Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305113.kestrel.chem.wisc.edu/Gau-35234.inp" -scrdir="/scratch/305113.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 35235. 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 antisyn --------------- 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 -15. D10 -180. D11 0. D12 180. D13 0. D14 165. 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) -15.0 estimate D2E/DX2 ! ! D22 D(3,4,11,17) 165.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 165.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) -15.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) -180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) -20.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 160.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 160.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -20.0 estimate D2E/DX2 ! ! D33 D(4,11,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 0.0 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 180.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,15) 180.0 estimate D2E/DX2 ! ! D39 D(16,12,13,14) 180.0 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 8 0 5.026734 0.438373 -0.086941 10 8 0 3.816516 -0.372617 -1.961100 11 6 0 3.800985 0.000000 2.194500 12 6 0 3.820299 0.293404 3.470048 13 6 0 5.153978 0.293404 4.240048 14 8 0 6.239349 0.007621 3.635131 15 1 0 5.170061 0.537721 5.302192 16 1 0 2.892414 0.537721 3.987192 17 1 0 4.728871 -0.244317 1.677356 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 4.343390 2.924809 2.470008 3.736028 13 C 6.680388 5.880212 4.458576 3.902768 5.028150 14 O 7.221060 6.619397 5.225150 4.372099 5.238563 15 H 7.425087 6.484996 5.079810 4.757155 5.975556 16 H 4.955089 3.901614 2.542591 2.652782 4.045684 17 H 5.023488 4.741924 3.533735 2.288733 2.826285 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 4.926301 5.879961 4.240369 3.758812 5.471834 13 C 6.322997 7.208633 5.192718 4.331286 6.378607 14 O 6.629990 7.390681 5.034642 3.938249 6.110033 15 H 7.208187 8.139874 6.241908 5.391954 7.444206 16 H 5.012523 6.046344 4.859970 4.600408 6.088092 17 H 4.241044 4.938005 2.625606 1.915080 3.753293 18 H 3.939000 5.029000 4.732519 5.055708 5.807221 19 H 3.454536 4.355242 5.459000 6.330119 6.184712 20 H 2.184034 2.514500 4.732519 6.004271 4.980601 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 C 2.470008 1.540000 0.000000 14 O 2.832153 2.441460 1.275000 0.000000 15 H 3.438206 2.288733 1.090000 2.050238 0.000000 16 H 2.080479 1.090000 2.288733 3.406894 2.630000 17 H 1.090000 2.080479 2.652782 2.485538 3.734390 18 H 2.767081 2.614578 4.059779 5.022332 4.482400 19 H 4.750285 5.003596 6.513557 7.373901 6.984076 20 H 5.479000 6.237382 7.756785 8.311052 8.477036 16 17 18 19 20 16 H 0.000000 17 H 3.052786 0.000000 18 H 1.902342 3.831039 0.000000 19 H 4.367843 5.685608 2.514500 0.000000 20 H 5.962192 6.097512 4.355242 2.514500 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006494 -1.289735 0.046035 2 6 0 -2.020316 -2.315366 -0.022780 3 6 0 -0.638651 -1.972600 -0.074864 4 6 0 -0.243164 -0.604203 -0.058133 5 6 0 -1.229341 0.421428 0.010681 6 6 0 -2.611006 0.078662 0.062765 7 1 0 -3.365611 0.863455 0.115421 8 7 0 -0.807340 1.881564 0.028534 9 8 0 0.573185 2.248173 0.416025 10 8 0 -1.631524 2.778400 -0.286058 11 6 0 1.250529 -0.233645 -0.114440 12 6 0 2.160355 -1.145935 0.116696 13 6 0 3.654047 -0.775377 0.060389 14 8 0 4.004513 0.420011 -0.211361 15 1 0 4.411657 -1.535037 0.252855 16 1 0 1.860741 -2.167873 0.349016 17 1 0 1.550143 0.788294 -0.346760 18 1 0 0.115953 -2.757392 -0.127519 19 1 0 -2.322936 -3.362437 -0.035582 20 1 0 -4.063718 -1.552013 0.085888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1154812 0.5768043 0.3834931 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 707.9521069983 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= 4.60D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=247036652. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.394028724 A.U. after 19 cycles NFock= 19 Conv=0.76D-08 -V/T= 2.0112 ********************************************************************** 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 -- -19.22154 -19.17856 -19.14812 -14.57213 -10.28822 Alpha occ. eigenvalues -- -10.28677 -10.25842 -10.24801 -10.24382 -10.24055 Alpha occ. eigenvalues -- -10.23986 -10.21588 -10.20914 -1.16816 -1.01020 Alpha occ. eigenvalues -- -0.96069 -0.89550 -0.82030 -0.81309 -0.76608 Alpha occ. eigenvalues -- -0.71830 -0.66603 -0.63362 -0.61438 -0.56267 Alpha occ. eigenvalues -- -0.54685 -0.52262 -0.51059 -0.49772 -0.49075 Alpha occ. eigenvalues -- -0.47682 -0.46978 -0.44061 -0.43196 -0.41008 Alpha occ. eigenvalues -- -0.40397 -0.38663 -0.37871 -0.37781 -0.32252 Alpha occ. eigenvalues -- -0.31586 -0.29914 -0.28730 -0.27164 -0.26084 Alpha occ. eigenvalues -- -0.25655 Alpha virt. eigenvalues -- -0.12887 -0.08324 -0.03795 -0.02348 0.02637 Alpha virt. eigenvalues -- 0.05666 0.07168 0.09740 0.11843 0.12621 Alpha virt. eigenvalues -- 0.13129 0.13678 0.15041 0.19308 0.20400 Alpha virt. eigenvalues -- 0.21654 0.23047 0.24065 0.26714 0.27223 Alpha virt. eigenvalues -- 0.29670 0.33095 0.35567 0.39615 0.45899 Alpha virt. eigenvalues -- 0.46316 0.47992 0.50326 0.50896 0.51974 Alpha virt. eigenvalues -- 0.53781 0.54322 0.55532 0.55701 0.55968 Alpha virt. eigenvalues -- 0.56927 0.57529 0.59041 0.60442 0.60672 Alpha virt. eigenvalues -- 0.61811 0.66037 0.66907 0.67493 0.69368 Alpha virt. eigenvalues -- 0.71490 0.76212 0.77462 0.78794 0.79404 Alpha virt. eigenvalues -- 0.80550 0.82250 0.82630 0.84774 0.86816 Alpha virt. eigenvalues -- 0.87564 0.89306 0.90365 0.91343 0.92895 Alpha virt. eigenvalues -- 0.95482 0.96331 0.98246 0.98979 0.99246 Alpha virt. eigenvalues -- 1.01636 1.02709 1.03782 1.08363 1.08692 Alpha virt. eigenvalues -- 1.11008 1.12426 1.16190 1.16567 1.18338 Alpha virt. eigenvalues -- 1.20593 1.21993 1.24222 1.29993 1.30506 Alpha virt. eigenvalues -- 1.34258 1.37633 1.38559 1.40651 1.42151 Alpha virt. eigenvalues -- 1.42681 1.44614 1.45417 1.46449 1.48904 Alpha virt. eigenvalues -- 1.50144 1.53142 1.56348 1.59745 1.62362 Alpha virt. eigenvalues -- 1.68750 1.70826 1.72884 1.73471 1.76464 Alpha virt. eigenvalues -- 1.77015 1.78012 1.81321 1.82824 1.85914 Alpha virt. eigenvalues -- 1.86720 1.88185 1.91080 1.92661 1.93237 Alpha virt. eigenvalues -- 1.94605 1.96386 2.00355 2.03457 2.05864 Alpha virt. eigenvalues -- 2.07346 2.08779 2.09783 2.11158 2.17239 Alpha virt. eigenvalues -- 2.18389 2.21372 2.22318 2.24541 2.25732 Alpha virt. eigenvalues -- 2.26882 2.32957 2.37582 2.38818 2.42392 Alpha virt. eigenvalues -- 2.46732 2.50033 2.52984 2.54696 2.54875 Alpha virt. eigenvalues -- 2.58301 2.61597 2.62856 2.66111 2.68346 Alpha virt. eigenvalues -- 2.74045 2.77057 2.83471 2.85798 2.87878 Alpha virt. eigenvalues -- 2.90850 2.95733 3.02677 3.14539 3.30461 Alpha virt. eigenvalues -- 3.60305 3.75288 3.81998 3.89579 4.01493 Alpha virt. eigenvalues -- 4.05248 4.06878 4.08298 4.18413 4.29773 Alpha virt. eigenvalues -- 4.31709 4.42091 4.66039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892341 0.513969 -0.028555 -0.030658 -0.016246 0.502837 2 C 0.513969 4.894186 0.496901 -0.016193 -0.039654 -0.021678 3 C -0.028555 0.496901 5.008641 0.505939 -0.025781 -0.044988 4 C -0.030658 -0.016193 0.505939 4.817300 0.442808 -0.039976 5 C -0.016246 -0.039654 -0.025781 0.442808 4.957576 0.447150 6 C 0.502837 -0.021678 -0.044988 -0.039976 0.447150 5.024374 7 H -0.034461 0.003757 0.000301 0.004641 -0.031059 0.349385 8 N 0.003092 -0.000243 0.004242 -0.034632 0.154068 -0.051516 9 O -0.000006 0.000001 -0.000015 -0.009310 -0.031620 0.002361 10 O 0.000470 -0.000002 -0.000046 0.002215 -0.064248 0.003703 11 C -0.000136 0.005633 -0.058043 0.354649 -0.039865 0.007771 12 C 0.000029 0.000187 -0.011889 -0.027135 0.005507 -0.000230 13 C 0.000000 -0.000005 0.000260 0.004251 -0.000131 0.000001 14 O 0.000000 -0.000000 -0.000000 0.000821 -0.000025 -0.000000 15 H 0.000000 -0.000000 -0.000007 0.000015 -0.000001 -0.000000 16 H -0.000016 0.000306 0.004466 -0.014144 -0.000254 0.000005 17 H 0.000003 -0.000066 0.003863 -0.022770 -0.008862 -0.000118 18 H 0.004003 -0.039577 0.355245 -0.035753 0.004526 0.000097 19 H -0.038000 0.359731 -0.035197 0.003038 0.000675 0.003751 20 H 0.364213 -0.037902 0.003858 0.000540 0.002991 -0.036274 7 8 9 10 11 12 1 C -0.034461 0.003092 -0.000006 0.000470 -0.000136 0.000029 2 C 0.003757 -0.000243 0.000001 -0.000002 0.005633 0.000187 3 C 0.000301 0.004242 -0.000015 -0.000046 -0.058043 -0.011889 4 C 0.004641 -0.034632 -0.009310 0.002215 0.354649 -0.027135 5 C -0.031059 0.154068 -0.031620 -0.064248 -0.039865 0.005507 6 C 0.349385 -0.051516 0.002361 0.003703 0.007771 -0.000230 7 H 0.524084 -0.008460 0.000070 0.011378 -0.000090 0.000001 8 N -0.008460 6.278263 0.203522 0.255021 -0.015000 0.000432 9 O 0.000070 0.203522 8.252159 -0.057937 -0.019708 0.001675 10 O 0.011378 0.255021 -0.057937 8.148619 0.000135 -0.000000 11 C -0.000090 -0.015000 -0.019708 0.000135 5.062994 0.521778 12 C 0.000001 0.000432 0.001675 -0.000000 0.521778 5.304771 13 C -0.000000 0.000001 -0.000011 0.000000 -0.012547 0.294892 14 O 0.000000 0.000007 -0.000047 0.000000 0.000878 -0.082736 15 H 0.000000 0.000000 -0.000001 -0.000000 0.007299 -0.096793 16 H 0.000000 -0.000008 -0.000047 -0.000000 -0.048326 0.333062 17 H -0.000001 0.000221 0.019205 -0.000095 0.332141 -0.049901 18 H 0.000010 -0.000035 -0.000000 0.000000 -0.011568 0.004633 19 H -0.000123 0.000003 -0.000000 -0.000000 -0.000128 0.000008 20 H -0.004068 -0.000050 0.000000 0.000001 0.000004 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000016 0.000003 0.004003 2 C -0.000005 -0.000000 -0.000000 0.000306 -0.000066 -0.039577 3 C 0.000260 -0.000000 -0.000007 0.004466 0.003863 0.355245 4 C 0.004251 0.000821 0.000015 -0.014144 -0.022770 -0.035753 5 C -0.000131 -0.000025 -0.000001 -0.000254 -0.008862 0.004526 6 C 0.000001 -0.000000 -0.000000 0.000005 -0.000118 0.000097 7 H -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000010 8 N 0.000001 0.000007 0.000000 -0.000008 0.000221 -0.000035 9 O -0.000011 -0.000047 -0.000001 -0.000047 0.019205 -0.000000 10 O 0.000000 0.000000 -0.000000 -0.000000 -0.000095 0.000000 11 C -0.012547 0.000878 0.007299 -0.048326 0.332141 -0.011568 12 C 0.294892 -0.082736 -0.096793 0.333062 -0.049901 0.004633 13 C 4.674386 0.513871 0.345022 -0.026670 -0.007579 0.000045 14 O 0.513871 8.003045 -0.050038 0.002470 0.019013 0.000002 15 H 0.345022 -0.050038 0.656113 0.002223 0.000837 0.000032 16 H -0.026670 0.002470 0.002223 0.606172 0.005391 0.005304 17 H -0.007579 0.019013 0.000837 0.005391 0.472434 -0.000025 18 H 0.000045 0.000002 0.000032 0.005304 -0.000025 0.556115 19 H -0.000000 -0.000000 0.000000 0.000018 0.000001 -0.003749 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000140 19 20 1 C -0.038000 0.364213 2 C 0.359731 -0.037902 3 C -0.035197 0.003858 4 C 0.003038 0.000540 5 C 0.000675 0.002991 6 C 0.003751 -0.036274 7 H -0.000123 -0.004068 8 N 0.000003 -0.000050 9 O -0.000000 0.000000 10 O -0.000000 0.000001 11 C -0.000128 0.000004 12 C 0.000008 0.000000 13 C -0.000000 0.000000 14 O -0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000018 -0.000000 17 H 0.000001 -0.000000 18 H -0.003749 -0.000140 19 H 0.554151 -0.003924 20 H -0.003924 0.548690 Mulliken charges: 1 1 C -0.132881 2 C -0.119353 3 C -0.179197 4 C 0.094354 5 C 0.242447 6 C -0.146656 7 H 0.184633 8 N 0.211072 9 O -0.360291 10 O -0.299214 11 C -0.087869 12 C -0.198291 13 C 0.214216 14 O -0.407261 15 H 0.135300 16 H 0.130048 17 H 0.236307 18 H 0.160834 19 H 0.159744 20 H 0.162059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029179 2 C 0.040391 3 C -0.018363 4 C 0.094354 5 C 0.242447 6 C 0.037977 8 N 0.211072 9 O -0.360291 10 O -0.299214 11 C 0.148438 12 C -0.068243 13 C 0.349515 14 O -0.407261 Electronic spatial extent (au): = 2685.6617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0011 Y= -6.6686 Z= 0.1842 Tot= 7.7790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3824 YY= -74.2106 ZZ= -75.1875 XY= -4.8334 XZ= 0.6194 YZ= -0.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2111 YY= -0.6171 ZZ= -1.5940 XY= -4.8334 XZ= 0.6194 YZ= -0.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.5679 YYY= -31.9698 ZZZ= -0.8497 XYY= 2.5564 XXY= -38.7017 XXZ= 11.2220 XZZ= 7.1119 YZZ= 12.4573 YYZ= -0.1016 XYZ= -3.1133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2211.8627 YYYY= -1138.6766 ZZZZ= -82.9411 XXXY= -100.5582 XXXZ= 27.7843 YYYX= 32.9082 YYYZ= -0.0906 ZZZX= -0.6525 ZZZY= -1.0243 XXYY= -515.1228 XXZZ= -394.1139 YYZZ= -208.3138 XXYZ= 2.3759 YYXZ= -4.0431 ZZXY= -8.8295 N-N= 7.079521069983D+02 E-N=-2.877840756867D+03 KE= 6.204596090529D+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 0.023701374 -0.000025829 0.008924011 2 6 0.022850529 0.000336782 -0.007499081 3 6 -0.011492161 -0.000875957 -0.029646639 4 6 0.031917677 0.001302530 0.012613502 5 6 0.001891178 0.001483681 -0.001587916 6 6 -0.001392504 -0.001623905 0.010772748 7 1 0.001867004 -0.000107856 0.003988046 8 7 0.078741532 0.016426210 0.004967859 9 8 -0.110988042 -0.033518074 -0.065143568 10 8 -0.009232045 0.019538911 0.061952133 11 6 -0.030777219 -0.014430646 -0.041525977 12 6 0.025190212 0.010591768 0.058980689 13 6 0.039464868 -0.022350086 -0.067983728 14 8 -0.063271593 0.017945167 0.041614335 15 1 -0.003161584 0.002260979 0.006961916 16 1 0.008004855 0.003949441 0.006486108 17 1 -0.009104223 0.000680669 0.003118367 18 1 -0.001006982 -0.001837711 -0.006151219 19 1 0.002754660 0.000083290 -0.001396384 20 1 0.004042463 0.000170637 0.000554798 ------------------------------------------------------------------- Cartesian Forces: Max 0.110988042 RMS 0.029505044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132773640 RMS 0.022180137 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=-9.37506881D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.10366978 RMS(Int)= 0.00377626 Iteration 2 RMS(Cart)= 0.00594469 RMS(Int)= 0.00015726 Iteration 3 RMS(Cart)= 0.00003001 RMS(Int)= 0.00015602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02717 0.00000 -0.03615 -0.03618 2.65574 R2 2.69191 -0.03517 0.00000 -0.04606 -0.04612 2.64579 R3 2.05980 -0.00378 0.00000 -0.00566 -0.00566 2.05415 R4 2.69191 -0.02901 0.00000 -0.03794 -0.03790 2.65401 R5 2.05980 -0.00308 0.00000 -0.00462 -0.00462 2.05519 R6 2.69191 -0.01781 0.00000 -0.02244 -0.02237 2.66954 R7 2.05980 -0.00615 0.00000 -0.00921 -0.00921 2.05059 R8 2.69191 0.00274 0.00000 0.00457 0.00459 2.69651 R9 2.91018 -0.02532 0.00000 -0.04420 -0.04420 2.86598 R10 2.69191 -0.02528 0.00000 -0.03224 -0.03228 2.65964 R11 2.87238 -0.03681 0.00000 -0.06127 -0.06127 2.81112 R12 2.05980 -0.00399 0.00000 -0.00597 -0.00597 2.05383 R13 2.79679 -0.13277 0.00000 -0.19985 -0.19985 2.59694 R14 2.37728 -0.06518 0.00000 -0.04805 -0.04805 2.32922 R15 2.47365 0.04775 0.00000 0.04261 0.04261 2.51626 R16 2.05980 -0.00938 0.00000 -0.01404 -0.01404 2.04576 R17 2.91018 -0.03306 0.00000 -0.05771 -0.05771 2.85247 R18 2.05980 -0.00285 0.00000 -0.00427 -0.00427 2.05553 R19 2.40940 -0.07763 0.00000 -0.06111 -0.06111 2.34829 R20 2.05980 0.00724 0.00000 0.01084 0.01084 2.07065 A1 2.09440 -0.00065 0.00000 -0.00451 -0.00459 2.08980 A2 2.09440 0.00191 0.00000 0.00639 0.00643 2.10083 A3 2.09440 -0.00126 0.00000 -0.00188 -0.00184 2.09256 A4 2.09440 0.00318 0.00000 0.00381 0.00383 2.09823 A5 2.09440 -0.00141 0.00000 -0.00145 -0.00147 2.09292 A6 2.09440 -0.00176 0.00000 -0.00236 -0.00237 2.09202 A7 2.09440 0.01041 0.00000 0.02180 0.02190 2.11630 A8 2.09440 -0.00624 0.00000 -0.01360 -0.01367 2.08073 A9 2.09440 -0.00417 0.00000 -0.00820 -0.00826 2.08613 A10 2.09440 -0.02222 0.00000 -0.04060 -0.04054 2.05385 A11 2.09440 -0.00999 0.00000 -0.02031 -0.02038 2.07401 A12 2.09440 0.03221 0.00000 0.06091 0.06082 2.15521 A13 2.09440 0.00739 0.00000 0.01614 0.01612 2.11052 A14 2.09440 0.03837 0.00000 0.07287 0.07288 2.16727 A15 2.09440 -0.04576 0.00000 -0.08901 -0.08900 2.00540 A16 2.09440 0.00190 0.00000 0.00336 0.00325 2.09765 A17 2.09440 0.00097 0.00000 0.00333 0.00338 2.09777 A18 2.09440 -0.00287 0.00000 -0.00669 -0.00664 2.08775 A19 2.09440 0.01195 0.00000 0.02300 0.02234 2.11673 A20 2.09440 -0.01474 0.00000 -0.02836 -0.02902 2.06537 A21 2.09440 0.00278 0.00000 0.00535 0.00469 2.09908 A22 2.09440 0.01762 0.00000 0.03714 0.03714 2.13154 A23 2.09440 -0.01075 0.00000 -0.02364 -0.02364 2.07076 A24 2.09440 -0.00686 0.00000 -0.01350 -0.01350 2.08089 A25 2.09440 -0.00073 0.00000 -0.00153 -0.00154 2.09286 A26 2.09440 0.01077 0.00000 0.02789 0.02789 2.12228 A27 2.09440 -0.01004 0.00000 -0.02636 -0.02636 2.06803 A28 2.09440 0.01123 0.00000 0.02368 0.02368 2.11808 A29 2.09440 -0.00904 0.00000 -0.02077 -0.02077 2.07363 A30 2.09440 -0.00219 0.00000 -0.00292 -0.00292 2.09148 D1 -0.00000 -0.00045 0.00000 -0.00262 -0.00260 -0.00260 D2 3.14159 0.00041 0.00000 0.00256 0.00249 -3.13911 D3 3.14159 -0.00041 0.00000 -0.00245 -0.00238 3.13921 D4 -0.00000 0.00046 0.00000 0.00273 0.00271 0.00271 D5 0.00000 -0.00058 0.00000 -0.00349 -0.00340 -0.00340 D6 3.14159 0.00040 0.00000 0.00230 0.00235 -3.13924 D7 -3.14159 -0.00062 0.00000 -0.00366 -0.00362 3.13797 D8 -0.00000 0.00036 0.00000 0.00213 0.00214 0.00214 D9 0.00000 0.00067 0.00000 0.00412 0.00400 0.00400 D10 3.14159 0.00208 0.00000 0.01244 0.01225 -3.12934 D11 -3.14159 -0.00019 0.00000 -0.00107 -0.00109 3.14051 D12 -0.00000 0.00121 0.00000 0.00725 0.00716 0.00716 D13 0.00000 0.00014 0.00000 0.00050 0.00059 0.00059 D14 3.14159 0.00270 0.00000 0.01636 0.01590 -3.12569 D15 -3.14159 -0.00127 0.00000 -0.00782 -0.00768 3.13391 D16 0.00000 0.00129 0.00000 0.00805 0.00763 0.00763 D17 0.00000 -0.00117 0.00000 -0.00661 -0.00663 -0.00663 D18 3.14159 -0.00132 0.00000 -0.00756 -0.00755 3.13405 D19 -3.14159 -0.00373 0.00000 -0.02248 -0.02271 3.11888 D20 -0.00000 -0.00388 0.00000 -0.02343 -0.02363 -0.02363 D21 -0.26180 -0.00490 0.00000 -0.03278 -0.03298 -0.29478 D22 2.87979 -0.00479 0.00000 -0.03216 -0.03235 2.84744 D23 2.87979 -0.00234 0.00000 -0.01692 -0.01672 2.86307 D24 -0.26180 -0.00223 0.00000 -0.01629 -0.01610 -0.27790 D25 -0.00000 0.00139 0.00000 0.00811 0.00812 0.00812 D26 -3.14159 0.00041 0.00000 0.00232 0.00240 -3.13919 D27 -3.14159 0.00154 0.00000 0.00906 0.00896 -3.13263 D28 0.00000 0.00055 0.00000 0.00326 0.00324 0.00324 D29 -0.34907 -0.00814 0.00000 -0.05606 -0.05608 -0.40515 D30 2.79253 0.00171 0.00000 0.01174 0.01168 2.80421 D31 2.79253 -0.00828 0.00000 -0.05701 -0.05695 2.73558 D32 -0.34907 0.00156 0.00000 0.01079 0.01081 -0.33825 D33 3.14159 -0.00190 0.00000 -0.00956 -0.00952 3.13207 D34 -0.00000 -0.00274 0.00000 -0.01459 -0.01463 -0.01463 D35 -0.00000 -0.00200 0.00000 -0.01018 -0.01014 -0.01014 D36 3.14159 -0.00285 0.00000 -0.01522 -0.01526 3.12633 D37 -0.00000 -0.00061 0.00000 -0.00382 -0.00378 -0.00378 D38 3.14159 -0.00062 0.00000 -0.00383 -0.00379 3.13780 D39 3.14159 0.00023 0.00000 0.00121 0.00117 -3.14042 D40 0.00000 0.00023 0.00000 0.00120 0.00116 0.00116 Item Value Threshold Converged? Maximum Force 0.132774 0.000450 NO RMS Force 0.022180 0.000300 NO Maximum Displacement 0.563321 0.001800 NO RMS Displacement 0.101902 0.001200 NO Predicted change in Energy=-4.627686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062429 -0.012976 0.000087 2 6 0 0.066622 -0.001375 1.405390 3 6 0 1.282305 0.006853 2.108602 4 6 0 2.521440 0.008561 1.430258 5 6 0 2.496036 0.002378 0.003568 6 6 0 1.276056 -0.013152 -0.698030 7 1 0 1.281468 -0.019873 -1.784836 8 7 0 3.711590 0.012520 -0.853880 9 8 0 4.911528 0.490930 -0.385038 10 8 0 3.603697 -0.352685 -2.026151 11 6 0 3.800946 -0.003554 2.244402 12 6 0 3.820285 0.312149 3.537839 13 6 0 5.120684 0.271539 4.303210 14 8 0 6.185236 -0.056381 3.752392 15 1 0 5.116449 0.538297 5.365973 16 1 0 2.916295 0.606935 4.066122 17 1 0 4.725929 -0.277885 1.753382 18 1 0 1.266610 0.004173 3.193613 19 1 0 -0.874383 -0.003551 1.950629 20 1 0 -0.877058 -0.021595 -0.546607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405357 0.000000 3 C 2.436047 1.404443 0.000000 4 C 2.844747 2.454964 1.412661 0.000000 5 C 2.433657 2.804848 2.429883 1.426930 0.000000 6 C 1.400092 2.426365 2.806710 2.465981 1.407420 7 H 2.161494 3.413757 3.893530 3.446037 2.161957 8 N 3.747837 4.288389 3.831156 2.575608 1.487579 9 O 4.890399 5.188556 4.429880 3.039819 2.494855 10 O 4.094096 4.940627 4.755451 3.639855 2.339389 11 C 4.360452 3.827417 2.522321 1.516612 2.593099 12 C 5.171351 4.328467 2.928697 2.494205 3.786908 13 C 6.647086 5.832271 4.429393 3.883179 5.044616 14 O 7.181256 6.553539 5.171535 4.338193 5.259975 15 H 7.391870 6.440358 5.059008 4.743895 5.992425 16 H 5.006144 3.945905 2.619524 2.731618 4.128735 17 H 4.989233 4.680459 3.473587 2.246382 2.848301 18 H 3.413056 2.153542 1.085127 2.164263 3.418754 19 H 2.163867 1.087557 2.162490 3.435483 3.892404 20 H 1.087007 2.168232 3.422541 3.931754 3.417751 6 7 8 9 10 6 C 0.000000 7 H 1.086841 0.000000 8 N 2.440650 2.602542 0.000000 9 O 3.683574 3.923989 1.374242 0.000000 10 O 2.701315 2.358335 1.232573 2.261716 0.000000 11 C 3.877250 4.752136 3.099612 2.896871 4.289338 12 C 4.951920 5.906497 4.403270 4.075750 5.607753 13 C 6.314635 7.203389 5.352402 4.698036 6.538479 14 O 6.626324 7.396565 5.228901 4.363508 6.335905 15 H 7.198947 8.133431 6.398174 5.754855 7.597747 16 H 5.076616 6.107312 5.019187 4.879266 6.205576 17 H 4.240416 4.944681 2.812655 2.279991 3.943332 18 H 3.891693 4.978529 4.728656 5.131189 5.730206 19 H 3.411726 4.312965 5.375563 6.259123 5.999156 20 H 2.158448 2.488463 4.599051 5.813477 4.730310 11 12 13 14 15 11 C 0.000000 12 C 1.331548 0.000000 13 C 2.460909 1.509463 0.000000 14 O 2.821642 2.403089 1.242659 0.000000 15 H 3.430503 2.252389 1.095738 2.024744 0.000000 16 H 2.115175 1.087741 2.242328 3.350282 2.556365 17 H 1.082568 2.086293 2.638053 2.484891 3.724174 18 H 2.706274 2.595110 4.019525 4.950634 4.452605 19 H 4.684549 4.965764 6.446017 7.286107 6.917242 20 H 5.447364 6.233708 7.718779 8.267925 8.437665 16 17 18 19 20 16 H 0.000000 17 H 3.066994 0.000000 18 H 1.961136 3.757753 0.000000 19 H 4.383747 5.610496 2.475665 0.000000 20 H 6.005151 6.062103 4.311057 2.497302 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817590 -1.495493 0.027470 2 6 0 -1.756645 -2.416265 -0.012542 3 6 0 -0.428061 -1.962621 -0.051691 4 6 0 -0.124181 -0.583039 -0.047113 5 6 0 -1.214953 0.335752 -0.000527 6 6 0 -2.545432 -0.122113 0.031344 7 1 0 -3.360150 0.596473 0.064383 8 7 0 -1.061046 1.815212 0.019466 9 8 0 0.099264 2.406014 0.458981 10 8 0 -2.028645 2.508455 -0.300536 11 6 0 1.329044 -0.154010 -0.111789 12 6 0 2.327697 -0.993096 0.155881 13 6 0 3.756823 -0.515957 0.064152 14 8 0 4.028994 0.651785 -0.262200 15 1 0 4.564437 -1.220642 0.291794 16 1 0 2.142786 -2.024687 0.447103 17 1 0 1.556602 0.868683 -0.384311 18 1 0 0.378177 -2.687674 -0.093875 19 1 0 -1.964790 -3.483704 -0.018002 20 1 0 -3.846861 -1.843913 0.055585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1323564 0.5662781 0.3814499 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 712.7705342357 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= 4.12D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998872 0.003588 0.001387 -0.047322 Ang= 5.44 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) = -627.439835039 