 0.75218 0.77323 0.80237 0.80708 Alpha virt. eigenvalues -- 0.81526 0.82162 0.83272 0.84306 0.85918 Alpha virt. eigenvalues -- 0.86432 0.87673 0.89994 0.90585 0.92003 Alpha virt. eigenvalues -- 0.93182 0.96164 0.97387 0.98975 0.99952 Alpha virt. eigenvalues -- 1.01219 1.01999 1.03403 1.05449 1.06194 Alpha virt. eigenvalues -- 1.07545 1.10835 1.14459 1.18569 1.20576 Alpha virt. eigenvalues -- 1.22138 1.25239 1.27968 1.30454 1.33089 Alpha virt. eigenvalues -- 1.35159 1.39095 1.40705 1.42161 1.44151 Alpha virt. eigenvalues -- 1.45554 1.46076 1.46513 1.48281 1.51233 Alpha virt. eigenvalues -- 1.54502 1.58047 1.59819 1.66043 1.69473 Alpha virt. eigenvalues -- 1.72090 1.74592 1.77011 1.78070 1.78799 Alpha virt. eigenvalues -- 1.80300 1.82272 1.83364 1.86798 1.88733 Alpha virt. eigenvalues -- 1.89943 1.92427 1.93673 1.95949 1.97018 Alpha virt. eigenvalues -- 1.99459 2.00925 2.03599 2.05464 2.09830 Alpha virt. eigenvalues -- 2.11624 2.12334 2.14794 2.15974 2.17339 Alpha virt. eigenvalues -- 2.19502 2.25414 2.25792 2.28090 2.31029 Alpha virt. eigenvalues -- 2.33110 2.41197 2.45592 2.46490 2.51260 Alpha virt. eigenvalues -- 2.54805 2.55798 2.59743 2.61029 2.63428 Alpha virt. eigenvalues -- 2.65253 2.66942 2.70749 2.72573 2.75219 Alpha virt. eigenvalues -- 2.78496 2.84600 2.86914 2.90131 2.91241 Alpha virt. eigenvalues -- 2.94435 3.05846 3.14698 3.21832 3.40615 Alpha virt. eigenvalues -- 3.72400 3.87935 3.90263 3.95750 4.05020 Alpha virt. eigenvalues -- 4.07065 4.11179 4.15120 4.23026 4.32242 Alpha virt. eigenvalues -- 4.36052 4.49358 4.71553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893989 0.523315 -0.021187 -0.034725 -0.008399 0.487492 2 C 0.523315 4.890895 0.500485 -0.016107 -0.052562 -0.023292 3 C -0.021187 0.500485 4.948979 0.510018 0.004361 -0.056348 4 C -0.034725 -0.016107 0.510018 4.810892 0.441384 -0.056911 5 C -0.008399 -0.052562 0.004361 0.441384 5.023903 0.450073 6 C 0.487492 -0.023292 -0.056348 -0.056911 0.450073 5.069379 7 H -0.036312 0.004155 0.000218 0.005046 -0.029558 0.349126 8 N 0.004454 -0.000206 0.005195 -0.038022 0.162367 -0.053476 9 O -0.000049 -0.000003 0.000330 -0.016767 -0.071683 0.007020 10 O 0.001148 -0.000009 -0.000064 0.004276 -0.093940 0.000413 11 C -0.000464 0.008125 -0.063329 0.371286 -0.051939 0.009328 12 C 0.000026 0.000162 -0.006925 -0.033376 0.003595 -0.000157 13 C -0.000005 0.000020 0.000743 -0.005768 -0.000105 0.000004 14 O 0.000013 -0.000542 -0.004780 0.001338 0.000050 -0.000009 15 H 0.000000 -0.000001 0.000003 0.000255 0.000001 -0.000000 16 H -0.000000 0.000004 0.000028 0.004448 -0.000095 0.000002 17 H 0.000016 -0.000161 0.003266 -0.041456 -0.007332 -0.000052 18 H 0.004717 -0.040994 0.357157 -0.037134 0.005677 0.000373 19 H -0.041411 0.361422 -0.036038 0.003662 0.000754 0.004253 20 H 0.362248 -0.039713 0.004356 0.000729 0.003468 -0.038215 7 8 9 10 11 12 1 C -0.036312 0.004454 -0.000049 0.001148 -0.000464 0.000026 2 C 0.004155 -0.000206 -0.000003 -0.000009 0.008125 0.000162 3 C 0.000218 0.005195 0.000330 -0.000064 -0.063329 -0.006925 4 C 0.005046 -0.038022 -0.016767 0.004276 0.371286 -0.033376 5 C -0.029558 0.162367 -0.071683 -0.093940 -0.051939 0.003595 6 C 0.349126 -0.053476 0.007020 0.000413 0.009328 -0.000157 7 H 0.518350 -0.012898 0.000226 0.019049 -0.000098 0.000001 8 N -0.012898 6.022607 0.267170 0.293113 -0.016587 0.000459 9 O 0.000226 0.267170 8.295047 -0.096441 0.006421 -0.001284 10 O 0.019049 0.293113 -0.096441 8.258419 0.000163 -0.000004 11 C -0.000098 -0.016587 0.006421 0.000163 5.007650 0.572203 12 C 0.000001 0.000459 -0.001284 -0.000004 0.572203 5.193568 13 C 0.000000 -0.000009 -0.000035 -0.000000 -0.030776 0.327682 14 O -0.000000 0.000001 0.000001 0.000000 -0.006454 -0.071669 15 H -0.000000 0.000000 0.000001 0.000000 0.005716 -0.113035 16 H -0.000000 -0.000006 -0.000028 0.000000 -0.032186 0.335401 17 H 0.000000 0.000225 0.005370 -0.000136 0.351820 -0.031741 18 H 0.000012 -0.000060 0.000004 0.000001 -0.010192 0.002137 19 H -0.000143 0.000004 -0.000000 0.000000 -0.000171 -0.000003 20 H -0.004718 -0.000076 0.000001 0.000000 0.000008 -0.000000 13 14 15 16 17 18 1 C -0.000005 0.000013 0.000000 -0.000000 0.000016 0.004717 2 C 0.000020 -0.000542 -0.000001 0.000004 -0.000161 -0.040994 3 C 0.000743 -0.004780 0.000003 0.000028 0.003266 0.357157 4 C -0.005768 0.001338 0.000255 0.004448 -0.041456 -0.037134 5 C -0.000105 0.000050 0.000001 -0.000095 -0.007332 0.005677 6 C 0.000004 -0.000009 -0.000000 0.000002 -0.000052 0.000373 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000012 8 N -0.000009 0.000001 0.000000 -0.000006 0.000225 -0.000060 9 O -0.000035 0.000001 0.000001 -0.000028 0.005370 0.000004 10 O -0.000000 0.000000 0.000000 0.000000 -0.000136 0.000001 11 C -0.030776 -0.006454 0.005716 -0.032186 0.351820 -0.010192 12 C 0.327682 -0.071669 -0.113035 0.335401 -0.031741 0.002137 13 C 4.617625 0.539835 0.350146 -0.030606 0.003921 0.000578 14 O 0.539835 7.991740 -0.055435 0.003366 -0.000061 0.011259 15 H 0.350146 -0.055435 0.698432 0.004048 -0.000203 0.000211 16 H -0.030606 0.003366 0.004048 0.581310 -0.008987 -0.000086 17 H 0.003921 -0.000061 -0.000203 -0.008987 0.547737 0.000008 18 H 0.000578 0.011259 0.000211 -0.000086 0.000008 0.544484 19 H 0.000000 -0.000021 -0.000000 -0.000000 0.000002 -0.005077 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000158 19 20 1 C -0.041411 0.362248 2 C 0.361422 -0.039713 3 C -0.036038 0.004356 4 C 0.003662 0.000729 5 C 0.000754 0.003468 6 C 0.004253 -0.038215 7 H -0.000143 -0.004718 8 N 0.000004 -0.000076 9 O -0.000000 0.000001 10 O 0.000000 0.000000 11 C -0.000171 0.000008 12 C -0.000003 -0.000000 13 C 0.000000 -0.000000 14 O -0.000021 0.000000 15 H -0.000000 0.000000 16 H -0.000000 0.000000 17 H 0.000002 -0.000000 18 H -0.005077 -0.000158 19 H 0.563406 -0.004777 20 H -0.004777 0.563222 Mulliken charges: 1 1 C -0.134865 2 C -0.114993 3 C -0.146469 4 C 0.126934 5 C 0.219980 6 C -0.149003 7 H 0.187544 8 N 0.365746 9 O -0.395303 10 O -0.385987 11 C -0.120524 12 C -0.177041 13 C 0.226749 14 O -0.408630 15 H 0.109861 16 H 0.143387 17 H 0.177766 18 H 0.167086 19 H 0.154138 20 H 0.153623 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018758 2 C 0.039145 3 C 0.020617 4 C 0.126934 5 C 0.219980 6 C 0.038541 8 N 0.365746 9 O -0.395303 10 O -0.385987 11 C 0.057242 12 C -0.033655 13 C 0.336610 14 O -0.408630 APT charges: 1 1 C -0.061627 2 C 0.090910 3 C -0.099522 4 C 0.043898 5 C -0.068596 6 C -0.063402 7 H 0.090807 8 N 1.161213 9 O -0.636191 10 O -0.651788 11 C 0.292569 12 C -0.390725 13 C 0.843964 14 O -0.588800 15 H -0.109503 16 H 0.003412 17 H 0.020687 18 H 0.057731 19 H 0.033378 20 H 0.031585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030042 2 C 0.124287 3 C -0.041792 4 C 0.043898 5 C -0.068596 6 C 0.027405 8 N 1.161213 9 O -0.636191 10 O -0.651788 11 C 0.313255 12 C -0.387312 13 C 0.734461 14 O -0.588800 Electronic spatial extent (au): = 2338.2892 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9390 Y= 2.1695 Z= -1.9201 Tot= 3.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8177 YY= -69.8854 ZZ= -73.6488 XY= -12.9256 XZ= -4.4259 YZ= 0.9238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7004 YY= 3.2319 ZZ= -0.5315 XY= -12.9256 XZ= -4.4259 YZ= 0.9238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9757 YYY= 24.1863 ZZZ= 5.9010 XYY= 7.3644 XXY= -4.2334 XXZ= -6.9284 XZZ= -6.5762 YZZ= -12.0523 YYZ= -4.7156 XYZ= -8.5536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1745.5244 YYYY= -1011.4896 ZZZZ= -171.2006 XXXY= -98.0038 XXXZ= -25.5621 YYYX= -13.1851 YYYZ= 10.5711 ZZZX= 3.6160 ZZZY= 0.1116 XXYY= -457.3697 XXZZ= -326.6258 YYZZ= -208.4987 XXYZ= -5.1000 YYXZ= -8.7583 ZZXY= 11.1023 N-N= 7.396587442432D+02 E-N=-2.942185306962D+03 KE= 6.217474967729D+02 Exact polarizability: 153.675 -14.561 131.858 -3.679 5.495 51.578 Approx polarizability: 261.116 -21.808 228.664 -8.534 13.738 83.682 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 --- -4.1681 -1.9532 -0.0007 0.0006 0.0007 3.0815 Low frequencies --- 21.6926 65.0731 90.5679 Diagonal vibrational polarizability: 43.1184488 28.3860868 153.7418327 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 -- 21.6875 65.0730 90.5676 Red. masses -- 10.4450 10.7015 4.7291 Frc consts -- 0.0029 0.0267 0.0229 IR Inten -- 2.6167 2.1784 5.