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0103 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 0.007837392 0.000257375 0.004244906 2 6 0.008774004 0.000192540 -0.001703560 3 6 -0.007480575 -0.000390510 -0.015443928 4 6 0.023328329 0.001278237 0.006715463 5 6 0.001062794 -0.000194872 0.001891839 6 6 -0.001941859 -0.000542021 0.003813036 7 1 0.001943680 -0.000137878 0.002924611 8 7 0.082383864 0.032338462 0.013174292 9 8 -0.097884740 -0.036918427 -0.024005459 10 8 -0.003039365 0.003521628 0.021332451 11 6 -0.024208807 -0.003573387 -0.026159000 12 6 0.015484520 0.003610835 0.026043595 13 6 0.020631875 -0.013575667 -0.037415378 14 8 -0.029289250 0.009946797 0.020088302 15 1 -0.003773786 0.002219159 0.005518944 16 1 0.003876426 0.002147228 0.002723065 17 1 -0.000062336 0.001306422 -0.001624580 18 1 -0.000205308 -0.001659880 -0.002165992 19 1 0.001172715 0.000035139 -0.000113549 20 1 0.001390428 0.000138818 0.000160945 ------------------------------------------------------------------- Cartesian Forces: Max 0.097884740 RMS 0.021119036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106511530 RMS 0.013743472 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= -4.58D-02 DEPred=-4.63D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5743D-01 Trust test= 9.90D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00239 0.00271 Eigenvalues --- 0.01272 0.01309 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01773 0.01784 Eigenvalues --- 0.01813 0.03297 0.14227 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16533 Eigenvalues --- 0.22000 0.22000 0.22002 0.22482 0.22573 Eigenvalues --- 0.24641 0.24997 0.25000 0.25411 0.28482 Eigenvalues --- 0.28971 0.30596 0.34404 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36139 Eigenvalues --- 0.38397 0.40304 0.41613 0.41790 0.41790 Eigenvalues --- 0.51786 0.66640 0.75498 0.86355 RFO step: Lambda=-6.62573742D-02 EMin= 2.31817723D-03 Quartic linear search produced a step of 0.96054. Iteration 1 RMS(Cart)= 0.13809258 RMS(Int)= 0.04335324 Iteration 2 RMS(Cart)= 0.02126089 RMS(Int)= 0.02207029 Iteration 3 RMS(Cart)= 0.02013452 RMS(Int)= 0.00121582 Iteration 4 RMS(Cart)= 0.00093356 RMS(Int)= 0.00072281 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00072281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65574 -0.00823 -0.03475 -0.01511 -0.05002 2.60572 R2 2.64579 -0.01082 -0.04430 -0.02092 -0.06533 2.58046 R3 2.05415 -0.00128 -0.00543 -0.00309 -0.00852 2.04563 R4 2.65401 -0.01091 -0.03641 -0.02489 -0.06135 2.59266 R5 2.05519 -0.00107 -0.00443 -0.00262 -0.00706 2.04813 R6 2.66954 -0.00643 -0.02149 -0.01513 -0.03652 2.63302 R7 2.05059 -0.00216 -0.00884 -0.00533 -0.01417 2.03642 R8 2.69651 -0.01517 0.00441 -0.05992 -0.05535 2.64115 R9 2.86598 -0.02046 -0.04245 -0.08464 -0.12709 2.73889 R10 2.65964 -0.01037 -0.03100 -0.02568 -0.05663 2.60301 R11 2.81112 -0.02121 -0.05885 -0.07535 -0.13420 2.67692 R12 2.05383 -0.00291 -0.00573 -0.01015 -0.01588 2.03795 R13 2.59694 -0.10651 -0.19197 -0.38176 -0.57373 2.02321 R14 2.32922 -0.02107 -0.04615 -0.02789 -0.07405 2.25518 R15 2.51626 0.01760 0.04093 0.02959 0.07052 2.58678 R16 2.04576 0.00035 -0.01349 0.00798 -0.00551 2.04025 R17 2.85247 -0.01666 -0.05543 -0.05813 -0.11356 2.73891 R18 2.05553 -0.00132 -0.00410 -0.00387 -0.00797 2.04756 R19 2.34829 -0.03662 -0.05870 -0.06113 -0.11983 2.22846 R20 2.07065 0.00591 0.01042 0.02114 0.03156 2.10221 A1 2.08980 -0.00138 -0.00441 -0.00431 -0.00901 2.08080 A2 2.10083 0.00126 0.00618 0.00416 0.01047 2.11130 A3 2.09256 0.00011 -0.00177 0.00015 -0.00148 2.09107 A4 2.09823 0.00049 0.00368 0.00258 0.00603 2.10426 A5 2.09292 0.00026 -0.00141 0.00249 0.00118 2.09411 A6 2.09202 -0.00075 -0.00228 -0.00506 -0.00723 2.08479 A7 2.11630 0.00262 0.02104 0.00440 0.02546 2.14176 A8 2.08073 -0.00156 -0.01313 -0.00249 -0.01565 2.06507 A9 2.08613 -0.00106 -0.00794 -0.00192 -0.00989 2.07624 A10 2.05385 -0.00707 -0.03894 -0.02105 -0.05977 1.99408 A11 2.07401 0.01391 -0.01958 0.09201 0.07224 2.14625 A12 2.15521 -0.00686 0.05842 -0.07093 -0.01271 2.14250 A13 2.11052 0.00820 0.01548 0.03799 0.05366 2.16418 A14 2.16727 -0.01176 0.07000 -0.10585 -0.03596 2.13132 A15 2.00540 0.00356 -0.08549 0.06786 -0.01773 1.98767 A16 2.09765 -0.00286 0.00312 -0.01950 -0.01645 2.08119 A17 2.09777 0.00344 0.00325 0.02283 0.02610 2.12388 A18 2.08775 -0.00058 -0.00638 -0.00329 -0.00965 2.07810 A19 2.11673 -0.01823 0.02146 -0.11389 -0.09631 2.02042 A20 2.06537 0.00291 -0.02788 0.03546 0.00371 2.06908 A21 2.09908 0.01553 0.00450 0.09084 0.09145 2.19053 A22 2.13154 0.01407 0.03567 0.06937 0.10497 2.23651 A23 2.07076 -0.00832 -0.02270 -0.04185 -0.06463 2.00613 A24 2.08089 -0.00575 -0.01297 -0.02753 -0.04058 2.04031 A25 2.09286 0.00094 -0.00148 0.00689 0.00539 2.09825 A26 2.12228 0.00423 0.02679 0.01729 0.04405 2.16633 A27 2.06803 -0.00518 -0.02532 -0.02420 -0.04954 2.01850 A28 2.11808 0.00951 0.02275 0.04765 0.07039 2.18847 A29 2.07363 -0.00872 -0.01995 -0.05024 -0.07018 2.00344 A30 2.09148 -0.00078 -0.00280 0.00259 -0.00021 2.09126 D1 -0.00260 0.00024 -0.00250 0.00865 0.00623 0.00363 D2 -3.13911 0.00045 0.00239 0.00650 0.00902 -3.13008 D3 3.13921 -0.00002 -0.00229 0.00253 0.00022 3.13943 D4 0.00271 0.00019 0.00260 0.00038 0.00301 0.00572 D5 -0.00340 -0.00033 -0.00327 -0.00291 -0.00622 -0.00962 D6 -3.13924 -0.00025 0.00226 -0.00905 -0.00685 3.13710 D7 3.13797 -0.00007 -0.00348 0.00318 -0.00028 3.13769 D8 0.00214 0.00001 0.00205 -0.00296 -0.00091 0.00123 D9 0.00400 0.00030 0.00384 0.00122 0.00521 0.00921 D10 -3.12934 0.00081 0.01176 0.00133 0.01320 -3.11615 D11 3.14051 0.00009 -0.00104 0.00339 0.00246 -3.14022 D12 0.00716 0.00060 0.00688 0.00350 0.01044 0.01761 D13 0.00059 -0.00070 0.00057 -0.01610 -0.01520 -0.01461 D14 -3.12569 0.00019 0.01528 -0.01778 -0.00268 -3.12837 D15 3.13391 -0.00122 -0.00738 -0.01622 -0.02326 3.11065 D16 0.00763 -0.00033 0.00733 -0.01790 -0.01074 -0.00311 D17 -0.00663 0.00056 -0.00637 0.02156 0.01504 0.00841 D18 3.13405 0.00026 -0.00725 0.01591 0.00838 -3.14076 D19 3.11888 -0.00018 -0.02182 0.02490 0.00335 3.12223 D20 -0.02363 -0.00048 -0.02270 0.01925 -0.00331 -0.02694 D21 -0.29478 -0.00215 -0.03168 -0.00225 -0.03420 -0.32898 D22 2.84744 -0.00104 -0.03108 0.02116 -0.01033 2.83711 D23 2.86307 -0.00122 -0.01606 -0.00462 -0.02027 2.84280 D24 -0.27790 -0.00011 -0.01546 0.01879 0.00360 -0.27430 D25 0.00812 -0.00004 0.00780 -0.01236 -0.00470 0.00342 D26 -3.13919 -0.00011 0.00230 -0.00617 -0.00397 3.14002 D27 -3.13263 0.00024 0.00861 -0.00712 0.00148 -3.13116 D28 0.00324 0.00017 0.00311 -0.00093 0.00221 0.00545 D29 -0.40515 0.00269 -0.05387 0.15863 0.10451 -0.30063 D30 2.80421 -0.00138 0.01122 -0.05496 -0.04368 2.76052 D31 2.73558 0.00241 -0.05470 0.15328 0.09852 2.83409 D32 -0.33825 -0.00166 0.01038 -0.06031 -0.04968 -0.38793 D33 3.13207 -0.00060 -0.00914 0.00217 -0.00673 3.12534 D34 -0.01463 -0.00120 -0.01405 -0.00389 -0.01806 -0.03269 D35 -0.01014 -0.00172 -0.00974 -0.02138 -0.03101 -0.04116 D36 3.12633 -0.00232 -0.01466 -0.02744 -0.04233 3.08400 D37 -0.00378 -0.00057 -0.00363 -0.00876 -0.01221 -0.01599 D38 3.13780 -0.00042 -0.00364 -0.00462 -0.00807 3.12972 D39 -3.14042 -0.00002 0.00113 -0.00300 -0.00207 3.14070 D40 0.00116 0.00013 0.00111 0.00114 0.00206 0.00323 Item Value Threshold Converged? Maximum Force 0.106512 0.000450 NO RMS Force 0.013743 0.000300 NO Maximum Displacement 0.679532 0.001800 NO RMS Displacement 0.144766 0.001200 NO Predicted change in Energy=-5.621838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116203 -0.014319 -0.054847 2 6 0 0.072307 -0.021769 1.323323 3 6 0 1.230711 -0.008258 2.058335 4 6 0 2.494238 0.024128 1.471965 5 6 0 2.478764 0.022967 0.074412 6 6 0 1.328498 0.002387 -0.683109 7 1 0 1.409267 0.004592 -1.758515 8 7 0 3.669774 0.052375 -0.691929 9 8 0 4.551935 0.360381 -0.169253 10 8 0 3.632820 -0.339164 -1.818655 11 6 0 3.721724 0.022462 2.242625 12 6 0 3.891258 0.340178 3.563272 13 6 0 5.205046 0.259988 4.170065 14 8 0 6.191203 -0.081605 3.621033 15 1 0 5.241443 0.549398 5.243582 16 1 0 3.092960 0.673969 4.215444 17 1 0 4.607895 -0.244860 1.686847 18 1 0 1.154759 -0.038823 3.132848 19 1 0 -0.882993 -0.045823 1.834688 20 1 0 -0.793650 -0.026891 -0.641204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378889 0.000000 3 C 2.389080 1.371978 0.000000 4 C 2.826249 2.426922 1.393334 0.000000 5 C 2.366388 2.711608 2.344048 1.397639 0.000000 6 C 1.365523 2.367355 2.743208 2.450258 1.377452 7 H 2.138892 3.359447 3.821046 3.407865 2.122212 8 N 3.610844 4.124138 3.676501 2.462747 1.416563 9 O 4.453001 4.737182 4.016040 2.653447 2.114536 10 O 3.947549 4.759204 4.572820 3.500933 2.246483 11 C 4.275455 3.763684 2.498010 1.449359 2.499220 12 C 5.240944 4.442157 3.076484 2.534781 3.777288 13 C 6.619777 5.876082 4.508514 3.831952 4.925766 14 O 7.100863 6.536356 5.201336 4.277526 5.135335 15 H 7.393187 6.512652 5.151966 4.695545 5.884713 16 H 5.250734 4.239430 2.930278 2.882263 4.236648 17 H 4.823064 4.555599 3.405783 2.141513 2.684191 18 H 3.352701 2.108643 1.077628 2.134643 3.333292 19 H 2.137692 1.083822 2.125835 3.397374 3.795354 20 H 1.082499 2.146922 3.374299 3.908745 3.350117 6 7 8 9 10 6 C 0.000000 7 H 1.078437 0.000000 8 N 2.341827 2.499956 0.000000 9 O 3.283711 3.539591 1.070638 0.000000 10 O 2.591529 2.250772 1.193390 2.013619 0.000000 11 C 3.779928 4.621353 2.935167 2.573052 4.078317 12 C 4.971277 5.881693 4.270670 3.790600 5.430785 13 C 6.216694 7.044234 5.102857 4.389341 6.220582 14 O 6.494505 7.198186 4.997719 4.153170 6.016799 15 H 7.122923 8.000735 6.160152 5.459847 7.297424 16 H 5.249779 6.242682 4.980101 4.631686 6.142332 17 H 4.053674 4.707863 2.574295 1.953089 3.639809 18 H 3.820133 4.898173 4.578487 4.754371 5.545122 19 H 3.351465 4.262407 5.207795 5.806826 5.815973 20 H 2.122764 2.470267 4.464416 5.380335 4.591029 11 12 13 14 15 11 C 0.000000 12 C 1.368865 0.000000 13 C 2.443704 1.449368 0.000000 14 O 2.830047 2.339014 1.179249 0.000000 15 H 3.404842 2.165691 1.112439 1.983147 0.000000 16 H 2.170673 1.083524 2.152753 3.243968 2.385071 17 H 1.079653 2.092082 2.603427 2.504914 3.698999 18 H 2.717639 2.795949 4.191650 5.060229 4.637045 19 H 4.623256 5.092197 6.527766 7.296339 7.034456 20 H 5.357939 6.305610 7.695126 8.182776 8.448974 16 17 18 19 20 16 H 0.000000 17 H 3.087568 0.000000 18 H 2.331675 3.749336 0.000000 19 H 4.689809 5.496484 2.416135 0.000000 20 H 6.259710 5.885917 4.247342 2.477575 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886462 -1.257192 0.012322 2 6 0 -1.921805 -2.240136 -0.055436 3 6 0 -0.590360 -1.910267 -0.083129 4 6 0 -0.139849 -0.592669 -0.034616 5 6 0 -1.159832 0.360942 0.025846 6 6 0 -2.502173 0.052671 0.047405 7 1 0 -3.222912 0.853401 0.096319 8 7 0 -0.889488 1.750419 0.079857 9 8 0 0.108730 2.019799 0.357819 10 8 0 -1.743208 2.511253 -0.261423 11 6 0 1.264494 -0.237079 -0.079567 12 6 0 2.347095 -1.034081 0.178418 13 6 0 3.689799 -0.501013 0.061574 14 8 0 3.961815 0.599558 -0.263045 15 1 0 4.500922 -1.222976 0.303173 16 1 0 2.279035 -2.069824 0.489269 17 1 0 1.465329 0.794005 -0.328929 18 1 0 0.132011 -2.706191 -0.160371 19 1 0 -2.213270 -3.283294 -0.094677 20 1 0 -3.938837 -1.509986 0.032514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864433 0.5849590 0.4056601 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 742.5809570558 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= 3.33D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999770 -0.005025 0.000292 0.020846 Ang= -2.46 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) = -627.396266213 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0064 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 -0.020019142 0.000111019 -0.007286762 2 6 -0.015486626 -0.000352100 0.007516597 3 6 0.001534088 0.000231911 0.017274479 4 6 -0.001463885 0.003221416 -0.000267191 5 6 -0.037179892 -0.003237557 -0.003264938 6 6 -0.002127582 0.000081786 -0.007950973 7 1 0.001143366 -0.000577778 -0.002154676 8 7 -0.258007595 -0.093180735 -0.115028105 9 8 0.339491114 0.125714666 0.175413735 10 8 -0.011443359 -0.026168078 -0.087329589 11 6 0.007701967 0.001733472 0.027147563 12 6 -0.020165359 -0.003992949 -0.027069322 13 6 -0.037784287 0.017509457 0.039911462 14 8 0.061330844 -0.021271777 -0.034623130 15 1 -0.002191733 0.001400706 0.002825296 16 1 -0.005079499 0.001343411 -0.001218365 17 1 0.003114407 -0.002232889 0.008890062 18 1 0.001207929 -0.000511229 0.006336136 19 1 -0.001565194 -0.000027916 0.001326661 20 1 -0.003009561 0.000205163 -0.000448940 ------------------------------------------------------------------- Cartesian Forces: Max 0.339491114 RMS 0.067352469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.401528096 RMS 0.045947410 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.36D-02 DEPred=-5.62D-02 R=-7.75D-01 Trust test=-7.75D-01 RLast= 7.19D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00240 0.00310 Eigenvalues --- 0.01248 0.01333 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01785 0.01800 Eigenvalues --- 0.01895 0.03294 0.15882 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16044 0.21387 Eigenvalues --- 0.22000 0.22001 0.22011 0.22500 0.24273 Eigenvalues --- 0.24771 0.24993 0.25060 0.27888 0.28482 Eigenvalues --- 0.30425 0.34374 0.34721 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.36083 0.38223 Eigenvalues --- 0.40271 0.41521 0.41783 0.41790 0.51273 Eigenvalues --- 0.65644 0.74982 0.81530 0.93634 RFO step: Lambda=-2.94219966D-02 EMin= 2.33314147D-03 Quartic linear search produced a step of -0.55136. Iteration 1 RMS(Cart)= 0.09331023 RMS(Int)= 0.02369514 Iteration 2 RMS(Cart)= 0.02585955 RMS(Int)= 0.00520884 Iteration 3 RMS(Cart)= 0.00147872 RMS(Int)= 0.00506514 Iteration 4 RMS(Cart)= 0.00001913 RMS(Int)= 0.00506512 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00506512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60572 0.01473 0.02758 -0.01838 0.00922 2.61494 R2 2.58046 0.02577 0.03602 -0.01677 0.01920 2.59967 R3 2.04563 0.00277 0.00470 -0.00286 0.00184 2.04747 R4 2.59266 0.01549 0.03382 -0.02474 0.00914 2.60181 R5 2.04813 0.00201 0.00389 -0.00270 0.00119 2.04932 R6 2.63302 0.01830 0.02014 -0.00554 0.01462 2.64764 R7 2.03642 0.00625 0.00781 -0.00285 0.00497 2.04139 R8 2.64115 0.03331 0.03052 -0.00085 0.02966 2.67081 R9 2.73889 0.01431 0.07007 -0.08020 -0.01013 2.72876 R10 2.60301 0.02381 0.03122 -0.01222 0.01895 2.62195 R11 2.67692 0.07360 0.07399 -0.00577 0.06822 2.74514 R12 2.03795 0.00223 0.00876 -0.00853 0.00022 2.03817 R13 2.02321 0.40153 0.31633 0.06542 0.38175 2.40496 R14 2.25518 0.09139 0.04083 0.01364 0.05447 2.30965 R15 2.58678 -0.02111 -0.03888 0.02234 -0.01655 2.57024 R16 2.04025 -0.00147 0.00304 -0.00605 -0.00301 2.03723 R17 2.73891 0.02288 0.06261 -0.05851 0.00410 2.74301 R18 2.04756 0.00342 0.00439 -0.00167 0.00273 2.05029 R19 2.22846 0.07357 0.06607 -0.01555 0.05052 2.27897 R20 2.10221 0.00302 -0.01740 0.02556 0.00816 2.11036 A1 2.08080 -0.00006 0.00497 -0.01005 -0.00515 2.07565 A2 2.11130 -0.00125 -0.00577 0.00898 0.00318 2.11448 A3 2.09107 0.00131 0.00082 0.00096 0.00175 2.09283 A4 2.10426 -0.00229 -0.00333 -0.00095 -0.00423 2.10003 A5 2.09411 0.00158 -0.00065 0.00615 0.00544 2.09954 A6 2.08479 0.00070 0.00399 -0.00530 -0.00138 2.08342 A7 2.14176 0.00421 -0.01404 0.03013 0.01597 2.15773 A8 2.06507 -0.00044 0.00863 -0.01490 -0.00640 2.05868 A9 2.07624 -0.00378 0.00545 -0.01576 -0.01049 2.06575 A10 1.99408 0.00636 0.03296 -0.04203 -0.00958 1.98450 A11 2.14625 -0.03109 -0.03983 0.00979 -0.03040 2.11585 A12 2.14250 0.02470 0.00701 0.03055 0.03686 2.17936 A13 2.16418 -0.01749 -0.02959 0.01988 -0.00989 2.15428 A14 2.13132 0.01901 0.01982 0.00279 0.02244 2.15376 A15 1.98767 -0.00153 0.00977 -0.02289 -0.01322 1.97445 A16 2.08119 0.00927 0.00907 0.00229 0.01128 2.09247 A17 2.12388 -0.00365 -0.01439 0.02137 0.00702 2.13090 A18 2.07810 -0.00562 0.00532 -0.02368 -0.01833 2.05978 A19 2.02042 0.03405 0.05310 -0.03957 -0.01150 2.00893 A20 2.06908 -0.02475 -0.00205 -0.05081 -0.07795 1.99113 A21 2.19053 -0.00784 -0.05042 0.05075 -0.02888 2.16165 A22 2.23651 -0.01308 -0.05788 0.07404 0.01579 2.25229 A23 2.00613 0.01553 0.03564 -0.03067 0.00457 2.01070 A24 2.04031 -0.00242 0.02237 -0.04473 -0.02272 2.01759 A25 2.09825 0.00215 -0.00297 0.00846 0.00532 2.10358 A26 2.16633 -0.00530 -0.02429 0.03982 0.01537 2.18170 A27 2.01850 0.00314 0.02731 -0.04883 -0.02167 1.99683 A28 2.18847 0.00105 -0.03881 0.06698 0.02814 2.21660 A29 2.00344 -0.00301 0.03870 -0.07883 -0.04017 1.96327 A30 2.09126 0.00196 0.00012 0.01179 0.01187 2.10313 D1 0.00363 -0.00035 -0.00344 0.01978 0.01656 0.02019 D2 -3.13008 -0.00005 -0.00498 0.03532 0.03023 -3.09985 D3 3.13943 -0.00007 -0.00012 -0.00092 -0.00086 3.13858 D4 0.00572 0.00023 -0.00166 0.01463 0.01282 0.01854 D5 -0.00962 -0.00019 0.00343 -0.02656 -0.02298 -0.03260 D6 3.13710 0.00043 0.00378 -0.02162 -0.01804 3.11906 D7 3.13769 -0.00045 0.00015 -0.00614 -0.00579 3.13190 D8 0.00123 0.00017 0.00050 -0.00120 -0.00085 0.00037 D9 0.00921 0.00006 -0.00287 0.02313 0.01991 0.02912 D10 -3.11615 0.00071 -0.00728 0.06127 0.05331 -3.06284 D11 -3.14022 -0.00023 -0.00136 0.00771 0.00640 -3.13382 D12 0.01761 0.00042 -0.00576 0.04586 0.03979 0.05740 D13 -0.01461 0.00061 0.00838 -0.05371 -0.04545 -0.06006 D14 -3.12837 0.00115 0.00148 0.01239 0.01212 -3.11624 D15 3.11065 -0.00002 0.01283 -0.09208 -0.07893 3.03172 D16 -0.00311 0.00053 0.00592 -0.02598 -0.02136 -0.02447 D17 0.00841 -0.00123 -0.00829 0.04681 0.03841 0.04682 D18 -3.14076 -0.00228 -0.00462 0.00788 0.00326 -3.13750 D19 3.12223 -0.00278 -0.00185 -0.01950 -0.02284 3.09939 D20 -0.02694 -0.00382 0.00182 -0.05843 -0.05799 -0.08493 D21 -0.32898 -0.00152 0.01886 -0.19143 -0.17279 -0.50177 D22 2.83711 -0.00344 0.00569 -0.12148 -0.11557 2.72154 D23 2.84280 -0.00054 0.01118 -0.11860 -0.10763 2.73517 D24 -0.27430 -0.00245 -0.00198 -0.04864 -0.05041 -0.32471 D25 0.00342 0.00101 0.00259 -0.00836 -0.00596 -0.00254 D26 3.14002 0.00041 0.00219 -0.01304 -0.01063 3.12940 D27 -3.13116 0.00189 -0.00081 0.02762 0.02581 -3.10535 D28 0.00545 0.00129 -0.00122 0.02294 0.02114 0.02658 D29 -0.30063 -0.01187 -0.05762 0.36249 0.29809 -0.00255 D30 2.76052 0.00654 0.02408 -0.14049 -0.10955 2.65097 D31 2.83409 -0.01289 -0.05432 0.32735 0.26619 3.10028 D32 -0.38793 0.00552 0.02739 -0.17563 -0.14145 -0.52939 D33 3.12534 -0.00162 0.00371 -0.01997 -0.01639 3.10895 D34 -0.03269 -0.00163 0.00996 -0.06247 -0.05284 -0.08552 D35 -0.04116 0.00053 0.01710 -0.09089 -0.07347 -0.11463 D36 3.08400 0.00053 0.02334 -0.13339 -0.10992 2.97408 D37 -0.01599 0.00005 0.00673 -0.05682 -0.04998 -0.06597 D38 3.12972 -0.00023 0.00445 -0.03823 -0.03368 3.09605 D39 3.14070 0.00013 0.00114 -0.01854 -0.01751 3.12319 D40 0.00323 -0.00014 -0.00114 0.00004 -0.00120 0.00202 Item Value Threshold Converged? Maximum Force 0.401528 0.000450 NO RMS Force 0.045947 0.000300 NO Maximum Displacement 0.406678 0.001800 NO RMS Displacement 0.103298 0.001200 NO Predicted change in Energy=-5.603231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086148 -0.001487 -0.044892 2 6 0 0.064449 -0.068988 1.337058 3 6 0 1.241151 -0.062653 2.051871 4 6 0 2.507209 0.043864 1.461322 5 6 0 2.474958 0.067869 0.048559 6 6 0 1.300370 0.047470 -0.689697 7 1 0 1.377211 0.080246 -1.765011 8 7 0 3.666057 0.168148 -0.776945 9 8 0 4.763154 0.237358 -0.135678 10 8 0 3.553328 -0.346526 -1.879762 11 6 0 3.710384 0.014010 2.259199 12 6 0 3.893718 0.407678 3.548118 13 6 0 5.187785 0.256837 4.188124 14 8 0 6.173003 -0.258275 3.720796 15 1 0 5.200344 0.664796 5.227622 16 1 0 3.141962 0.889174 4.164704 17 1 0 4.599632 -0.300778 1.737325 18 1 0 1.183734 -0.191579 3.122868 19 1 0 -0.878894 -0.147517 1.866185 20 1 0 -0.831538 -0.008337 -0.620842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383767 0.000000 3 C 2.394616 1.376817 0.000000 4 C 2.851714 2.448521 1.401070 0.000000 5 C 2.391643 2.736697 2.356390 1.413334 0.000000 6 C 1.375684 2.376720 2.744418 2.466446 1.387478 7 H 2.152286 3.371713 3.821979 3.418690 2.119962 8 N 3.657927 4.182920 3.733047 2.523532 1.452663 9 O 4.683982 4.933623 4.156908 2.770765 2.301850 10 O 3.937911 4.753655 4.569955 3.522728 2.247895 11 C 4.294667 3.761658 2.479108 1.443998 2.533003 12 C 5.251165 4.447393 3.081571 2.531697 3.791473 13 C 6.634143 5.872249 4.499064 3.829660 4.952891 14 O 7.162133 6.559914 5.210254 4.316776 5.221803 15 H 7.375523 6.484778 5.127357 4.671568 5.882750 16 H 5.277497 4.287743 2.997186 2.902711 4.249951 17 H 4.861832 4.558709 3.381574 2.138502 2.738991 18 H 3.357906 2.111148 1.080256 2.137231 3.344540 19 H 2.145890 1.084453 2.129852 3.415587 3.820795 20 H 1.083472 2.154030 3.382659 3.935144 3.374436 6 7 8 9 10 6 C 0.000000 7 H 1.078554 0.000000 8 N 2.370369 2.494557 0.000000 9 O 3.511961 3.760854 1.272650 0.000000 10 O 2.578238 2.220538 1.222212 2.201461 0.000000 11 C 3.808579 4.652134 3.040378 2.625575 4.157602 12 C 4.981394 5.888070 4.337670 3.788837 5.490590 13 C 6.240910 7.070465 5.193788 4.344646 6.313061 14 O 6.579398 7.294402 5.166846 4.135906 6.183586 15 H 7.113758 7.990930 6.217357 5.398039 7.365484 16 H 5.259765 6.239409 5.021399 4.641811 6.183182 17 H 4.110577 4.774467 2.722684 1.955625 3.765656 18 H 3.821832 4.899253 4.636795 4.859461 5.537625 19 H 3.364483 4.281060 5.267102 5.999025 5.806576 20 H 2.133750 2.489084 4.503762 5.621062 4.574528 11 12 13 14 15 11 C 0.000000 12 C 1.360110 0.000000 13 C 2.441809 1.451540 0.000000 14 O 2.876612 2.380851 1.205981 0.000000 15 H 3.384529 2.143388 1.116756 2.017089 0.000000 16 H 2.172547 1.084966 2.141445 3.271223 2.327461 17 H 1.078057 2.068622 2.581332 2.532086 3.670880 18 H 2.678087 2.807839 4.167526 5.025412 4.614816 19 H 4.608907 5.090675 6.508418 7.292538 6.994015 20 H 5.378121 6.315168 7.709002 8.244749 8.428597 16 17 18 19 20 16 H 0.000000 17 H 3.071312 0.000000 18 H 2.467409 3.687819 0.000000 19 H 4.746072 5.482184 2.415705 0.000000 20 H 6.284559 5.928244 4.255616 2.491368 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893663 -1.308807 0.004489 2 6 0 -1.905492 -2.270444 -0.112070 3 6 0 -0.578322 -1.904561 -0.131372 4 6 0 -0.136369 -0.581119 -0.004188 5 6 0 -1.185086 0.363446 0.070007 6 6 0 -2.528217 0.015515 0.076086 7 1 0 -3.256507 0.807879 0.147035 8 7 0 -0.965557 1.793591 0.199319 9 8 0 0.255162 2.150457 0.245482 10 8 0 -1.858123 2.480154 -0.275822 11 6 0 1.268419 -0.252049 -0.062613 12 6 0 2.341594 -1.011904 0.284971 13 6 0 3.690805 -0.505533 0.111228 14 8 0 4.013527 0.544162 -0.387149 15 1 0 4.465839 -1.218977 0.481990 16 1 0 2.286687 -1.993260 0.744403 17 1 0 1.490847 0.760366 -0.358836 18 1 0 0.157656 -2.677503 -0.298260 19 1 0 -2.169981 -3.317658 -0.209163 20 1 0 -3.942184 -1.581433 0.018290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2484647 0.5717083 0.3969762 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 729.0383820354 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= 3.64D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999810 -0.001368 -0.000993 0.019434 Ang= -2.24 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003045 -0.000676 -0.001631 Ang= 0.40 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) = -627.440491881 A.U. after 16 cycles NFock= 16 Conv=0.89D-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 -0.009774670 -0.001808977 -0.006844652 2 6 -0.010041417 -0.000618373 0.004482497 3 6 0.002215376 -0.001739706 0.014518392 4 6 -0.009785879 0.000467050 -0.008380071 5 6 -0.007080161 0.023642237 -0.000224520 6 6 -0.000850523 0.002891038 -0.002119862 7 1 -0.001349204 0.000521377 -0.002077094 8 7 0.038944805 -0.065463711 0.050854228 9 8 -0.021179706 0.025064205 -0.037173148 10 8 0.011179616 0.019194389 -0.027485671 11 6 0.011920772 0.005823327 0.015297196 12 6 -0.014991923 -0.001759265 -0.018773555 13 6 -0.002918498 0.007811050 0.022011240 14 8 0.015358050 -0.008385416 -0.010433899 15 1 0.002662529 -0.000362441 -0.000630834 16 1 -0.006010421 -0.000593007 -0.002095134 17 1 0.002834152 -0.006224609 0.003835266 18 1 0.001845155 0.001310873 0.004789622 19 1 -0.001149718 0.000264225 0.000772505 20 1 -0.001828335 -0.000034265 -0.000322505 ------------------------------------------------------------------- Cartesian Forces: Max 0.065463711 RMS 0.016062241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035626230 RMS 0.011908891 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -6.57D-04 DEPred=-5.60D-02 R= 1.17D-02 Trust test= 1.17D-02 RLast= 8.33D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.202 exceeds DXMaxT= 0.126 but not scaled. Quartic linear search produced a step of -0.46989. Iteration 1 RMS(Cart)= 0.07294003 RMS(Int)= 0.00480339 Iteration 2 RMS(Cart)= 0.00493215 RMS(Int)= 0.00249605 Iteration 3 RMS(Cart)= 0.00002824 RMS(Int)= 0.00249596 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00249596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61494 0.01053 0.01917 0.00000 0.01921 2.63416 R2 2.59967 0.01391 0.02167 0.00000 0.02171 2.62138 R3 2.04747 0.00172 0.00314 0.00000 0.00314 2.05060 R4 2.60181 0.01033 0.02453 0.00000 0.02453 2.62634 R5 2.04932 0.00136 0.00276 0.00000 0.00276 2.05208 R6 2.64764 0.01034 0.01029 0.00000 0.01025 2.65789 R7 2.04139 0.00449 0.00433 0.00000 0.00433 2.04571 R8 2.67081 0.01482 0.01207 0.00000 0.01203 2.68285 R9 2.72876 0.01254 0.06448 0.00000 0.06448 2.79324 R10 2.62195 0.01407 0.01771 0.00000 0.01771 2.63966 R11 2.74514 0.03011 0.03100 0.00000 0.03100 2.77614 R12 2.03817 0.00199 0.00736 0.00000 0.00736 2.04553 R13 2.40496 -0.03563 0.09021 0.00000 0.09021 2.49517 R14 2.30965 0.01569 0.00920 0.00000 0.00920 2.31885 R15 2.57024 -0.01115 -0.02536 0.00000 -0.02536 2.54487 R16 2.03723 0.00230 0.00401 0.00000 0.00401 2.04124 R17 2.74301 0.01839 0.05143 0.00000 0.05143 2.79445 R18 2.05029 0.00271 0.00246 0.00000 0.00246 2.05275 R19 2.27897 0.02017 0.03257 0.00000 0.03257 2.31154 R20 2.11036 -0.00069 -0.01866 0.00000 -0.01866 2.09170 A1 2.07565 0.00092 0.00665 0.00000 0.00679 2.08243 A2 2.11448 -0.00117 -0.00641 0.00000 -0.00645 2.10803 A3 2.09283 0.00026 -0.00013 0.00000 -0.00016 2.09266 A4 2.10003 -0.00228 -0.00084 0.00000 -0.00077 2.09926 A5 2.09954 0.00126 -0.00311 0.00000 -0.00313 2.09641 A6 2.08342 0.00103 0.00404 0.00000 0.00402 2.08743 A7 2.15773 -0.00050 -0.01947 0.00000 -0.01943 2.13830 A8 2.05868 0.00248 0.01036 0.00000 0.01043 2.06911 A9 2.06575 -0.00197 0.00958 0.00000 0.00964 2.07539 A10 1.98450 0.00823 0.03259 0.00000 0.03269 2.01719 A11 2.11585 -0.02184 -0.01966 0.00000 -0.01942 2.09643 A12 2.17936 0.01365 -0.01135 0.00000 -0.01111 2.16825 A13 2.15428 -0.01185 -0.02057 0.00000 -0.02053 2.13375 A14 2.15376 0.01026 0.00635 0.00000 0.00642 2.16018 A15 1.97445 0.00157 0.01454 0.00000 0.01461 1.98905 A16 2.09247 0.00554 0.00243 0.00000 0.00250 2.09496 A17 2.13090 -0.00428 -0.01556 0.00000 -0.01560 2.11530 A18 2.05978 -0.00126 0.01314 0.00000 0.01311 2.07289 A19 2.00893 0.03397 0.05066 0.00000 0.06406 2.07299 A20 1.99113 0.02905 0.03489 0.00000 0.04830 2.03943 A21 2.16165 -0.02422 -0.02940 0.00000 -0.01559 2.14606 A22 2.25229 -0.01570 -0.05674 0.00000 -0.05654 2.19575 A23 2.01070 0.01182 0.02822 0.00000 0.02842 2.03912 A24 2.01759 0.00406 0.02974 0.00000 0.02994 2.04754 A25 2.10358 0.00188 -0.00504 0.00000 -0.00496 2.09861 A26 2.18170 -0.00659 -0.02792 0.00000 -0.02784 2.15386 A27 1.99683 0.00475 0.03346 0.00000 0.03352 2.03035 A28 2.21660 -0.00596 -0.04630 0.00000 -0.04628 2.17032 A29 1.96327 0.00573 0.05186 0.00000 0.05187 2.01514 A30 2.10313 0.00025 -0.00548 0.00000 -0.00546 2.09767 D1 0.02019 -0.00075 -0.01071 0.00000 -0.01084 0.00934 D2 -3.09985 -0.00120 -0.01844 0.00000 -0.01865 -3.11850 D3 3.13858 0.00030 0.00030 0.00000 0.00031 3.13889 D4 0.01854 -0.00016 -0.00744 0.00000 -0.00749 0.01104 D5 -0.03260 0.00118 0.01372 0.00000 0.01378 -0.01882 D6 3.11906 0.00096 0.01170 0.00000 0.01181 3.13086 D7 3.13190 0.00017 0.00285 0.00000 0.00280 3.13471 D8 0.00037 -0.00005 0.00083 0.00000 0.00084 0.00121 D9 0.02912 -0.00065 -0.01181 0.00000 -0.01201 0.01712 D10 -3.06284 -0.00100 -0.03125 0.00000 -0.03138 -3.09422 D11 -3.13382 -0.00020 -0.00416 0.00000 -0.00433 -3.13815 D12 0.05740 -0.00055 -0.02361 0.00000 -0.02370 0.03370 D13 -0.06006 0.00100 0.02850 0.00000 0.02828 -0.03178 D14 -3.11624 -0.00032 -0.00444 0.00000 -0.00431 -3.12056 D15 3.03172 0.00147 0.04802 0.00000 0.04773 3.07945 D16 -0.02447 0.00015 0.01508 0.00000 0.01514 -0.00932 D17 0.04682 -0.00071 -0.02511 0.00000 -0.02489 0.02193 D18 -3.13750 -0.00143 -0.00547 0.00000 -0.00507 3.14062 D19 3.09939 -0.00137 0.00916 0.00000 0.00886 3.10825 D20 -0.08493 -0.00209 0.02880 0.00000 0.02869 -0.05624 D21 -0.50177 0.00056 0.09726 0.00000 0.09755 -0.40422 D22 2.72154 -0.00269 0.05916 0.00000 0.05942 2.78097 D23 2.73517 -0.00035 0.06010 0.00000 0.05984 2.79500 D24 -0.32471 -0.00359 0.02200 0.00000 0.02171 -0.30300 D25 -0.00254 -0.00037 0.00501 0.00000 0.00522 0.00268 D26 3.12940 -0.00018 0.00686 0.00000 0.00698 3.13638 D27 -3.10535 0.00005 -0.01282 0.00000 -0.01273 -3.11808 D28 0.02658 0.00024 -0.01097 0.00000 -0.01097 0.01561 D29 -0.00255 -0.03338 -0.18918 0.00000 -0.18760 -0.19014 D30 2.65097 0.03057 0.07200 0.00000 0.07065 2.72162 D31 3.10028 -0.03437 -0.17137 0.00000 -0.17002 2.93026 D32 -0.52939 0.02959 0.08981 0.00000 0.08823 -0.44116 D33 3.10895 -0.00143 0.01087 0.00000 0.01068 3.11963 D34 -0.08552 -0.00055 0.03331 0.00000 0.03353 -0.05200 D35 -0.11463 0.00213 0.04910 0.00000 0.04888 -0.06575 D36 2.97408 0.00300 0.07154 0.00000 0.07173 3.04581 D37 -0.06597 0.00101 0.02922 0.00000 0.02900 -0.03696 D38 3.09605 -0.00039 0.01962 0.00000 0.01940 3.11545 D39 3.12319 0.00054 0.00920 0.00000 0.00941 3.13260 D40 0.00202 -0.00086 -0.00041 0.00000 -0.00019 0.00183 Item Value Threshold Converged? Maximum Force 0.035626 0.000450 NO RMS Force 0.011909 0.000300 NO Maximum Displacement 0.243917 0.001800 NO RMS Displacement 0.074735 0.001200 NO Predicted change in Energy=-1.477669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072551 -0.004642 -0.023588 2 6 0 0.063153 -0.035194 1.369980 3 6 0 1.258423 -0.029774 2.079093 4 6 0 2.512994 0.026263 1.445739 5 6 0 2.483115 0.036617 0.026390 6 6 0 1.286603 0.019887 -0.694209 7 1 0 1.329575 0.033951 -1.775712 8 7 0 3.685821 0.093434 -0.815295 9 8 0 4.847994 0.355979 -0.246219 10 8 0 3.585542 -0.348192 -1.955750 11 6 0 3.752157 0.002390 2.251183 12 6 0 3.858362 0.362838 3.544384 13 6 0 5.159126 0.263765 4.240748 14 8 0 6.183429 -0.169451 3.731450 15 1 0 5.162296 0.604852 5.293760 16 1 0 3.030319 0.760098 4.124480 17 1 0 4.658018 -0.295041 1.743510 18 1 0 1.219825 -0.099038 3.158730 19 1 0 -0.879373 -0.076303 1.907716 20 1 0 -0.855764 -0.011129 -0.585464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393935 0.000000 3 C 2.414165 1.389799 0.000000 4 C 2.848796 2.451783 1.406495 0.000000 5 C 2.411435 2.768864 2.391206 1.419701 0.000000 6 C 1.387175 2.400154 2.773889 2.466466 1.396848 7 H 2.156742 3.391753 3.855988 3.431951 2.139681 8 N 3.700289 4.232694 3.779540 2.548001 1.469070 9 O 4.794211 5.065552 4.294287 2.902354 2.401866 10 O 4.023975 4.854448 4.668707 3.586181 2.300500 11 C 4.325983 3.792978 2.499872 1.478118 2.561512 12 C 5.215154 4.392047 3.010134 2.515474 3.791307 13 C 6.643030 5.856588 4.469273 3.856228 4.997344 14 O 7.174281 6.561429 5.196680 4.328380 5.240445 15 H 7.385877 6.465830 5.096769 4.707529 5.936841 16 H 5.151668 4.125995 2.819064 2.825207 4.197284 17 H 4.922751 4.617341 3.426402 2.189299 2.790825 18 H 3.384124 2.131101 1.082545 2.149960 3.380215 19 H 2.154351 1.085912 2.145158 3.425215 3.854667 20 H 1.085133 2.160728 3.401469 3.933918 3.394813 6 7 8 9 10 6 C 0.000000 7 H 1.082448 0.000000 8 N 2.403398 2.545160 0.000000 9 O 3.605157 3.849977 1.320387 0.000000 10 O 2.648035 2.295176 1.227080 2.238780 0.000000 11 C 3.841171 4.699551 3.068546 2.750073 4.224802 12 C 4.969631 5.899691 4.371401 3.917663 5.552609 13 C 6.277715 7.135550 5.269080 4.498686 6.422401 14 O 6.603122 7.343712 5.194232 4.228631 6.255015 15 H 7.156741 8.061830 6.305717 5.554465 7.479962 16 H 5.177665 6.183210 5.027474 4.750817 6.205302 17 H 4.172301 4.855069 2.764699 2.102127 3.851954 18 H 3.855352 4.937454 4.680925 4.996431 5.640620 19 H 3.386844 4.296423 5.318326 6.134250 5.910647 20 H 2.145349 2.488861 4.548599 5.725618 4.660095 11 12 13 14 15 11 C 0.000000 12 C 1.346689 0.000000 13 C 2.450765 1.478758 0.000000 14 O 2.851632 2.392543 1.223216 0.000000 15 H 3.407158 2.195251 1.106880 2.020660 0.000000 16 H 2.145789 1.086270 2.188992 3.310686 2.436523 17 H 1.080177 2.077354 2.607598 2.508896 3.697076 18 H 2.691957 2.706278 4.101278 4.997033 4.538380 19 H 4.644914 5.031666 6.482449 7.295057 6.959240 20 H 5.411070 6.278414 7.716656 8.258998 8.435742 16 17 18 19 20 16 H 0.000000 17 H 3.071114 0.000000 18 H 2.224562 3.723230 0.000000 19 H 4.571575 5.544142 2.443805 0.000000 20 H 6.154673 5.992205 4.281913 2.494143 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865037 -1.392512 0.014540 2 6 0 -1.844730 -2.338818 -0.066298 3 6 0 -0.515189 -1.935056 -0.095240 4 6 0 -0.133968 -0.583008 -0.025505 5 6 0 -1.200425 0.352081 0.036368 6 6 0 -2.539632 -0.044635 0.054433 7 1 0 -3.307691 0.716278 0.107267 8 7 0 -1.007796 1.806354 0.114792 9 8 0 0.204276 2.275254 0.348105 10 8 0 -1.930382 2.509964 -0.284575 11 6 0 1.295297 -0.211270 -0.087522 12 6 0 2.331950 -1.011990 0.225158 13 6 0 3.719967 -0.519785 0.091484 14 8 0 4.021838 0.587941 -0.330503 15 1 0 4.509373 -1.234176 0.394251 16 1 0 2.213568 -2.021938 0.607222 17 1 0 1.522743 0.805365 -0.373012 18 1 0 0.252700 -2.690432 -0.203203 19 1 0 -2.085445 -3.396354 -0.119937 20 1 0 -3.905920 -1.698541 0.035145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1881365 0.5693558 0.3890065 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 720.7791435857 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999930 -0.000996 -0.000587 0.011783 Ang= -1.36 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.000340 0.000439 -0.007676 Ang= 0.88 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) = -627.452900123 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265296 -0.000883461 -0.001329627 2 6 -0.000828658 0.000026081 0.001467338 3 6 -0.001790009 -0.000730947 0.000323982 4 6 0.007065842 0.000507752 0.000269182 5 6 0.000484387 0.010269318 -0.001203573 6 6 -0.000877527 0.001081982 0.000668968 7 1 0.000272304 0.000116624 0.000187983 8 7 0.069376162 -0.020111250 0.037794119 9 8 -0.070758677 -0.003743682 -0.036992122 10 8 0.002813531 0.013759950 0.000162503 11 6 -0.006916000 0.001567790 -0.005220987 12 6 0.001186981 0.000551920 0.001465737 13 6 0.007457354 -0.005160875 -0.005604094 14 8 -0.006651876 0.003300988 0.003915063 15 1 -0.000540795 0.001152298 0.001687981 16 1 -0.001646840 0.000426993 -0.000231257 17 1 0.001595379 -0.002439762 0.000621927 18 1 0.001364095 0.000052869 0.001723160 19 1 -0.000044112 0.000221390 0.000346440 20 1 -0.000296245 0.000034021 -0.000052723 ------------------------------------------------------------------- Cartesian Forces: Max 0.070758677 RMS 0.015105234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078967846 RMS 0.009015399 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00238 0.00242 0.01086 Eigenvalues --- 0.01316 0.01443 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01770 0.01790 0.01864 Eigenvalues --- 0.02292 0.03621 0.14184 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16014 0.16091 0.18690 Eigenvalues --- 0.21999 0.22001 0.22018 0.22492 0.24285 Eigenvalues --- 0.24865 0.25041 0.26837 0.27118 0.28632 Eigenvalues --- 0.33508 0.34487 0.34776 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.35220 0.37150 0.38434 Eigenvalues --- 0.41153 0.41717 0.41789 0.44849 0.56054 Eigenvalues --- 0.64431 0.73139 0.82172 0.87872 RFO step: Lambda=-2.27765397D-02 EMin= 2.24530413D-03 Quartic linear search produced a step of -0.00650. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04461379 RMS(Int)= 0.00233101 Iteration 2 RMS(Cart)= 0.00218707 RMS(Int)= 0.00112236 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00112236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 0.00185 -0.00012 -0.00603 -0.00616 2.62799 R2 2.62138 0.00211 -0.00014 -0.00490 -0.00505 2.61633 R3 2.05060 0.00028 -0.00002 -0.00093 -0.00095 2.04965 R4 2.62634 0.00027 -0.00016 -0.01125 -0.01142 2.61492 R5 2.05208 0.00020 -0.00002 -0.00097 -0.00099 2.05109 R6 2.65789 0.00158 -0.00007 -0.00163 -0.00168 2.65621 R7 2.04571 0.00167 -0.00003 0.00030 0.00028 2.04599 R8 2.68285 -0.00106 -0.00008 -0.00964 -0.00970 2.67314 R9 2.79324 -0.00645 -0.00042 -0.04894 -0.04936 2.74388 R10 2.63966 0.00166 -0.00012 -0.00525 -0.00536 2.63430 R11 2.77614 0.00023 -0.00020 -0.00500 -0.00521 2.77093 R12 2.04553 -0.00018 -0.00005 -0.00478 -0.00483 2.04070 R13 2.49517 -0.07897 -0.00059 -0.04709 -0.04768 2.44749 R14 2.31885 -0.00533 -0.00006 0.00433 0.00427 2.32311 R15 2.54487 0.00124 0.00016 0.01213 0.01230 2.55717 R16 2.04124 0.00172 -0.00003 0.00084 0.00081 2.04205 R17 2.79445 0.00028 -0.00033 -0.02756 -0.02790 2.76655 R18 2.05275 0.00129 -0.00002 0.00027 0.00026 2.05301 R19 2.31154 -0.00837 -0.00021 -0.01515 -0.01536 2.29618 R20 2.09170 0.00196 0.00012 0.01507 0.01519 2.10689 A1 2.08243 -0.00024 -0.00004 -0.00455 -0.00461 2.07782 A2 2.10803 0.00001 0.00004 0.00337 0.00342 2.11144 A3 2.09266 0.00023 0.00000 0.00117 0.00118 2.09384 A4 2.09926 -0.00097 0.00000 -0.00154 -0.00155 2.09771 A5 2.09641 0.00077 0.00002 0.00394 0.00396 2.10037 A6 2.08743 0.00020 -0.00003 -0.00243 -0.00245 2.08498 A7 2.13830 0.00042 0.00013 0.01201 0.01214 2.15044 A8 2.06911 0.00125 -0.00007 -0.00311 -0.00320 2.06591 A9 2.07539 -0.00167 -0.00006 -0.00912 -0.00920 2.06619 A10 2.01719 0.00139 -0.00021 -0.01553 -0.01574 2.00145 A11 2.09643 -0.00474 0.00013 0.01135 0.01143 2.10786 A12 2.16825 0.00334 0.00007 0.00350 0.00353 2.17178 A13 2.13375 -0.00154 0.00013 0.00949 0.00962 2.14337 A14 2.16018 -0.00186 -0.00004 -0.02021 -0.02027 2.13991 A15 1.98905 0.00340 -0.00009 0.01053 0.01041 1.99946 A16 2.09496 0.00095 -0.00002 -0.00011 -0.00013 2.09483 A17 2.11530 -0.00019 0.00010 0.01088 0.01098 2.12628 A18 2.07289 -0.00076 -0.00009 -0.01077 -0.01086 2.06203 A19 2.07299 -0.00033 -0.00042 -0.01584 -0.02240 2.05058 A20 2.03943 0.00984 -0.00031 0.00959 0.00314 2.04257 A21 2.14606 -0.00366 0.00010 0.04970 0.04365 2.18971 A22 2.19575 -0.00388 0.00037 0.03061 0.03097 2.22673 A23 2.03912 0.00302 -0.00018 -0.01021 -0.01040 2.02872 A24 2.04754 0.00090 -0.00019 -0.02055 -0.02075 2.02679 A25 2.09861 0.00194 0.00003 0.00717 0.00720 2.10581 A26 2.15386 -0.00214 0.00018 0.01155 0.01173 2.16559 A27 2.03035 0.00020 -0.00022 -0.01891 -0.01913 2.01122 A28 2.17032 0.00139 0.00030 0.03416 0.03446 2.20478 A29 2.01514 -0.00139 -0.00034 -0.03920 -0.03954 1.97560 A30 2.09767 0.00000 0.00004 0.00510 0.00513 2.10280 D1 0.00934 -0.00030 0.00007 0.00171 0.00179 0.01113 D2 -3.11850 -0.00033 0.00012 0.00491 0.00505 -3.11345 D3 3.13889 0.00006 -0.00000 0.00006 0.00007 3.13896 D4 0.01104 0.00003 0.00005 0.00326 0.00333 0.01438 D5 -0.01882 0.00038 -0.00009 -0.00317 -0.00325 -0.02207 D6 3.13086 0.00035 -0.00008 -0.00177 -0.00181 3.12905 D7 3.13471 0.00003 -0.00002 -0.00155 -0.00156 3.13315 D8 0.00121 -0.00001 -0.00001 -0.00015 -0.00013 0.00108 D9 0.01712 -0.00004 0.00008 0.00454 0.00462 0.02174 D10 -3.09422 0.00006 0.00020 0.01340 0.01363 -3.08059 D11 -3.13815 0.00000 0.00003 0.00140 0.00144 -3.13672 D12 0.03370 0.00010 0.00015 0.01026 0.01045 0.04414 D13 -0.03178 0.00020 -0.00018 -0.00834 -0.00849 -0.04027 D14 -3.12056 0.00028 0.00003 0.00514 0.00518 -3.11537 D15 3.07945 0.00015 -0.00031 -0.01713 -0.01740 3.06205 D16 -0.00932 0.00023 -0.00010 -0.00365 -0.00373 -0.01305 D17 0.02193 -0.00013 0.00016 0.00667 0.00679 0.02872 D18 3.14062 -0.00053 0.00003 -0.00429 -0.00424 3.13638 D19 3.10825 -0.00049 -0.00006 -0.00721 -0.00722 3.10103 D20 -0.05624 -0.00089 -0.00019 -0.01817 -0.01825 -0.07449 D21 -0.40422 -0.00062 -0.00063 -0.03358 -0.03428 -0.43850 D22 2.78097 -0.00174 -0.00039 -0.02851 -0.02895 2.75201 D23 2.79500 -0.00044 -0.00039 -0.01830 -0.01864 2.77636 D24 -0.30300 -0.00156 -0.00014 -0.01323 -0.01331 -0.31631 D25 0.00268 -0.00017 -0.00003 -0.00131 -0.00138 0.00130 D26 3.13638 -0.00014 -0.00005 -0.00258 -0.00266 3.13371 D27 -3.11808 0.00025 0.00008 0.00904 0.00921 -3.10887 D28 0.01561 0.00029 0.00007 0.00777 0.00793 0.02354 D29 -0.19014 -0.01364 0.00122 -0.10725 -0.10614 -0.29628 D30 2.72162 0.01264 -0.00046 0.09830 0.09789 2.81951 D31 2.93026 -0.01407 0.00111 -0.11736 -0.11630 2.81396 D32 -0.44116 0.01222 -0.00057 0.08819 0.08772 -0.35343 D33 3.11963 -0.00091 -0.00007 -0.01513 -0.01517 3.10446 D34 -0.05200 -0.00075 -0.00022 -0.02294 -0.02319 -0.07519 D35 -0.06575 0.00026 -0.00032 -0.01998 -0.02027 -0.08601 D36 3.04581 0.00041 -0.00047 -0.02780 -0.02829 3.01753 D37 -0.03696 0.00030 -0.00019 -0.00317 -0.00333 -0.04029 D38 3.11545 -0.00036 -0.00013 -0.00940 -0.00950 3.10595 D39 3.13260 0.00020 -0.00006 0.00363 0.00354 3.13615 D40 0.00183 -0.00046 0.00000 -0.00260 -0.00263 -0.00079 Item Value Threshold Converged? Maximum Force 0.078968 0.000450 NO RMS Force 0.009015 0.000300 NO Maximum Displacement 0.189765 0.001800 NO RMS Displacement 0.044821 0.001200 NO Predicted change in Energy=-8.377948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074749 -0.014875 -0.030410 2 6 0 0.059481 -0.033441 1.360055 3 6 0 1.247743 -0.027923 2.069130 4 6 0 2.510858 0.021593 1.454465 5 6 0 2.480105 0.014183 0.040254 6 6 0 1.292378 -0.004384 -0.689283 7 1 0 1.356580 -0.001426 -1.767262 8 7 0 3.696496 0.067334 -0.776843 9 8 0 4.788340 0.456399 -0.198970 10 8 0 3.598027 -0.289210 -1.949213 11 6 0 3.725537 -0.007739 2.249445 12 6 0 3.878596 0.378683 3.537230 13 6 0 5.171656 0.239839 4.209539 14 8 0 6.180667 -0.244253 3.736265 15 1 0 5.167424 0.629203 5.254249 16 1 0 3.093339 0.835214 4.133242 17 1 0 4.620791 -0.337377 1.741935 18 1 0 1.203076 -0.100837 3.148439 19 1 0 -0.882788 -0.068287 1.897628 20 1 0 -0.848895 -0.021386 -0.598973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390673 0.000000 3 C 2.405027 1.383757 0.000000 4 C 2.853211 2.453811 1.405605 0.000000 5 C 2.406570 2.757456 2.374201 1.414565 0.000000 6 C 1.384501 2.391791 2.758875 2.465973 1.394011 7 H 2.158686 3.385794 3.838027 3.422340 2.128301 8 N 3.698780 4.219522 3.755666 2.527166 1.466315 9 O 4.740090 5.003260 4.232573 2.847776 2.362357 10 O 4.021263 4.851596 4.662530 3.586581 2.302124 11 C 4.304189 3.772485 2.484428 1.451998 2.536160 12 C 5.229933 4.415379 3.040071 2.517167 3.783844 13 C 6.634796 5.859059 4.477739 3.836393 4.967727 14 O 7.177931 6.569607 5.211514 4.329525 5.236549 15 H 7.367348 6.457161 5.093201 4.675991 5.897939 16 H 5.212537 4.201122 2.900309 2.859565 4.219325 17 H 4.889961 4.587348 3.402980 2.159471 2.757145 18 H 3.374255 2.123833 1.082691 2.143556 3.362268 19 H 2.153383 1.085389 2.137803 3.423639 3.842615 20 H 1.084630 2.159417 3.393333 3.937816 3.390003 6 7 8 9 10 6 C 0.000000 7 H 1.079893 0.000000 8 N 2.406781 2.541823 0.000000 9 O 3.560124 3.800805 1.295157 0.000000 10 O 2.642834 2.267159 1.229338 2.244132 0.000000 11 C 3.815285 4.663253 3.027358 2.709190 4.210014 12 C 4.969776 5.885803 4.329125 3.846150 5.534063 13 C 6.253552 7.094728 5.202871 4.430438 6.378592 14 O 6.598362 7.322539 5.161040 4.232678 6.244734 15 H 7.123412 8.013853 6.233250 5.469110 7.429425 16 H 5.215854 6.207434 5.006233 4.667397 6.206069 17 H 4.135220 4.804414 2.713366 2.103632 3.830527 18 H 3.839972 4.919101 4.653307 4.936576 5.635364 19 H 3.380464 4.295422 5.304811 6.068996 5.909712 20 H 2.143243 2.495880 4.549735 5.671569 4.655104 11 12 13 14 15 11 C 0.000000 12 C 1.353196 0.000000 13 C 2.448372 1.463995 0.000000 14 O 2.879971 2.393156 1.215087 0.000000 15 H 3.393167 2.161480 1.114917 2.023329 0.000000 16 H 2.158457 1.086407 2.163260 3.294607 2.366628 17 H 1.080605 2.070430 2.593396 2.533621 3.683671 18 H 2.679490 2.745816 4.122090 5.014232 4.547907 19 H 4.622131 5.055576 6.488156 7.300955 6.954025 20 H 5.388794 6.294235 7.709544 8.261882 8.419001 16 17 18 19 20 16 H 0.000000 17 H 3.070249 0.000000 18 H 2.327902 3.703374 0.000000 19 H 4.650147 5.512352 2.432368 0.000000 20 H 6.218427 5.957950 4.273171 2.497271 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879425 -1.360971 0.002094 2 6 0 -1.871090 -2.317076 -0.053543 3 6 0 -0.543523 -1.927612 -0.079356 4 6 0 -0.134201 -0.583964 -0.026515 5 6 0 -1.191916 0.354804 0.004270 6 6 0 -2.534467 -0.020223 0.017581 7 1 0 -3.280905 0.759539 0.048740 8 7 0 -0.962638 1.801738 0.066651 9 8 0 0.213463 2.205606 0.428742 10 8 0 -1.898432 2.530161 -0.257327 11 6 0 1.273360 -0.233146 -0.089738 12 6 0 2.331656 -1.000295 0.260448 13 6 0 3.699652 -0.507452 0.090231 14 8 0 4.025649 0.559381 -0.391465 15 1 0 4.472941 -1.224772 0.451500 16 1 0 2.246976 -1.986158 0.708984 17 1 0 1.501065 0.771891 -0.414944 18 1 0 0.215301 -2.693209 -0.180680 19 1 0 -2.118447 -3.373167 -0.092988 20 1 0 -3.924161 -1.651858 0.020402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046329 0.5704474 0.3922683 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 723.6845223282 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= 3.74D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.000470 -0.000064 0.003691 Ang= -0.43 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) = -627.458486536 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 -0.003120715 -0.000539269 -0.003326913 2 6 -0.004415462 -0.000248012 0.001532808 3 6 0.001463220 -0.000355990 0.008273409 4 6 -0.008122706 -0.000211977 -0.004800433 5 6 0.003933522 0.004075984 -0.002395305 6 6 0.001015519 0.000166674 -0.000384813 7 1 -0.000790535 0.000044734 -0.001601171 8 7 0.043547093 0.009682493 0.026358005 9 8 -0.050455157 -0.016367404 -0.036082786 10 8 0.009963435 0.005491731 0.006231870 11 6 0.007999507 0.001845189 0.006107962 12 6 -0.006794659 -0.001150355 -0.009187592 13 6 0.002947733 0.003103612 0.010785412 14 8 0.002147543 -0.001978773 -0.003437672 15 1 0.001919516 -0.000754936 -0.000751415 16 1 -0.003285575 -0.000390010 -0.001497224 17 1 0.001983536 -0.003470638 0.001776442 18 1 0.001234717 0.000780889 0.002322580 19 1 -0.000501030 0.000168646 0.000270083 20 1 -0.000669502 0.000107412 -0.000193249 ------------------------------------------------------------------- Cartesian Forces: Max 0.050455157 RMS 0.011292197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063550905 RMS 0.007619848 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -5.59D-03 DEPred=-8.38D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.1213D-01 7.5531D-01 Trust test= 6.67D-01 RLast= 2.52D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00240 0.01245 Eigenvalues --- 0.01321 0.01689 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01776 0.01895 Eigenvalues --- 0.03118 0.10396 0.14379 0.15875 0.15996 Eigenvalues --- 0.15999 0.15999 0.16001 0.16057 0.19485 Eigenvalues --- 0.21536 0.21998 0.22024 0.22437 0.24071 Eigenvalues --- 0.24313 0.25032 0.26201 0.27713 0.28574 Eigenvalues --- 0.31440 0.34374 0.34574 0.34791 0.34813 Eigenvalues --- 0.34813 0.34814 0.34826 0.36381 0.38203 Eigenvalues --- 0.40503 0.41703 0.41790 0.42250 0.49119 Eigenvalues --- 0.58130 0.67209 0.76254 0.87064 RFO step: Lambda=-1.60084766D-02 EMin= 2.30202373D-03 Quartic linear search produced a step of 0.16290. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.08866027 RMS(Int)= 0.00338176 Iteration 2 RMS(Cart)= 0.00433380 RMS(Int)= 0.00043298 Iteration 3 RMS(Cart)= 0.00002144 RMS(Int)= 0.00043264 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.00547 -0.00100 0.01749 0.01653 2.64452 R2 2.61633 0.00528 -0.00082 0.01904 0.01825 2.63458 R3 2.04965 0.00067 -0.00015 0.00291 0.00275 2.05241 R4 2.61492 0.00511 -0.00186 0.01502 0.01317 2.62809 R5 2.05109 0.00056 -0.00016 0.00235 0.00219 2.05327 R6 2.65621 0.00399 -0.00027 0.01246 0.01216 2.66836 R7 2.04599 0.00221 0.00004 0.00926 0.00930 2.05529 R8 2.67314 0.00586 -0.00158 0.00987 0.00824 2.68138 R9 2.74388 0.00792 -0.00804 0.02195 0.01391 2.75779 R10 2.63430 0.00404 -0.00087 0.01324 0.01235 2.64665 R11 2.77093 0.00444 -0.00085 0.02734 0.02649 2.79742 R12 2.04070 0.00155 -0.00079 0.00456 0.00377 2.04447 R13 2.44749 -0.06355 -0.00777 -0.14982 -0.15759 2.28990 R14 2.32311 -0.00833 0.00069 -0.00764 -0.00694 2.31617 R15 2.55717 -0.00457 0.00200 -0.00674 -0.00474 2.55243 R16 2.04205 0.00187 0.00013 0.00816 0.00829 2.05034 R17 2.76655 0.00919 -0.00454 0.03897 0.03442 2.80097 R18 2.05301 0.00139 0.00004 0.00607 0.00611 2.05913 R19 2.29618 0.00391 -0.00250 0.00038 -0.00212 2.29406 R20 2.10689 -0.00098 0.00247 -0.00112 0.00136 2.10825 A1 2.07782 0.00101 -0.00075 0.00489 0.00399 2.08181 A2 2.11144 -0.00069 0.00056 -0.00542 -0.00489 2.10656 A3 2.09384 -0.00031 0.00019 0.00079 0.00095 2.09479 A4 2.09771 -0.00079 -0.00025 -0.00490 -0.00526 2.09245 A5 2.10037 0.00039 0.00065 0.00214 0.00283 2.10321 A6 2.08498 0.00041 -0.00040 0.00281 0.00247 2.08744 A7 2.15044 -0.00199 0.00198 -0.01086 -0.00907 2.14137 A8 2.06591 0.00236 -0.00052 0.01708 0.01664 2.08255 A9 2.06619 -0.00038 -0.00150 -0.00594 -0.00735 2.05884 A10 2.00145 0.00449 -0.00256 0.02716 0.02432 2.02577 A11 2.10786 -0.00944 0.00186 -0.04337 -0.04143 2.06643 A12 2.17178 0.00495 0.00057 0.01718 0.01786 2.18964 A13 2.14337 -0.00407 0.00157 -0.02251 -0.02115 2.12223 A14 2.13991 0.00300 -0.00330 0.00057 -0.00263 2.13727 A15 1.99946 0.00107 0.00170 0.02206 0.02386 2.02332 A16 2.09483 0.00138 -0.00002 0.00782 0.00765 2.10248 A17 2.12628 -0.00160 0.00179 -0.01124 -0.00940 2.11688 A18 2.06203 0.00021 -0.00177 0.00335 0.00163 2.06366 A19 2.05058 0.00528 -0.00365 0.01381 0.00813 2.05872 A20 2.04257 0.00889 0.00051 0.03147 0.02996 2.07252 A21 2.18971 -0.01402 0.00711 -0.04413 -0.03905 2.15066 A22 2.22673 -0.00930 0.00505 -0.05926 -0.05500 2.17173 A23 2.02872 0.00676 -0.00169 0.04791 0.04542 2.07415 A24 2.02679 0.00260 -0.00338 0.01434 0.01019 2.03698 A25 2.10581 0.00137 0.00117 0.00910 0.01020 2.11601 A26 2.16559 -0.00401 0.00191 -0.03685 -0.03501 2.13057 A27 2.01122 0.00266 -0.00312 0.02845 0.02528 2.03650 A28 2.20478 -0.00482 0.00561 -0.02444 -0.01883 2.18595 A29 1.97560 0.00448 -0.00644 0.02755 0.02111 1.99671 A30 2.10280 0.00034 0.00083 -0.00312 -0.00229 2.10051 D1 0.01113 -0.00046 0.00029 -0.02134 -0.02099 -0.00986 D2 -3.11345 -0.00053 0.00082 -0.02471 -0.02363 -3.13708 D3 3.13896 0.00005 0.00001 0.00001 -0.00014 3.13882 D4 0.01438 -0.00002 0.00054 -0.00336 -0.00278 0.01159 D5 -0.02207 0.00029 -0.00053 0.01460 0.01387 -0.00820 D6 3.12905 0.00054 -0.00030 0.02458 0.02406 -3.13007 D7 3.13315 -0.00021 -0.00025 -0.00648 -0.00679 3.12636 D8 0.00108 0.00004 -0.00002 0.00349 0.00340 0.00448 D9 0.02174 -0.00019 0.00075 -0.00918 -0.00807 0.01367 D10 -3.08059 -0.00017 0.00222 -0.01754 -0.01500 -3.09559 D11 -3.13672 -0.00013 0.00023 -0.00585 -0.00545 3.14102 D12 0.04414 -0.00010 0.00170 -0.01421 -0.01238 0.03177 D13 -0.04027 0.00079 -0.00138 0.04219 0.04106 0.00078 D14 -3.11537 0.00047 0.00084 0.02602 0.02718 -3.08819 D15 3.06205 0.00082 -0.00283 0.05104 0.04841 3.11045 D16 -0.01305 0.00050 -0.00061 0.03488 0.03453 0.02148 D17 0.02872 -0.00095 0.00111 -0.04890 -0.04789 -0.01918 D18 3.13638 -0.00105 -0.00069 -0.04356 -0.04451 3.09187 D19 3.10103 -0.00124 -0.00118 -0.03466 -0.03545 3.06559 D20 -0.07449 -0.00135 -0.00297 -0.02932 -0.03206 -0.10655 D21 -0.43850 -0.00006 -0.00558 0.00593 0.00064 -0.43786 D22 2.75201 -0.00169 -0.00472 -0.07201 -0.07711 2.67491 D23 2.77636 -0.00031 -0.00304 -0.01194 -0.01460 2.76176 D24 -0.31631 -0.00195 -0.00217 -0.08989 -0.09235 -0.40866 D25 0.00130 0.00048 -0.00023 0.02243 0.02202 0.02332 D26 3.13371 0.00023 -0.00043 0.01273 0.01208 -3.13740 D27 -3.10887 0.00053 0.00150 0.01779 0.01926 -3.08961 D28 0.02354 0.00028 0.00129 0.00809 0.00931 0.03285 D29 -0.29628 -0.00424 -0.01729 -0.11459 -0.13179 -0.42807 D30 2.81951 0.00161 0.01595 -0.06929 -0.05335 2.76616 D31 2.81396 -0.00444 -0.01895 -0.11042 -0.12936 2.68460 D32 -0.35343 0.00142 0.01429 -0.06513 -0.05093 -0.40436 D33 3.10446 -0.00072 -0.00247 -0.01882 -0.02075 3.08370 D34 -0.07519 -0.00033 -0.00378 0.00498 0.00137 -0.07382 D35 -0.08601 0.00101 -0.00330 0.05986 0.05639 -0.02962 D36 3.01753 0.00140 -0.00461 0.08366 0.07852 3.09604 D37 -0.04029 0.00008 -0.00054 0.00813 0.00778 -0.03251 D38 3.10595 0.00002 -0.00155 0.01068 0.00933 3.11529 D39 3.13615 -0.00014 0.00058 -0.01233 -0.01195 3.12419 D40 -0.00079 -0.00020 -0.00043 -0.00978 -0.01040 -0.01120 Item Value Threshold Converged? Maximum Force 0.063551 0.000450 NO RMS Force 0.007620 0.000300 NO Maximum Displacement 0.305222 0.001800 NO RMS Displacement 0.088898 0.001200 NO Predicted change in Energy=-8.977672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073208 -0.035745 0.007796 2 6 0 0.091949 -0.020278 1.407007 3 6 0 1.306843 -0.003405 2.083669 4 6 0 2.551204 0.015222 1.416535 5 6 0 2.498538 0.016865 -0.001413 6 6 0 1.279831 -0.022002 -0.690454 7 1 0 1.303120 -0.022640 -1.772091 8 7 0 3.714753 0.097472 -0.841476 9 8 0 4.704823 0.604209 -0.360486 10 8 0 3.657773 -0.296911 -2.000556 11 6 0 3.769444 -0.036508 2.218375 12 6 0 3.856643 0.373744 3.502293 13 6 0 5.112925 0.222030 4.274101 14 8 0 6.131666 -0.292299 3.860166 15 1 0 5.066147 0.622821 5.314208 16 1 0 3.019362 0.843370 4.017784 17 1 0 4.668958 -0.453171 1.777378 18 1 0 1.311467 -0.035078 3.170811 19 1 0 -0.836504 -0.034784 1.971228 20 1 0 -0.867987 -0.051602 -0.533949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399422 0.000000 3 C 2.414985 1.390728 0.000000 4 C 2.850896 2.459530 1.412038 0.000000 5 C 2.425919 2.788673 2.401691 1.418926 0.000000 6 C 1.394160 2.410478 2.774317 2.461133 1.400548 7 H 2.163528 3.402000 3.855810 3.424395 2.136793 8 N 3.741639 4.265472 3.790078 2.541501 1.480332 9 O 4.690099 4.979219 4.229582 2.853556 2.311189 10 O 4.117134 4.939950 4.721643 3.605334 2.332135 11 C 4.306835 3.765973 2.466505 1.459361 2.558419 12 C 5.166583 4.326477 2.942145 2.486583 3.774621 13 C 6.608068 5.786980 4.397166 3.843288 5.015688 14 O 7.184114 6.524582 5.149594 4.345758 5.311026 15 H 7.315816 6.357864 4.996089 4.678244 5.934275 16 H 5.052987 4.016440 2.718557 2.769747 4.136220 17 H 4.942327 4.612330 3.405866 2.198746 2.845304 18 H 3.396756 2.144399 1.087613 2.148712 3.387454 19 H 2.163941 1.086546 2.146524 3.433184 3.875111 20 H 1.086087 2.165587 3.403547 3.936968 3.409072 6 7 8 9 10 6 C 0.000000 7 H 1.081888 0.000000 8 N 2.442525 2.587749 0.000000 9 O 3.497368 3.735926 1.211763 0.000000 10 O 2.728837 2.381557 1.225663 2.144331 0.000000 11 C 3.828795 4.691137 3.063272 2.817087 4.228434 12 C 4.937175 5.873391 4.354858 3.961513 5.547132 13 C 6.276859 7.150588 5.304670 4.668191 6.462049 14 O 6.657440 7.423604 5.300833 4.544614 6.361464 15 H 7.127969 8.049386 6.324136 5.686216 7.505677 16 H 5.093362 6.100665 4.965113 4.697577 6.158589 17 H 4.214532 4.910494 2.841147 2.385331 3.914039 18 H 3.861416 4.942925 4.678868 4.938989 5.684782 19 H 3.400527 4.311679 5.351892 6.045784 6.003524 20 H 2.153716 2.499508 4.595466 5.613945 4.763782 11 12 13 14 15 11 C 0.000000 12 C 1.350687 0.000000 13 C 2.469370 1.482210 0.000000 14 O 2.888079 2.397377 1.213965 0.000000 15 H 3.420575 2.192709 1.115636 2.021636 0.000000 16 H 2.138851 1.089642 2.198811 3.316779 2.432835 17 H 1.084993 2.078214 2.624238 2.550176 3.718155 18 H 2.636056 2.599027 3.966666 4.876033 4.373168 19 H 4.612575 4.953452 6.384738 7.224251 6.815368 20 H 5.392706 6.228507 7.678771 8.268091 8.358811 16 17 18 19 20 16 H 0.000000 17 H 3.069463 0.000000 18 H 2.099033 3.659126 0.000000 19 H 4.452780 5.524739 2.460240 0.000000 20 H 6.052332 6.013423 4.298318 2.505431 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776653 -1.529723 -0.027563 2 6 0 -1.694307 -2.416791 -0.032049 3 6 0 -0.394039 -1.923521 -0.042600 4 6 0 -0.102343 -0.541974 -0.032934 5 6 0 -1.220521 0.331257 -0.010577 6 6 0 -2.533156 -0.157004 -0.021786 7 1 0 -3.345285 0.557646 -0.007558 8 7 0 -1.077936 1.802822 0.063902 9 8 0 -0.062182 2.251288 0.549178 10 8 0 -2.008957 2.505102 -0.313262 11 6 0 1.294413 -0.126941 -0.113883 12 6 0 2.340682 -0.886500 0.276946 13 6 0 3.736950 -0.423246 0.095896 14 8 0 4.066156 0.621440 -0.427520 15 1 0 4.510296 -1.128220 0.482668 16 1 0 2.205105 -1.857930 0.751565 17 1 0 1.528110 0.844209 -0.537514 18 1 0 0.439624 -2.620440 -0.089621 19 1 0 -1.861145 -3.490415 -0.040803 20 1 0 -3.797446 -1.900582 -0.021927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1686765 0.5668282 0.3885695 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 722.2307909772 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999741 0.001437 0.002491 -0.022575 Ang= 2.61 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) = -627.463056803 A.U. after 14 cycles NFock= 14 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 0.002911906 0.000776068 0.001341053 2 6 0.001407333 0.000172271 -0.002403109 3 6 -0.000465116 -0.000573781 -0.000024261 4 6 -0.006227635 0.000964678 -0.004646158 5 6 -0.007402634 -0.003260285 0.001022300 6 6 0.002565613 0.000464257 0.002086933 7 1 0.000065201 -0.000467067 -0.001065986 8 7 -0.014084900 -0.001989987 -0.004765529 9 8 0.021774539 0.010613556 0.018062883 10 8 -0.008707938 -0.006692387 -0.006943571 11 6 0.005748167 0.000017332 0.003992038 12 6 0.002493668 -0.000575888 -0.001177193 13 6 -0.005771396 0.003331181 0.004475206 14 8 0.003191354 -0.002198103 -0.003014516 15 1 0.000089317 -0.000613450 -0.002125237 16 1 0.002212245 0.000334458 -0.000465904 17 1 0.000320621 0.000927500 -0.001158110 18 1 -0.000895946 -0.000986472 -0.002665095 19 1 0.000161970 -0.000010274 -0.000474625 20 1 0.000613630 -0.000233609 -0.000051120 ------------------------------------------------------------------- Cartesian Forces: Max 0.021774539 RMS 0.005218350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029399091 RMS 0.004546342 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 6 7 DE= -4.57D-03 DEPred=-8.98D-03 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 3.5676D-01 1.0540D+00 Trust test= 5.09D-01 RLast= 3.51D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00251 0.01259 Eigenvalues --- 0.01313 0.01717 0.01751 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01827 0.01843 Eigenvalues --- 0.03139 0.09330 0.14609 0.15951 0.15997 Eigenvalues --- 0.15998 0.16000 0.16006 0.16054 0.19679 Eigenvalues --- 0.21984 0.22001 0.22182 0.22591 0.24192 Eigenvalues --- 0.24660 0.25287 0.25474 0.28359 0.29218 Eigenvalues --- 0.30465 0.34404 0.34603 0.34798 0.34807 Eigenvalues --- 0.34813 0.34813 0.34834 0.36225 0.38008 Eigenvalues --- 0.39919 0.41254 0.41736 0.41792 0.51709 Eigenvalues --- 0.55539 0.66153 0.76584 0.87774 RFO step: Lambda=-2.71497457D-03 EMin= 2.30896677D-03 Quartic linear search produced a step of -0.30074. Iteration 1 RMS(Cart)= 0.13204187 RMS(Int)= 0.01134939 Iteration 2 RMS(Cart)= 0.02472560 RMS(Int)= 0.00031229 Iteration 3 RMS(Cart)= 0.00044025 RMS(Int)= 0.00008092 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64452 -0.00193 -0.00497 0.00284 -0.00216 2.64237 R2 2.63458 -0.00402 -0.00549 -0.00071 -0.00621 2.62837 R3 2.05241 -0.00050 -0.00083 -0.00013 -0.00096 2.05145 R4 2.62809 -0.00027 -0.00396 0.00529 0.00132 2.62941 R5 2.05327 -0.00038 -0.00066 -0.00003 -0.00069 2.05258 R6 2.66836 -0.00123 -0.00366 0.00151 -0.00214 2.66622 R7 2.05529 -0.00264 -0.00280 -0.00283 -0.00563 2.04966 R8 2.68138 -0.00769 -0.00248 -0.01160 -0.01406 2.66732 R9 2.75779 0.00716 -0.00418 0.02555 0.02137 2.77916 R10 2.64665 -0.00619 -0.00372 -0.00638 -0.01008 2.63657 R11 2.79742 -0.00434 -0.00797 -0.00545 -0.01341 2.78401 R12 2.04447 0.00107 -0.00113 0.00345 0.00232 2.04679 R13 2.28990 0.02940 0.04739 -0.00039 0.04700 2.33690 R14 2.31617 0.00912 0.00209 0.00576 0.00785 2.32402 R15 2.55243 -0.00197 0.00143 -0.00607 -0.00464 2.54779 R16 2.05034 0.00038 -0.00249 0.00354 0.00104 2.05138 R17 2.80097 -0.00251 -0.01035 0.00589 -0.00446 2.79651 R18 2.05913 -0.00178 -0.00184 -0.00208 -0.00392 2.05520 R19 2.29406 0.00464 0.00064 0.00702 0.00766 2.30172 R20 2.10825 -0.00221 -0.00041 -0.00570 -0.00611 2.10213 A1 2.08181 -0.00006 -0.00120 0.00191 0.00074 2.08255 A2 2.10656 0.00039 0.00147 -0.00017 0.00130 2.10786 A3 2.09479 -0.00033 -0.00029 -0.00174 -0.00202 2.09278 A4 2.09245 0.00081 0.00158 0.00275 0.00434 2.09679 A5 2.10321 -0.00074 -0.00085 -0.00287 -0.00373 2.09948 A6 2.08744 -0.00007 -0.00074 0.00008 -0.00067 2.08678 A7 2.14137 -0.00216 0.00273 -0.00992 -0.00715 2.13422 A8 2.08255 0.00016 -0.00500 0.00393 -0.00110 2.08145 A9 2.05884 0.00200 0.00221 0.00589 0.00807 2.06691 A10 2.02577 -0.00178 -0.00732 0.00328 -0.00394 2.02183 A11 2.06643 0.01153 0.01246 0.02408 0.03649 2.10292 A12 2.18964 -0.00976 -0.00537 -0.02749 -0.03290 2.15674 A13 2.12223 0.00578 0.00636 0.00956 0.01601 2.13823 A14 2.13727 -0.00729 0.00079 -0.02386 -0.02311 2.11416 A15 2.02332 0.00151 -0.00717 0.01419 0.00697 2.03028 A16 2.10248 -0.00257 -0.00230 -0.00781 -0.01005 2.09243 A17 2.11688 0.00132 0.00283 0.00181 0.00461 2.12149 A18 2.06366 0.00125 -0.00049 0.00600 0.00549 2.06915 A19 2.05872 -0.00255 -0.00245 -0.00689 -0.00909 2.04963 A20 2.07252 -0.00917 -0.00901 -0.01084 -0.01960 2.05292 A21 2.15066 0.01190 0.01174 0.01736 0.02935 2.18001 A22 2.17173 0.00613 0.01654 0.00361 0.02036 2.19208 A23 2.07415 -0.00377 -0.01366 -0.00128 -0.01474 2.05941 A24 2.03698 -0.00233 -0.00306 -0.00248 -0.00534 2.03164 A25 2.11601 -0.00153 -0.00307 -0.00269 -0.00576 2.11026 A26 2.13057 0.00167 0.01053 -0.00362 0.00691 2.13749 A27 2.03650 -0.00015 -0.00760 0.00625 -0.00135 2.03515 A28 2.18595 -0.00242 0.00566 -0.01516 -0.00964 2.17631 A29 1.99671 0.00114 -0.00635 0.01226 0.00577 2.00248 A30 2.10051 0.00128 0.00069 0.00307 0.00361 2.10412 D1 -0.00986 0.00025 0.00631 -0.00621 0.00007 -0.00979 D2 -3.13708 0.00039 0.00711 -0.00288 0.00416 -3.13292 D3 3.13882 -0.00019 0.00004 -0.00649 -0.00641 3.13241 D4 0.01159 -0.00004 0.00084 -0.00315 -0.00231 0.00928 D5 -0.00820 -0.00022 -0.00417 0.00069 -0.00341 -0.01161 D6 -3.13007 -0.00044 -0.00724 0.00027 -0.00686 -3.13694 D7 3.12636 0.00021 0.00204 0.00097 0.00302 3.12938 D8 0.00448 -0.00001 -0.00102 0.00055 -0.00044 0.00405 D9 0.01367 0.00021 0.00243 0.00214 0.00448 0.01815 D10 -3.09559 0.00042 0.00451 0.00577 0.01023 -3.08536 D11 3.14102 0.00006 0.00164 -0.00120 0.00039 3.14141 D12 0.03177 0.00027 0.00372 0.00244 0.00614 0.03790 D13 0.00078 -0.00065 -0.01235 0.00712 -0.00530 -0.00452 D14 -3.08819 -0.00010 -0.00817 0.01062 0.00250 -3.08569 D15 3.11045 -0.00089 -0.01456 0.00350 -0.01116 3.09930 D16 0.02148 -0.00034 -0.01038 0.00700 -0.00335 0.01812 D17 -0.01918 0.00057 0.01440 -0.01285 0.00158 -0.01760 D18 3.09187 0.00050 0.01338 -0.01671 -0.00326 3.08862 D19 3.06559 0.00073 0.01066 -0.01478 -0.00409 3.06150 D20 -0.10655 0.00065 0.00964 -0.01864 -0.00892 -0.11547 D21 -0.43786 -0.00163 -0.00019 -0.24849 -0.24878 -0.68664 D22 2.67491 -0.00015 0.02319 -0.25513 -0.23186 2.44304 D23 2.76176 -0.00137 0.00439 -0.24586 -0.24154 2.52022 D24 -0.40866 0.00010 0.02777 -0.25249 -0.22462 -0.63328 D25 0.02332 -0.00015 -0.00662 0.00924 0.00269 0.02601 D26 -3.13740 0.00006 -0.00363 0.00961 0.00603 -3.13136 D27 -3.08961 0.00007 -0.00579 0.01349 0.00782 -3.08180 D28 0.03285 0.00029 -0.00280 0.01387 0.01117 0.04402 D29 -0.42807 0.00275 0.03963 -0.16894 -0.12934 -0.55741 D30 2.76616 -0.00147 0.01605 -0.16179 -0.14576 2.62039 D31 2.68460 0.00276 0.03890 -0.17263 -0.13370 2.55090 D32 -0.40436 -0.00147 0.01532 -0.16548 -0.15013 -0.55448 D33 3.08370 0.00043 0.00624 -0.00114 0.00497 3.08867 D34 -0.07382 -0.00011 -0.00041 -0.00558 -0.00604 -0.07986 D35 -0.02962 -0.00099 -0.01696 0.00535 -0.01156 -0.04118 D36 3.09604 -0.00152 -0.02361 0.00092 -0.02257 3.07347 D37 -0.03251 -0.00020 -0.00234 -0.00084 -0.00323 -0.03574 D38 3.11529 -0.00042 -0.00281 -0.03228 -0.03513 3.08016 D39 3.12419 0.00029 0.00359 0.00344 0.00708 3.13127 D40 -0.01120 0.00008 0.00313 -0.02800 -0.02483 -0.03602 Item Value Threshold Converged? Maximum Force 0.029399 0.000450 NO RMS Force 0.004546 0.000300 NO Maximum Displacement 0.497673 0.001800 NO RMS Displacement 0.152647 0.001200 NO Predicted change in Energy=-2.377434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063984 -0.025800 -0.032135 2 6 0 0.037241 -0.076766 1.364961 3 6 0 1.226947 -0.091455 2.086382 4 6 0 2.489405 -0.034827 1.458973 5 6 0 2.473370 0.032210 0.049169 6 6 0 1.289247 0.021748 -0.688644 7 1 0 1.352023 0.066279 -1.769022 8 7 0 3.722226 0.162260 -0.721457 9 8 0 4.651534 0.788869 -0.198947 10 8 0 3.749357 -0.325788 -1.849962 11 6 0 3.722865 -0.123466 2.254953 12 6 0 3.923466 0.451030 3.458050 13 6 0 5.185825 0.239039 4.200655 14 8 0 6.100531 -0.471791 3.824363 15 1 0 5.267410 0.809330 5.152259 16 1 0 3.189952 1.106727 3.921535 17 1 0 4.546307 -0.707170 1.855403 18 1 0 1.190862 -0.184222 3.166439 19 1 0 -0.910583 -0.122431 1.893479 20 1 0 -0.857804 -0.022465 -0.605530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398282 0.000000 3 C 2.417625 1.391425 0.000000 4 C 2.847131 2.454324 1.410905 0.000000 5 C 2.411455 2.770904 2.391464 1.411487 0.000000 6 C 1.390875 2.407181 2.778033 2.460861 1.395215 7 H 2.164324 3.401612 3.860656 3.424005 2.136445 8 N 3.727367 4.241390 3.764937 2.512561 1.473235 9 O 4.662309 4.948417 4.210166 2.846396 2.319158 10 O 4.120250 4.917067 4.681055 3.552631 2.315816 11 C 4.315984 3.791845 2.501809 1.470668 2.539873 12 C 5.225357 4.445485 3.073594 2.507767 3.728090 13 C 6.649805 5.886324 4.500233 3.855192 4.963369 14 O 7.177144 6.555013 5.188165 4.338922 5.259506 15 H 7.392633 6.517933 5.151345 4.697901 5.869591 16 H 5.165830 4.228039 2.942247 2.803235 4.082070 17 H 4.911037 4.579260 3.383875 2.200010 2.847144 18 H 3.394971 2.141894 1.084634 2.150343 3.377727 19 H 2.160350 1.086180 2.146440 3.428760 3.857011 20 H 1.085581 2.164922 3.405486 3.932701 3.395341 6 7 8 9 10 6 C 0.000000 7 H 1.083115 0.000000 8 N 2.437254 2.593158 0.000000 9 O 3.483281 3.724788 1.236635 0.000000 10 O 2.742550 2.430530 1.229818 2.186832 0.000000 11 C 3.822087 4.674320 2.990093 2.777842 4.109984 12 C 4.931375 5.838033 4.194301 3.744041 5.367379 13 C 6.255860 7.096825 5.135680 4.465902 6.244393 14 O 6.615079 7.356888 5.169414 4.458237 6.143884 15 H 7.110711 7.986645 6.107931 5.386568 7.254245 16 H 5.103294 6.069839 4.767883 4.383563 5.972873 17 H 4.196657 4.892660 2.841694 2.543532 3.809240 18 H 3.861835 4.944441 4.652267 4.924325 5.632958 19 H 3.395203 4.309166 5.327463 6.012142 5.980782 20 H 2.149115 2.498985 4.585220 5.583581 4.781898 11 12 13 14 15 11 C 0.000000 12 C 1.348232 0.000000 13 C 2.461183 1.479849 0.000000 14 O 2.870135 2.392780 1.218016 0.000000 15 H 3.413225 2.192010 1.112402 2.024517 0.000000 16 H 2.138894 1.087566 2.194152 3.312497 2.432891 17 H 1.085545 2.073123 2.608545 2.519489 3.699868 18 H 2.691753 2.820586 4.148311 4.961896 4.642076 19 H 4.647527 5.113196 6.528393 7.280528 7.046660 20 H 5.401397 6.292648 7.726141 8.261010 8.447618 16 17 18 19 20 16 H 0.000000 17 H 3.065750 0.000000 18 H 2.496614 3.640234 0.000000 19 H 4.736901 5.488262 2.457706 0.000000 20 H 6.176870 5.977410 4.295457 2.501564 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907696 -1.328778 -0.009789 2 6 0 -1.910658 -2.308215 -0.052317 3 6 0 -0.569721 -1.938829 -0.091148 4 6 0 -0.158899 -0.589260 -0.067926 5 6 0 -1.194341 0.368139 -0.008390 6 6 0 -2.543674 0.013534 0.005074 7 1 0 -3.285734 0.801643 0.042081 8 7 0 -0.896110 1.807665 0.087756 9 8 0 0.129287 2.137776 0.695090 10 8 0 -1.704130 2.591687 -0.407082 11 6 0 1.265384 -0.240799 -0.181305 12 6 0 2.284992 -0.908650 0.394980 13 6 0 3.688789 -0.505141 0.157303 14 8 0 4.034214 0.403119 -0.577072 15 1 0 4.443772 -1.086982 0.730800 16 1 0 2.126653 -1.746200 1.070434 17 1 0 1.532813 0.619756 -0.786561 18 1 0 0.189835 -2.708331 -0.177010 19 1 0 -2.177335 -3.360954 -0.072580 20 1 0 -3.957254 -1.605241 0.012173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1872411 0.5698428 0.3976903 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 723.5565252411 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999529 0.001313 -0.000579 0.030646 Ang= 3.52 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) = -627.463987090 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154792 0.000322979 0.001973679 2 6 0.000183126 -0.000054675 -0.002576382 3 6 0.003390220 0.000018241 0.001132065 4 6 -0.003429935 0.001456328 -0.000727832 5 6 -0.001656394 -0.001652902 0.000488628 6 6 0.002033439 -0.000070662 -0.000533540 7 1 -0.000115156 -0.000198992 -0.000344142 8 7 0.003912445 0.004747501 0.002844078 9 8 -0.004334258 -0.005561488 -0.001505106 10 8 -0.000330915 0.000354332 0.000688780 11 6 0.000490620 0.002611359 0.001253205 12 6 -0.001400609 -0.002514874 -0.000487263 13 6 0.001919420 0.002549997 -0.001689413 14 8 -0.001511319 -0.000355433 0.000907154 15 1 -0.000236473 -0.001370766 -0.000141220 16 1 -0.001332686 -0.000215278 -0.000685839 17 1 0.001204174 -0.000090087 -0.001355526 18 1 0.000947860 -0.000023020 0.000751773 19 1 0.000078292 0.000027420 -0.000110961 20 1 0.000033357 0.000020021 0.000117863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005561488 RMS 0.001776207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006710962 RMS 0.001453015 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= -9.30D-04 DEPred=-2.38D-03 R= 3.91D-01 Trust test= 3.91D-01 RLast= 5.62D-01 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00236 0.00237 0.00510 0.01269 Eigenvalues --- 0.01323 0.01738 0.01757 0.01763 0.01765 Eigenvalues --- 0.01765 0.01767 0.01774 0.01849 0.01859 Eigenvalues --- 0.03158 0.09332 0.14465 0.15985 0.15992 Eigenvalues --- 0.15998 0.16000 0.16025 0.16095 0.19517 Eigenvalues --- 0.21434 0.21995 0.22008 0.22387 0.23710 Eigenvalues --- 0.24521 0.25028 0.25435 0.28078 0.28678 Eigenvalues --- 0.30599 0.34366 0.34500 0.34764 0.34807 Eigenvalues --- 0.34813 0.34814 0.34826 0.36193 0.37897 Eigenvalues --- 0.39877 0.41252 0.41644 0.41782 0.51420 Eigenvalues --- 0.52704 0.67157 0.76641 0.84894 RFO step: Lambda=-2.41564485D-03 