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 -0.01 0.03 0.03 0.13 -0.02 0.20 2 6 0.01 0.02 -0.15 -0.02 0.04 -0.04 0.07 -0.04 -0.03 3 6 -0.00 0.02 -0.19 -0.02 0.06 -0.08 0.01 -0.05 -0.18 4 6 0.01 0.02 -0.13 0.00 0.06 -0.04 0.00 -0.04 -0.10 5 6 0.05 0.01 -0.01 0.03 0.04 0.03 0.04 -0.02 0.03 6 6 0.07 0.01 0.04 0.01 0.02 0.05 0.11 -0.01 0.20 7 1 0.09 0.01 0.14 0.02 0.00 0.09 0.14 0.01 0.32 8 7 0.09 0.01 0.05 0.11 0.02 0.06 0.00 -0.01 -0.03 9 8 0.09 -0.01 -0.27 0.20 0.12 0.48 -0.02 -0.03 0.01 10 8 0.11 0.01 0.42 0.08 -0.09 -0.33 -0.01 0.02 -0.14 11 6 0.03 0.04 -0.18 -0.05 0.04 -0.11 -0.00 -0.06 -0.04 12 6 -0.00 0.03 -0.08 -0.05 0.00 -0.18 -0.03 -0.03 0.08 13 6 -0.15 -0.03 0.11 -0.06 -0.07 -0.12 -0.14 0.07 0.12 14 8 -0.34 -0.14 0.31 -0.24 -0.24 0.19 -0.13 0.18 -0.12 15 1 -0.09 0.05 0.06 0.08 0.05 -0.38 -0.24 0.04 0.40 16 1 0.08 0.10 -0.14 -0.05 0.05 -0.28 0.02 -0.06 0.22 17 1 0.08 0.12 -0.32 -0.10 0.09 -0.14 0.03 -0.11 -0.02 18 1 -0.02 0.02 -0.28 -0.04 0.07 -0.15 -0.04 -0.07 -0.33 19 1 -0.01 0.02 -0.20 -0.05 0.05 -0.07 0.08 -0.05 -0.07 20 1 0.05 0.01 0.00 -0.00 0.02 0.06 0.19 -0.01 0.35 4 5 6 A A A Frequencies -- 100.3965 166.5873 214.5030 Red. masses -- 3.4904 5.1961 6.0874 Frc consts -- 0.0207 0.0850 0.1650 IR Inten -- 5.4998 1.2354 0.6683 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 0.09 -0.01 0.00 0.01 -0.04 0.06 2 6 0.06 -0.06 -0.03 0.16 -0.05 0.26 -0.02 -0.03 -0.02 3 6 0.02 -0.08 -0.01 0.09 -0.07 0.14 -0.06 -0.04 -0.14 4 6 0.00 -0.07 0.04 -0.00 -0.05 -0.08 -0.06 -0.04 -0.16 5 6 -0.00 -0.03 0.03 -0.04 -0.02 -0.19 -0.05 -0.05 -0.10 6 6 0.04 -0.00 0.03 -0.02 0.00 -0.24 -0.00 -0.04 0.01 7 1 0.03 0.03 0.03 -0.06 0.04 -0.37 0.02 -0.04 0.08 8 7 -0.07 -0.00 -0.00 -0.01 -0.00 0.01 -0.10 -0.02 0.02 9 8 -0.13 -0.05 -0.01 0.02 0.03 0.13 -0.13 -0.03 0.15 10 8 -0.08 0.06 -0.03 -0.00 -0.02 0.12 -0.10 0.04 0.03 11 6 0.03 -0.07 0.07 -0.01 -0.04 -0.10 0.07 0.07 -0.18 12 6 0.08 0.07 -0.05 0.00 0.04 -0.08 0.10 0.22 -0.14 13 6 0.13 0.19 -0.17 -0.11 0.08 -0.00 0.03 -0.02 0.14 14 8 -0.10 0.02 0.14 -0.15 0.10 -0.07 0.28 -0.00 0.19 15 1 0.40 0.44 -0.56 -0.15 0.08 0.14 -0.23 -0.34 0.35 16 1 0.14 0.12 -0.08 0.08 0.06 -0.05 0.18 0.28 -0.20 17 1 0.03 -0.15 0.17 0.01 -0.07 -0.09 0.17 0.01 -0.21 18 1 0.02 -0.11 -0.05 0.12 -0.10 0.24 -0.06 -0.05 -0.18 19 1 0.08 -0.07 -0.07 0.26 -0.07 0.51 -0.00 -0.04 0.02 20 1 0.09 0.00 0.01 0.11 0.00 0.02 0.04 -0.05 0.18 7 8 9 A A A Frequencies -- 230.9081 273.2902 367.8439 Red. masses -- 3.8792 6.5213 6.8483 Frc consts -- 0.1219 0.2870 0.5460 IR Inten -- 2.3011 7.8791 2.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.15 -0.14 -0.08 0.07 -0.08 0.01 0.13 2 6 -0.01 0.01 0.07 -0.16 0.07 0.07 -0.11 -0.11 -0.02 3 6 -0.06 0.02 -0.15 -0.03 0.17 -0.02 -0.11 -0.13 -0.04 4 6 -0.06 0.03 -0.18 0.15 0.07 -0.09 0.01 -0.14 0.08 5 6 -0.07 0.03 -0.18 0.15 -0.05 -0.12 -0.08 0.05 -0.04 6 6 -0.04 0.02 -0.05 0.04 -0.15 -0.05 -0.10 0.03 0.00 7 1 -0.03 0.00 -0.01 0.07 -0.30 -0.06 -0.10 -0.04 -0.02 8 7 0.00 0.02 -0.05 0.02 0.01 -0.01 -0.07 0.17 -0.03 9 8 0.07 0.07 0.00 -0.18 -0.12 0.12 0.12 0.31 -0.05 10 8 0.02 -0.06 0.05 0.01 0.27 0.04 -0.06 0.01 0.02 11 6 -0.04 -0.04 0.05 0.17 0.04 -0.03 0.19 -0.11 0.10 12 6 -0.08 -0.10 0.21 0.12 -0.15 0.05 0.28 -0.04 -0.10 13 6 0.11 0.03 -0.06 0.08 -0.05 -0.00 0.11 -0.08 0.07 14 8 0.08 -0.03 0.08 -0.14 -0.05 -0.08 -0.10 -0.05 -0.10 15 1 0.32 0.19 -0.45 0.16 0.10 0.05 0.03 -0.06 0.40 16 1 -0.15 -0.19 0.34 0.04 -0.23 0.15 0.32 0.04 -0.24 17 1 -0.00 -0.13 0.13 0.10 0.03 0.03 0.24 -0.11 0.06 18 1 -0.06 0.03 -0.16 -0.04 0.33 0.01 -0.13 -0.07 -0.07 19 1 0.02 0.01 0.20 -0.26 0.12 0.16 -0.06 -0.14 -0.08 20 1 0.07 0.01 0.35 -0.24 -0.18 0.15 0.01 0.05 0.24 10 11 12 A A A Frequencies -- 397.2553 421.7057 456.6428 Red. masses -- 8.1563 3.5139 3.6759 Frc consts -- 0.7584 0.3682 0.4516 IR Inten -- 4.0153 3.1156 4.7183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.16 -0.09 -0.01 0.02 -0.09 -0.04 0.05 -0.08 2 6 -0.09 -0.22 0.06 -0.02 0.01 -0.08 0.04 -0.01 0.17 3 6 0.01 -0.16 0.10 0.05 -0.01 0.21 -0.08 -0.03 -0.12 4 6 -0.02 -0.13 -0.09 -0.01 -0.01 -0.10 -0.02 -0.04 -0.03 5 6 0.07 -0.00 0.05 -0.04 -0.01 -0.10 0.03 0.00 0.26 6 6 -0.05 -0.13 0.10 0.07 0.00 0.19 -0.03 0.05 -0.06 7 1 -0.01 -0.24 0.16 0.14 -0.00 0.44 -0.10 0.06 -0.27 8 7 0.15 0.16 -0.01 -0.09 0.00 -0.03 -0.03 0.01 0.13 9 8 0.11 0.13 -0.04 -0.00 0.08 0.04 -0.01 0.01 -0.03 10 8 0.14 0.35 -0.05 -0.09 -0.09 0.03 -0.04 -0.03 -0.05 11 6 -0.14 -0.16 -0.13 0.09 0.05 -0.18 0.10 0.04 -0.19 12 6 -0.15 0.01 0.03 0.01 -0.08 0.11 0.02 -0.09 0.11 13 6 -0.10 0.09 -0.03 0.05 0.01 0.00 0.06 0.00 0.02 14 8 0.12 0.07 0.11 -0.02 0.01 -0.02 0.00 0.01 -0.01 15 1 -0.07 0.04 -0.24 0.18 0.16 -0.15 0.20 0.15 -0.14 16 1 -0.01 0.03 0.11 0.03 -0.08 0.13 0.08 -0.03 0.05 17 1 -0.08 -0.18 -0.16 0.18 0.13 -0.36 0.21 0.17 -0.45 18 1 0.02 -0.08 0.18 0.12 -0.01 0.46 -0.14 -0.03 -0.31 19 1 -0.10 -0.22 0.09 -0.02 0.00 -0.17 0.13 -0.04 0.31 20 1 -0.15 -0.13 -0.25 -0.03 0.02 -0.16 -0.07 0.07 -0.26 13 14 15 A A A Frequencies -- 516.8458 561.5749 587.9752 Red. masses -- 3.0438 5.2374 5.5388 Frc consts -- 0.4791 0.9731 1.1282 IR Inten -- 7.4912 2.0546 6.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.13 0.01 -0.22 -0.09 0.05 -0.16 -0.16 2 6 0.01 -0.07 -0.11 0.04 -0.01 0.08 0.12 -0.12 0.07 3 6 0.05 -0.03 -0.00 0.16 0.12 -0.11 0.06 -0.05 -0.09 4 6 0.03 0.02 0.21 0.13 0.11 -0.04 -0.18 0.10 -0.10 5 6 -0.01 -0.04 -0.02 0.12 -0.04 0.09 -0.14 -0.01 -0.02 6 6 -0.05 -0.08 -0.11 0.07 -0.19 0.03 -0.13 -0.05 0.14 7 1 -0.09 -0.05 -0.25 0.06 -0.27 -0.06 -0.09 0.10 0.37 8 7 -0.02 0.01 -0.03 -0.14 0.08 0.03 0.04 -0.01 0.01 9 8 0.01 0.04 0.02 -0.00 0.22 -0.04 0.03 -0.03 0.00 10 8 -0.02 0.04 0.02 -0.16 -0.13 0.02 0.04 0.10 -0.02 11 6 0.00 0.16 -0.08 -0.04 0.02 0.06 0.02 0.26 0.15 12 6 -0.09 -0.02 0.10 -0.03 0.02 -0.05 0.03 0.14 0.07 13 6 -0.01 -0.00 0.00 -0.05 0.02 -0.04 0.13 -0.09 0.03 14 8 0.01 0.01 -0.02 0.01 0.00 0.03 -0.10 -0.08 -0.11 15 1 0.12 0.11 -0.22 -0.14 -0.08 0.03 0.14 -0.03 0.12 16 1 -0.04 0.12 -0.14 -0.14 -0.13 0.18 -0.20 0.10 -0.08 17 1 0.06 0.44 -0.47 -0.20 -0.12 0.37 0.15 0.21 0.12 18 1 0.02 -0.07 -0.15 0.13 0.18 -0.21 0.12 -0.22 0.08 19 1 -0.10 -0.04 -0.30 -0.16 0.09 0.20 0.11 -0.09 0.36 20 1 0.13 -0.11 0.25 -0.09 -0.26 -0.22 0.15 -0.07 -0.18 16 17 18 A A A Frequencies -- 674.7380 699.7005 738.0620 Red. masses -- 5.5517 4.2055 1.7043 Frc consts -- 1.4892 1.2131 0.5470 IR Inten -- 3.8967 16.4580 17.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.12 0.09 -0.05 0.11 -0.02 -0.01 -0.05 2 6 0.04 0.18 0.10 -0.02 0.09 -0.15 -0.01 0.01 -0.03 3 6 -0.29 -0.03 -0.03 -0.07 -0.00 0.15 0.02 0.03 -0.06 4 6 -0.06 -0.10 0.14 -0.12 -0.02 -0.18 0.03 0.01 0.03 5 6 0.01 -0.21 -0.09 0.00 -0.11 0.12 -0.00 0.01 -0.07 6 6 0.32 -0.09 0.01 0.06 -0.06 -0.17 0.00 -0.01 -0.02 7 1 0.35 -0.04 0.11 0.05 0.02 -0.17 0.12 -0.04 0.37 8 7 -0.04 -0.04 -0.09 -0.01 0.00 0.23 0.01 0.02 0.16 9 8 0.11 0.07 0.01 0.07 0.04 -0.08 -0.02 -0.01 -0.04 10 8 -0.04 0.09 0.02 -0.04 0.05 -0.07 -0.01 -0.02 -0.05 11 6 -0.04 0.04 0.08 0.01 0.06 -0.02 -0.02 -0.06 0.06 12 6 -0.05 0.04 0.04 0.01 0.06 0.00 -0.01 -0.04 0.00 13 6 -0.02 -0.02 0.00 0.03 -0.01 -0.02 -0.03 -0.00 0.02 14 8 -0.00 -0.01 -0.02 -0.03 -0.03 -0.01 0.02 0.02 0.00 15 1 0.03 -0.00 -0.09 -0.03 -0.07 0.09 0.04 0.06 -0.09 16 1 -0.00 0.19 -0.22 -0.18 -0.16 0.29 0.19 0.22 -0.36 17 1 0.04 0.16 -0.13 -0.00 -0.20 0.30 0.05 0.19 -0.30 18 1 -0.31 -0.16 -0.16 0.04 -0.10 0.49 0.12 0.04 0.28 19 1 0.21 0.11 0.15 0.02 0.08 -0.11 0.07 0.02 0.41 20 1 -0.24 -0.18 -0.11 0.04 -0.14 0.34 0.10 -0.03 0.40 19 20 21 A A A Frequencies -- 778.9194 783.2945 801.0491 Red. masses -- 2.6362 3.4322 2.1247 Frc consts -- 0.9424 1.2407 0.8033 IR Inten -- 11.4309 16.6407 9.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 0.08 0.02 -0.02 0.03 2 6 -0.04 -0.14 0.02 -0.06 -0.10 0.01 0.03 0.03 0.08 3 6 -0.04 -0.10 -0.02 0.02 -0.05 0.03 0.02 0.02 0.05 4 6 0.08 -0.04 0.11 0.02 -0.02 -0.14 -0.00 0.00 0.01 5 6 0.04 0.02 -0.11 0.14 0.05 0.01 -0.07 -0.00 -0.17 6 6 0.08 0.03 -0.03 0.14 0.01 -0.03 -0.01 -0.01 0.04 7 1 0.18 -0.11 0.27 0.09 -0.22 -0.33 -0.04 0.02 -0.06 8 7 0.02 0.05 0.10 0.02 0.07 0.00 0.01 0.01 0.19 9 8 -0.05 -0.00 -0.03 -0.10 0.02 0.01 0.01 -0.01 -0.05 10 8 0.02 -0.05 -0.03 0.04 -0.09 0.00 -0.00 0.01 -0.05 11 6 0.04 0.17 -0.06 -0.08 -0.00 0.10 -0.01 -0.03 0.00 12 6 -0.02 0.05 0.00 -0.08 0.19 0.11 0.01 -0.02 -0.00 13 6 -0.02 0.01 -0.05 0.05 -0.07 0.05 0.01 0.00 0.01 14 8 -0.01 -0.02 0.01 -0.04 -0.05 -0.08 0.00 0.00 0.00 15 1 -0.11 -0.09 0.03 0.13 -0.01 -0.13 0.02 0.01 0.01 16 1 -0.32 -0.30 0.47 0.04 0.46 -0.38 0.04 0.02 -0.05 17 1 -0.13 -0.05 0.36 0.16 0.11 -0.23 0.00 0.00 -0.04 18 1 -0.08 -0.03 -0.11 0.01 0.04 0.04 -0.14 0.03 -0.53 19 1 0.13 -0.20 0.11 -0.03 -0.14 -0.20 -0.19 0.06 -0.55 20 1 0.06 0.11 0.22 -0.15 0.06 -0.22 -0.14 -0.01 -0.49 22 23 24 A A A Frequencies -- 867.1867 878.0062 919.0415 Red. masses -- 8.1127 1.9331 2.6246 Frc consts -- 3.5945 0.8780 1.3061 IR Inten -- 37.6504 14.1237 23.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.21 0.08 0.03 -0.01 0.06 0.00 -0.01 0.03 2 6 -0.09 -0.20 0.02 -0.00 -0.03 -0.02 0.00 0.06 -0.04 3 6 0.17 -0.01 -0.08 -0.07 -0.03 -0.08 0.01 0.04 -0.11 4 6 0.11 0.03 -0.07 -0.03 0.02 -0.01 0.05 -0.04 0.14 5 6 0.03 -0.04 -0.02 -0.01 -0.00 -0.04 -0.02 0.01 -0.08 6 6 0.05 0.09 0.02 0.04 -0.01 0.07 -0.01 -0.00 0.09 7 1 -0.00 -0.02 -0.24 -0.12 -0.01 -0.50 -0.17 0.01 -0.44 8 7 -0.14 -0.29 0.05 0.02 0.04 0.03 -0.00 -0.01 0.04 9 8 0.33 -0.08 -0.02 -0.04 0.01 -0.00 0.02 -0.01 -0.01 10 8 -0.27 0.20 -0.01 0.04 -0.02 -0.01 -0.01 0.01 -0.01 11 6 0.03 0.05 0.10 0.06 0.08 0.07 -0.07 -0.10 -0.14 12 6 -0.02 0.02 0.02 0.03 -0.12 -0.05 -0.04 0.14 0.04 13 6 -0.10 -0.01 -0.05 -0.09 0.03 -0.05 0.13 -0.02 0.05 14 8 0.01 -0.01 -0.00 0.03 0.03 0.04 -0.04 -0.03 -0.04 15 1 -0.09 -0.04 -0.14 -0.11 0.02 -0.03 0.12 -0.03 0.07 16 1 0.02 0.09 -0.07 0.01 -0.11 -0.08 -0.08 -0.00 0.29 17 1 0.07 0.14 -0.04 -0.01 0.20 -0.02 -0.06 -0.25 0.03 18 1 0.22 0.23 0.17 0.12 -0.09 0.58 0.18 0.02 0.50 19 1 -0.01 -0.23 0.01 0.07 -0.05 0.08 0.04 0.08 0.33 20 1 -0.05 0.33 -0.19 -0.11 0.01 -0.45 -0.09 -0.02 -0.23 25 26 27 A A A Frequencies -- 952.1850 974.8908 1000.6190 Red. masses -- 3.1568 1.3721 1.2984 Frc consts -- 1.6863 0.7683 0.7659 IR Inten -- 47.9767 3.4486 1.1799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 -0.00 0.05 -0.03 0.00 -0.10 2 6 -0.03 -0.08 -0.00 0.02 -0.01 0.09 0.03 -0.00 0.09 3 6 0.01 -0.02 0.01 -0.02 0.01 -0.09 -0.01 0.00 -0.04 4 6 -0.04 0.06 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 5 6 0.02 -0.01 -0.00 0.01 -0.00 0.03 0.00 0.00 -0.00 6 6 0.08 0.00 -0.02 -0.02 0.01 -0.10 0.02 -0.00 0.05 7 1 0.09 -0.06 -0.06 0.17 0.02 0.59 -0.10 -0.02 -0.37 8 7 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 9 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.15 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 12 6 -0.06 -0.16 -0.15 -0.01 0.01 -0.00 0.01 0.01 -0.02 13 6 0.26 0.04 0.14 0.02 -0.00 0.00 0.01 0.00 -0.00 14 8 -0.03 0.08 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.25 0.18 0.46 0.01 -0.00 0.02 -0.01 -0.01 0.02 16 1 -0.31 -0.20 -0.35 -0.02 -0.01 0.04 -0.07 -0.10 0.15 17 1 -0.42 0.19 0.00 -0.02 -0.01 -0.01 0.06 0.09 -0.17 18 1 -0.00 -0.03 -0.03 0.15 -0.01 0.49 0.07 -0.02 0.23 19 1 0.03 -0.10 0.03 -0.15 0.01 -0.47 -0.16 0.02 -0.55 20 1 -0.02 0.02 0.02 -0.09 0.01 -0.28 0.16 -0.02 0.58 28 29 30 A A A Frequencies -- 1008.4725 1034.1686 1075.0491 Red. masses -- 1.2422 1.7923 2.6230 Frc consts -- 0.7443 1.1294 1.7861 IR Inten -- 2.4093 4.0316 0.5306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.00 0.00 0.00 0.18 -0.14 -0.06 2 6 0.01 -0.00 0.02 0.00 0.01 -0.00 -0.11 -0.14 0.03 3 6 -0.01 0.00 -0.02 0.01 -0.00 -0.00 -0.16 0.06 0.05 4 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.05 0.04 -0.01 5 6 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.03 0.09 -0.01 6 6 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.05 0.09 -0.01 7 1 -0.04 0.01 -0.10 -0.00 -0.02 -0.00 -0.01 0.53 -0.01 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 9 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 11 6 0.03 0.06 -0.08 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 12 6 -0.03 -0.05 0.07 -0.04 -0.03 0.10 -0.00 0.02 0.01 13 6 -0.01 -0.01 0.02 0.10 0.09 -0.19 0.01 0.00 -0.00 14 8 0.00 0.00 -0.01 -0.03 -0.03 0.04 -0.00 -0.01 -0.00 15 1 0.03 0.03 -0.04 -0.47 -0.41 0.68 -0.01 -0.03 0.01 16 1 0.23 0.33 -0.49 0.07 0.14 -0.15 0.05 0.04 0.02 17 1 -0.20 -0.34 0.58 0.09 0.05 -0.15 -0.03 -0.00 -0.03 18 1 0.03 0.00 0.11 0.00 -0.00 -0.01 -0.22 0.48 0.08 19 1 -0.03 -0.00 -0.16 -0.00 0.01 0.01 -0.28 -0.08 0.09 20 1 0.06 0.01 0.14 -0.01 -0.00 0.00 0.42 0.03 -0.11 31 32 33 A A A Frequencies -- 1097.6332 1175.2875 1196.0928 Red. masses -- 3.3369 2.0754 1.1900 Frc consts -- 2.3687 1.6891 1.0030 IR Inten -- 11.0310 17.0078 6.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.02 -0.09 0.00 -0.04 -0.04 0.01 2 6 0.10 0.09 -0.02 -0.02 0.02 0.01 0.04 0.01 -0.01 3 6 -0.18 -0.06 0.05 0.04 -0.07 -0.01 -0.00 -0.00 -0.00 4 6 0.11 -0.03 -0.05 -0.09 0.01 0.03 0.07 -0.05 -0.03 5 6 0.17 0.22 -0.04 0.03 0.22 -0.01 0.02 0.00 -0.00 6 6 -0.17 -0.08 0.04 0.10 0.06 -0.03 -0.03 0.04 0.01 7 1 -0.08 -0.64 0.06 0.12 0.01 -0.02 -0.11 0.55 0.02 8 7 -0.02 -0.04 0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.00 9 8 0.05 -0.04 -0.00 0.03 -0.05 0.00 0.00 -0.00 0.00 10 8 -0.08 0.01 0.00 -0.03 0.00 0.00 -0.01 -0.00 0.00 11 6 -0.01 0.02 0.03 0.01 0.01 -0.02 0.01 0.02 0.02 12 6 -0.03 0.00 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.00 13 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 14 8 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 15 1 0.02 0.01 0.01 -0.00 0.01 -0.02 0.00 0.00 0.01 16 1 -0.15 -0.01 -0.09 0.08 -0.01 0.04 -0.15 -0.02 -0.08 17 1 -0.08 0.10 0.00 0.05 -0.08 0.05 -0.00 0.05 -0.01 18 1 -0.17 -0.16 0.08 0.09 -0.54 -0.05 -0.02 0.20 0.02 19 1 0.44 -0.06 -0.14 -0.40 0.19 0.13 0.39 -0.15 -0.12 20 1 0.18 0.08 -0.06 -0.42 -0.41 0.10 -0.49 -0.40 0.13 34 35 36 A A A Frequencies -- 1210.3143 1273.3022 1335.5908 Red. masses -- 1.7209 1.3106 1.3896 Frc consts -- 1.4852 1.2519 1.4604 IR Inten -- 7.6164 14.5518 8.1272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.02 -0.00 0.03 -0.00 -0.01 2 6 0.04 -0.08 -0.01 0.03 -0.02 -0.01 0.03 0.02 -0.01 3 6 -0.03 0.06 0.01 0.02 0.07 -0.01 0.03 -0.03 -0.01 4 6 -0.10 0.16 0.05 -0.09 -0.06 0.04 -0.01 -0.14 -0.02 5 6 -0.03 0.04 0.00 -0.02 0.04 0.00 -0.06 0.03 0.02 6 6 0.05 -0.03 -0.02 0.03 0.03 -0.01 0.00 0.03 0.00 7 1 0.09 -0.25 -0.02 0.09 -0.35 -0.02 0.06 -0.34 -0.02 8 7 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 9 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.03 -0.05 -0.04 0.04 0.00 -0.00 -0.02 0.05 0.01 12 6 0.06 -0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.00 0.00 13 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 14 8 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 15 1 -0.01 -0.02 -0.01 0.01 0.05 0.02 -0.00 -0.03 -0.00 16 1 0.47 0.08 0.24 -0.45 -0.10 -0.25 0.28 0.04 0.17 17 1 -0.10 -0.04 -0.01 0.50 -0.32 0.01 -0.44 0.32 0.03 18 1 -0.06 0.18 0.00 -0.02 0.45 0.02 -0.03 0.58 0.03 19 1 0.58 -0.33 -0.17 0.05 -0.03 -0.01 -0.19 0.12 0.05 20 1 -0.18 -0.13 0.04 -0.03 -0.05 0.00 -0.15 -0.14 0.03 37 38 39 A A A Frequencies -- 1362.8325 1389.6237 1443.4037 Red. masses -- 5.8631 11.8624 1.2750 Frc consts -- 6.4160 13.4963 1.5651 IR Inten -- 26.5547 234.1002 15.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.15 0.05 0.04 0.02 -0.01 0.01 0.01 -0.00 2 6 0.19 -0.08 -0.05 -0.04 0.00 0.01 -0.01 0.02 0.00 3 6 -0.03 0.26 0.02 -0.01 -0.03 0.00 0.01 -0.04 -0.01 4 6 -0.20 -0.19 0.04 0.05 0.11 -0.01 0.01 -0.02 0.00 5 6 0.30 -0.13 -0.08 -0.14 -0.11 0.04 0.02 0.01 -0.00 6 6 -0.04 0.21 0.02 0.02 0.00 -0.00 -0.01 -0.03 0.00 7 1 -0.03 0.17 0.01 0.06 -0.23 -0.03 -0.03 0.11 0.01 8 7 0.04 0.07 -0.00 0.26 0.58 -0.08 0.01 0.01 -0.00 9 8 0.02 -0.02 0.00 0.19 -0.36 0.03 0.00 -0.01 0.00 10 8 -0.08 -0.03 0.01 -0.38 -0.08 0.03 -0.02 -0.00 0.00 11 6 -0.03 0.05 0.01 0.04 -0.06 -0.01 -0.06 0.06 0.02 12 6 0.01 -0.02 -0.01 0.01 0.02 0.02 -0.05 -0.02 -0.04 13 6 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 14 8 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.03 -0.05 -0.01 15 1 -0.01 0.00 0.03 -0.03 -0.04 -0.03 0.20 0.59 0.46 16 1 0.34 0.03 0.21 -0.29 -0.03 -0.17 0.36 0.06 0.21 17 1 -0.18 0.13 0.02 0.10 -0.06 -0.05 0.37 -0.20 -0.01 18 1 0.03 -0.31 -0.04 -0.01 -0.06 -0.01 -0.01 0.11 0.01 19 1 -0.11 0.06 0.04 0.06 -0.05 -0.02 -0.01 0.02 0.00 20 1 0.33 0.29 -0.09 -0.02 -0.04 0.01 0.01 0.02 -0.00 40 41 42 A A A Frequencies -- 1466.7462 1484.9741 1522.5537 Red. masses -- 1.4206 2.2203 2.5204 Frc consts -- 1.8007 2.8846 3.4424 IR Inten -- 16.8174 12.5992 6.0253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.07 -0.07 0.02 -0.03 0.11 0.01 2 6 0.01 -0.02 -0.00 -0.11 0.11 0.03 0.12 -0.01 -0.03 3 6 -0.01 0.04 0.01 0.10 -0.01 -0.03 -0.01 -0.14 -0.00 4 6 0.00 0.01 -0.01 -0.08 -0.10 0.01 -0.14 0.10 0.04 5 6 -0.02 -0.01 0.01 -0.02 0.13 0.01 0.14 0.02 -0.04 6 6 0.01 0.03 -0.00 0.08 -0.12 -0.03 -0.03 -0.15 0.01 7 1 0.03 -0.11 -0.01 0.02 0.40 -0.00 -0.12 0.43 0.04 8 7 -0.02 -0.01 0.00 -0.02 0.03 -0.00 0.04 -0.00 0.00 9 8 -0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.00 10 8 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 0.00 11 6 0.04 -0.07 -0.03 -0.00 0.02 -0.01 0.01 -0.04 -0.03 12 6 0.06 0.06 0.06 0.05 0.00 0.02 0.07 0.01 0.04 13 6 -0.08 0.00 -0.05 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 14 8 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 0.57 0.39 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 16 1 -0.41 -0.02 -0.20 -0.07 -0.03 -0.03 -0.19 -0.04 -0.11 17 1 -0.43 0.21 0.01 -0.19 0.11 0.02 -0.14 0.02 0.01 18 1 0.00 -0.13 -0.02 0.10 0.11 -0.02 -0.10 0.58 0.04 19 1 0.01 -0.03 -0.00 0.48 -0.14 -0.15 -0.40 0.23 0.12 20 1 -0.02 -0.03 0.00 0.49 0.37 -0.13 -0.09 0.08 0.03 43 44 45 A A A Frequencies -- 1610.6037 1629.6385 1662.6698 Red. masses -- 6.9395 6.9628 6.9531 Frc consts -- 10.6061 10.8948 11.3251 IR Inten -- 62.9735 202.3904 138.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.12 -0.08 -0.20 -0.24 0.05 -0.00 0.14 0.00 2 6 -0.29 0.01 0.08 0.04 0.15 -0.01 0.11 -0.14 -0.03 3 6 0.11 0.08 -0.03 0.01 -0.25 -0.01 -0.04 0.22 0.02 4 6 -0.15 -0.12 0.04 0.06 0.16 -0.01 -0.04 -0.11 -0.01 5 6 0.16 -0.04 -0.05 -0.09 -0.04 0.02 -0.13 0.16 0.04 6 6 -0.12 -0.00 0.03 0.08 0.23 -0.02 0.05 -0.25 -0.02 7 1 -0.12 -0.10 0.03 0.16 -0.17 -0.05 -0.02 0.31 0.01 8 7 0.33 -0.14 -0.00 0.31 -0.17 -0.01 0.14 -0.04 -0.01 9 8 -0.10 0.13 -0.01 -0.11 0.13 -0.01 -0.03 0.03 -0.00 10 8 -0.18 -0.01 0.01 -0.15 0.00 0.01 -0.07 0.00 0.01 11 6 -0.06 0.03 -0.02 0.12 -0.06 0.01 0.34 -0.09 0.05 12 6 0.10 -0.00 0.04 -0.11 0.02 -0.04 -0.34 0.03 -0.12 13 6 -0.02 -0.02 -0.02 0.01 0.04 0.03 0.04 0.12 0.08 14 8 -0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.08 -0.04 15 1 -0.01 -0.01 -0.03 0.01 0.02 0.02 0.02 0.05 0.05 16 1 -0.07 -0.05 -0.05 0.02 0.05 0.03 0.14 0.14 0.20 17 1 -0.14 0.04 0.01 -0.06 0.04 0.05 -0.23 0.27 0.13 18 1 0.16 -0.22 -0.05 -0.06 0.39 0.04 0.01 -0.28 -0.01 19 1 0.30 -0.28 -0.10 0.14 0.13 -0.04 -0.20 -0.01 0.05 20 1 -0.28 -0.34 0.07 0.42 0.23 -0.11 -0.13 0.05 0.04 46 47 48 A A A Frequencies -- 1668.3483 1793.0753 2919.7827 Red. masses -- 7.8685 7.9386 1.0834 Frc consts -- 12.9038 15.0381 5.4417 IR Inten -- 15.6103 82.3029 209.