EMin= 2.24341118D-03 Quartic linear search produced a step of -0.36837. Iteration 1 RMS(Cart)= 0.10297746 RMS(Int)= 0.00915147 Iteration 2 RMS(Cart)= 0.01059251 RMS(Int)= 0.00255904 Iteration 3 RMS(Cart)= 0.00009204 RMS(Int)= 0.00255797 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00255797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64237 -0.00082 0.00079 -0.00746 -0.00665 2.63571 R2 2.62837 0.00040 0.00229 -0.01033 -0.00803 2.62034 R3 2.05145 -0.00009 0.00035 -0.00161 -0.00126 2.05019 R4 2.62941 0.00077 -0.00049 -0.00122 -0.00171 2.62770 R5 2.05258 -0.00012 0.00025 -0.00132 -0.00106 2.05152 R6 2.66622 -0.00409 0.00079 -0.01098 -0.01020 2.65603 R7 2.04966 0.00072 0.00207 -0.00435 -0.00227 2.04739 R8 2.66732 -0.00301 0.00518 -0.01053 -0.00537 2.66196 R9 2.77916 -0.00195 -0.00787 0.01633 0.00845 2.78761 R10 2.63657 -0.00201 0.00371 -0.01508 -0.01137 2.62520 R11 2.78401 -0.00174 0.00494 -0.01840 -0.01346 2.77055 R12 2.04679 0.00033 -0.00085 0.00293 0.00207 2.04887 R13 2.33690 -0.00671 -0.01731 0.02464 0.00732 2.34423 R14 2.32402 -0.00078 -0.00289 -0.00075 -0.00364 2.32038 R15 2.54779 -0.00306 0.00171 -0.00282 -0.00111 2.54668 R16 2.05138 0.00146 -0.00038 0.00071 0.00033 2.05171 R17 2.79651 -0.00043 0.00164 -0.00754 -0.00590 2.79061 R18 2.05520 0.00048 0.00145 -0.00262 -0.00118 2.05402 R19 2.30172 -0.00121 -0.00282 -0.00007 -0.00289 2.29883 R20 2.10213 -0.00084 0.00225 -0.00781 -0.00556 2.09658 A1 2.08255 0.00035 -0.00027 0.00239 0.00209 2.08464 A2 2.10786 -0.00026 -0.00048 0.00023 -0.00027 2.10759 A3 2.09278 -0.00009 0.00074 -0.00260 -0.00188 2.09090 A4 2.09679 0.00039 -0.00160 0.00590 0.00429 2.10107 A5 2.09948 -0.00026 0.00137 -0.00502 -0.00364 2.09584 A6 2.08678 -0.00013 0.00025 -0.00085 -0.00060 2.08618 A7 2.13422 -0.00200 0.00263 -0.00971 -0.00712 2.12710 A8 2.08145 0.00201 0.00040 0.00514 0.00556 2.08700 A9 2.06691 0.00000 -0.00297 0.00474 0.00178 2.06869 A10 2.02183 0.00214 0.00145 -0.00151 -0.00011 2.02172 A11 2.10292 -0.00107 -0.01344 0.01403 0.00061 2.10353 A12 2.15674 -0.00106 0.01212 -0.01257 -0.00042 2.15631 A13 2.13823 0.00104 -0.00590 0.01450 0.00856 2.14679 A14 2.11416 -0.00315 0.00851 -0.00386 0.00467 2.11884 A15 2.03028 0.00212 -0.00257 -0.01054 -0.01309 2.01720 A16 2.09243 -0.00192 0.00370 -0.01141 -0.00774 2.08469 A17 2.12149 0.00082 -0.00170 0.00362 0.00191 2.12341 A18 2.06915 0.00110 -0.00202 0.00795 0.00592 2.07508 A19 2.04963 -0.00026 0.00335 0.00885 0.01218 2.06181 A20 2.05292 -0.00015 0.00722 -0.02536 -0.01815 2.03477 A21 2.18001 0.00050 -0.01081 0.01717 0.00635 2.18636 A22 2.19208 -0.00345 -0.00750 0.00259 -0.00489 2.18719 A23 2.05941 0.00126 0.00543 -0.00728 -0.00184 2.05757 A24 2.03164 0.00219 0.00197 0.00477 0.00675 2.03839 A25 2.11026 -0.00007 0.00212 -0.00618 -0.00406 2.10620 A26 2.13749 -0.00138 -0.00255 0.00127 -0.00127 2.13621 A27 2.03515 0.00145 0.00050 0.00470 0.00520 2.04035 A28 2.17631 -0.00037 0.00355 -0.01078 -0.02085 2.15546 A29 2.00248 0.00053 -0.00212 0.01357 -0.00228 2.00020 A30 2.10412 -0.00011 -0.00133 0.00389 -0.01168 2.09244 D1 -0.00979 0.00034 -0.00002 0.01062 0.01060 0.00080 D2 -3.13292 0.00014 -0.00153 0.00884 0.00733 -3.12560 D3 3.13241 0.00008 0.00236 -0.00389 -0.00154 3.13087 D4 0.00928 -0.00012 0.00085 -0.00567 -0.00481 0.00447 D5 -0.01161 -0.00015 0.00126 -0.00912 -0.00787 -0.01948 D6 -3.13694 -0.00044 0.00253 -0.02088 -0.01834 3.12791 D7 3.12938 0.00011 -0.00111 0.00527 0.00415 3.13352 D8 0.00405 -0.00019 0.00016 -0.00649 -0.00632 -0.00227 D9 0.01815 -0.00000 -0.00165 0.00487 0.00325 0.02139 D10 -3.08536 -0.00033 -0.00377 -0.00032 -0.00406 -3.08942 D11 3.14141 0.00020 -0.00014 0.00660 0.00646 -3.13531 D12 0.03790 -0.00013 -0.00226 0.00140 -0.00084 0.03706 D13 -0.00452 -0.00050 0.00195 -0.02067 -0.01864 -0.02316 D14 -3.08569 -0.00070 -0.00092 -0.01924 -0.02015 -3.10584 D15 3.09930 -0.00013 0.00411 -0.01550 -0.01133 3.08796 D16 0.01812 -0.00033 0.00124 -0.01407 -0.01284 0.00529 D17 -0.01760 0.00066 -0.00058 0.02203 0.02150 0.00390 D18 3.08862 0.00088 0.00120 0.02541 0.02668 3.11530 D19 3.06150 0.00088 0.00150 0.02160 0.02309 3.08460 D20 -0.11547 0.00109 0.00329 0.02498 0.02828 -0.08719 D21 -0.68664 0.00157 0.09164 0.06355 0.15520 -0.53144 D22 2.44304 0.00136 0.08541 0.07162 0.15704 2.60009 D23 2.52022 0.00123 0.08898 0.06459 0.15356 2.67378 D24 -0.63328 0.00103 0.08274 0.07266 0.15540 -0.47787 D25 0.02601 -0.00037 -0.00099 -0.00776 -0.00874 0.01727 D26 -3.13136 -0.00009 -0.00222 0.00362 0.00141 -3.12996 D27 -3.08180 -0.00048 -0.00288 -0.01109 -0.01395 -3.09575 D28 0.04402 -0.00020 -0.00411 0.00029 -0.00381 0.04021 D29 -0.55741 0.00261 0.04765 0.16720 0.21487 -0.34253 D30 2.62039 0.00007 0.05370 0.14766 0.20138 2.82178 D31 2.55090 0.00280 0.04925 0.17086 0.22009 2.77098 D32 -0.55448 0.00026 0.05530 0.15132 0.20659 -0.34789 D33 3.08867 0.00010 -0.00183 0.00545 0.00361 3.09228 D34 -0.07986 0.00014 0.00222 -0.00391 -0.00169 -0.08154 D35 -0.04118 0.00031 0.00426 -0.00243 0.00183 -0.03935 D36 3.07347 0.00035 0.00831 -0.01179 -0.00346 3.07001 D37 -0.03574 -0.00126 0.00119 -0.17772 -0.17480 -0.21054 D38 3.08016 0.00103 0.01294 0.12245 0.13365 -3.06938 D39 3.13127 -0.00126 -0.00261 -0.16885 -0.16971 2.96157 D40 -0.03602 0.00103 0.00915 0.13133 0.13875 0.10273 Item Value Threshold Converged? Maximum Force 0.006711 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.473652 0.001800 NO RMS Displacement 0.104251 0.001200 NO Predicted change in Energy=-1.742681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077681 -0.034673 -0.021776 2 6 0 0.064399 -0.056172 1.372755 3 6 0 1.257059 -0.048459 2.087635 4 6 0 2.506473 0.006385 1.446220 5 6 0 2.473398 0.023477 0.038065 6 6 0 1.291546 -0.006462 -0.691454 7 1 0 1.344110 -0.001771 -1.774382 8 7 0 3.703990 0.112503 -0.753895 9 8 0 4.727920 0.538223 -0.197839 10 8 0 3.624349 -0.222452 -1.932530 11 6 0 3.754351 -0.032281 2.231935 12 6 0 3.902248 0.445757 3.483235 13 6 0 5.185062 0.297674 4.199607 14 8 0 6.087546 -0.423507 3.818476 15 1 0 5.173796 0.662411 5.247339 16 1 0 3.108496 0.978203 4.000829 17 1 0 4.627492 -0.489163 1.776226 18 1 0 1.232929 -0.114490 3.168783 19 1 0 -0.879685 -0.093355 1.907443 20 1 0 -0.848995 -0.050536 -0.585747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394760 0.000000 3 C 2.416762 1.390521 0.000000 4 C 2.838261 2.443979 1.405509 0.000000 5 C 2.397170 2.755180 2.384406 1.408647 0.000000 6 C 1.386627 2.401941 2.779620 2.458834 1.389197 7 H 2.162534 3.397807 3.863280 3.423950 2.135625 8 N 3.702401 4.218734 3.753355 2.507153 1.466111 9 O 4.688702 4.956662 4.196959 2.814358 2.324539 10 O 4.033001 4.860638 4.668625 3.566225 2.295302 11 C 4.312438 3.788734 2.501510 1.475142 2.541066 12 C 5.209917 4.408530 3.031332 2.508120 3.753549 13 C 6.634446 5.859819 4.473191 3.852380 4.974609 14 O 7.142633 6.511128 5.144908 4.317000 5.249130 15 H 7.363415 6.452495 5.082312 4.689721 5.902281 16 H 5.137423 4.152497 2.853448 2.798730 4.125331 17 H 4.913263 4.601314 3.413358 2.202997 2.814982 18 H 3.394206 2.143497 1.083431 2.145634 3.370340 19 H 2.154502 1.085619 2.144798 3.418879 3.840754 20 H 1.084916 2.161030 3.403298 3.923174 3.381260 6 7 8 9 10 6 C 0.000000 7 H 1.084213 0.000000 8 N 2.416182 2.573613 0.000000 9 O 3.514115 3.771903 1.240512 0.000000 10 O 2.651205 2.296345 1.227891 2.192179 0.000000 11 C 3.822601 4.675550 2.989763 2.679014 4.170831 12 C 4.944522 5.864034 4.254837 3.773671 5.463904 13 C 6.258949 7.108525 5.173494 4.427682 6.348973 14 O 6.596591 7.345619 5.184132 4.347907 6.259540 15 H 7.126606 8.025721 6.203026 5.464814 7.398262 16 H 5.127221 6.117718 4.869441 4.521607 6.075560 17 H 4.177437 4.860552 2.759777 2.227676 3.851273 18 H 3.862193 4.945700 4.641666 4.896441 5.635063 19 H 3.387634 4.302265 5.304260 6.022984 5.920167 20 H 2.143603 2.494983 4.559005 5.621307 4.674846 11 12 13 14 15 11 C 0.000000 12 C 1.347645 0.000000 13 C 2.455104 1.476729 0.000000 14 O 2.848503 2.375612 1.216486 0.000000 15 H 3.404421 2.185368 1.109460 2.013902 0.000000 16 H 2.137099 1.086942 2.194256 3.297390 2.432894 17 H 1.085720 2.077002 2.608212 2.511345 3.697728 18 H 2.691098 2.745545 4.105098 4.907636 4.522654 19 H 4.645784 5.063659 6.495234 7.232105 6.954905 20 H 5.397264 6.275128 7.709131 8.225077 8.414701 16 17 18 19 20 16 H 0.000000 17 H 3.067470 0.000000 18 H 2.324657 3.688177 0.000000 19 H 4.629912 5.522941 2.460602 0.000000 20 H 6.144650 5.980236 4.293599 2.493746 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859399 -1.383845 -0.026150 2 6 0 -1.837358 -2.332277 -0.061727 3 6 0 -0.506041 -1.931229 -0.079180 4 6 0 -0.138784 -0.575222 -0.036471 5 6 0 -1.202169 0.348073 -0.004467 6 6 0 -2.537434 -0.035222 -0.009247 7 1 0 -3.302887 0.732485 0.005746 8 7 0 -0.958312 1.791618 0.074243 9 8 0 0.149389 2.176501 0.478879 10 8 0 -1.889494 2.524534 -0.247396 11 6 0 1.281257 -0.181199 -0.101847 12 6 0 2.314630 -0.911938 0.361086 13 6 0 3.704962 -0.445863 0.186498 14 8 0 4.017596 0.475132 -0.544164 15 1 0 4.478690 -1.157795 0.540614 16 1 0 2.172750 -1.845139 0.900020 17 1 0 1.523655 0.769388 -0.567051 18 1 0 0.276146 -2.676963 -0.155911 19 1 0 -2.077796 -3.390551 -0.090255 20 1 0 -3.900286 -1.689759 -0.022370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2097370 0.5710580 0.3959289 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.7705878289 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= 3.81D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999937 -0.000948 -0.001421 -0.011137 Ang= -1.29 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) = -627.461168001 A.U. after 16 cycles NFock= 16 Conv=0.90D-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 -0.002819031 -0.000627941 -0.000296485 2 6 -0.001282383 0.000039290 0.001665921 3 6 -0.000094225 0.000320614 0.000988291 4 6 0.003959963 -0.000596458 0.003398474 5 6 0.003346769 0.000580155 0.000501226 6 6 -0.002863536 -0.000164529 -0.002956068 7 1 -0.000039426 0.000396303 0.001457288 8 7 0.005892461 0.004275448 0.005944945 9 8 -0.007254053 -0.003449552 -0.009120531 10 8 0.006467784 -0.000090875 -0.003107861 11 6 -0.002423001 -0.001449514 -0.000558250 12 6 0.000380854 0.008508990 -0.005516181 13 6 -0.014327957 -0.026604599 0.012080463 14 8 0.009338483 0.007247379 -0.004961858 15 1 0.004454089 0.010121105 -0.002098760 16 1 -0.000642737 0.001224388 -0.000191319 17 1 -0.001154928 0.000177051 0.001107097 18 1 0.000024243 -0.000032644 0.001236203 19 1 -0.000328798 -0.000045342 0.000310791 20 1 -0.000634572 0.000170731 0.000116614 ------------------------------------------------------------------- Cartesian Forces: Max 0.026604599 RMS 0.005519896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011513348 RMS 0.003572056 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= 2.82D-03 DEPred=-1.74D-03 R=-1.62D+00 Trust test=-1.62D+00 RLast= 6.15D-01 DXMaxT set to 1.78D-01 ITU= -1 0 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00245 0.01259 0.01325 Eigenvalues --- 0.01673 0.01738 0.01762 0.01763 0.01765 Eigenvalues --- 0.01765 0.01767 0.01783 0.01847 0.03105 Eigenvalues --- 0.05121 0.09229 0.14372 0.15976 0.15990 Eigenvalues --- 0.15999 0.16001 0.16011 0.16102 0.19677 Eigenvalues --- 0.21974 0.21999 0.22176 0.22519 0.24206 Eigenvalues --- 0.24604 0.25149 0.25650 0.28373 0.29024 Eigenvalues --- 0.30872 0.34371 0.34535 0.34791 0.34811 Eigenvalues --- 0.34813 0.34817 0.34846 0.36180 0.38170 Eigenvalues --- 0.39883 0.41172 0.41611 0.41783 0.50286 Eigenvalues --- 0.52838 0.66190 0.76741 0.84906 RFO step: Lambda=-3.07451447D-03 EMin= 1.76012334D-03 Quartic linear search produced a step of -0.73291. Iteration 1 RMS(Cart)= 0.07668964 RMS(Int)= 0.01074842 Iteration 2 RMS(Cart)= 0.01041699 RMS(Int)= 0.00361680 Iteration 3 RMS(Cart)= 0.00027395 RMS(Int)= 0.00360808 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00360808 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00360808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 0.00127 0.00488 -0.00778 -0.00290 2.63282 R2 2.62034 0.00411 0.00588 -0.00554 0.00035 2.62069 R3 2.05019 0.00048 0.00092 -0.00111 -0.00019 2.05000 R4 2.62770 0.00047 0.00125 -0.00158 -0.00032 2.62738 R5 2.05152 0.00044 0.00078 -0.00101 -0.00024 2.05128 R6 2.65603 0.00227 0.00747 -0.01505 -0.00757 2.64845 R7 2.04739 0.00124 0.00167 0.00028 0.00195 2.04934 R8 2.66196 0.00617 0.00393 -0.00399 -0.00006 2.66189 R9 2.78761 -0.00375 -0.00620 -0.00208 -0.00828 2.77934 R10 2.62520 0.00616 0.00833 -0.01043 -0.00211 2.62310 R11 2.77055 0.00772 0.00987 -0.00916 0.00071 2.77126 R12 2.04887 -0.00146 -0.00152 0.00144 -0.00008 2.04878 R13 2.34423 -0.01126 -0.00537 -0.01393 -0.01930 2.32493 R14 2.32038 0.00259 0.00267 -0.00502 -0.00236 2.31802 R15 2.54668 -0.00055 0.00081 -0.00231 -0.00150 2.54518 R16 2.05171 -0.00147 -0.00024 0.00125 0.00101 2.05273 R17 2.79061 0.00290 0.00432 -0.00529 -0.00096 2.78965 R18 2.05402 0.00098 0.00086 0.00077 0.00163 2.05565 R19 2.29883 0.00419 0.00212 -0.00528 -0.00317 2.29566 R20 2.09658 0.00130 0.00407 -0.00519 -0.00112 2.09545 A1 2.08464 0.00029 -0.00153 0.00347 0.00195 2.08658 A2 2.10759 -0.00058 0.00020 -0.00207 -0.00186 2.10573 A3 2.09090 0.00029 0.00138 -0.00156 -0.00017 2.09073 A4 2.10107 -0.00044 -0.00314 0.00438 0.00124 2.10232 A5 2.09584 0.00033 0.00267 -0.00361 -0.00095 2.09489 A6 2.08618 0.00011 0.00044 -0.00067 -0.00024 2.08594 A7 2.12710 0.00163 0.00522 -0.00950 -0.00428 2.12282 A8 2.08700 -0.00077 -0.00407 0.01127 0.00719 2.09419 A9 2.06869 -0.00087 -0.00130 -0.00141 -0.00272 2.06596 A10 2.02172 0.00146 0.00008 0.00535 0.00542 2.02715 A11 2.10353 -0.00680 -0.00045 -0.01507 -0.01552 2.08801 A12 2.15631 0.00534 0.00031 0.01010 0.01041 2.16672 A13 2.14679 -0.00472 -0.00627 0.00456 -0.00172 2.14507 A14 2.11884 0.00353 -0.00343 0.00756 0.00414 2.12298 A15 2.01720 0.00119 0.00959 -0.01195 -0.00235 2.01484 A16 2.08469 0.00179 0.00567 -0.00859 -0.00293 2.08176 A17 2.12341 -0.00086 -0.00140 0.00192 0.00053 2.12393 A18 2.07508 -0.00094 -0.00434 0.00675 0.00241 2.07749 A19 2.06181 0.00184 -0.00893 0.01765 0.00858 2.07039 A20 2.03477 0.00679 0.01330 -0.01317 -0.00000 2.03477 A21 2.18636 -0.00863 -0.00465 -0.00358 -0.00837 2.17799 A22 2.18719 -0.00320 0.00358 -0.02046 -0.01689 2.17030 A23 2.05757 0.00194 0.00135 0.00549 0.00684 2.06440 A24 2.03839 0.00126 -0.00495 0.01492 0.00996 2.04835 A25 2.10620 0.00116 0.00297 -0.00237 0.00060 2.10680 A26 2.13621 -0.00098 0.00093 -0.00814 -0.00720 2.12901 A27 2.04035 -0.00017 -0.00381 0.01045 0.00664 2.04699 A28 2.15546 0.00584 0.01528 0.00529 0.00099 2.15645 A29 2.00020 0.00146 0.00167 0.03265 0.01469 2.01489 A30 2.09244 -0.00158 0.00856 0.01863 0.00731 2.09975 D1 0.00080 -0.00020 -0.00777 0.01750 0.00972 0.01053 D2 -3.12560 -0.00017 -0.00537 0.00969 0.00428 -3.12131 D3 3.13087 0.00014 0.00113 0.00202 0.00317 3.13404 D4 0.00447 0.00016 0.00352 -0.00579 -0.00227 0.00220 D5 -0.01948 0.00017 0.00577 -0.00981 -0.00401 -0.02349 D6 3.12791 0.00046 0.01344 -0.02485 -0.01139 3.11652 D7 3.13352 -0.00016 -0.00304 0.00553 0.00250 3.13602 D8 -0.00227 0.00013 0.00463 -0.00952 -0.00488 -0.00715 D9 0.02139 -0.00011 -0.00238 0.00233 -0.00008 0.02132 D10 -3.08942 0.00008 0.00297 -0.01145 -0.00853 -3.09795 D11 -3.13531 -0.00013 -0.00474 0.01008 0.00533 -3.12998 D12 0.03706 0.00006 0.00062 -0.00371 -0.00312 0.03394 D13 -0.02316 0.00039 0.01366 -0.02811 -0.01449 -0.03765 D14 -3.10584 0.00023 0.01477 -0.03561 -0.02083 -3.12667 D15 3.08796 0.00020 0.00831 -0.01424 -0.00600 3.08196 D16 0.00529 0.00004 0.00941 -0.02174 -0.01234 -0.00706 D17 0.00390 -0.00042 -0.01576 0.03636 0.02058 0.02449 D18 3.11530 -0.00069 -0.01956 0.04299 0.02341 3.13871 D19 3.08460 -0.00071 -0.01693 0.04317 0.02626 3.11086 D20 -0.08719 -0.00098 -0.02073 0.04980 0.02908 -0.05811 D21 -0.53144 -0.00043 -0.11375 0.20304 0.08927 -0.44217 D22 2.60009 -0.00098 -0.11510 0.19679 0.08168 2.68176 D23 2.67378 -0.00043 -0.11254 0.19520 0.08267 2.75645 D24 -0.47787 -0.00098 -0.11390 0.18895 0.07507 -0.40280 D25 0.01727 0.00011 0.00640 -0.01811 -0.01168 0.00559 D26 -3.12996 -0.00016 -0.00103 -0.00350 -0.00450 -3.13446 D27 -3.09575 0.00033 0.01022 -0.02468 -0.01445 -3.11019 D28 0.04021 0.00005 0.00279 -0.01007 -0.00727 0.03294 D29 -0.34253 -0.00076 -0.15748 0.27546 0.11795 -0.22458 D30 2.82178 -0.00074 -0.14759 0.23425 0.08663 2.90841 D31 2.77098 -0.00111 -0.16130 0.28186 0.12058 2.89156 D32 -0.34789 -0.00109 -0.15141 0.24065 0.08926 -0.25863 D33 3.09228 -0.00114 -0.00264 -0.00232 -0.00496 3.08732 D34 -0.08154 -0.00087 0.00124 -0.00435 -0.00312 -0.08467 D35 -0.03935 -0.00060 -0.00134 0.00392 0.00259 -0.03676 D36 3.07001 -0.00033 0.00254 0.00189 0.00442 3.07443 D37 -0.21054 0.01151 0.12812 0.10231 0.22900 0.01846 D38 -3.06938 -0.01064 -0.09795 -0.12368 -0.22019 2.99361 D39 2.96157 0.01128 0.12438 0.10456 0.22749 -3.09412 D40 0.10273 -0.01088 -0.10169 -0.12143 -0.22170 -0.11897 Item Value Threshold Converged? Maximum Force 0.011513 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.396344 0.001800 NO RMS Displacement 0.081624 0.001200 NO Predicted change in Energy=-2.879834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086384 -0.001040 -0.010786 2 6 0 0.083019 -0.037467 1.381962 3 6 0 1.279829 -0.049409 2.089474 4 6 0 2.519513 -0.000135 1.437582 5 6 0 2.480311 0.014248 0.029587 6 6 0 1.294409 0.010672 -0.691799 7 1 0 1.337533 0.015665 -1.775098 8 7 0 3.706116 0.068346 -0.773567 9 8 0 4.766551 0.341712 -0.212865 10 8 0 3.589736 -0.176157 -1.969949 11 6 0 3.758985 -0.034195 2.228590 12 6 0 3.854018 0.369324 3.510056 13 6 0 5.124437 0.236465 4.250060 14 8 0 6.141797 -0.213771 3.762177 15 1 0 5.149931 0.726175 5.244606 16 1 0 3.017873 0.828172 4.033160 17 1 0 4.658086 -0.423953 1.759916 18 1 0 1.269080 -0.118754 3.171663 19 1 0 -0.857978 -0.065913 1.922343 20 1 0 -0.845468 0.001327 -0.566187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.416142 1.390350 0.000000 4 C 2.831587 2.437415 1.401501 0.000000 5 C 2.394316 2.752926 2.385024 1.408614 0.000000 6 C 1.386809 2.402138 2.781960 2.456677 1.388083 7 H 2.162972 3.397596 3.865550 3.423250 2.136079 8 N 3.699879 4.217148 3.754696 2.510358 1.466486 9 O 4.697050 4.962129 4.196542 2.808917 2.322264 10 O 4.017768 4.853000 4.672328 3.575980 2.294608 11 C 4.301615 3.772203 2.483102 1.470762 2.544202 12 C 5.169967 4.349103 2.969821 2.492499 3.758565 13 C 6.602514 5.806628 4.419374 3.840786 4.985296 14 O 7.137824 6.511936 5.144286 4.309330 5.233613 15 H 7.333995 6.416913 5.053125 4.684021 5.901705 16 H 5.063073 4.048648 2.751156 2.769743 4.120684 17 H 4.920843 4.606893 3.414896 2.203864 2.815806 18 H 3.397147 2.148576 1.084462 2.141189 3.370076 19 H 2.152444 1.085493 2.144394 3.412736 3.838375 20 H 1.084816 2.158443 3.401764 3.916400 3.378745 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 N 2.413782 2.572163 0.000000 9 O 3.520616 3.782201 1.230300 0.000000 10 O 2.633837 2.268740 1.226644 2.177252 0.000000 11 C 3.821625 4.679255 3.004373 2.667807 4.204346 12 C 4.933135 5.864352 4.296730 3.833225 5.513424 13 C 6.256362 7.119826 5.222713 4.478489 6.419819 14 O 6.586763 7.334508 5.156075 4.242738 6.274687 15 H 7.114625 8.019691 6.223805 5.484412 7.436277 16 H 5.095476 6.100784 4.914839 4.617710 6.113348 17 H 4.184989 4.869873 2.750844 2.118932 3.887759 18 H 3.865713 4.949061 4.641013 4.888698 5.641358 19 H 3.387089 4.300929 5.302538 6.029975 5.911366 20 H 2.143581 2.495428 4.556798 5.633423 4.655435 11 12 13 14 15 11 C 0.000000 12 C 1.346853 0.000000 13 C 2.454396 1.476219 0.000000 14 O 2.839355 2.374341 1.214810 0.000000 15 H 3.407234 2.194401 1.108867 2.016157 0.000000 16 H 2.132932 1.087805 2.198812 3.304237 2.454318 17 H 1.086255 2.082979 2.618101 2.500925 3.702400 18 H 2.663863 2.652289 4.019067 4.909288 4.480179 19 H 4.627217 4.991310 6.426429 7.239040 6.910847 20 H 5.386374 6.231881 7.674066 8.222097 8.380664 16 17 18 19 20 16 H 0.000000 17 H 3.070140 0.000000 18 H 2.167285 3.683958 0.000000 19 H 4.503016 5.530058 2.467381 0.000000 20 H 6.063256 5.990052 4.296191 2.489470 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831337 -1.413510 0.009533 2 6 0 -1.796916 -2.344424 -0.057219 3 6 0 -0.472176 -1.924212 -0.096691 4 6 0 -0.130107 -0.566051 -0.045754 5 6 0 -1.204776 0.343462 -0.000276 6 6 0 -2.532935 -0.059261 0.023873 7 1 0 -3.311052 0.695166 0.052051 8 7 0 -0.984531 1.792106 0.058922 9 8 0 0.146478 2.206580 0.309257 10 8 0 -1.958972 2.504817 -0.158246 11 6 0 1.284766 -0.169565 -0.109588 12 6 0 2.312014 -0.956031 0.264909 13 6 0 3.707255 -0.501783 0.103103 14 8 0 4.011780 0.584840 -0.346654 15 1 0 4.476383 -1.149360 0.570727 16 1 0 2.154747 -1.931153 0.720674 17 1 0 1.526144 0.815696 -0.498108 18 1 0 0.325221 -2.653322 -0.189505 19 1 0 -2.022425 -3.405790 -0.087923 20 1 0 -3.866325 -1.737628 0.033435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131317 0.5757680 0.3943096 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 726.9791724882 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= 3.76D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999864 -0.003222 -0.001377 -0.016106 Ang= -1.89 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.002234 -0.000086 -0.004947 Ang= -0.62 deg. Keep R1 ints in memory in canonical form, NReq=247036652. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.462272760 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0089 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 -0.003150024 -0.000959485 -0.001609863 2 6 -0.001906301 0.000313029 0.003685709 3 6 -0.003962993 0.000551347 0.000801627 4 6 0.006539228 -0.000216771 0.002145013 5 6 0.003310071 0.002092551 -0.000122208 6 6 -0.004166419 -0.000476797 -0.002585305 7 1 0.000033038 0.000579226 0.001726572 8 7 -0.000267095 -0.002209537 0.002655571 9 8 0.002671837 0.003029053 -0.004845355 10 8 0.004671178 -0.000211885 -0.006955723 11 6 -0.000344025 -0.004350565 0.000677431 12 6 -0.003638684 -0.002727848 0.002665202 13 6 0.002400243 0.017422255 -0.007996433 14 8 0.004666700 -0.008190185 0.001980480 15 1 -0.002353747 -0.005149547 0.004132498 16 1 0.000571012 0.000631730 0.000700253 17 1 -0.002677755 0.000128832 0.002817947 18 1 -0.001189991 -0.000281579 -0.000216522 19 1 -0.000515559 -0.000136958 0.000342071 20 1 -0.000690713 0.000163135 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422255 RMS 0.003743948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010945259 RMS 0.003481187 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 10 8 DE= 1.71D-03 DEPred=-2.88D-03 R=-5.95D-01 Trust test=-5.95D-01 RLast= 8.16D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66620. Iteration 1 RMS(Cart)= 0.10427614 RMS(Int)= 0.00841998 Iteration 2 RMS(Cart)= 0.01070112 RMS(Int)= 0.00017627 Iteration 3 RMS(Cart)= 0.00015421 RMS(Int)= 0.00011920 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00136 0.00636 0.00000 0.00635 2.63917 R2 2.62069 0.00382 0.00512 0.00000 0.00511 2.62580 R3 2.05000 0.00059 0.00096 0.00000 0.00096 2.05097 R4 2.62738 0.00015 0.00135 0.00000 0.00135 2.62873 R5 2.05128 0.00062 0.00086 0.00000 0.00086 2.05215 R6 2.64845 0.00762 0.01184 0.00000 0.01184 2.66030 R7 2.04934 -0.00019 0.00022 0.00000 0.00022 2.04955 R8 2.66189 0.01033 0.00362 0.00000 0.00363 2.66552 R9 2.77934 0.00157 -0.00012 0.00000 -0.00012 2.77922 R10 2.62310 0.00796 0.00898 0.00000 0.00898 2.63208 R11 2.77126 0.01095 0.00850 0.00000 0.00850 2.77975 R12 2.04878 -0.00172 -0.00133 0.00000 -0.00133 2.04746 R13 2.32493 0.00077 0.00798 0.00000 0.00798 2.33291 R14 2.31802 0.00638 0.00400 0.00000 0.00400 2.32202 R15 2.54518 0.00212 0.00174 0.00000 0.00174 2.54692 R16 2.05273 -0.00348 -0.00089 0.00000 -0.00089 2.05183 R17 2.78965 0.00275 0.00457 0.00000 0.00457 2.79422 R18 2.05565 0.00016 -0.00030 0.00000 -0.00030 2.05535 R19 2.29566 0.00615 0.00403 0.00000 0.00403 2.29969 R20 2.09545 0.00138 0.00445 0.00000 0.00445 2.09990 A1 2.08658 0.00006 -0.00269 0.00000 -0.00267 2.08391 A2 2.10573 -0.00039 0.00142 0.00000 0.00143 2.10716 A3 2.09073 0.00033 0.00136 0.00000 0.00137 2.09210 A4 2.10232 -0.00085 -0.00368 0.00000 -0.00367 2.09865 A5 2.09489 0.00047 0.00306 0.00000 0.00305 2.09794 A6 2.08594 0.00038 0.00056 0.00000 0.00055 2.08649 A7 2.12282 0.00397 0.00759 0.00000 0.00763 2.13045 A8 2.09419 -0.00322 -0.00849 0.00000 -0.00850 2.08570 A9 2.06596 -0.00076 0.00063 0.00000 0.00062 2.06659 A10 2.02715 -0.00155 -0.00354 0.00000 -0.00350 2.02365 A11 2.08801 -0.00557 0.00993 0.00000 0.00992 2.09793 A12 2.16672 0.00711 -0.00665 0.00000 -0.00667 2.16005 A13 2.14507 -0.00571 -0.00455 0.00000 -0.00452 2.14055 A14 2.12298 0.00843 -0.00587 0.00000 -0.00589 2.11709 A15 2.01484 -0.00273 0.01029 0.00000 0.01027 2.02512 A16 2.08176 0.00410 0.00711 0.00000 0.00713 2.08890 A17 2.12393 -0.00194 -0.00163 0.00000 -0.00162 2.12231 A18 2.07749 -0.00216 -0.00555 0.00000 -0.00555 2.07194 A19 2.07039 0.00400 -0.01383 0.00000 -0.01376 2.05663 A20 2.03477 0.00430 0.01209 0.00000 0.01216 2.04693 A21 2.17799 -0.00827 0.00134 0.00000 0.00142 2.17941 A22 2.17030 0.00120 0.01451 0.00000 0.01451 2.18481 A23 2.06440 0.00045 -0.00333 0.00000 -0.00333 2.06108 A24 2.04835 -0.00164 -0.01113 0.00000 -0.01113 2.03722 A25 2.10680 0.00073 0.00230 0.00000 0.00230 2.10910 A26 2.12901 0.00061 0.00565 0.00000 0.00565 2.13466 A27 2.04699 -0.00136 -0.00789 0.00000 -0.00789 2.03910 A28 2.15645 0.00504 0.01323 0.00000 0.01387 2.17032 A29 2.01489 -0.00162 -0.00827 0.00000 -0.00763 2.00726 A30 2.09975 -0.00145 0.00291 0.00000 0.00355 2.10330 D1 0.01053 -0.00046 -0.01354 0.00000 -0.01353 -0.00300 D2 -3.12131 -0.00020 -0.00774 0.00000 -0.00774 -3.12905 D3 3.13404 0.00006 -0.00109 0.00000 -0.00109 3.13295 D4 0.00220 0.00032 0.00472 0.00000 0.00471 0.00690 D5 -0.02349 0.00029 0.00791 0.00000 0.00791 -0.01558 D6 3.11652 0.00079 0.01980 0.00000 0.01978 3.13630 D7 3.13602 -0.00021 -0.00443 0.00000 -0.00442 3.13160 D8 -0.00715 0.00029 0.00746 0.00000 0.00744 0.00029 D9 0.02132 -0.00008 -0.00211 0.00000 -0.00212 0.01920 D10 -3.09795 0.00049 0.00838 0.00000 0.00837 -3.08958 D11 -3.12998 -0.00033 -0.00786 0.00000 -0.00786 -3.13784 D12 0.03394 0.00023 0.00264 0.00000 0.00263 0.03657 D13 -0.03765 0.00075 0.02208 0.00000 0.02205 -0.01561 D14 -3.12667 0.00070 0.02730 0.00000 0.02725 -3.09942 D15 3.08196 0.00016 0.01155 0.00000 0.01155 3.09351 D16 -0.00706 0.00012 0.01678 0.00000 0.01676 0.00970 D17 0.02449 -0.00102 -0.02804 0.00000 -0.02806 -0.00358 D18 3.13871 -0.00144 -0.03337 0.00000 -0.03340 3.10530 D19 3.11086 -0.00142 -0.03288 0.00000 -0.03292 3.07794 D20 -0.05811 -0.00183 -0.03821 0.00000 -0.03826 -0.09637 D21 -0.44217 -0.00217 -0.16286 0.00000 -0.16285 -0.60503 D22 2.68176 -0.00172 -0.15903 0.00000 -0.15903 2.52273 D23 2.75645 -0.00190 -0.15737 0.00000 -0.15738 2.59907 D24 -0.40280 -0.00145 -0.15354 0.00000 -0.15355 -0.55635 D25 0.00559 0.00041 0.01360 0.00000 0.01358 0.01917 D26 -3.13446 -0.00008 0.00206 0.00000 0.00205 -3.13241 D27 -3.11019 0.00063 0.01892 0.00000 0.01888 -3.09132 D28 0.03294 0.00014 0.00738 0.00000 0.00735 0.04029 D29 -0.22458 -0.00325 -0.22173 0.00000 -0.22174 -0.44632 D30 2.90841 0.00057 -0.19187 0.00000 -0.19188 2.71653 D31 2.89156 -0.00370 -0.22695 0.00000 -0.22694 2.66462 D32 -0.25863 0.00013 -0.19709 0.00000 -0.19709 -0.45572 D33 3.08732 0.00034 0.00090 0.00000 0.00090 3.08822 D34 -0.08467 -0.00007 0.00320 0.00000 0.00320 -0.08146 D35 -0.03676 -0.00013 -0.00295 0.00000 -0.00295 -0.03971 D36 3.07443 -0.00053 -0.00064 0.00000 -0.00064 3.07379 D37 0.01846 -0.00684 -0.03611 0.00000 -0.03608 -0.01762 D38 2.99361 0.00643 0.05765 0.00000 0.05764 3.05125 D39 -3.09412 -0.00649 -0.03850 0.00000 -0.03848 -3.13260 D40 -0.11897 0.00678 0.05526 0.00000 0.05524 -0.06373 Item Value Threshold Converged? Maximum Force 0.010945 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.571257 0.001800 NO RMS Displacement 0.109007 0.001200 NO Predicted change in Energy=-5.423556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071090 -0.017284 -0.024586 2 6 0 0.052828 -0.064183 1.371097 3 6 0 1.245253 -0.078488 2.087324 4 6 0 2.499899 -0.024072 1.451151 5 6 0 2.475536 0.026113 0.041722 6 6 0 1.290401 0.018543 -0.689979 7 1 0 1.346200 0.050459 -1.771537 8 7 0 3.716672 0.131113 -0.740803 9 8 0 4.699242 0.644008 -0.197171 10 8 0 3.688975 -0.279643 -1.898542 11 6 0 3.735760 -0.095153 2.245224 12 6 0 3.897843 0.425472 3.477769 13 6 0 5.163961 0.239851 4.218619 14 8 0 6.118505 -0.388520 3.800346 15 1 0 5.226503 0.783786 5.185592 16 1 0 3.126567 1.018075 3.964521 17 1 0 4.587716 -0.616560 1.819515 18 1 0 1.218082 -0.164022 3.168181 19 1 0 -0.892503 -0.104311 1.904040 20 1 0 -0.854366 -0.013874 -0.591554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396590 0.000000 3 C 2.417141 1.391065 0.000000 4 C 2.841999 2.448709 1.407769 0.000000 5 C 2.405752 2.764943 2.389357 1.410533 0.000000 6 C 1.389514 2.405507 2.779364 2.459500 1.392835 7 H 2.163870 3.400309 3.862334 3.423783 2.136329 8 N 3.718233 4.233440 3.761668 2.511828 1.470982 9 O 4.678342 4.954812 4.203684 2.828499 2.320287 10 O 4.082847 4.894745 4.679676 3.563658 2.308797 11 C 4.311370 3.785373 2.495563 1.470699 2.541317 12 C 5.206397 4.411573 3.037030 2.502703 3.740169 13 C 6.633871 5.858712 4.472140 3.850424 4.971899 14 O 7.165135 6.542086 5.174858 4.329648 5.250752 15 H 7.373327 6.483544 5.117923 4.693938 5.882286 16 H 5.130388 4.164733 2.875006 2.792099 4.098315 17 H 4.915258 4.590361 3.396072 2.201299 2.834587 18 H 3.395715 2.144130 1.084577 2.147285 3.375217 19 H 2.157704 1.085951 2.145754 3.423439 3.850835 20 H 1.085326 2.162760 3.404256 3.927319 3.389820 6 7 8 9 10 6 C 0.000000 7 H 1.083467 0.000000 8 N 2.429413 2.586127 0.000000 9 O 3.500609 3.751509 1.234521 0.000000 10 O 2.702351 2.369323 1.228758 2.183674 0.000000 11 C 3.822058 4.676063 2.994648 2.727627 4.148135 12 C 4.932998 5.848652 4.232709 3.767650 5.426374 13 C 6.256819 7.105852 5.167430 4.458532 6.313883 14 O 6.606006 7.349386 5.163415 4.365841 6.196111 15 H 7.113426 7.999760 6.150425 5.410331 7.326652 16 H 5.102445 6.083449 4.824417 4.464629 6.031243 17 H 4.192041 4.883441 2.805880 2.380860 3.839948 18 H 3.863154 4.946032 4.648679 4.908868 5.638295 19 H 3.392506 4.306462 5.319315 6.020190 5.956536 20 H 2.147268 2.497797 4.575771 5.606327 4.735060 11 12 13 14 15 11 C 0.000000 12 C 1.347772 0.000000 13 C 2.458917 1.478637 0.000000 14 O 2.860410 2.387044 1.216946 0.000000 15 H 3.411834 2.193259 1.111222 2.022097 0.000000 16 H 2.136908 1.087646 2.195717 3.310160 2.440417 17 H 1.085782 2.076429 2.611742 2.513763 3.701282 18 H 2.682405 2.761244 4.103230 4.946128 4.586472 19 H 4.640830 5.069981 6.492802 7.268493 6.999966 20 H 5.396588 6.271834 7.708592 8.249247 8.425475 16 17 18 19 20 16 H 0.000000 17 H 3.067252 0.000000 18 H 2.381979 3.657612 0.000000 19 H 4.653843 5.504757 2.460931 0.000000 20 H 6.137635 5.982703 4.295717 2.497524 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882340 -1.358438 -0.002020 2 6 0 -1.872128 -2.321330 -0.054686 3 6 0 -0.536616 -1.934219 -0.094874 4 6 0 -0.149344 -0.581175 -0.061608 5 6 0 -1.198557 0.359848 -0.004784 6 6 0 -2.540814 -0.011638 0.013463 7 1 0 -3.295420 0.765024 0.049053 8 7 0 -0.926962 1.803054 0.079957 9 8 0 0.147876 2.159460 0.571628 10 8 0 -1.801350 2.565427 -0.325112 11 6 0 1.271857 -0.215773 -0.159731 12 6 0 2.294227 -0.929270 0.352294 13 6 0 3.695114 -0.506756 0.139310 14 8 0 4.027112 0.470586 -0.505312 15 1 0 4.455465 -1.112404 0.677705 16 1 0 2.136442 -1.819200 0.957359 17 1 0 1.530397 0.692586 -0.695420 18 1 0 0.236069 -2.690004 -0.184616 19 1 0 -2.124600 -3.377243 -0.079114 20 1 0 -3.927108 -1.651420 0.021527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1971461 0.5719739 0.3962726 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 724.7500495469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.86D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 -0.001473 -0.000813 -0.005508 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999942 0.001815 0.000630 0.010605 Ang= 1.24 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) = -627.464627803 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.000921670 -0.000128673 0.000708064 2 6 -0.000514324 0.000047718 -0.000501566 3 6 0.001046305 0.000231261 0.001067012 4 6 0.000047498 0.000930420 0.000385890 5 6 -0.000060259 -0.000354877 -0.000033304 6 6 0.000013452 -0.000230147 -0.001243935 7 1 -0.000002069 0.000038394 0.000323481 8 7 0.002633742 0.002174552 0.003302408 9 8 -0.002444556 -0.002252128 -0.001944723 10 8 0.001273109 -0.000045021 -0.001770476 11 6 -0.000125337 0.000125851 0.000445826 12 6 -0.001973907 -0.002475434 0.000654950 13 6 0.002622036 0.007254020 -0.004308445 14 8 0.000103337 -0.003112780 0.001565227 15 1 -0.001113384 -0.002453961 0.001315910 16 1 -0.000784038 0.000076815 -0.000392020 17 1 0.000175815 0.000228911 -0.000203783 18 1 0.000351978 -0.000118755 0.000510290 19 1 -0.000117873 -0.000026598 0.000036886 20 1 -0.000209857 0.000090432 0.000082309 ------------------------------------------------------------------- Cartesian Forces: Max 0.007254020 RMS 0.001635251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737898 RMS 0.001021319 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 10 8 11 ITU= 0 -1 -1 0 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00242 0.00659 0.01274 0.01324 Eigenvalues --- 0.01704 0.01755 0.01764 0.01765 0.01765 Eigenvalues --- 0.01767 0.01771 0.01839 0.01960 0.03159 Eigenvalues --- 0.07914 0.08917 0.13622 0.15906 0.15991 Eigenvalues --- 0.16000 0.16003 0.16018 0.16105 0.19024 Eigenvalues --- 0.21935 0.21996 0.22032 0.22684 0.24066 Eigenvalues --- 0.24385 0.25351 0.26617 0.28373 0.29833 Eigenvalues --- 0.32331 0.34311 0.34543 0.34797 0.34811 Eigenvalues --- 0.34813 0.34817 0.35120 0.36187 0.38760 Eigenvalues --- 0.40864 0.41533 0.41615 0.42582 0.52405 Eigenvalues --- 0.57543 0.65728 0.75937 0.83604 RFO step: Lambda=-7.26689167D-04 EMin= 2.36192930D-03 Quartic linear search produced a step of 0.03914. Iteration 1 RMS(Cart)= 0.03099087 RMS(Int)= 0.00094171 Iteration 2 RMS(Cart)= 0.00099525 RMS(Int)= 0.00014622 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 0.00023 -0.00013 -0.00054 -0.00067 2.63851 R2 2.62580 0.00165 -0.00010 0.00262 0.00252 2.62833 R3 2.05097 0.00014 -0.00002 0.00025 0.00023 2.05120 R4 2.62873 0.00074 -0.00003 0.00064 0.00061 2.62935 R5 2.05215 0.00012 -0.00002 0.00025 0.00023 2.05238 R6 2.66030 -0.00046 -0.00023 -0.00092 -0.00116 2.65914 R7 2.04955 0.00051 -0.00000 0.00086 0.00086 2.05041 R8 2.66552 0.00032 -0.00007 0.00262 0.00255 2.66807 R9 2.77922 -0.00140 0.00000 -0.00332 -0.00332 2.77590 R10 2.63208 0.00106 -0.00018 0.00222 0.00205 2.63412 R11 2.77975 0.00144 -0.00017 0.00659 0.00642 2.78617 R12 2.04746 -0.00032 0.00003 -0.00094 -0.00092 2.04654 R13 2.33291 -0.00374 -0.00016 -0.00556 -0.00572 2.32719 R14 2.32202 0.00165 -0.00008 0.00248 0.00241 2.32442 R15 2.54692 -0.00148 -0.00003 -0.00149 -0.00152 2.54540 R16 2.05183 0.00011 0.00002 -0.00086 -0.00084 2.05099 R17 2.79422 0.00045 -0.00009 0.00128 0.00119 2.79541 R18 2.05535 0.00042 0.00001 0.00094 0.00094 2.05629 R19 2.29969 0.00115 -0.00008 0.00179 0.00172 2.30141 R20 2.09990 -0.00012 -0.00009 -0.00038 -0.00046 2.09944 A1 2.08391 0.00023 0.00005 0.00108 0.00113 2.08505 A2 2.10716 -0.00029 -0.00003 -0.00152 -0.00155 2.10561 A3 2.09210 0.00007 -0.00003 0.00045 0.00042 2.09252 A4 2.09865 0.00001 0.00007 -0.00005 0.00002 2.09867 A5 2.09794 -0.00003 -0.00006 -0.00029 -0.00035 2.09759 A6 2.08649 0.00002 -0.00001 0.00034 0.00033 2.08682 A7 2.13045 -0.00041 -0.00015 -0.00093 -0.00108 2.12937 A8 2.08570 0.00058 0.00017 0.00199 0.00216 2.08785 A9 2.06659 -0.00017 -0.00001 -0.00113 -0.00114 2.06544 A10 2.02365 0.00122 0.00007 0.00310 0.00316 2.02681 A11 2.09793 -0.00171 -0.00020 -0.00924 -0.00943 2.08850 A12 2.16005 0.00049 0.00013 0.00606 0.00619 2.16624 A13 2.14055 -0.00069 0.00009 -0.00317 -0.00308 2.13747 A14 2.11709 -0.00121 0.00011 0.00126 0.00138 2.11847 A15 2.02512 0.00191 -0.00020 0.00176 0.00155 2.02667 A16 2.08890 -0.00035 -0.00014 -0.00002 -0.00016 2.08873 A17 2.12231 0.00019 0.00003 -0.00003 -0.00000 2.12231 A18 2.07194 0.00016 0.00011 0.00005 0.00016 2.07210 A19 2.05663 -0.00011 0.00027 0.00448 0.00473 2.06136 A20 2.04693 0.00170 -0.00023 0.00344 0.00318 2.05011 A21 2.17941 -0.00158 -0.00002 -0.00770 -0.00775 2.17166 A22 2.18481 -0.00223 -0.00028 -0.00866 -0.00895 2.17587 A23 2.06108 0.00109 0.00007 0.00429 0.00435 2.06543 A24 2.03722 0.00114 0.00022 0.00443 0.00465 2.04186 A25 2.10910 0.00027 -0.00005 0.00101 0.00096 2.11006 A26 2.13466 -0.00093 -0.00011 -0.00410 -0.00422 2.13044 A27 2.03910 0.00065 0.00015 0.00297 0.00312 2.04222 A28 2.17032 0.00122 -0.00023 0.00571 0.00467 2.17500 A29 2.00726 -0.00034 0.00019 0.00191 0.00130 2.00856 A30 2.10330 -0.00050 -0.00003 -0.00285 -0.00368 2.09962 D1 -0.00300 0.00006 0.00027 0.00231 0.00258 -0.00042 D2 -3.12905 0.00002 0.00015 0.00243 0.00258 -3.12647 D3 3.13295 0.00008 0.00002 0.00273 0.00276 3.13571 D4 0.00690 0.00004 -0.00009 0.00285 0.00276 0.00966 D5 -0.01558 -0.00001 -0.00016 -0.00042 -0.00057 -0.01615 D6 3.13630 -0.00002 -0.00039 0.00022 -0.00016 3.13614 D7 3.13160 -0.00002 0.00009 -0.00083 -0.00074 3.13086 D8 0.00029 -0.00003 -0.00015 -0.00018 -0.00033 -0.00003 D9 0.01920 -0.00002 0.00004 0.00042 0.00046 0.01966 D10 -3.08958 -0.00003 -0.00016 0.00318 0.00301 -3.08656 D11 -3.13784 0.00002 0.00015 0.00030 0.00045 -3.13739 D12 0.03657 0.00000 -0.00005 0.00306 0.00301 0.03958 D13 -0.01561 -0.00008 -0.00043 -0.00482 -0.00526 -0.02087 D14 -3.09942 -0.00016 -0.00054 -0.00350 -0.00405 -3.10346 D15 3.09351 -0.00006 -0.00023 -0.00750 -0.00772 3.08579 D16 0.00970 -0.00013 -0.00033 -0.00617 -0.00651 0.00319 D17 -0.00358 0.00014 0.00055 0.00684 0.00739 0.00381 D18 3.10530 0.00016 0.00065 0.00136 0.00202 3.10732 D19 3.07794 0.00014 0.00064 0.00490 0.00553 3.08347 D20 -0.09637 0.00016 0.00075 -0.00058 0.00016 -0.09620 D21 -0.60503 0.00037 0.00319 -0.00498 -0.00179 -0.60682 D22 2.52273 0.00040 0.00312 -0.00002 0.00310 2.52584 D23 2.59907 0.00027 0.00309 -0.00339 -0.00031 2.59876 D24 -0.55635 0.00030 0.00301 0.00157 0.00459 -0.55177 D25 0.01917 -0.00010 -0.00027 -0.00439 -0.00465 0.01452 D26 -3.13241 -0.00009 -0.00004 -0.00502 -0.00505 -3.13746 D27 -3.09132 -0.00006 -0.00037 0.00082 0.00045 -3.09087 D28 0.04029 -0.00005 -0.00015 0.00020 0.00005 0.04034 D29 -0.44632 0.00073 0.00435 0.08065 0.08501 -0.36131 D30 2.71653 0.00017 0.00376 0.07041 0.07418 2.79071 D31 2.66462 0.00071 0.00445 0.07543 0.07988 2.74450 D32 -0.45572 0.00014 0.00387 0.06519 0.06905 -0.38667 D33 3.08822 0.00014 -0.00002 0.00063 0.00061 3.08883 D34 -0.08146 0.00004 -0.00006 -0.00473 -0.00479 -0.08625 D35 -0.03971 0.00010 0.00006 -0.00428 -0.00423 -0.04394 D36 3.07379 0.00001 0.00001 -0.00964 -0.00962 3.06417 D37 -0.01762 -0.00312 0.00071 -0.04579 -0.04508 -0.06271 D38 3.05125 0.00281 -0.00113 0.02957 0.02844 3.07969 D39 -3.13260 -0.00300 0.00076 -0.04060 -0.03984 3.11074 D40 -0.06373 0.00292 -0.00108 0.03476 0.03368 -0.03006 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.164829 0.001800 NO RMS Displacement 0.031086 0.001200 NO Predicted change in Energy=-3.767486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071573 -0.017049 -0.013712 2 6 0 0.063246 -0.067282 1.381598 3 6 0 1.260997 -0.082374 2.089503 4 6 0 2.509817 -0.024884 1.443562 5 6 0 2.478525 0.022672 0.032829 6 6 0 1.286542 0.018269 -0.689779 7 1 0 1.333389 0.052531 -1.771204 8 7 0 3.717478 0.128080 -0.759433 9 8 0 4.728192 0.556785 -0.201534 10 8 0 3.665699 -0.209811 -1.941011 11 6 0 3.743226 -0.092649 2.238483 12 6 0 3.891619 0.434685 3.469020 13 6 0 5.152125 0.260182 4.223281 14 8 0 6.100825 -0.401282 3.841704 15 1 0 5.192561 0.786120 5.201045 16 1 0 3.111871 1.029454 3.940507 17 1 0 4.599947 -0.608924 1.817242 18 1 0 1.243968 -0.173297 3.170582 19 1 0 -0.878543 -0.109414 1.920868 20 1 0 -0.858894 -0.010500 -0.572624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396238 0.000000 3 C 2.417129 1.391390 0.000000 4 C 2.840553 2.447722 1.407158 0.000000 5 C 2.407730 2.767822 2.392345 1.411882 0.000000 6 C 1.390850 2.407150 2.781221 2.459555 1.393918 7 H 2.164671 3.401143 3.863742 3.424135 2.136999 8 N 3.724217 4.239763 3.767629 2.516950 1.474380 9 O 4.695601 4.965630 4.204618 2.822388 2.324050 10 O 4.082816 4.902827 4.695091 3.581285 2.315054 11 C 4.308031 3.778511 2.486716 1.468942 2.545128 12 C 5.189050 4.389275 3.015060 2.494606 3.738181 13 C 6.621252 5.837730 4.450981 3.845763 4.976389 14 O 7.166851 6.528096 5.157116 4.334524 5.273360 15 H 7.352774 6.451848 5.088533 4.687592 5.887215 16 H 5.096511 4.128554 2.843960 2.776478 4.084689 17 H 4.920253 4.589642 3.391160 2.202132 2.843146 18 H 3.396859 2.146115 1.085030 2.146392 3.377578 19 H 2.157278 1.086073 2.146347 3.422857 3.853835 20 H 1.085447 2.161608 3.403826 3.925994 3.392055 6 7 8 9 10 6 C 0.000000 7 H 1.082981 0.000000 8 N 2.434412 2.590998 0.000000 9 O 3.517576 3.773967 1.231496 0.000000 10 O 2.697776 2.353153 1.230031 2.177692 0.000000 11 C 3.823914 4.680383 3.006142 2.710278 4.181855 12 C 4.924981 5.843845 4.243129 3.766660 5.452967 13 C 6.256151 7.110536 5.186821 4.454962 6.358369 14 O 6.624778 7.378288 5.208745 4.376046 6.277443 15 H 7.109739 8.002726 6.175450 5.427347 7.371034 16 H 5.078767 6.061437 4.823761 4.471287 6.036121 17 H 4.202046 4.897436 2.821557 2.334691 3.893145 18 H 3.865346 4.947752 4.653397 4.903469 5.656368 19 H 3.394020 4.307002 5.325770 6.031906 5.964422 20 H 2.148825 2.499334 4.582280 5.628060 4.731190 11 12 13 14 15 11 C 0.000000 12 C 1.346967 0.000000 13 C 2.459454 1.479269 0.000000 14 O 2.867725 2.391302 1.217854 0.000000 15 H 3.413148 2.194509 1.110976 2.020563 0.000000 16 H 2.134153 1.088144 2.198722 3.315209 2.444880 17 H 1.085337 2.078272 2.617111 2.528674 3.707756 18 H 2.668633 2.732904 4.070599 4.908304 4.542537 19 H 4.632700 5.044528 6.465808 7.244749 6.958437 20 H 5.393383 6.253035 7.694565 8.250860 8.401784 16 17 18 19 20 16 H 0.000000 17 H 3.067068 0.000000 18 H 2.351267 3.644708 0.000000 19 H 4.615124 5.502191 2.463924 0.000000 20 H 6.100560 5.989034 4.296525 2.495530 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856565 -1.401110 -0.005427 2 6 0 -1.828549 -2.344357 -0.059746 3 6 0 -0.500268 -1.931883 -0.098470 4 6 0 -0.140266 -0.572059 -0.061424 5 6 0 -1.206339 0.352144 -0.009024 6 6 0 -2.541927 -0.046406 0.010149 7 1 0 -3.311644 0.714538 0.046854 8 7 0 -0.960738 1.803403 0.076554 9 8 0 0.137180 2.182921 0.485364 10 8 0 -1.876197 2.554278 -0.256758 11 6 0 1.275694 -0.192151 -0.153717 12 6 0 2.294985 -0.902143 0.367126 13 6 0 3.697463 -0.476063 0.167750 14 8 0 4.041766 0.475784 -0.509459 15 1 0 4.456914 -1.096432 0.689903 16 1 0 2.129751 -1.789857 0.974348 17 1 0 1.530949 0.719775 -0.683991 18 1 0 0.288392 -2.671132 -0.192361 19 1 0 -2.061377 -3.404840 -0.086621 20 1 0 -3.895164 -1.715570 0.019508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957016 0.5710434 0.3945727 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 724.4826856491 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.87D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.000825 0.000020 -0.005589 Ang= 0.65 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) = -627.465003395 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.000142472 -0.000174389 -0.000042089 2 6 -0.000342690 0.000048092 -0.000010395 3 6 -0.000066161 0.000106832 0.000464978 4 6 0.000271082 -0.000120412 -0.000543582 5 6 -0.000080774 0.000498846 -0.000515127 6 6 -0.000126344 -0.000080798 -0.000051120 7 1 0.000088117 0.000079396 0.000086204 8 7 0.000634566 -0.000783148 0.000749290 9 8 -0.000333938 0.000291187 0.000190729 10 8 -0.000314067 0.000180819 -0.000599954 11 6 0.000754327 -0.000047968 0.000058024 12 6 0.000170709 -0.000029033 0.000512029 13 6 0.000590203 -0.000111711 -0.000161116 14 8 -0.000548189 0.000111019 -0.000089704 15 1 -0.000419955 0.000054967 -0.000013805 16 1 -0.000092003 -0.000010961 -0.000137246 17 1 -0.000047970 -0.000084908 0.000075807 18 1 0.000113884 0.000075589 0.000039745 19 1 -0.000063803 -0.000003697 0.000013451 20 1 -0.000044520 0.000000279 -0.000026121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783148 RMS 0.000302227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754761 RMS 0.000236641 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 5 6 7 9 10 8 11 12 DE= -3.76D-04 DEPred=-3.77D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.5000D-01 5.2392D-01 Trust test= 9.97D-01 RLast= 1.75D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 -1 0 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00254 0.00633 0.01278 0.01323 Eigenvalues --- 0.01746 0.01758 0.01763 0.01765 0.01765 Eigenvalues --- 0.01767 0.01784 0.01845 0.01950 0.03144 Eigenvalues --- 0.07744 0.10309 0.13633 0.15759 0.15999 Eigenvalues --- 0.16002 0.16006 0.16019 0.16079 0.18681 Eigenvalues --- 0.21833 0.21998 0.22192 0.22676 0.23775 Eigenvalues --- 0.24394 0.25494 0.26749 0.28371 0.29661 Eigenvalues --- 0.32856 0.34384 0.34546 0.34802 0.34812 Eigenvalues --- 0.34813 0.34822 0.35127 0.36323 0.39019 Eigenvalues --- 0.41124 0.41473 0.41686 0.44900 0.52774 Eigenvalues --- 0.58158 0.65400 0.76132 0.82692 RFO step: Lambda=-3.36972477D-05 EMin= 2.34797612D-03 Quartic linear search produced a step of 0.03887. Iteration 1 RMS(Cart)= 0.00942026 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00006576 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63851 0.00017 -0.00003 0.00043 0.00041 2.63892 R2 2.62833 0.00026 0.00010 0.00061 0.00071 2.62903 R3 2.05120 0.00005 0.00001 0.00015 0.00016 2.05135 R4 2.62935 0.00039 0.00002 0.00109 0.00112 2.63046 R5 2.05238 0.00006 0.00001 0.00019 0.00020 2.05258 R6 2.65914 0.00042 -0.00004 0.00111 0.00106 2.66021 R7 2.05041 0.00003 0.00003 0.00002 0.00005 2.05046 R8 2.66807 0.00005 0.00010 0.00019 0.00029 2.66836 R9 2.77590 0.00048 -0.00013 0.00265 0.00253 2.77842 R10 2.63412 0.00017 0.00008 0.00023 0.00031 2.63443 R11 2.78617 -0.00022 0.00025 -0.00064 -0.00039 2.78578 R12 2.04654 -0.00008 -0.00004 -0.00017 -0.00020 2.04633 R13 2.32719 -0.00009 -0.00022 -0.00001 -0.00023 2.32696 R14 2.32442 0.00054 0.00009 0.00080 0.00089 2.32531 R15 2.54540 0.00007 -0.00006 0.00003 -0.00003 2.54537 R16 2.05099 -0.00003 -0.00003 -0.00012 -0.00016 2.05083 R17 2.79541 -0.00046 0.00005 -0.00141 -0.00136 2.79405 R18 2.05629 0.00000 0.00004 -0.00004 -0.00000 2.05629 R19 2.30141 -0.00046 0.00007 -0.00041 -0.00034 2.30107 R20 2.09944 -0.00000 -0.00002 -0.00015 -0.00017 2.09927 A1 2.08505 0.00000 0.00004 0.00014 0.00018 2.08522 A2 2.10561 -0.00000 -0.00006 -0.00006 -0.00012 2.10548 A3 2.09252 0.00000 0.00002 -0.00005 -0.00004 2.09248 A4 2.09867 -0.00010 0.00000 -0.00030 -0.00030 2.09837 A5 2.09759 0.00003 -0.00001 -0.00005 -0.00007 2.09753 A6 2.08682 0.00007 0.00001 0.00034 0.00036 2.08718 A7 2.12937 0.00003 -0.00004 -0.00004 -0.00009 2.12928 A8 2.08785 0.00011 0.00008 0.00074 0.00082 2.08867 A9 2.06544 -0.00013 -0.00004 -0.00074 -0.00079 2.06466 A10 2.02681 -0.00001 0.00012 0.00012 0.00023 2.02704 A11 2.08850 -0.00058 -0.00037 -0.00237 -0.00274 2.08575 A12 2.16624 0.00059 0.00024 0.00254 0.00278 2.16902 A13 2.13747 -0.00002 -0.00012 -0.00007 -0.00020 2.13727 A14 2.11847 -0.00042 0.00005 -0.00160 -0.00155 2.11692 A15 2.02667 0.00044 0.00006 0.00173 0.00179 2.02846 A16 2.08873 0.00011 -0.00001 0.00026 0.00025 2.08899 A17 2.12231 0.00004 -0.00000 0.00039 0.00039 2.12270 A18 2.07210 -0.00015 0.00001 -0.00067 -0.00066 2.07144 A19 2.06136 -0.00041 0.00018 -0.00133 -0.00116 2.06020 A20 2.05011 -0.00003 0.00012 -0.00067 -0.00056 2.04956 A21 2.17166 0.00044 -0.00030 0.00193 0.00162 2.17328 A22 2.17587 -0.00075 -0.00035 -0.00378 -0.00414 2.17172 A23 2.06543 0.00040 0.00017 0.00214 0.00230 2.06772 A24 2.04186 0.00036 0.00018 0.00158 0.00176 2.04362 A25 2.11006 0.00014 0.00004 0.00066 0.00070 2.11076 A26 2.13044 -0.00024 -0.00016 -0.00162 -0.00178 2.12866 A27 2.04222 0.00010 0.00012 0.00099 0.00111 2.04334 A28 2.17500 -0.00021 0.00018 -0.00132 -0.00117 2.17383 A29 2.00856 -0.00033 0.00005 -0.00173 -0.00171 2.00685 A30 2.09962 0.00053 -0.00014 0.00305 0.00287 2.10250 D1 -0.00042 -0.00007 0.00010 -0.00436 -0.00426 -0.00467 D2 -3.12647 -0.00006 0.00010 -0.00374 -0.00363 -3.13010 D3 3.13571 0.00001 0.00011 0.00020 0.00031 3.13602 D4 0.00966 0.00001 0.00011 0.00082 0.00093 0.01059 D5 -0.01615 0.00008 -0.00002 0.00434 0.00431 -0.01184 D6 3.13614 0.00009 -0.00001 0.00577 0.00576 -3.14129 D7 3.13086 0.00001 -0.00003 -0.00019 -0.00022 3.13065 D8 -0.00003 0.00002 -0.00001 0.00124 0.00123 0.00120 D9 0.01966 -0.00003 0.00002 -0.00183 -0.00181 0.01784 D10 -3.08656 -0.00002 0.00012 -0.00026 -0.00014 -3.08670 D11 -3.13739 -0.00004 0.00002 -0.00245 -0.00243 -3.13982 D12 0.03958 -0.00002 0.00012 -0.00088 -0.00076 0.03882 D13 -0.02087 0.00011 -0.00020 0.00758 0.00737 -0.01350 D14 -3.10346 0.00002 -0.00016 0.00225 0.00210 -3.10136 D15 3.08579 0.00010 -0.00030 0.00606 0.00575 3.09154 D16 0.00319 0.00001 -0.00025 0.00073 0.00048 0.00367 D17 0.00381 -0.00009 0.00029 -0.00761 -0.00732 -0.00351 D18 3.10732 -0.00006 0.00008 -0.00577 -0.00569 3.10163 D19 3.08347 -0.00004 0.00021 -0.00220 -0.00198 3.08149 D20 -0.09620 -0.00001 0.00001 -0.00036 -0.00035 -0.09655 D21 -0.60682 0.00012 -0.00007 0.00216 0.00209 -0.60472 D22 2.52584 -0.00003 0.00012 -0.00634 -0.00623 2.51961 D23 2.59876 0.00005 -0.00001 -0.00351 -0.00352 2.59524 D24 -0.55177 -0.00010 0.00018 -0.01202 -0.01184 -0.56361 D25 0.01452 -0.00000 -0.00018 0.00182 0.00165 0.01616 D26 -3.13746 -0.00001 -0.00020 0.00044 0.00025 -3.13722 D27 -3.09087 -0.00001 0.00002 0.00014 0.00016 -3.09071 D28 0.04034 -0.00002 0.00000 -0.00124 -0.00124 0.03910 D29 -0.36131 -0.00032 0.00330 0.01064 0.01395 -0.34736 D30 2.79071 0.00041 0.00288 0.01813 0.02101 2.81172 D31 2.74450 -0.00030 0.00311 0.01234 0.01544 2.75994 D32 -0.38667 0.00042 0.00268 0.01982 0.02251 -0.36416 D33 3.08883 -0.00012 0.00002 -0.00604 -0.00601 3.08282 D34 -0.08625 -0.00008 -0.00019 -0.00452 -0.00471 -0.09096 D35 -0.04394 0.00003 -0.00016 0.00236 0.00220 -0.04174 D36 3.06417 0.00006 -0.00037 0.00388 0.00350 3.06768 D37 -0.06271 -0.00006 -0.00175 0.00719 0.00544 -0.05726 D38 3.07969 0.00012 0.00111 0.00863 0.00974 3.08942 D39 3.11074 -0.00009 -0.00155 0.00580 0.00425 3.11499 D40 -0.03006 0.00009 0.00131 0.00724 0.00855 -0.02151 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.045258 0.001800 NO RMS Displacement 0.009425 0.001200 NO Predicted change in Energy=-1.730151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071566 -0.022154 -0.010861 2 6 0 0.066521 -0.066572 1.384877 3 6 0 1.266659 -0.079060 2.089949 4 6 0 2.514251 -0.026760 1.439981 5 6 0 2.479199 0.022096 0.029227 6 6 0 1.285095 0.015148 -0.690170 7 1 0 1.329567 0.050368 -1.771555 8 7 0 3.717009 0.129593 -0.764156 9 8 0 4.730792 0.544707 -0.201835 10 8 0 3.658110 -0.185861 -1.952076 11 6 0 3.748713 -0.094461 2.235744 12 6 0 3.892528 0.437105 3.464986 13 6 0 5.146656 0.259937 4.227796 14 8 0 6.095893 -0.403526 3.851637 15 1 0 5.177738 0.782616 5.207546 16 1 0 3.111459 1.036492 3.928368 17 1 0 4.603516 -0.618919 1.820978 18 1 0 1.253368 -0.165306 3.171491 19 1 0 -0.874115 -0.106761 1.926512 20 1 0 -0.860361 -0.017372 -0.567515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396454 0.000000 3 C 2.417620 1.391981 0.000000 4 C 2.841069 2.448674 1.407721 0.000000 5 C 2.408373 2.768874 2.393127 1.412035 0.000000 6 C 1.391224 2.407783 2.781775 2.459700 1.394082 7 H 2.165149 3.401768 3.864185 3.423944 2.136650 8 N 3.725551 4.240623 3.767448 2.515809 1.474173 9 O 4.697466 4.964548 4.200188 2.816947 2.322969 10 O 4.081472 4.903978 4.697702 3.583264 2.314874 11 C 4.309741 3.779324 2.486380 1.470278 2.548326 12 C 5.185767 4.383933 3.008711 2.493083 3.738204 13 C 6.618332 5.830657 4.442937 3.844952 4.979947 14 O 7.166369 6.523171 5.150760 4.334304 5.279436 15 H 7.345231 6.438824 5.075278 4.684421 5.888590 16 H 5.087160 4.117978 2.833289 2.771142 4.078241 17 H 4.924463 4.591252 3.390931 2.204731 2.852016 18 H 3.397722 2.147171 1.085057 2.146426 3.378106 19 H 2.157518 1.086177 2.147182 3.424053 3.854998 20 H 1.085529 2.161797 3.404428 3.926593 3.392686 6 7 8 9 10 6 C 0.000000 7 H 1.082873 0.000000 8 N 2.435729 2.592491 0.000000 9 O 3.520189 3.778455 1.231374 0.000000 10 O 2.695183 2.347446 1.230502 2.178927 0.000000 11 C 3.826539 4.683128 3.008422 2.704590 4.189797 12 C 4.923624 5.842919 4.243938 3.762956 5.457801 13 C 6.257632 7.113811 5.194272 4.458213 6.372230 14 O 6.629259 7.385403 5.220043 4.381014 6.298671 15 H 7.108075 8.003279 6.182345 5.433025 7.382913 16 H 5.070467 6.052826 4.817565 4.463481 6.030969 17 H 4.209492 4.906423 2.833563 2.337091 3.913728 18 H 3.866005 4.948336 4.652505 4.896521 5.659871 19 H 3.394712 4.307738 5.326723 6.030693 5.965800 20 H 2.149205 2.500017 4.583948 5.631220 4.728845 11 12 13 14 15 11 C 0.000000 12 C 1.346952 0.000000 13 C 2.459291 1.478548 0.000000 14 O 2.866337 2.389765 1.217673 0.000000 15 H 3.412182 2.192638 1.110888 2.021987 0.000000 16 H 2.133101 1.088143 2.198800 3.314571 2.443411 17 H 1.085254 2.079291 2.619190 2.529261 3.709835 18 H 2.665968 2.722904 4.056390 4.895855 4.521588 19 H 4.633175 5.038212 6.456010 7.237071 6.941261 20 H 5.395161 6.249605 7.691304 8.250302 8.393447 16 17 18 19 20 16 H 0.000000 17 H 3.067199 0.000000 18 H 2.338735 3.640487 0.000000 19 H 4.604265 5.502535 2.465681 0.000000 20 H 6.090890 5.993389 4.297662 2.495666 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848982 -1.413735 -0.011143 2 6 0 -1.814948 -2.351119 -0.057729 3 6 0 -0.488611 -1.930213 -0.093515 4 6 0 -0.137418 -0.567340 -0.063198 5 6 0 -1.209359 0.350322 -0.011411 6 6 0 -2.542581 -0.056766 0.004855 7 1 0 -3.316604 0.699670 0.041006 8 7 0 -0.970614 1.802494 0.074507 9 8 0 0.130798 2.185664 0.469921 10 8 0 -1.897709 2.548850 -0.237875 11 6 0 1.278559 -0.182238 -0.154969 12 6 0 2.296070 -0.890343 0.371853 13 6 0 3.699201 -0.469972 0.170324 14 8 0 4.044913 0.478952 -0.509936 15 1 0 4.455696 -1.095228 0.690748 16 1 0 2.126757 -1.773339 0.984802 17 1 0 1.534325 0.724034 -0.694442 18 1 0 0.305678 -2.664213 -0.181259 19 1 0 -2.041381 -3.413167 -0.081427 20 1 0 -3.885779 -1.734518 0.011746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964155 0.5706036 0.3942519 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 724.4410604055 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000192 0.000047 -0.001770 Ang= 0.20 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) = -627.465018130 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000112188 0.000137103 -0.000005659 2 6 0.000094462 -0.000044305 0.000032171 3 6 -0.000086118 -0.000160445 -0.000090649 4 6 0.000221279 0.000358725 -0.000125571 5 6 -0.000034544 -0.000132535 0.000030191 6 6 -0.000226771 -0.000026368 0.000171319 7 1 0.000033146 0.000015148 0.000036961 8 7 -0.000356378 0.000019467 0.000068971 9 8 0.000052226 -0.000073202 -0.000179580 10 8 0.000331056 0.000053816 0.000081884 11 6 -0.000208236 -0.000293692 -0.000069828 12 6 0.000055338 0.000207988 0.000181930 13 6 0.000102699 -0.000316452 -0.000111204 14 8 -0.000075564 0.000136222 0.000095273 15 1 -0.000002584 0.000106476 0.000036909 16 1 0.000016657 0.000011493 -0.000034381 17 1 -0.000049252 0.000054603 -0.000065645 18 1 -0.000016460 -0.000011025 -0.000046349 19 1 0.000019656 0.000013732 0.000003569 20 1 0.000017201 -0.000056750 -0.000010312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358725 RMS 0.000133835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395860 RMS 0.000087200 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 5 6 7 9 10 8 11 12 13 DE= -1.47D-05 DEPred=-1.73D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 2.5227D-01 1.4176D-01 Trust test= 8.52D-01 RLast= 4.73D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 -1 -1 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00219 0.00244 0.00654 0.01323 0.01360 Eigenvalues --- 0.01748 0.01754 0.01761 0.01765 0.01766 Eigenvalues --- 0.01768 0.01830 0.01925 0.02041 0.03114 Eigenvalues --- 0.07794 0.10695 0.13827 0.15346 0.15949 Eigenvalues --- 0.16001 0.16008 0.16019 0.16065 0.18862 Eigenvalues --- 0.21674 0.21998 0.22183 0.22504 0.23425 Eigenvalues --- 0.24403 0.25227 0.26970 0.28412 0.29600 Eigenvalues --- 0.33698 0.34441 0.34734 0.34809 0.34812 Eigenvalues --- 0.34818 0.34832 0.35320 0.36440 0.39286 Eigenvalues --- 0.41403 0.41453 0.41716 0.45037 0.52682 Eigenvalues --- 0.59027 0.65669 0.76075 0.82765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-6.23138389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23182 -0.23182 Iteration 1 RMS(Cart)= 0.00734416 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00004635 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 -0.00008 0.00009 -0.00023 -0.00014 2.63878 R2 2.62903 -0.00016 0.00016 -0.00039 -0.00023 2.62880 R3 2.05135 -0.00001 0.00004 -0.00004 -0.00000 2.05135 R4 2.63046 -0.00016 0.00026 -0.00040 -0.00014 2.63032 R5 2.05258 -0.00002 0.00005 -0.00006 -0.00001 2.05256 R6 2.66021 -0.00001 0.00025 -0.00023 0.00001 2.66022 R7 2.05046 -0.00004 0.00001 -0.00007 -0.00006 2.05040 R8 2.66836 -0.00012 0.00007 -0.00031 -0.00025 2.66811 R9 2.77842 -0.00011 0.00059 -0.00071 -0.00013 2.77829 R10 2.63443 -0.00000 0.00007 -0.00009 -0.00002 2.63442 R11 2.78578 0.00004 -0.00009 0.00004 -0.00005 2.78574 R12 2.04633 -0.00004 -0.00005 -0.00007 -0.00011 2.04622 R13 2.32696 -0.00006 -0.00005 -0.00040 -0.00046 2.32650 R14 2.32531 -0.00011 0.00021 -0.00022 -0.00002 2.32529 R15 2.54537 0.00022 -0.00001 0.00029 0.00028 2.54565 R16 2.05083 -0.00004 -0.00004 -0.00003 -0.00007 2.05077 R17 2.79405 0.00004 -0.00032 0.00012 -0.00019 2.79386 R18 2.05629 -0.00002 -0.00000 -0.00003 -0.00003 2.05627 R19 2.30107 -0.00016 -0.00008 -0.00025 -0.00033 2.30073 R20 2.09927 0.00008 -0.00004 0.00023 0.00019 2.09947 A1 2.08522 -0.00001 0.00004 -0.00008 -0.00004 2.08518 A2 2.10548 0.00002 -0.00003 0.00013 0.00010 2.10558 A3 2.09248 -0.00001 -0.00001 -0.00006 -0.00007 2.09241 A4 2.09837 -0.00002 -0.00007 -0.00005 -0.00012 2.09824 A5 2.09753 0.00002 -0.00002 0.00013 0.00011 2.09764 A6 2.08718 -0.00000 0.00008 -0.00007 0.00002 2.08720 A7 2.12928 0.00005 -0.00002 0.00017 0.00015 2.12943 A8 2.08867 -0.00004 0.00019 -0.00010 0.00009 2.08876 A9 2.06466 -0.00001 -0.00018 -0.00004 -0.00022 2.06444 A10 2.02704 -0.00003 0.00005 -0.00010 -0.00005 2.02699 A11 2.08575 -0.00008 -0.00064 -0.00038 -0.00102 2.08473 A12 2.16902 0.00010 0.00065 0.00022 0.00086 2.16988 A13 2.13727 -0.00005 -0.00005 -0.00009 -0.00014 2.13713 A14 2.11692 -0.00013 -0.00036 -0.00045 -0.00081 2.11611 A15 2.02846 0.00018 0.00042 0.00051 0.00092 2.02938 A16 2.08899 0.00006 0.00006 0.00014 0.00020 2.08919 A17 2.12270 0.00001 0.00009 0.00012 0.00021 2.12290 A18 2.07144 -0.00006 -0.00015 -0.00025 -0.00041 2.07103 A19 2.06020 0.00004 -0.00027 0.00026 -0.00001 2.06019 A20 2.04956 0.00036 -0.00013 0.00133 0.00120 2.05076 A21 2.17328 -0.00040 0.00037 -0.00155 -0.00118 2.17210 A22 2.17172 0.00002 -0.00096 0.00014 -0.00082 2.17090 A23 2.06772 -0.00008 0.00053 -0.00048 0.00005 2.06777 A24 2.04362 0.00006 0.00041 0.00039 0.00080 2.04442 A25 2.11076 0.00010 0.00016 0.00039 0.00055 2.11132 A26 2.12866 -0.00007 -0.00041 -0.00029 -0.00070 2.12796 A27 2.04334 -0.00003 0.00026 -0.00012 0.00014 2.04348 A28 2.17383 0.00014 -0.00027 0.00057 0.00030 2.17412 A29 2.00685 -0.00010 -0.00040 -0.00043 -0.00083 2.00602 A30 2.10250 -0.00003 0.00067 -0.00013 0.00054 2.10303 D1 -0.00467 0.00003 -0.00099 0.00224 0.00126 -0.00342 D2 -3.13010 0.00002 -0.00084 0.00181 0.00097 -3.12913 D3 3.13602 -0.00002 0.00007 -0.00103 -0.00095 3.13507 D4 0.01059 -0.00003 0.00022 -0.00146 -0.00124 0.00935 D5 -0.01184 -0.00002 0.00100 -0.00172 -0.00072 -0.01256 D6 -3.14129 -0.00002 0.00134 -0.00215 -0.00081 3.14108 D7 3.13065 0.00003 -0.00005 0.00152 0.00147 3.13212 D8 0.00120 0.00003 0.00028 0.00109 0.00138 0.00257 D9 0.01784 0.00001 -0.00042 0.00086 0.00044 0.01829 D10 -3.08670 0.00000 -0.00003 -0.00006 -0.00009 -3.08680 D11 -3.13982 0.00002 -0.00056 0.00129 0.00073 -3.13909 D12 0.03882 0.00001 -0.00018 0.00037 0.00019 0.03901 D13 -0.01350 -0.00005 0.00171 -0.00424 -0.00253 -0.01603 D14 -3.10136 0.00002 0.00049 0.00101 0.00150 -3.09986 D15 3.09154 -0.00004 0.00133 -0.00333 -0.00200 3.08954 D16 0.00367 0.00003 0.00011 0.00192 0.00204 0.00571 D17 -0.00351 0.00006 -0.00170 0.00479 0.00310 -0.00041 D18 3.10163 0.00004 -0.00132 0.00353 0.00221 3.10383 D19 3.08149 -0.00002 -0.00046 -0.00077 -0.00123 3.08027 D20 -0.09655 -0.00004 -0.00008 -0.00203 -0.00212 -0.09867 D21 -0.60472 -0.00013 0.00049 -0.01485 -0.01437 -0.61909 D22 2.51961 -0.00005 -0.00144 -0.01079 -0.01224 2.50737 D23 2.59524 -0.00005 -0.00082 -0.00913 -0.00994 2.58530 D24 -0.56361 0.00003 -0.00274 -0.00507 -0.00782 -0.57142 D25 0.01616 -0.00002 0.00038 -0.00192 -0.00154 0.01462 D26 -3.13722 -0.00002 0.00006 -0.00150 -0.00144 -3.13866 D27 -3.09071 -0.00000 0.00004 -0.00069 -0.00066 -3.09136 D28 0.03910 -0.00000 -0.00029 -0.00027 -0.00056 0.03854 D29 -0.34736 0.00005 0.00323 0.00544 0.00867 -0.33869 D30 2.81172 -0.00004 0.00487 0.00290 0.00777 2.81948 D31 2.75994 0.00003 0.00358 0.00423 0.00781 2.76776 D32 -0.36416 -0.00006 0.00522 0.00169 0.00691 -0.35725 D33 3.08282 0.00001 -0.00139 0.00156 0.00016 3.08298 D34 -0.09096 0.00000 -0.00109 0.00106 -0.00003 -0.09099 D35 -0.04174 -0.00006 0.00051 -0.00244 -0.00193 -0.04367 D36 3.06768 -0.00007 0.00081 -0.00294 -0.00213 3.06555 D37 -0.05726 0.00003 0.00126 -0.00585 -0.00459 -0.06185 D38 3.08942 -0.00007 0.00226 -0.00754 -0.00528 3.08414 D39 3.11499 0.00004 0.00099 -0.00537 -0.00439 3.11060 D40 -0.02151 -0.00006 0.00198 -0.00707 -0.00508 -0.02659 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.025478 0.001800 NO RMS Displacement 0.007345 0.001200 NO Predicted change in Energy=-3.116732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071189 -0.021292 -0.010330 2 6 0 0.066419 -0.070124 1.385190 3 6 0 1.266705 -0.083647 2.089839 4 6 0 2.514150 -0.027535 1.439890 5 6 0 2.478854 0.023061 0.029334 6 6 0 1.284510 0.017831 -0.689660 7 1 0 1.329043 0.055712 -1.770893 8 7 0 3.717133 0.131764 -0.763106 9 8 0 4.732563 0.537380 -0.197364 10 8 0 3.658500 -0.173840 -1.953601 11 6 0 3.747927 -0.098582 2.236297 12 6 0 3.894468 0.441164 3.461809 13 6 0 5.146369 0.261525 4.227494 14 8 0 6.089872 -0.414564 3.860068 15 1 0 5.180958 0.796099 5.200804 16 1 0 3.116823 1.049365 3.919396 17 1 0 4.599563 -0.630529 1.824655 18 1 0 1.253907 -0.173228 3.171084 19 1 0 -0.874029 -0.112689 1.926956 20 1 0 -0.860762 -0.016559 -0.566939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396382 0.000000 3 C 2.417406 1.391905 0.000000 4 C 2.840992 2.448713 1.407729 0.000000 5 C 2.408400 2.768912 2.392984 1.411905 0.000000 6 C 1.391102 2.407589 2.781408 2.459484 1.394073 7 H 2.165112 3.401605 3.863749 3.423527 2.136340 8 N 3.725990 4.240713 3.767000 2.515101 1.474148 9 O 4.698457 4.964518 4.198707 2.814443 2.322740 10 O 4.082692 4.905235 4.698747 3.584233 2.315679 11 C 4.309490 3.778717 2.485586 1.470210 2.548731 12 C 5.185274 4.384943 3.010459 2.492611 3.736396 13 C 6.617898 5.830487 4.443029 3.844849 4.979663 14 O 7.166532 6.521170 5.148414 4.335071 5.282565 15 H 7.343962 6.439548 5.076755 4.683451 5.885836 16 H 5.085758 4.120731 2.837945 2.769635 4.073437 17 H 4.923871 4.588745 3.387823 2.204675 2.854429 18 H 3.397543 2.147133 1.085026 2.146269 3.377813 19 H 2.157514 1.086169 2.147118 3.424068 3.855025 20 H 1.085528 2.161791 3.404274 3.926515 3.392661 6 7 8 9 10 6 C 0.000000 7 H 1.082813 0.000000 8 N 2.436397 2.593143 0.000000 9 O 3.521556 3.780469 1.231132 0.000000 10 O 2.696315 2.347860 1.230492 2.178030 0.000000 11 C 3.826644 4.683202 3.008392 2.701233 4.191528 12 C 4.921970 5.840475 4.239938 3.755158 5.455325 13 C 6.257136 7.113015 5.192845 4.452718 6.372537 14 O 6.631629 7.388801 5.225142 4.383063 6.306209 15 H 7.105321 7.999374 6.176759 5.422934 7.378630 16 H 5.066047 6.046726 4.809177 4.452017 6.023433 17 H 4.210906 4.908685 2.838359 2.338859 3.920381 18 H 3.865590 4.947848 4.651704 4.894125 5.660784 19 H 3.394555 4.307665 5.326814 6.030688 5.967100 20 H 2.149054 2.499996 4.584496 5.632825 4.729831 11 12 13 14 15 11 C 0.000000 12 C 1.347100 0.000000 13 C 2.459712 1.478445 0.000000 14 O 2.867261 2.389704 1.217496 0.000000 15 H 3.412087 2.192064 1.110990 2.022228 0.000000 16 H 2.132814 1.088130 2.198789 3.314458 2.442705 17 H 1.085219 2.079893 2.620761 2.531910 3.711020 18 H 2.664496 2.726639 4.056633 4.890757 4.525604 19 H 4.632318 5.039949 6.455827 7.233531 6.943115 20 H 5.394894 6.249202 7.690874 8.250341 8.392238 16 17 18 19 20 16 H 0.000000 17 H 3.067328 0.000000 18 H 2.350566 3.635300 0.000000 19 H 4.609456 5.498984 2.465691 0.000000 20 H 6.089711 5.992648 4.297579 2.495782 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848434 -1.415157 -0.010979 2 6 0 -1.813867 -2.351724 -0.059904 3 6 0 -0.487959 -1.929740 -0.095901 4 6 0 -0.137593 -0.566706 -0.062971 5 6 0 -1.210090 0.350124 -0.011534 6 6 0 -2.542939 -0.058115 0.005605 7 1 0 -3.317231 0.697909 0.042796 8 7 0 -0.971211 1.802262 0.074168 9 8 0 0.133124 2.185305 0.460702 10 8 0 -1.900029 2.549799 -0.230128 11 6 0 1.278239 -0.181902 -0.157119 12 6 0 2.294773 -0.884208 0.379634 13 6 0 3.698488 -0.466893 0.176578 14 8 0 4.046849 0.471180 -0.516937 15 1 0 4.452520 -1.084059 0.710282 16 1 0 2.123437 -1.760063 1.002167 17 1 0 1.534144 0.719353 -0.704798 18 1 0 0.306892 -2.662875 -0.185375 19 1 0 -2.039490 -3.413905 -0.084999 20 1 0 -3.885058 -1.736542 0.011207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968637 0.5704205 0.3942805 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 724.4751825813 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000306 0.000011 -0.000041 Ang= 0.04 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) = -627.465020687 A.U. after 11 cycles NFock= 11 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 0.000030549 -0.000017100 -0.000028135 2 6 0.000034477 0.000007561 0.000009617 3 6 -0.000006666 0.000032829 0.000003133 4 6 0.000029327 -0.000146907 -0.000104591 5 6 0.000008526 0.000018601 0.000008186 6 6 -0.000059436 0.000005414 0.000062373 7 1 0.000017194 0.000006389 -0.000023136 8 7 -0.000324547 -0.000063389 -0.000176790 9 8 0.000300444 0.000107257 0.000144145 10 8 -0.000014292 -0.000014983 0.000051798 11 6 -0.000028736 0.000085918 0.000074847 12 6 -0.000062142 0.000008831 -0.000027153 13 6 -0.000089226 -0.000063872 -0.000004385 14 8 0.000110231 0.000009572 0.000018459 15 1 0.000058618 0.000023572 0.000044160 16 1 -0.000013686 0.000008092 -0.000020783 17 1 -0.000021497 -0.000030173 -0.000023780 18 1 0.000005971 0.000019829 -0.000004968 19 1 0.000012888 -0.000002153 0.000002043 20 1 0.000012006 0.000004714 -0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324547 RMS 0.000078045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349195 RMS 0.000049067 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 5 6 7 9 10 8 11 12 13 14 DE= -2.56D-06 DEPred=-3.12D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 2.5227D-01 9.1321D-02 Trust test= 8.20D-01 RLast= 3.04D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 0 -1 -1 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00214 0.00263 0.00652 0.01320 0.01472 Eigenvalues --- 0.01736 0.01754 0.01761 0.01765 0.01767 Eigenvalues --- 0.01767 0.01835 0.01937 0.02198 0.03161 Eigenvalues --- 0.07765 0.10757 0.13831 0.15041 0.15921 Eigenvalues --- 0.16001 0.16016 0.16020 0.16150 0.19028 Eigenvalues --- 0.21070 0.21965 0.22159 0.22325 0.23403 Eigenvalues --- 0.24333 0.24781 0.26770 0.28659 0.29574 Eigenvalues --- 0.33551 0.34467 0.34701 0.34811 0.34812 Eigenvalues --- 0.34817 0.34887 0.35273 0.36642 0.39215 Eigenvalues --- 0.41129 0.41451 0.41718 0.45378 0.54074 Eigenvalues --- 0.61100 0.65395 0.76337 0.83267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-8.27154168D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86342 0.18425 -0.04768 Iteration 1 RMS(Cart)= 0.00097598 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 -0.00000 0.00004 -0.00003 0.00001 2.63878 R2 2.62880 -0.00006 0.00006 -0.00021 -0.00014 2.62866 R3 2.05135 -0.00001 0.00001 -0.00003 -0.00002 2.05133 R4 2.63032 -0.00004 0.00007 -0.00016 -0.00009 2.63023 R5 2.05256 -0.00001 0.00001 -0.00004 -0.00003 2.05254 R6 2.66022 -0.00003 0.00005 -0.00012 -0.00007 2.66015 R7 2.05040 -0.00001 0.00001 -0.00003 -0.00002 2.05038 R8 2.66811 -0.00003 0.00005 -0.00019 -0.00014 2.66797 R9 2.77829 -0.00001 0.00014 -0.00019 -0.00005 2.77824 R10 2.63442 -0.00001 0.00002 -0.00004 -0.00002 2.63439 R11 2.78574 -0.00004 -0.00001 -0.00018 -0.00019 2.78555 R12 2.04622 0.00002 0.00001 0.00005 0.00006 2.04628 R13 2.32650 0.00035 0.00005 0.00054 0.00059 2.32710 R14 2.32529 -0.00005 0.00004 -0.00013 -0.00008 2.32521 R15 2.54565 0.00000 -0.00004 0.00005 0.00001 2.54566 R16 2.05077 0.00001 0.00000 0.00004 0.00004 2.05080 R17 2.79386 0.00010 -0.00004 0.00035 0.00031 2.79417 R18 2.05627 0.00001 0.00000 0.00000 0.00001 2.05627 R19 2.30073 0.00007 0.00003 0.00003 0.00006 2.30080 R20 2.09947 0.00005 -0.00003 0.00016 0.00012 2.09959 A1 2.08518 -0.00001 0.00001 -0.00006 -0.00005 2.08513 A2 2.10558 0.00002 -0.00002 0.00011 0.00009 2.10567 A3 2.09241 -0.00000 0.00001 -0.00005 -0.00004 2.09238 A4 2.09824 0.00000 0.00000 0.00001 0.00001 2.09826 A5 2.09764 0.00001 -0.00002 0.00007 0.00005 2.09769 A6 2.08720 -0.00001 0.00001 -0.00007 -0.00006 2.08714 A7 2.12943 0.00001 -0.00002 0.00003 0.00000 2.12943 A8 2.08876 0.00000 0.00003 0.00000 0.00003 2.08879 A9 2.06444 -0.00001 -0.00001 -0.00002 -0.00002 2.06441 A10 2.02699 -0.00001 0.00002 -0.00001 0.00001 2.02700 A11 2.08473 -0.00010 0.00001 -0.00021 -0.00020 2.08453 A12 2.16988 0.00011 0.00002 0.00026 0.00027 2.17016 A13 2.13713 -0.00000 0.00001 -0.00002 -0.00001 2.13712 A14 2.11611 0.00005 0.00004 -0.00003 0.00001 2.11612 A15 2.02938 -0.00005 -0.00004 0.00004 -0.00000 2.02938 A16 2.08919 0.00001 -0.00002 0.00006 0.00005 2.08924 A17 2.12290 0.00001 -0.00001 0.00008 0.00007 2.12297 A18 2.07103 -0.00002 0.00002 -0.00014 -0.00011 