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.21 0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.11 -0.16 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.22 0.11 0.05 0.03 -0.01 -0.00 0.00 -0.00 0.00 5 6 0.25 -0.14 -0.07 -0.00 -0.01 0.00 0.00 -0.00 -0.00 6 6 -0.11 0.15 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.07 -0.23 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 8 7 -0.22 0.10 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 9 8 0.06 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 0.10 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 -0.11 0.03 -0.14 0.06 -0.01 0.00 -0.00 -0.00 12 6 -0.28 0.02 -0.10 0.15 -0.07 0.02 0.00 -0.00 -0.00 13 6 0.04 0.10 0.07 -0.07 0.54 0.26 -0.07 0.04 -0.02 14 8 0.00 -0.07 -0.03 0.05 -0.36 -0.16 0.00 0.00 0.00 15 1 0.01 0.02 0.04 -0.31 -0.21 -0.33 0.82 -0.50 0.25 16 1 0.09 0.11 0.14 -0.25 -0.16 -0.23 -0.03 0.04 0.01 17 1 -0.19 0.18 0.14 0.14 -0.12 -0.06 -0.00 0.00 -0.00 18 1 0.08 0.26 -0.02 0.01 -0.02 0.03 0.00 -0.00 0.00 19 1 0.29 -0.11 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.02 -0.17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3170.1594 3198.8885 3202.7226 Red. masses -- 1.0868 1.0907 1.0877 Frc consts -- 6.4353 6.5761 6.5737 IR Inten -- 10.8364 5.5616 3.0832 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 -0.03 0.04 0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.06 0.01 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.01 0.02 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.02 0.02 -0.04 -0.05 -0.05 -0.00 -0.00 -0.00 12 6 0.03 -0.07 -0.03 0.01 -0.02 -0.01 -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 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 16 1 -0.36 0.78 0.36 -0.13 0.28 0.13 0.00 -0.00 -0.00 17 1 -0.15 -0.23 -0.19 0.43 0.64 0.53 0.00 0.00 0.00 18 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.01 0.02 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.30 0.70 -0.07 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.36 -0.50 -0.12 52 53 54 A A A Frequencies -- 3217.9036 3254.7559 3262.9947 Red. masses -- 1.0944 1.0923 1.0924 Frc consts -- 6.6769 6.8178 6.8530 IR Inten -- 13.8024 1.5453 1.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 2 6 -0.02 -0.05 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 3 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.01 0.02 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 0.00 0.00 -0.08 -0.01 0.02 0.01 0.00 -0.00 7 1 0.12 0.02 -0.04 0.93 0.15 -0.26 -0.07 -0.01 0.02 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.09 -0.01 0.03 0.08 0.01 -0.02 0.94 0.12 -0.27 19 1 0.25 0.57 -0.06 -0.00 -0.01 0.00 0.05 0.12 -0.01 20 1 -0.44 0.60 0.14 0.08 -0.12 -0.03 -0.02 0.02 0.01 ------------------- - 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 -- 1573.875989 2628.119487 3917.996428 X 0.998292 -0.058063 -0.006445 Y 0.058110 0.998283 0.007323 Z 0.006009 -0.007685 0.999952 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05503 0.03296 0.02211 Rotational constants (GHZ): 1.14669 0.68670 0.46063 Zero-point vibrational energy 384049.9 (Joules/Mol) 91.79014 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.20 93.63 130.31 144.45 239.68 (Kelvin) 308.62 332.23 393.20 529.25 571.56 606.74 657.01 743.63 807.98 845.97 970.80 1006.71 1061.91 1120.69 1126.99 1152.53 1247.69 1263.26 1322.30 1369.98 1402.65 1439.67 1450.97 1487.94 1546.76 1579.25 1690.98 1720.91 1741.37 1832.00 1921.62 1960.81 1999.36 2076.74 2110.32 2136.55 2190.62 2317.30 2344.69 2392.21 2400.38 2579.84 4200.92 4561.15 4602.49 4608.00 4629.85 4682.87 4694.72 Zero-point correction= 0.146277 (Hartree/Particle) Thermal correction to Energy= 0.157296 Thermal correction to Enthalpy= 0.158240 Thermal correction to Gibbs Free Energy= 0.107580 Sum of electronic and zero-point Energies= -627.313766 Sum of electronic and thermal Energies= -627.302746 Sum of electronic and thermal Enthalpies= -627.301802 Sum of electronic and thermal Free Energies= -627.352462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.705 40.431 106.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.161 Vibrational 96.927 34.469 34.041 Vibration 1 0.593 1.985 6.473 Vibration 2 0.597 1.971 4.297 Vibration 3 0.602 1.956 3.648 Vibration 4 0.604 1.949 3.447 Vibration 5 0.624 1.884 2.474 Vibration 6 0.644 1.819 2.005 Vibration 7 0.653 1.794 1.872 Vibration 8 0.676 1.723 1.575 Vibration 9 0.740 1.538 1.089 Vibration 10 0.764 1.476 0.973 Vibration 11 0.784 1.423 0.886 Vibration 12 0.815 1.346 0.776 Vibration 13 0.872 1.213 0.617 Vibration 14 0.917 1.114 0.521 Vibration 15 0.945 1.057 0.471 Q Log10(Q) Ln(Q) Total Bot 0.328521D-49 -49.483436 -113.939823 Total V=0 0.629806D+18 17.799207 40.984189 Vib (Bot) 0.246211D-63 -63.608692 -146.464427 Vib (Bot) 1 0.955067D+01 0.980034 2.256611 Vib (Bot) 2 0.317145D+01 0.501258 1.154189 Vib (Bot) 3 0.226996D+01 0.356017 0.819760 Vib (Bot) 4 0.204401D+01 0.310483 0.714915 Vib (Bot) 5 0.121107D+01 0.083168 0.191501 Vib (Bot) 6 0.924249D+00 -0.034211 -0.078773 Vib (Bot) 7 0.852633D+00 -0.069238 -0.159426 Vib (Bot) 8 0.705973D+00 -0.151212 -0.348178 Vib (Bot) 9 0.495662D+00 -0.304814 -0.701861 Vib (Bot) 10 0.449568D+00 -0.347204 -0.799467 Vib (Bot) 11 0.415835D+00 -0.381079 -0.877467 Vib (Bot) 12 0.373507D+00 -0.427701 -0.984819 Vib (Bot) 13 0.313207D+00 -0.504168 -1.160890 Vib (Bot) 14 0.276337D+00 -0.558562 -1.286136 Vib (Bot) 15 0.257091D+00 -0.589913 -1.358326 Vib (V=0) 0.472010D+04 3.673951 8.459585 Vib (V=0) 1 0.100637D+02 1.002760 2.308939 Vib (V=0) 2 0.371062D+01 0.569447 1.311199 Vib (V=0) 3 0.282437D+01 0.450922 1.038285 Vib (V=0) 4 0.260428D+01 0.415687 0.957155 Vib (V=0) 5 0.181022D+01 0.257732 0.593449 Vib (V=0) 6 0.155083D+01 0.190563 0.438788 Vib (V=0) 7 0.148842D+01 0.172727 0.397718 Vib (V=0) 8 0.136510D+01 0.135165 0.311228 Vib (V=0) 9 0.120405D+01 0.080643 0.185688 Vib (V=0) 10 0.117239D+01 0.069073 0.159047 Vib (V=0) 11 0.115032D+01 0.060819 0.140042 Vib (V=0) 12 0.112411D+01 0.050807 0.116987 Vib (V=0) 13 0.109000D+01 0.037426 0.086177 Vib (V=0) 14 0.107128D+01 0.029903 0.068855 Vib (V=0) 15 0.106222D+01 0.026216 0.060365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.144107D+07 6.158685 14.180897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008800 -0.000000181 -0.000010478 2 6 0.000006036 -0.000005936 0.000009362 3 6 -0.000021260 0.000011130 0.000010645 4 6 0.000016264 -0.000003210 -0.000022380 5 6 0.000005273 -0.000011134 0.000013350 6 6 -0.000011864 0.000004802 0.000003268 7 1 0.000003307 -0.000000801 -0.000002544 8 7 -0.000008489 0.000013962 0.000005112 9 8 0.000001484 -0.000003417 0.000008452 10 8 -0.000002331 -0.000001718 -0.000002222 11 6 -0.000016123 -0.000014124 -0.000008978 12 6 0.000016537 0.000001671 0.000014701 13 6 -0.000006078 0.000007998 0.000001563 14 8 0.000005532 -0.000001959 -0.000002946 15 1 0.000000184 -0.000003669 -0.000002575 16 1 -0.000001630 0.000002702 -0.000002819 17 1 0.000004635 0.000002292 -0.000003457 18 1 0.000002960 0.000000527 -0.000005774 19 1 -0.000001713 0.000000447 -0.000003984 20 1 -0.000001524 0.000000617 0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022380 RMS 0.000008214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024123 RMS 0.000006280 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 --- 0.00121 0.00322 0.00720 0.01530 0.01719 Eigenvalues --- 0.01740 0.01873 0.02034 0.02269 0.02471 Eigenvalues --- 0.02569 0.02599 0.02717 0.02743 0.02889 Eigenvalues --- 0.07544 0.11073 0.11336 0.11606 0.11713 Eigenvalues --- 0.12488 0.12759 0.13020 0.14382 0.15858 Eigenvalues --- 0.17398 0.18618 0.19222 0.19457 0.21118 Eigenvalues --- 0.23351 0.23854 0.28091 0.29109 0.30453 Eigenvalues --- 0.32210 0.35490 0.35695 0.36215 0.36377 Eigenvalues --- 0.36712 0.36991 0.37439 0.39999 0.43580 Eigenvalues --- 0.44603 0.46561 0.47451 0.51440 0.56176 Eigenvalues --- 0.60595 0.62490 0.77331 0.84126 Angle between quadratic step and forces= 65.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023186 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63765 0.00001 0.00000 0.00003 0.00003 2.63768 R2 2.62790 -0.00001 0.00000 -0.00004 -0.00004 2.62786 R3 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R4 2.63150 -0.00000 0.00000 -0.00003 -0.00003 2.63148 R5 2.05228 -0.00000 0.00000 0.00000 0.00000 2.05228 R6 2.65521 0.00002 0.00000 0.00005 0.00005 2.65526 R7 2.04346 -0.00001 0.00000 -0.00001 -0.00001 2.04346 R8 2.67020 -0.00002 0.00000 -0.00007 -0.00007 2.67013 R9 2.78913 -0.00000 0.00000 -0.00000 -0.00000 2.78913 R10 2.63494 0.00000 0.00000 0.00002 0.00002 2.63496 R11 2.78319 -0.00001 0.00000 -0.00005 -0.00005 2.78314 R12 2.04575 0.00000 0.00000 0.00001 0.00001 2.04576 R13 2.33068 0.00001 0.00000 0.00001 0.00001 2.33069 R14 2.32514 0.00000 0.00000 0.00000 0.00000 2.32514 R15 2.55435 0.00001 0.00000 0.00000 0.00000 2.55436 R16 2.05246 0.00001 0.00000 0.00002 0.00002 2.05248 R17 2.78918 -0.00000 0.00000 -0.00001 -0.00001 2.78917 R18 2.05712 -0.00000 0.00000 -0.00001 -0.00001 2.05710 R19 2.30358 -0.00000 0.00000 -0.00000 -0.00000 2.30358 R20 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A1 2.08584 -0.00000 0.00000 0.00001 0.00001 2.08584 A2 2.10572 -0.00000 0.00000 -0.00004 -0.00004 2.10569 A3 2.09161 0.00000 0.00000 0.00003 0.00003 2.09164 A4 2.10209 0.00000 0.00000 0.00001 0.00001 2.10210 A5 2.09780 -0.00000 0.00000 -0.00005 -0.00005 2.09774 A6 2.08330 0.00000 0.00000 0.00004 0.00004 2.08334 A7 2.12402 -0.00001 0.00000 -0.00003 -0.00003 2.12399 A8 2.09170 0.00001 0.00000 0.00005 0.00005 2.09175 A9 2.06746 0.00000 0.00000 -0.00002 -0.00002 2.06744 A10 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 A11 2.09912 0.00002 0.00000 0.00001 0.00001 2.09914 A12 2.14803 -0.00002 0.00000 -0.00004 -0.00004 2.14799 A13 2.13702 0.00001 0.00000 0.00003 0.00003 2.13704 A14 2.11574 -0.00002 0.00000 -0.00005 -0.00005 2.11569 A15 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 A16 2.08634 -0.00000 0.00000 -0.00002 -0.00002 2.08632 A17 2.12457 0.00000 0.00000 0.00004 0.00004 2.12462 A18 2.07224 -0.00000 0.00000 -0.00002 -0.00002 2.07222 A19 2.06265 -0.00001 0.00000 -0.00002 -0.00002 2.06264 A20 2.05578 0.00000 0.00000 0.00001 0.00001 2.05579 A21 2.16473 0.00001 0.00000 0.00001 0.00001 2.16474 A22 2.25586 0.00002 0.00000 0.00007 0.00007 2.25592 A23 2.00421 -0.00001 0.00000 -0.00005 -0.00005 2.00417 A24 2.02308 -0.00001 0.00000 -0.00002 -0.00002 2.02305 A25 2.25391 -0.00001 0.00000 -0.00016 -0.00016 2.25374 A26 2.03661 0.00000 0.00000 0.00004 0.00004 2.03664 A27 1.98667 0.00001 0.00000 0.00012 0.00012 1.98679 A28 2.21984 -0.00000 0.00000 -0.00006 -0.00006 2.21978 A29 1.97212 0.00000 0.00000 0.00005 0.00005 1.97218 A30 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 D1 -0.00198 0.00000 0.00000 0.00004 0.00004 -0.00194 D2 3.13946 -0.00000 0.00000 -0.00003 -0.00003 3.13943 D3 3.13542 0.00000 0.00000 0.00006 0.00006 3.13548 D4 -0.00633 -0.00000 0.00000 -0.00001 -0.00001 -0.00634 D5 0.00407 0.00000 0.00000 0.00004 0.00004 0.00411 D6 3.13675 0.00000 0.00000 0.00003 0.00003 3.13679 D7 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D8 -0.00068 -0.00000 0.00000 0.00001 0.00001 -0.00067 D9 -0.00539 -0.00000 0.00000 -0.00009 -0.00009 -0.00548 D10 3.13501 -0.00000 0.00000 -0.00006 -0.00006 3.13494 D11 3.13635 -0.00000 0.00000 -0.00002 -0.00002 3.13634 D12 -0.00643 0.00000 0.00000 0.00001 0.00001 -0.00643 D13 0.01006 0.00000 0.00000 0.00006 0.00006 0.01011 D14 3.04750 -0.00000 0.00000 -0.00007 -0.00007 3.04743 D15 -3.13036 0.00000 0.00000 0.00004 0.00004 -3.13032 D16 -0.09291 -0.00000 0.00000 -0.00009 -0.00009 -0.09300 D17 -0.00795 -0.00000 0.00000 0.00002 0.00002 -0.00794 D18 -3.11738 -0.00000 0.00000 -0.00015 -0.00015 -3.11753 D19 -3.04220 0.00000 0.00000 0.00015 0.00015 -3.04205 D20 0.13156 -0.00000 0.00000 -0.00002 -0.00002 0.13154 D21 0.80596 0.00000 0.00000 0.00019 0.00019 0.80616 D22 -2.32544 0.00000 0.00000 0.00031 0.00031 -2.32513 D23 -2.44701 -0.00000 0.00000 0.00006 0.00006 -2.44695 D24 0.70477 -0.00000 0.00000 0.00018 0.00018 0.70495 D25 0.00106 -0.00000 0.00000 -0.00007 -0.00007 0.00099 D26 -3.13189 -0.00000 0.00000 -0.00006 -0.00006 -3.13195 D27 3.11197 0.00000 0.00000 0.00010 0.00010 3.11206 D28 -0.02098 0.00000 0.00000 0.00010 0.00010 -0.02088 D29 0.23677 0.00000 0.00000 0.00015 0.00015 0.23692 D30 -2.91183 -0.00000 0.00000 0.00012 0.00012 -2.91172 D31 -2.87454 0.00000 0.00000 -0.00001 -0.00001 -2.87455 D32 0.26005 -0.00000 0.00000 -0.00005 -0.00005 0.26000 D33 0.14879 0.00000 0.00000 0.00020 0.00020 0.14899 D34 -3.11874 0.00000 0.00000 0.00016 0.00016 -3.11859 D35 -3.00308 0.00000 0.00000 0.00009 0.00009 -3.00299 D36 0.01257 0.00000 0.00000 0.00004 0.00004 0.01261 D37 -0.27461 0.00000 0.00000 0.00027 0.00027 -0.27435 D38 2.85952 -0.00001 0.00000 0.00012 0.00012 2.85964 D39 2.98997 0.00001 0.00000 0.00032 0.00032 2.99029 D40 -0.15908 -0.00000 0.00000 0.00017 0.00017 -0.15891 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.012995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3958 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3925 -DE/DX = 0.0 ! ! R5 R(2,19) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,5) 1.413 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4759 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4728 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2333 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2304 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3517 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0861 -DE/DX = 0.0 ! ! R17 R(12,13) 1.476 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0886 -DE/DX = 0.0 ! ! R19 R(13,14) 1.219 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5097 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.6492 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4406 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1948 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.3646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6975 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.8459 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.4566 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3692 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.2708 -DE/DX = 0.0 ! ! A12 A(5,4,11) 123.0728 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4421 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.223 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.3111 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5384 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.729 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7307 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.1813 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7876 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.0298 -DE/DX = 0.0 ! ! A22 A(4,11,12) 129.251 -DE/DX = 0.0 ! ! A23 A(4,11,17) 114.8329 -DE/DX = 0.0 ! ! A24 A(12,11,17) 115.9137 -DE/DX = 0.0 ! ! A25 A(11,12,13) 129.1392 -DE/DX = 0.0 ! ! A26 A(11,12,16) 116.6889 -DE/DX = 0.0 ! ! A27 A(13,12,16) 113.8276 -DE/DX = 0.0 ! ! A28 A(12,13,14) 127.1873 -DE/DX = 0.0 ! ! A29 A(12,13,15) 112.9944 -DE/DX = 0.0 ! ! A30 A(14,13,15) 119.817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1134 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.8779 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.6462 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.3625 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2331 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7228 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.5284 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.0388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3088 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.6228 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) 179.6998 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.3686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5762 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.609 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.3562 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -5.3234 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.4558 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -178.6127 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -174.305 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 7.538 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 46.1784 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -133.238 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -140.2033 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) 40.3804 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0608 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.4441 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 178.3026 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -1.2023 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 13.5659 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -166.8356 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -164.699 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 14.8995 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 8.5251 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -178.6907 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -172.0638 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 0.7204 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -15.7343 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 163.8384 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 171.3126 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -9.1147 -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 0.119821D+01 0.304554D+01 0.101588D+02 x -0.779113D+00 -0.198031D+01 -0.660559D+01 y 0.725440D+00 0.184388D+01 0.615054D+01 z 0.549925D+00 0.139777D+01 0.466246D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112370D+03 0.166515D+02 0.185273D+02 aniso 0.971574D+02 0.143972D+02 0.160191D+02 xx 0.132622D+03 0.196526D+02 0.218665D+02 yx -0.476141D+01 -0.705568D+00 -0.785050D+00 yy 0.549672D+02 0.814529D+01 0.906286D+01 zx 0.144341D+02 0.213891D+01 0.237986D+01 zy -0.193081D+02 -0.286117D+01 -0.318348D+01 zz 0.149521D+03 0.221567D+02 0.246526D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16649109 0.37925402 -0.13397853 6 1.43622425 -1.14013338 1.30822311 6 3.94043913 -1.50021736 0.58430217 6 4.93597110 -0.37308947 -1.60399730 6 3.26538595 1.16147384 -3.01262277 6 0.75590015 1.53969234 -2.30386585 1 -0.42928094 2.72488971 -3.47678842 7 4.08037271 2.39417725 -5.37109380 8 6.07548658 1.68994182 -6.34866028 8 2.71567149 4.05765491 -6.25239518 6 7.65118629 -0.60945469 -2.19645709 6 9.14375530 -2.68153675 -2.13796487 6 8.43221520 -5.35420915 -1.77729895 8 6.43275787 -6.16618912 -0.97148508 1 9.95059961 -6.69156178 -2.34414556 1 11.12575986 -2.40631008 -2.61507256 1 8.57065800 1.14324738 -2.73976367 1 5.16935788 -2.67175477 1.72140629 1 0.73895200 -2.05342106 3.00869009 1 -2.12283125 0.65568484 0.41855874 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119821D+01 0.304554D+01 0.101588D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119821D+01 0.304554D+01 0.101588D+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 0.112370D+03 0.166515D+02 0.185273D+02 aniso 0.971574D+02 0.143972D+02 0.160191D+02 xx 0.138844D+03 0.205745D+02 0.228922D+02 yx -0.351405D+02 -0.520728D+01 -0.579388D+01 yy 0.106146D+03 0.157292D+02 0.175011D+02 zx -0.202456D+02 -0.300009D+01 -0.333805D+01 zy -0.304460D+02 -0.451163D+01 -0.501987D+01 zz 0.921204D+02 0.136508D+02 0.151886D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-28\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 Z antisyn c1\\0,1\C,0.0376829832,0.0835716695,-0.2113339 845\C,-0.0731782326,0.1724643451,1.1771964378\C,1.0656390775,0.1554342 554,1.9784146129\C,2.353693601,0.0430845309,1.4283802803\C,2.429661599 ,-0.0387289354,0.0197891507\C,1.2966705427,-0.0201244619,-0.7927355841 \H,1.4240758457,-0.0955387612,-1.8651284048\N,3.7234923084,-0.18954744 22,-0.6675229217\O,4.7091129979,-0.4968971545,0.0071774632\O,3.7513800 202,-0.0076584378,-1.8840941309\C,3.5442411745,0.1473215948,2.29449157 07\C,3.7891835583,-0.4418231759,3.4861357717\C,3.0160388863,-1.4868491 749,4.1851801214\O,1.8713835749,-1.8359074228,3.9530433423\H,3.5907670 906,-1.9815390831,4.9984355889\H,4.7375327614,-0.2026192426,3.96406729 77\H,4.3270132831,0.799008626,1.9173802692\H,0.9689466035,0.2310305898 ,3.0527814069\H,-1.050748244,0.2558373074,1.642867789\H,-0.8482042532, 0.0907787398,-0.8388575438\\Version=ES64L-G16RevC.01\State=1-A\HF=-627 .4600424\RMSD=7.568e-09\RMSF=8.214e-06\ZeroPoint=0.1462769\Thermal=0.1 572961\ETot=-627.3027463\HTot=-627.3018022\GTot=-627.3524622\Dipole=-0 .7791128,0.7254401,0.5499249\DipoleDeriv=0.1042211,-0.0056275,0.258537 7,-0.0146102,-0.0961481,-0.0224816,0.0847831,0.0261552,-0.1929552,0.21 15911,-0.036226,-0.0444555,-0.0167426,-0.0598466,-0.0185724,-0.0047328 ,-0.0084003,0.1209847,-0.2688048,0.028225,-0.1035277,0.0532032,-0.0747 672,0.0076949,-0.0666635,0.0497208,0.0450056,0.0330149,-0.018901,0.108 6125,-0.0124771,0.0277259,-0.0279308,-0.2352579,0.0382555,0.0709537,-0 .2976055,0.0384985,0.299017,-0.0039098,0.0515974,-0.0478137,0.2872744, -0.0413179,0.0402211,-0.0644514,0.0314955,-0.3652986,-0.027029,-0.0658 291,0.0315916,0.0526024,0.0063345,-0.0599268,0.113348,0.0021753,0.0112 372,0.0259497,0.1179628,0.0005838,-0.0014903,-0.0073733,0.0411113,1.50 51746,-0.2512709,-0.27503,-0.2090293,0.3552433,-0.1621505,-0.2399001,- 0.2433112,1.6232221,-0.8956393,0.1704532,-0.1314021,0.136092,-0.276515 1,0.0564858,-0.0558607,0.1259923,-0.7364179,-0.5428772,0.0318323,0.235 3112,0.0378285,-0.2808088,0.0899228,0.1447181,0.1408405,-1.1316779,0.2 245113,-0.0569935,0.186731,0.0508631,0.0647041,-0.0454013,0.1258848,-0 .2630015,0.5884908,0.0316571,0.0519258,0.1434114,0.0353901,-0.4516367, 0.4461543,0.0221626,0.4175571,-0.7521945,0.7269646,0.3333097,-0.174260 3,0.0351243,0.8542852,-0.8223904,0.184679,-0.4816814,0.9506411,-0.7247 892,-0.321161,0.1703065,-0.0992102,-0.56925,0.3177689,-0.091334,0.0623 057,-0.4723609,-0.0804916,0.0826251,-0.1818787,0.0659995,-0.0358348,0. 1295046,-0.1207903,0.1422645,-0.2121818,-0.051083,-0.0473758,-0.093002 8,-0.0246594,0.0520292,0.0595249,-0.0878351,0.0134582,0.0092911,-0.005 9048,-0.0503275,-0.0178615,-0.0246453,0.0490585,0.034195,0.0076135,0.0 542965,0.0189064,0.0713415,-0.0103612,-0.0009202,-0.0310359,0.1128269, -0.0212113,0.0100891,-0.0230907,-0.0109768,-0.0551977,0.0203264,0.0389 355,0.0172294,0.1108532,-0.0057861,0.0593827,-0.0081977,0.044477,-0.03 49797,0.0073776,-0.0644627,0.005669,0.1143496,0.0003113,-0.0753252,-0. 000807,0.0153865\Polar=132.6223943,-4.7614064,54.9671543,14.4341026,-1 9.3081091,149.5205489\Quadrupole=2.7768244,-1.6021361,-1.1746883,-1.65 72656,9.6632643,2.5837012\PG=C01 [X(C9H7N1O3)]\NImag=0\\0.73054993,-0. 02947819,0.13315402,0.03744019,0.03280442,0.69786067,-0.13333014,0.007 15122,0.04922809,0.73433909,0.00256988,-0.06118299,-0.01904799,-0.0357 3896,0.13791720,-0.01774119,-0.01537308,-0.34021443,-0.02580020,0.0352 0412,0.69190134,0.04457965,-0.00650157,-0.06937978,-0.27455772,0.00920 726,-0.06676368,0.66048465,-0.00412445,0.00648877,0.00204279,0.0038771 3,-0.06126003,-0.00575061,-0.03016019,0.13717640,-0.02473191,-0.001379 73,-0.03603268,-0.13504790,-0.00285967,-0.20389262,0.01274403,0.041795 92,0.75609742,-0.01946565,0.00260282,0.02893414,-0.05426394,-0.0001334 7,-0.03405004,-0.27277479,0.02502237,0.10073415,0.64559394,0.00250112, -0.00472617,-0.00350701,0.00361102,0.00517912,0.00416791,0.01733319,-0 .06370458,-0.01137907,-0.00472357,0.16324143,0.03189209,-0.00427339,-0 .04029851,0.00956281,0.00494718,0.05754127,0.04622618,-0.00563981,-0.1 5619114,0.00477109,0.02550225,0.63028853,-0.05963378,0.00548834,0.0204 4024,-0.01369669,-0.00107893,-0.02578734,0.01580575,0.00003797,0.03161 126,-0.11403685,0.00257019,0.01750856,0.57760084,0.00312568,0.00420654 ,0.00032953,-0.00024337,-0.00589329,0.00034207,0.00383046,0.00608896,- 0.00442349,-0.00085268,-0.06223787,-0.01693579,-0.02791828,0.14243085, -0.03040137,0.00631430,0.05560908,-0.02260119,-0.00201326,-0.05015051, 0.07673413,-0.00589123,-0.01453128,-0.02502523,-0.01131784,-0.28591180 ,0.08836470,0.01817627,0.68340262,-0.31363006,0.01564369,0.04909743,0. 02520373,0.00418585,0.08064166,-0.06351829,0.00470625,-0.00517722,0.03 487855,-0.00477465,-0.06344255,-0.23561911,0.00285162,-0.07702195,0.68 730978,0.02063064,-0.06137354,-0.00952990,0.00102951,0.00588692,-0.006 38815,0.00300592,-0.00514614,0.00051624,-0.00350585,0.00699711,0.00204 489,0.00110291,-0.06079257,-0.00389462,-0.03333078,0.13721598,0.116989 66,-0.01420872,-0.16794710,0.03546186,-0.00292786,-0.01700768,-0.00813 973,0.00012634,-0.00170142,-0.02050099,-0.00231201,-0.03299702,-0.1337 7398,0.00005923,-0.20654987,-0.02511595,0.04110956,0.75482667,0.002204 52,0.00184131,0.02889613,-0.00500892,0.00073767,0.00140262,-0.00120349 ,-0.00001834,-0.00019130,-0.00458183,0.00021556,-0.00208761,0.00761026 ,-0.00209410,-0.02547065,-0.06038070,0.00461422,0.03134644,0.06126186, -0.00026452,0.00376257,-0.00214670,0.00065750,0.00722839,-0.00061497,- 0.00002492,-0.00085300,0.00003531,0.00077149,0.00496218,0.00018044,0.0 0085154,0.00448149,-0.00028767,0.00418667,-0.03932235,-0.02183749,-0.0 0497767,0.02816771,-0.00022224,-0.00047772,-0.00544001,0.00163448,-0.0 0043963,0.00088981,0.00013237,0.00008728,0.00066470,-0.00312457,-0.000 27994,0.00042687,0.00154140,-0.00115018,-0.01490378,0.02878398,-0.0218 3470,-0.34747355,-0.03449430,0.02357052,0.36755042,0.00254198,0.000317 02,-0.01118991,-0.00002159,-0.00029060,-0.00023057,0.00812859,0.001642 14,-0.00136607,-0.00243342,-0.00076890,0.02390826,-0.11349403,0.001327 47,0.00525759,-0.05140885,0.00534232,0.00841075,0.00101903,-0.00082634 ,0.00101947,0.69341501,0.00011394,0.00868795,-0.00003897,0.00010367,-0 .00137205,0.00031433,-0.00143374,0.00799535,-0.00071762,0.00360799,-0. 00410975,-0.00220152,0.00217923,-0.07768851,-0.00769572,0.00135223,-0. 00181869,0.00149346,0.00042056,-0.00464051,0.00057524,-0.10491210,0.26 340917,-0.00920513,-0.00017939,-0.00057757,-0.00109220,-0.00014945,-0. 00403211,-0.00123453,-0.00027961,-0.00763763,0.03206451,-0.00252197,-0 .01571208,0.00450104,-0.00390828,-0.11062125,0.00239057,0.00118482,0.0 2364571,-0.00368855,0.00057951,-0.00421447,0.11373438,-0.11174117,0.88 304707,-0.00361447,-0.00067071,0.00180774,-0.00060053,0.00005094,-0.00 170705,-0.00029704,-0.00054785,-0.00016928,-0.00138032,0.00099874,-0.0 0554209,-0.06105042,0.01830047,-0.02127151,0.00135240,0.00133948,0.008 62820,0.00114667,0.00068570,-0.00002829,-0.40828071,0.09423052,-0.1740 0950,0.46088638,0.00019141,-0.00099613,0.00062597,-0.00044653,0.000290 17,-0.00039374,0.00120185,-0.00090607,0.00007250,-0.00212828,0.0006114 2,0.00138725,0.01613022,0.01469194,0.00607341,0.00104396,0.00247376,-0 .00226501,-0.00060691,0.00039496,-0.00006471,0.09605040,-0.10187859,0. 05842453,-0.12769833,0.06841674,-0.00034759,-0.00007432,0.00292685,-0. 00005932,-0.00006688,-0.00038993,-0.00133632,-0.00122758,0.00072779,0. 00054451,-0.00077874,-0.00376543,-0.00752479,0.00310636,0.01773226,0.0 0377937,-0.00122018,-0.00119463,0.00162280,0.00042888,0.00063560,-0.15 781728,0.05580884,-0.22785664,0.23307931,-0.08398397,0.29538662,0.0019 2080,0.00019799,0.00159008,-0.00010533,0.00031865,0.00166644,-0.001413 74,0.00008404,0.00217479,-0.00526785,0.00032337,-0.00211803,0.00149578 ,-0.00216506,0.04111881,-0.00797086,-0.00069574,0.00209352,-0.00379150 ,-0.00038949,0.00451983,-0.12985984,0.00436604,0.03592706,0.01419884,0 .01380022,-0.07809287,0.13224705,-0.00053871,-0.00065675,0.00060334,-0 .00009417,0.00010099,-0.00056618,0.00051516,-0.00141694,0.00021811,-0. 00040716,0.00333607,-0.00077124,-0.00117924,0.01815052,0.00336594,0.00 184837,0.00161417,-0.00031432,0.00007960,-0.00001039,-0.00028693,0.005 00133,-0.08552841,0.06055345,0.01080126,0.01892278,0.03123010,-0.01615 935,0.04503525,0.00236455,-0.00025425,-0.00079111,-0.00065573,0.000069 11,0.00072809,0.00109249,-0.00077355,-0.00113878,0.00547003,0.00040194 ,0.00636225,0.02873408,0.00466810,-0.05109096,-0.00919899,0.00032017,- 0.00515677,0.00313156,0.00008196,0.00198259,0.02735123,0.06329835,-0.5 3376305,-0.04779142,0.02577111,-0.07655249,-0.01038823,-0.09435572,0.6 5931940,-0.00154437,0.00020251,0.00016697,-0.00106779,0.00171355,0.004 55558,-0.03714117,-0.00486780,-0.01580246,-0.18364020,-0.01513578,-0.0 6432777,0.00706470,0.00120575,-0.01530969,0.00288648,0.00020664,0.0045 0120,0.00098448,-0.00038401,0.00058346,0.00342211,-0.00120960,0.002992 60,-0.00369787,0.00035433,0.00171591,-0.00190105,0.00131636,-0.0023686 3,0.51721336,0.00037309,-0.00111325,-0.00011767,0.00081953,0.00768719, -0.00106116,0.00130471,0.00627554,0.00047847,-0.02276587,-0.07222794,- 0.00607913,0.00048487,0.00146052,0.00178687,-0.00033604,0.00557603,-0. 00007722,0.00012811,0.00105908,0.00010017,0.00018547,-0.00569528,0.000 19912,-0.00024719,-0.00227571,-0.00313219,-0.00002596,0.00185850,-0.00 030929,0.13801905,0.36248945,-0.00056062,0.00041039,-0.00073158,0.0050 7624,-0.00208652,0.00096394,-0.00271566,-0.00540621,0.01557313,-0.0579 0935,0.00361382,-0.13864081,-0.02929253,0.00242733,-0.02707999,0.00599 115,-0.00174054,-0.00409355,-0.00121734,-0.00029674,-0.00053627,-0.004 26873,0.00072505,-0.00085741,0.00303327,-0.00290068,-0.00409280,0.0000 6655,-0.00028362,0.00075312,0.09060968,-0.24512495,0.66044706,-0.00007 890,0.00022351,0.00023343,-0.00018841,-0.00122402,-0.00003431,0.001006 24,-0.00086967,-0.00058386,0.00081803,0.00981603,-0.02558225,-0.004641 35,0.00054097,-0.00027092,0.00100273,-0.00064395,-0.00147815,-0.000424 89,-0.00005231,-0.00020274,-0.00263432,0.00114312,-0.00139174,0.001750 64,0.00000066,0.00183587,0.00073466,-0.00052028,0.00098422,-0.11509554 ,0.01647914,-0.08739997,0.52427917,-0.00019891,0.00001590,0.00052517,- 0.00004846,0.00082890,0.00009203,-0.00004669,-0.00133036,0.00150487,0. 00401946,0.00641123,-0.00400888,-0.00222923,0.00193580,-0.00301862,0.0 0128219,-0.00007182,-0.00052010,-0.00011558,-0.00035433,-0.00009398,-0 .00110986,0.00072519,-0.00154510,0.00066175,0.00131110,0.00199693,0.00 006242,-0.00057848,0.00103301,-0.00000570,-0.14753859,0.16206438,0.134 02431,0.35691467,0.00116738,-0.00029708,-0.00120331,-0.00022053,-0.000 98579,0.00013896,0.00536218,0.00337734,-0.00440388,-0.01964550,0.00420 871,-0.02133704,-0.00015866,-0.00161417,0.00671112,-0.00354894,-0.0001 8158,-0.00048457,-0.00016754,0.00029040,-0.00006186,0.00088005,0.00029 124,0.00158441,-0.00033643,-0.00011542,-0.00254450,0.00011571,0.000220 89,-0.00123767,-0.05620819,0.16890637,-0.38372864,0.17420201,-0.241214 52,0.61907543,0.00033459,0.00000368,-0.00105257,-0.00054076,-0.0015932 6,0.00126699,-0.00025549,0.00079647,-0.00532199,-0.00362340,0.00436106 ,0.00042056,-0.00016996,-0.00126273,0.00186774,-0.00176241,-0.00018086 ,0.00048788,-0.00000577,0.00020344,-0.00006559,0.00301220,-0.00045486, 0.00224728,-0.00154434,-0.00056275,-0.00309246,-0.00070801,0.00041060, -0.00144222,0.02048043,-0.00180040,0.01863340,-0.12037769,-0.01834805, -0.01215948,0.86269307,0.00045900,-0.00011425,-0.00194238,0.00086077,- 0.00069317,0.00093981,-0.00093463,0.00071880,-0.00229711,0.00162595,-0 .00391221,-0.00300770,-0.00012150,-0.00073531,0.00137498,-0.00232655,0 .00027125,-0.00018486,-0.00014977,0.00027218,-0.00008241,-0.00086520,0 .00015109,0.00256267,0.00028868,0.00016822,-0.00145437,0.00028257,-0.0 0006173,-0.00172812,0.00046528,-0.01222779,0.02289464,-0.05494155,-0.1 4773691,0.04447763,0.17019102,0.40391119,-0.00050358,0.00015425,0.0012 4262,-0.00069317,0.00038940,-0.00115957,0.00109093,-0.00062844,0.00217 898,0.00271901,-0.00227687,-0.00146496,-0.00059029,0.00015672,-0.00160 793,0.00151987,0.00006280,0.00022611,0.00006278,-0.00006000,0.00002335 ,-0.00020324,0.00011836,-0.00201539,-0.00012492,0.00017773,0.00226095, -0.00017424,-0.00011172,0.00138572,0.01331420,0.02121505,-0.01740132,0 .02531045,0.06657186,-0.12973041,0.17934462,-0.14055634,0.43262341,-0. 00046589,-0.00002622,0.00149386,-0.00003291,0.00084777,-0.00182936,0.0 0056836,0.00126769,0.00402046,0.00106864,-0.00030174,0.00058536,0.0003 2952,0.00065732,-0.00148668,0.00181649,-0.00001944,-0.00035266,0.00005 122,-0.00017654,0.00007153,-0.00189303,0.00034783,-0.00181934,0.001047 13,0.00010894,0.00188058,0.00052229,-0.00022804,0.00109599,-0.00690653 ,0.00581762,-0.01452681,-0.03811933,-0.04639572,0.02292411,-0.65106852 ,-0.16117536,-0.13838285,0.73276725,-0.00006675,0.00038446,0.00069545, -0.00055091,-0.00032663,0.00046692,0.00260774,-0.00395263,0.00104819,- 0.00056726,0.00106556,0.00141399,-0.00012488,0.00019672,-0.00052269,0. 00077375,-0.00011450,0.00044971,0.00006394,-0.00009892,0.00002552,0.00 059108,-0.00016893,-0.00100118,-0.00028025,0.00017131,0.00071863,-0.00 026553,0.00000721,0.00079986,-0.00004777,0.00198891,-0.00616396,-0.040 06400,-0.00412824,0.00141701,-0.17429215,-0.13203683,-0.01658499,0.210 13863,0.11841176,0.00082913,-0.00031188,-0.00088523,0.00101802,0.00104 335,0.00130320,-0.00178591,0.00277322,-0.00232526,-0.00022026,0.000656 35,-0.00056684,0.00051692,0.00024149,0.00110505,-0.00098966,0.00004168 ,-0.00060488,-0.00003473,-0.00003000,0.00003812,-0.00092334,0.00002928 ,0.00035308,0.00048193,0.00005416,0.00006647,0.00031715,0.00001424,-0. 00023243,-0.00292162,-0.00129812,-0.00165645,0.01532172,-0.00186854,0. 02749791,-0.12847135,-0.01210003,-0.11619179,0.15140744,0.01167852,0.0 8769655,0.00022864,-0.00006745,-0.00032896,0.00035286,0.00012755,0.000 25222,-0.00020435,0.00017982,0.00009234,-0.00035022,-0.00032892,-0.000 40617,0.00030661,-0.00001219,0.00032044,-0.00047478,0.00003327,-0.0001 3007,-0.00000569,0.00001893,0.00001061,-0.00055723,0.00010240,0.000150 25,0.00025205,0.00006482,0.00013769,0.00015548,-0.00004780,-0.00011166 ,-0.00005948,-0.00218772,0.00120172,0.01014900,-0.01197284,0.00732002, -0.09428864,0.04707387,-0.06837831,-0.03971288,0.00623816,-0.03684137, 0.12405603,-0.00026500,0.00003081,0.00050614,-0.00036407,-0.00019105,- 0.00060842,0.00014620,-0.00001785,0.00063102,-0.00025340,0.00045020,0. 00024149,-0.00013265,0.00004423,-0.00026477,0.00052598,-0.00003432,0.0 0007158,0.00001799,-0.00002287,0.00000467,0.00040508,-0.00004405,-0.00 029707,-0.00010860,0.00000590,-0.00011783,-0.00010068,0.00000115,0.000 16396,-0.00457748,-0.00235017,0.00166093,0.00872889,-0.00070516,0.0256 7253,0.04129605,-0.11596019,0.07828814,-0.00546530,0.02334446,-0.00578 100,-0.04070116,0.09745355,-0.00016416,0.00001686,0.00022131,-0.000185 16,-0.00015608,-0.00038276,-0.00032701,-0.00002599,0.00035550,0.000400 76,0.00034463,0.00125369,-0.00007812,0.00003157,-0.00018775,0.00025089 ,-0.00004252,-0.00005882,-0.00001526,-0.00000711,-0.00000956,0.0001331 1,-0.00011659,0.00057005,-0.00000262,-0.00023144,-0.00069940,0.0000515 0,0.00009486,-0.00039112,0.00246334,0.00333625,0.00125097,-0.01312566, 0.01543948,-0.00414352,-0.06254788,0.08256350,-0.17782119,-0.02518857, 0.00012125,0.00687840,0.09622870,-0.09991952,0.17547797,0.00001274,-0. 00005898,0.00001340,0.00010792,0.00021425,-0.00013797,0.00046645,0.000 08521,0.00061904,0.00364076,-0.00322800,-0.00264908,-0.00086595,-0.000 04112,-0.00015579,0.00017060,0.00021042,-0.00030266,-0.00007971,0.0000 3922,-0.00002803,-0.00038076,-0.00010300,0.00019075,0.00016122,0.00015 929,0.00018744,0.00011151,-0.00000391,-0.00008275,-0.00275717,-0.00270 254,-0.00024986,-0.26485029,-0.06310981,-0.11171272,-0.01313025,0.0014 3496,-0.01096303,-0.00105658,-0.00520307,0.00242376,0.00064175,0.00004 255,0.00145517,0.27753848,-0.00000137,0.00009872,-0.00004398,-0.000091 43,-0.00034933,0.00012736,-0.00079016,-0.00025928,-0.00039526,-0.00364 302,0.00561188,0.00671490,0.00172657,0.00018290,0.00022613,-0.00033760 ,-0.00036432,0.00053048,0.00014668,-0.00006745,0.00007260,0.00032818,0 .00015861,-0.00022650,-0.00014922,-0.00031522,-0.00029679,-0.00009074, 0.00001408,0.00009792,0.01423948,0.00582302,0.00758388,-0.06133245,-0. 06096092,-0.01749930,-0.02010324,-0.00156568,-0.01324930,-0.00316395,- 0.00209280,0.00479666,0.00104690,-0.00029970,-0.00004624,0.06923220,0. 05842171,0.00007419,0.00007835,-0.00009315,-0.00014971,-0.00025918,0.0 0025303,-0.00038053,-0.00030912,-0.00068563,-0.00079622,0.00609422,0.0 0014434,-0.00043930,0.00013845,0.00013897,-0.00008664,-0.00041540,-0.0 0018015,-0.00006027,-0.00007109,-0.00002850,-0.00055738,0.00033373,0.0 0002787,0.00034394,-0.00031029,-0.00012215,0.00020424,-0.00002468,-0.0 0000830,-0.02626120,-0.00370118,-0.01455033,-0.10897747,-0.01894047,-0 .09884318,0.01645589,0.00424546,0.00819381,0.00057342,0.00333610,-0.00 114662,-0.00025432,-0.00085275,-0.00040582,0.11964326,0.01391568,0.108 59601,0.00007926,-0.00012675,-0.00009210,-0.00067425,0.00112421,-0.000 14879,-0.00053886,-0.00116558,-0.00313812,-0.02047540,-0.01475953,0.00 438851,-0.00034785,0.00111819,0.00215350,-0.00077254,0.00050391,-0.000 29341,-0.00006896,0.00002935,-0.00004038,-0.00101367,0.00000835,-0.001 36592,0.00072412,0.00222474,0.00331237,0.00038145,-0.00072790,0.000806 60,-0.19911385,-0.13324947,0.07016147,0.00679580,0.00349194,-0.0065080 6,0.00264484,-0.00276792,-0.00308472,0.00038505,0.00084186,0.00025212, -0.00052494,0.00071649,0.00046276,0.00012701,0.00304978,0.00082333,0.2 1256997,0.00004576,-0.00001084,-0.00019130,0.00009127,-0.00027183,0.00 105795,-0.00141278,-0.00026633,-0.00082474,0.00180680,0.00401569,0.005 74361,0.00056388,0.00031778,-0.00097704,0.00032463,0.00003693,-0.00015 009,-0.00005925,-0.00006610,-0.00000236,-0.00155061,0.00114438,-0.0014 1851,0.00207717,-0.00073126,-0.00162392,0.00027957,-0.00051984,0.00074 606,-0.13109513,-0.14550046,0.06110605,-0.01211039,-0.00364006,0.01169 750,-0.00306655,0.00801383,0.00631445,-0.00016653,-0.00128248,-0.00087 390,0.00074857,-0.00162634,-0.00121495,0.00323427,-0.00411498,-0.00348 208,0.14019343,0.14419039,-0.00000869,-0.00006790,-0.00040723,-0.00017 631,0.00077622,0.00092541,-0.00253901,-0.00001972,-0.00203619,-0.01219 254,-0.00998603,0.01113819,0.00118167,-0.00095002,-0.00127003,-0.00016 309,0.00073368,0.00004069,0.00000005,-0.00004017,0.00000843,-0.0041164 3,-0.00061858,-0.00229662,0.00294529,-0.00217809,-0.00260644,0.0005491 9,0.00043477,-0.00016282,0.06393528,0.06472179,-0.08672252,0.02084646, 0.02168237,-0.00756368,-0.00612967,0.00384141,-0.00086762,0.00090824,- 0.00085650,0.00049642,0.00087061,0.00075555,-0.00166921,0.00170639,-0. 00221193,-0.00124789,-0.06749106,-0.07579852,0.09428284,-0.00432037,0. 00038010,-0.00253703,0.00652804,-0.00171502,-0.02794012,-0.06142729,0. 00158694,0.02552807,-0.00142175,0.00210692,0.02964935,-0.00449428,0.00 094661,0.00036408,-0.00127774,0.00006412,0.00005912,0.00013146,-0.0000 4874,0.00001496,0.00062188,0.00027654,0.00146904,-0.00016896,-0.000060 79,-0.00010262,-0.00058240,-0.00006987,0.00054507,0.00120758,-0.000315 01,0.00227903,-0.00009687,-0.00012635,-0.00088069,-0.00128271,0.000965 37,-0.00059121,0.00033042,0.00002455,-0.00030490,0.00003364,0.00005818 ,0.00025201,0.00014645,-0.00009048,-0.00007908,0.00004327,0.00012441,0 .00004707,0.06486817,0.00034841,0.00681961,-0.00061238,0.00079748,0.00 380932,0.00028367,0.00146604,-0.03640153,-0.02155448,-0.00103972,0.002 62674,-0.00439190,0.00124156,0.00571902,-0.00033388,-0.00024864,-0.000 59904,0.00019029,-0.00003968,-0.00068646,0.00002780,-0.00062451,0.0012 7782,-0.00038634,0.00021134,-0.00009860,0.00034863,0.00028525,-0.00042 875,-0.00007055,-0.00031804,-0.00397214,0.00106286,0.00058965,-0.00099 698,0.00117065,0.00402859,0.00138774,0.00013379,-0.00186400,-0.0012665 9,0.00103935,-0.00029729,-0.00011226,-0.00020325,-0.00014624,0.0000147 4,0.00016994,-0.00041194,0.00029167,-0.00006691,-0.00373592,0.02648779 ,-0.00298831,-0.00005725,0.00003887,0.00324207,-0.00095913,-0.01214440 ,0.02730746,-0.02510244,-0.35130492,0.00036984,-0.00024574,-0.00798112 ,0.00192350,-0.00017880,0.00091003,-0.00026117,0.00005645,0.00067041,0 .00003052,0.00001262,-0.00004692,-0.00070815,-0.00001918,-0.00003784,0 .00017062,0.00000125,0.00007680,0.00019522,0.00003343,-0.00022192,-0.0 0116994,-0.00003247,0.00034425,0.00032032,0.00023579,0.00037877,-0.000 36247,0.00052846,-0.00003834,-0.00143585,0.00283047,-0.00175253,-0.000 12743,-0.00014765,-0.00018487,0.00003210,-0.00007327,0.00000620,-0.000 02428,0.00000059,0.00008855,-0.02671682,0.02303444,0.37089716,0.002283 23,0.00000279,-0.00105852,-0.28922211,0.02070504,0.10886130,-0.0188494 0,0.00215816,0.01286931,-0.00222499,0.00019849,-0.00357790,0.00042419, -0.00002550,-0.00099547,0.00152425,0.00033526,0.00003914,0.00002954,-0 .00001943,-0.00017223,-0.00001377,-0.00007175,-0.00007214,-0.00003122, 0.00001152,0.00006416,-0.00006531,-0.00001050,0.00010813,-0.00037844,0 .00006315,0.00107583,-0.00002949,0.00014085,-0.00035681,-0.00038266,-0 .00030661,0.00027267,0.00035349,0.00013518,-0.00004995,0.00000888,0.00 002614,-0.00004383,0.00000823,0.00000478,-0.00007141,-0.00023033,-0.00 003864,-0.00018648,0.00094742,-0.00027088,-0.00005967,0.30516437,0.001 83065,0.00345419,-0.00049636,0.02032518,-0.04043336,-0.01118109,0.0004 3839,0.00367493,0.00014214,0.00037308,0.00724491,-0.00065723,-0.000095 55,0.00017807,-0.00018833,0.00038945,0.00692909,-0.00062133,0.00009352 ,-0.00010569,-0.00002774,-0.00033754,-0.00145533,0.00003602,0.00015802 ,0.00011375,0.00019031,-0.00000809,0.00016629,0.00004953,0.00005307,-0 .00032750,0.00032011,0.00006482,0.00008592,-0.00003910,0.00002361,-0.0 0000211,-0.00005472,-0.00000796,-0.00019095,0.00005577,0.00000769,-0.0 0000441,-0.00001630,-0.00003124,0.00002831,0.00002158,0.00003941,-0.00 002602,-0.00007226,-0.00025530,-0.00378235,0.00009160,-0.02281306,0.02 808476,0.03004750,-0.00236167,-0.00794568,0.10909824,-0.01097958,-0.11 273052,-0.01820357,0.00170865,0.01179019,-0.00345809,-0.00034074,-0.00 163640,-0.00104476,0.00007463,-0.00105821,-0.00056143,-0.00077911,-0.0 0591083,0.00137415,-0.00012003,-0.00027145,-0.00005625,0.00016940,-0.0 0034338,0.00012855,-0.00006691,0.00011415,0.00027006,-0.00003361,0.000 23999,-0.00047465,0.00013132,0.00066734,-0.00001444,0.00002558,-0.0001 0011,-0.00016684,-0.00001787,0.00007092,0.00014954,-0.00001342,-0.0000 1374,0.00001687,-0.00000435,-0.00001590,0.00001874,-0.00001942,-0.0000 4020,-0.00013857,-0.00009217,-0.00012178,0.00034831,0.00024309,0.00088 356,-0.11697733,0.01214421,0.11533240,-0.24865172,0.00287489,-0.133702 83,0.00677945,-0.00002835,0.00352381,0.00114192,0.00030969,0.00113666, -0.00005933,-0.00001461,0.00082068,-0.00258738,0.00071047,0.00382946,- 0.01932969,-0.00004199,-0.01793018,0.00111241,-0.00027987,0.00006628,- 0.00016959,-0.00006737,-0.00178845,-0.00085357,0.00016124,0.00021324,- 0.00010198,0.00001427,0.00035570,0.00004431,-0.00004455,0.00001255,0.0 0000080,0.00002428,-0.00006789,-0.00002451,-0.00005840,0.00005502,0.00 001579,0.00004767,-0.00002511,-0.00000673,0.00000478,-0.00001998,-0.00 001239,0.00001909,-0.00000476,0.00000985,0.00001013,0.00001302,0.00021 403,0.00002855,0.00026244,0.00068412,-0.00024813,-0.00035604,0.2617941 9,0.00274832,-0.03692961,-0.00045819,-0.00174637,0.00304553,-0.0010587 6,0.00024776,0.00709599,-0.00061160,0.00019033,-0.00083502,-0.00020940 ,0.00050297,0.00726221,-0.00091224,0.00223961,0.00263604,0.00138834,-0 .00029787,-0.00410049,0.00027649,0.00009519,0.00085053,0.00011446,-0.0 0010191,-0.00037047,0.00014811,-0.00009948,-0.00000573,-0.00000958,-0. 00013469,-0.00098942,0.00013379,0.00014752,-0.00018686,0.00021668,0.00 035033,0.00015188,-0.00006019,-0.00019501,0.00008910,-0.00016058,-0.00 002660,0.00003806,0.00003159,-0.00002447,0.00003572,0.00003272,-0.0001 3260,0.00004586,-0.00007916,-0.00011625,-0.00008977,-0.00000916,-0.000 22500,-0.00363251,0.00033199,-0.00342179,0.02588896,-0.13392992,-0.000 46219,-0.15533180,-0.02764038,0.00050166,-0.01254050,0.00211596,-0.000 85724,-0.00550628,0.00091476,-0.00004388,-0.00065199,0.00236643,-0.000 59103,-0.00064578,0.01311267,-0.00004358,0.01195125,-0.00043951,0.0003 3232,0.00076648,0.00074250,-0.00000793,0.00073728,0.00036426,-0.000077 66,-0.00010307,-0.00008678,-0.00002111,-0.00002373,0.00000591,0.000057 96,0.00009187,0.00000702,0.00003875,-0.00000424,0.00008815,-0.00005736 ,0.00009264,-0.00008841,0.00014114,-0.00005944,-0.00002319,-0.00000264 ,-0.00003797,-0.00000813,-0.00000361,-0.00000829,-0.00003527,-0.000016 63,-0.00000850,-0.00140363,-0.00008484,-0.00058174,0.00033117,0.000303 19,0.00108965,0.14360639,0.00089468,0.16077415\\-0.00000880,0.00000018 ,0.00001048,-0.00000604,0.00000594,-0.00000936,0.00002126,-0.00001113, -0.00001065,-0.00001626,0.00000321,0.00002238,-0.00000527,0.00001113,- 0.00001335,0.00001186,-0.00000480,-0.00000327,-0.00000331,0.00000080,0 .00000254,0.00000849,-0.00001396,-0.00000511,-0.00000148,0.00000342,-0 .00000845,0.00000233,0.00000172,0.00000222,0.00001612,0.00001412,0.000 00898,-0.00001654,-0.00000167,-0.00001470,0.00000608,-0.00000800,-0.00 000156,-0.00000553,0.00000196,0.00000295,-0.00000018,0.00000367,0.0000 0258,0.00000163,-0.00000270,0.00000282,-0.00000463,-0.00000229,0.00000 346,-0.00000296,-0.00000053,0.00000577,0.00000171,-0.00000045,0.000003 98,0.00000152,-0.00000062,-0.00000170\\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 15 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.2 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 16:06:55 2024. -----Kestrel cluster job statistics----- Time info: real 11m13.390s user 57m30.222s sys 0m32.074s Disk space usage: 44K /scratch/305120.kestrel.chem.wisc.edu