2.07092 A19 2.06019 0.00005 -0.00005 0.00013 0.00008 2.06027 A20 2.05076 -0.00005 -0.00019 0.00022 0.00003 2.05079 A21 2.17210 0.00000 0.00024 -0.00034 -0.00010 2.17200 A22 2.17090 -0.00001 -0.00008 0.00004 -0.00005 2.17085 A23 2.06777 -0.00003 0.00010 -0.00034 -0.00024 2.06753 A24 2.04442 0.00005 -0.00003 0.00031 0.00028 2.04470 A25 2.11132 0.00004 -0.00004 0.00022 0.00018 2.11149 A26 2.12796 -0.00004 0.00001 -0.00025 -0.00024 2.12772 A27 2.04348 0.00000 0.00003 0.00002 0.00005 2.04353 A28 2.17412 0.00007 -0.00010 0.00037 0.00027 2.17440 A29 2.00602 0.00002 0.00003 0.00008 0.00011 2.00613 A30 2.10303 -0.00009 0.00006 -0.00045 -0.00038 2.10265 D1 -0.00342 -0.00001 -0.00037 0.00014 -0.00023 -0.00365 D2 -3.12913 -0.00001 -0.00031 -0.00013 -0.00044 -3.12957 D3 3.13507 0.00000 0.00015 -0.00004 0.00010 3.13517 D4 0.00935 0.00000 0.00021 -0.00032 -0.00010 0.00925 D5 -0.01256 0.00001 0.00030 0.00008 0.00038 -0.01218 D6 3.14108 0.00001 0.00039 0.00009 0.00048 3.14156 D7 3.13212 -0.00000 -0.00021 0.00026 0.00005 3.13217 D8 0.00257 0.00000 -0.00013 0.00028 0.00015 0.00272 D9 0.01829 -0.00001 -0.00015 -0.00023 -0.00037 0.01791 D10 -3.08680 -0.00001 0.00001 -0.00064 -0.00064 -3.08744 D11 -3.13909 -0.00001 -0.00022 0.00005 -0.00017 -3.13926 D12 0.03901 -0.00001 -0.00006 -0.00037 -0.00043 0.03858 D13 -0.01603 0.00002 0.00070 0.00008 0.00078 -0.01525 D14 -3.09986 -0.00001 -0.00010 -0.00069 -0.00080 -3.10066 D15 3.08954 0.00002 0.00055 0.00049 0.00104 3.09058 D16 0.00571 -0.00001 -0.00026 -0.00029 -0.00054 0.00517 D17 -0.00041 -0.00002 -0.00077 0.00014 -0.00063 -0.00104 D18 3.10383 -0.00002 -0.00057 -0.00024 -0.00081 3.10302 D19 3.08027 0.00001 0.00007 0.00095 0.00102 3.08129 D20 -0.09867 0.00001 0.00027 0.00057 0.00084 -0.09783 D21 -0.61909 0.00003 0.00206 -0.00084 0.00122 -0.61787 D22 2.50737 0.00001 0.00137 -0.00050 0.00087 2.50825 D23 2.58530 -0.00001 0.00119 -0.00168 -0.00048 2.58481 D24 -0.57142 -0.00002 0.00050 -0.00133 -0.00083 -0.57225 D25 0.01462 0.00000 0.00029 -0.00023 0.00006 0.01469 D26 -3.13866 0.00000 0.00021 -0.00024 -0.00003 -3.13869 D27 -3.09136 0.00001 0.00010 0.00014 0.00024 -3.09113 D28 0.03854 0.00000 0.00002 0.00013 0.00014 0.03868 D29 -0.33869 0.00001 -0.00052 -0.00011 -0.00063 -0.33932 D30 2.81948 -0.00002 -0.00006 -0.00085 -0.00091 2.81858 D31 2.76776 0.00001 -0.00033 -0.00047 -0.00080 2.76696 D32 -0.35725 -0.00002 0.00013 -0.00121 -0.00108 -0.35833 D33 3.08298 0.00000 -0.00031 0.00045 0.00014 3.08312 D34 -0.09099 -0.00000 -0.00022 0.00010 -0.00012 -0.09111 D35 -0.04367 0.00002 0.00037 0.00012 0.00048 -0.04318 D36 3.06555 0.00001 0.00046 -0.00023 0.00023 3.06578 D37 -0.06185 0.00004 0.00089 0.00156 0.00245 -0.05940 D38 3.08414 -0.00002 0.00119 0.00065 0.00183 3.08597 D39 3.11060 0.00004 0.00080 0.00190 0.00270 3.11330 D40 -0.02659 -0.00002 0.00110 0.00098 0.00208 -0.02451 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005597 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-4.135183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071213 -0.021003 -0.010173 2 6 0 0.066675 -0.069883 1.385349 3 6 0 1.267034 -0.083875 2.089774 4 6 0 2.514367 -0.028649 1.439615 5 6 0 2.478853 0.022549 0.029162 6 6 0 1.284389 0.017972 -0.689613 7 1 0 1.328865 0.056327 -1.770863 8 7 0 3.716925 0.131444 -0.763389 9 8 0 4.732642 0.537441 -0.197753 10 8 0 3.658322 -0.174563 -1.953737 11 6 0 3.748059 -0.099160 2.236152 12 6 0 3.894146 0.440638 3.461698 13 6 0 5.146115 0.261846 4.227792 14 8 0 6.091319 -0.411603 3.859780 15 1 0 5.179491 0.794986 5.202004 16 1 0 3.116034 1.048524 3.918918 17 1 0 4.599756 -0.631053 1.824515 18 1 0 1.254396 -0.172892 3.171057 19 1 0 -0.873657 -0.111928 1.927328 20 1 0 -0.860780 -0.015807 -0.566690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396385 0.000000 3 C 2.417378 1.391859 0.000000 4 C 2.840942 2.448642 1.407692 0.000000 5 C 2.408356 2.768825 2.392896 1.411828 0.000000 6 C 1.391027 2.407491 2.781306 2.459397 1.394060 7 H 2.165109 3.401577 3.863676 3.423420 2.136283 8 N 3.725828 4.240511 3.766811 2.514955 1.474048 9 O 4.698507 4.964504 4.198720 2.814635 2.322965 10 O 4.082693 4.905139 4.698560 3.583959 2.315576 11 C 4.309441 3.778533 2.485386 1.470182 2.548823 12 C 5.184768 4.384221 3.009819 2.492557 3.736329 13 C 6.617778 5.830115 4.442737 3.845050 4.979963 14 O 7.167342 6.521957 5.149180 4.335716 5.283184 15 H 7.343510 6.438614 5.075992 4.683677 5.886289 16 H 5.084543 4.119272 2.836706 2.769341 4.072938 17 H 4.924017 4.588747 3.387743 2.204514 2.854595 18 H 3.397531 2.147102 1.085015 2.146212 3.377720 19 H 2.157535 1.086155 2.147029 3.423961 3.854924 20 H 1.085517 2.161840 3.404265 3.926455 3.392589 6 7 8 9 10 6 C 0.000000 7 H 1.082843 0.000000 8 N 2.436298 2.592966 0.000000 9 O 3.521679 3.780455 1.231446 0.000000 10 O 2.696412 2.348004 1.230449 2.178209 0.000000 11 C 3.826681 4.683251 3.008553 2.701584 4.191528 12 C 4.921673 5.840210 4.240090 3.755533 5.455367 13 C 6.257257 7.113191 5.193406 4.453353 6.373012 14 O 6.632352 7.389456 5.225546 4.382951 6.306556 15 H 7.105401 7.999613 6.177807 5.424332 7.379608 16 H 5.065128 6.045828 4.808961 4.452146 6.023131 17 H 4.211143 4.908967 2.838667 2.339359 3.920442 18 H 3.865502 4.947793 4.651508 4.894042 5.660599 19 H 3.394469 4.307671 5.326596 6.030608 5.967028 20 H 2.148954 2.499957 4.584295 5.632812 4.729840 11 12 13 14 15 11 C 0.000000 12 C 1.347103 0.000000 13 C 2.459983 1.478611 0.000000 14 O 2.867867 2.390053 1.217529 0.000000 15 H 3.412444 2.192336 1.111055 2.022091 0.000000 16 H 2.132683 1.088134 2.198976 3.314784 2.443040 17 H 1.085238 2.080090 2.621358 2.532830 3.711754 18 H 2.664177 2.725651 4.056003 4.891539 4.524147 19 H 4.632040 5.039004 6.455191 7.234298 6.941656 20 H 5.394837 6.248646 7.690704 8.251180 8.391668 16 17 18 19 20 16 H 0.000000 17 H 3.067399 0.000000 18 H 2.348798 3.635178 0.000000 19 H 4.607680 5.498937 2.465600 0.000000 20 H 6.088393 5.992815 4.297603 2.495903 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848360 -1.415267 -0.010331 2 6 0 -1.813680 -2.351699 -0.059550 3 6 0 -0.487886 -1.929565 -0.096222 4 6 0 -0.137704 -0.566501 -0.064148 5 6 0 -1.210219 0.350143 -0.011857 6 6 0 -2.542989 -0.058272 0.006143 7 1 0 -3.317291 0.697753 0.043994 8 7 0 -0.971488 1.802189 0.074094 9 8 0 0.133047 2.185454 0.460836 10 8 0 -1.900207 2.549700 -0.230393 11 6 0 1.278171 -0.181888 -0.157980 12 6 0 2.294497 -0.884627 0.378609 13 6 0 3.698552 -0.467563 0.176182 14 8 0 4.047561 0.472235 -0.514724 15 1 0 4.452496 -1.086318 0.708302 16 1 0 2.122647 -1.760624 1.000810 17 1 0 1.534060 0.719436 -0.705591 18 1 0 0.307064 -2.662623 -0.185321 19 1 0 -2.039104 -3.413919 -0.084158 20 1 0 -3.884945 -1.736700 0.012478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969034 0.5703930 0.3942454 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 724.4643744040 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000035 0.000009 -0.000013 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) = -627.465021055 A.U. after 9 cycles NFock= 9 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 -0.000002564 -0.000007136 -0.000012712 2 6 0.000004283 0.000005284 0.000010013 3 6 -0.000027182 0.000000269 0.000007143 4 6 0.000012352 0.000009699 -0.000028160 5 6 0.000042729 0.000014486 0.000010137 6 6 -0.000019698 -0.000006991 -0.000007496 7 1 0.000006774 -0.000000698 -0.000005189 8 7 0.000023043 -0.000000222 -0.000022253 9 8 -0.000034500 -0.000008834 -0.000002820 10 8 -0.000021226 0.000000727 0.000026297 11 6 0.000020448 0.000010261 0.000040145 12 6 0.000025984 -0.000006464 -0.000004419 13 6 -0.000037079 -0.000007000 -0.000019444 14 8 0.000001239 0.000000371 0.000002771 15 1 0.000008412 0.000009457 0.000008392 16 1 0.000001133 -0.000005063 0.000004196 17 1 -0.000003553 -0.000002890 -0.000002425 18 1 -0.000001879 -0.000006644 -0.000004234 19 1 -0.000000356 -0.000002244 0.000000406 20 1 0.000001642 0.000003630 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042729 RMS 0.000014954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035551 RMS 0.000011213 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 5 6 7 9 10 8 11 12 13 14 15 DE= -3.68D-07 DEPred=-4.14D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 5.97D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 1 0 -1 -1 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00224 0.00269 0.00661 0.01336 0.01532 Eigenvalues --- 0.01747 0.01758 0.01764 0.01766 0.01767 Eigenvalues --- 0.01781 0.01855 0.01938 0.02217 0.03162 Eigenvalues --- 0.07708 0.10853 0.14058 0.14998 0.15840 Eigenvalues --- 0.16001 0.16008 0.16020 0.16052 0.19025 Eigenvalues --- 0.20577 0.21944 0.22215 0.22285 0.23467 Eigenvalues --- 0.24308 0.24688 0.26963 0.28537 0.30087 Eigenvalues --- 0.34168 0.34359 0.34729 0.34810 0.34813 Eigenvalues --- 0.34827 0.34882 0.35812 0.36483 0.40075 Eigenvalues --- 0.40837 0.41450 0.41764 0.45756 0.53155 Eigenvalues --- 0.61128 0.65540 0.76328 0.84084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-6.12687370D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60761 0.35961 0.02617 0.00660 Iteration 1 RMS(Cart)= 0.00034796 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 0.00001 -0.00000 0.00003 0.00003 2.63881 R2 2.62866 -0.00000 0.00006 -0.00007 -0.00001 2.62865 R3 2.05133 -0.00000 0.00001 -0.00001 -0.00000 2.05133 R4 2.63023 -0.00000 0.00003 -0.00004 -0.00001 2.63022 R5 2.05254 0.00000 0.00001 -0.00001 0.00000 2.05254 R6 2.66015 0.00003 0.00002 0.00006 0.00008 2.66023 R7 2.05038 -0.00000 0.00001 -0.00002 -0.00001 2.05037 R8 2.66797 0.00001 0.00006 -0.00005 0.00002 2.66798 R9 2.77824 0.00003 0.00001 0.00007 0.00007 2.77832 R10 2.63439 0.00002 0.00001 0.00005 0.00006 2.63445 R11 2.78555 -0.00003 0.00008 -0.00015 -0.00007 2.78547 R12 2.04628 0.00001 -0.00002 0.00003 0.00002 2.04629 R13 2.32710 -0.00003 -0.00022 0.00021 -0.00001 2.32709 R14 2.32521 -0.00002 0.00003 -0.00006 -0.00003 2.32518 R15 2.54566 -0.00001 -0.00001 -0.00000 -0.00001 2.54564 R16 2.05080 -0.00000 -0.00001 0.00001 0.00000 2.05080 R17 2.79417 -0.00003 -0.00011 0.00006 -0.00005 2.79412 R18 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R19 2.30080 0.00000 -0.00001 0.00002 0.00001 2.30081 R20 2.09959 0.00001 -0.00005 0.00010 0.00005 2.09964 A1 2.08513 -0.00000 0.00002 -0.00005 -0.00003 2.08510 A2 2.10567 0.00000 -0.00004 0.00006 0.00002 2.10570 A3 2.09238 0.00000 0.00002 -0.00001 0.00001 2.09238 A4 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A5 2.09769 -0.00000 -0.00002 0.00003 0.00001 2.09770 A6 2.08714 -0.00000 0.00002 -0.00003 -0.00001 2.08712 A7 2.12943 0.00001 -0.00000 0.00005 0.00005 2.12948 A8 2.08879 -0.00001 -0.00002 -0.00002 -0.00004 2.08875 A9 2.06441 -0.00000 0.00002 -0.00003 -0.00001 2.06440 A10 2.02700 -0.00001 -0.00000 -0.00005 -0.00006 2.02694 A11 2.08453 -0.00000 0.00013 -0.00014 -0.00001 2.08452 A12 2.17016 0.00002 -0.00015 0.00021 0.00006 2.17022 A13 2.13712 0.00000 0.00001 -0.00001 0.00000 2.13712 A14 2.11612 0.00003 0.00003 0.00008 0.00011 2.11624 A15 2.02938 -0.00004 -0.00004 -0.00007 -0.00011 2.02927 A16 2.08924 0.00001 -0.00003 0.00006 0.00004 2.08927 A17 2.12297 0.00000 -0.00004 0.00006 0.00003 2.12300 A18 2.07092 -0.00001 0.00006 -0.00013 -0.00006 2.07085 A19 2.06027 -0.00000 -0.00002 -0.00001 -0.00004 2.06024 A20 2.05079 -0.00003 -0.00005 -0.00001 -0.00006 2.05073 A21 2.17200 0.00003 0.00007 0.00003 0.00010 2.17210 A22 2.17085 0.00001 0.00007 0.00001 0.00008 2.17093 A23 2.06753 -0.00001 0.00008 -0.00015 -0.00008 2.06746 A24 2.04470 -0.00000 -0.00015 0.00014 -0.00001 2.04470 A25 2.11149 0.00000 -0.00009 0.00011 0.00002 2.11151 A26 2.12772 0.00000 0.00013 -0.00011 0.00002 2.12774 A27 2.04353 -0.00000 -0.00003 -0.00000 -0.00004 2.04350 A28 2.17440 -0.00000 -0.00011 0.00016 0.00005 2.17445 A29 2.00613 0.00001 -0.00000 0.00003 0.00002 2.00616 A30 2.10265 -0.00001 0.00011 -0.00019 -0.00007 2.10257 D1 -0.00365 -0.00000 0.00008 -0.00012 -0.00005 -0.00369 D2 -3.12957 0.00000 0.00016 -0.00005 0.00011 -3.12945 D3 3.13517 -0.00000 -0.00001 0.00001 -0.00000 3.13517 D4 0.00925 0.00000 0.00008 0.00008 0.00016 0.00941 D5 -0.01218 -0.00000 -0.00015 0.00009 -0.00006 -0.01224 D6 3.14156 -0.00000 -0.00020 0.00015 -0.00005 3.14151 D7 3.13217 -0.00000 -0.00007 -0.00004 -0.00011 3.13206 D8 0.00272 -0.00000 -0.00011 0.00002 -0.00009 0.00263 D9 0.01791 0.00000 0.00014 -0.00004 0.00010 0.01801 D10 -3.08744 0.00001 0.00025 0.00000 0.00026 -3.08718 D11 -3.13926 -0.00000 0.00006 -0.00012 -0.00006 -3.13932 D12 0.03858 0.00000 0.00017 -0.00007 0.00010 0.03867 D13 -0.01525 -0.00000 -0.00027 0.00023 -0.00005 -0.01530 D14 -3.10066 0.00000 0.00025 -0.00008 0.00017 -3.10049 D15 3.09058 -0.00000 -0.00038 0.00018 -0.00020 3.09038 D16 0.00517 -0.00000 0.00014 -0.00012 0.00002 0.00519 D17 -0.00104 -0.00000 0.00019 -0.00026 -0.00007 -0.00111 D18 3.10302 0.00001 0.00028 0.00000 0.00028 3.10331 D19 3.08129 -0.00001 -0.00035 0.00005 -0.00030 3.08099 D20 -0.09783 -0.00000 -0.00026 0.00031 0.00005 -0.09778 D21 -0.61787 -0.00000 -0.00002 0.00025 0.00023 -0.61764 D22 2.50825 -0.00000 0.00010 0.00001 0.00010 2.50835 D23 2.58481 0.00000 0.00054 -0.00008 0.00046 2.58528 D24 -0.57225 0.00000 0.00066 -0.00032 0.00034 -0.57191 D25 0.01469 0.00000 0.00001 0.00011 0.00012 0.01481 D26 -3.13869 0.00000 0.00006 0.00005 0.00011 -3.13858 D27 -3.09113 -0.00000 -0.00007 -0.00014 -0.00022 -3.09134 D28 0.03868 -0.00000 -0.00003 -0.00020 -0.00023 0.03845 D29 -0.33932 -0.00000 -0.00013 -0.00012 -0.00025 -0.33957 D30 2.81858 -0.00000 -0.00004 -0.00022 -0.00025 2.81832 D31 2.76696 0.00000 -0.00004 0.00012 0.00008 2.76704 D32 -0.35833 0.00000 0.00005 0.00003 0.00008 -0.35825 D33 3.08312 -0.00000 -0.00002 -0.00007 -0.00009 3.08303 D34 -0.09111 -0.00000 0.00008 -0.00009 -0.00001 -0.09111 D35 -0.04318 -0.00000 -0.00014 0.00017 0.00003 -0.04316 D36 3.06578 0.00000 -0.00004 0.00015 0.00011 3.06589 D37 -0.05940 0.00000 -0.00085 -0.00011 -0.00096 -0.06036 D38 3.08597 -0.00001 -0.00061 -0.00053 -0.00114 3.08483 D39 3.11330 -0.00000 -0.00094 -0.00009 -0.00104 3.11226 D40 -0.02451 -0.00001 -0.00071 -0.00051 -0.00122 -0.02573 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-3.063349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,18) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4118 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4702 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,8) 1.474 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0828 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2314 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2304 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3471 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0852 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4786 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0881 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2175 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4694 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.6461 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8843 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2212 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1887 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.5841 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0073 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.6791 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.1386 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.4349 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.3408 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4478 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.2449 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.2749 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7044 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.6373 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.6548 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.0449 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.5015 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.4463 -DE/DX = 0.0 ! ! A22 A(4,11,12) 124.3806 -DE/DX = 0.0 ! ! A23 A(4,11,17) 118.461 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.1528 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.9797 -DE/DX = 0.0 ! ! A26 A(11,12,16) 121.9096 -DE/DX = 0.0 ! ! A27 A(13,12,16) 117.0858 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.5838 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.943 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.4729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.209 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.3109 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.6319 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.53 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6977 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9981 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.1559 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.0262 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -176.897 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.8664 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 2.2104 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8739 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.6549 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 177.0772 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.2962 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0597 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 177.7902 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 176.5448 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -5.6053 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -35.4012 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 143.7121 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 148.0989 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -32.7877 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.8415 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8336 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -177.1085 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 2.2164 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -19.4415 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 161.4926 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 158.5351 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -20.5308 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 176.6497 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -5.2199 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -2.4742 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 175.6561 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -3.4036 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 176.8131 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 178.379 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -1.4043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071213 -0.021003 -0.010173 2 6 0 0.066675 -0.069883 1.385349 3 6 0 1.267034 -0.083875 2.089774 4 6 0 2.514367 -0.028649 1.439615 5 6 0 2.478853 0.022549 0.029162 6 6 0 1.284389 0.017972 -0.689613 7 1 0 1.328865 0.056327 -1.770863 8 7 0 3.716925 0.131444 -0.763389 9 8 0 4.732642 0.537441 -0.197753 10 8 0 3.658322 -0.174563 -1.953737 11 6 0 3.748059 -0.099160 2.236152 12 6 0 3.894146 0.440638 3.461698 13 6 0 5.146115 0.261846 4.227792 14 8 0 6.091319 -0.411603 3.859780 15 1 0 5.179491 0.794986 5.202004 16 1 0 3.116034 1.048524 3.918918 17 1 0 4.599756 -0.631053 1.824515 18 1 0 1.254396 -0.172892 3.171057 19 1 0 -0.873657 -0.111928 1.927328 20 1 0 -0.860780 -0.015807 -0.566690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396385 0.000000 3 C 2.417378 1.391859 0.000000 4 C 2.840942 2.448642 1.407692 0.000000 5 C 2.408356 2.768825 2.392896 1.411828 0.000000 6 C 1.391027 2.407491 2.781306 2.459397 1.394060 7 H 2.165109 3.401577 3.863676 3.423420 2.136283 8 N 3.725828 4.240511 3.766811 2.514955 1.474048 9 O 4.698507 4.964504 4.198720 2.814635 2.322965 10 O 4.082693 4.905139 4.698560 3.583959 2.315576 11 C 4.309441 3.778533 2.485386 1.470182 2.548823 12 C 5.184768 4.384221 3.009819 2.492557 3.736329 13 C 6.617778 5.830115 4.442737 3.845050 4.979963 14 O 7.167342 6.521957 5.149180 4.335716 5.283184 15 H 7.343510 6.438614 5.075992 4.683677 5.886289 16 H 5.084543 4.119272 2.836706 2.769341 4.072938 17 H 4.924017 4.588747 3.387743 2.204514 2.854595 18 H 3.397531 2.147102 1.085015 2.146212 3.377720 19 H 2.157535 1.086155 2.147029 3.423961 3.854924 20 H 1.085517 2.161840 3.404265 3.926455 3.392589 6 7 8 9 10 6 C 0.000000 7 H 1.082843 0.000000 8 N 2.436298 2.592966 0.000000 9 O 3.521679 3.780455 1.231446 0.000000 10 O 2.696412 2.348004 1.230449 2.178209 0.000000 11 C 3.826681 4.683251 3.008553 2.701584 4.191528 12 C 4.921673 5.840210 4.240090 3.755533 5.455367 13 C 6.257257 7.113191 5.193406 4.453353 6.373012 14 O 6.632352 7.389456 5.225546 4.382951 6.306556 15 H 7.105401 7.999613 6.177807 5.424332 7.379608 16 H 5.065128 6.045828 4.808961 4.452146 6.023131 17 H 4.211143 4.908967 2.838667 2.339359 3.920442 18 H 3.865502 4.947793 4.651508 4.894042 5.660599 19 H 3.394469 4.307671 5.326596 6.030608 5.967028 20 H 2.148954 2.499957 4.584295 5.632812 4.729840 11 12 13 14 15 11 C 0.000000 12 C 1.347103 0.000000 13 C 2.459983 1.478611 0.000000 14 O 2.867867 2.390053 1.217529 0.000000 15 H 3.412444 2.192336 1.111055 2.022091 0.000000 16 H 2.132683 1.088134 2.198976 3.314784 2.443040 17 H 1.085238 2.080090 2.621358 2.532830 3.711754 18 H 2.664177 2.725651 4.056003 4.891539 4.524147 19 H 4.632040 5.039004 6.455191 7.234298 6.941656 20 H 5.394837 6.248646 7.690704 8.251180 8.391668 16 17 18 19 20 16 H 0.000000 17 H 3.067399 0.000000 18 H 2.348798 3.635178 0.000000 19 H 4.607680 5.498937 2.465600 0.000000 20 H 6.088393 5.992815 4.297603 2.495903 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848360 -1.415267 -0.010331 2 6 0 -1.813680 -2.351699 -0.059550 3 6 0 -0.487886 -1.929565 -0.096222 4 6 0 -0.137704 -0.566501 -0.064148 5 6 0 -1.210219 0.350143 -0.011857 6 6 0 -2.542989 -0.058272 0.006143 7 1 0 -3.317291 0.697753 0.043994 8 7 0 -0.971488 1.802189 0.074094 9 8 0 0.133047 2.185454 0.460836 10 8 0 -1.900207 2.549700 -0.230393 11 6 0 1.278171 -0.181888 -0.157980 12 6 0 2.294497 -0.884627 0.378609 13 6 0 3.698552 -0.467563 0.176182 14 8 0 4.047561 0.472235 -0.514724 15 1 0 4.452496 -1.086318 0.708302 16 1 0 2.122647 -1.760624 1.000810 17 1 0 1.534060 0.719436 -0.705591 18 1 0 0.307064 -2.662623 -0.185321 19 1 0 -2.039104 -3.413919 -0.084158 20 1 0 -3.884945 -1.736700 0.012478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969034 0.5703930 0.3942454 ********************************************************************** 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 -- -19.18997 -19.18851 -19.14719 -14.58039 -10.27814 Alpha occ. eigenvalues -- -10.26857 -10.24761 -10.23074 -10.23034 -10.22917 Alpha occ. eigenvalues -- -10.22863 -10.22797 -10.21071 -1.23258 -1.05935 Alpha occ. eigenvalues -- -1.04117 -0.90662 -0.82746 -0.81848 -0.77035 Alpha occ. eigenvalues -- -0.71612 -0.67457 -0.63326 -0.60788 -0.56958 Alpha occ. eigenvalues -- -0.54940 -0.53986 -0.52416 -0.51994 -0.49783 Alpha occ. eigenvalues -- -0.48303 -0.46980 -0.44986 -0.43980 -0.41093 Alpha occ. eigenvalues -- -0.40688 -0.39475 -0.38698 -0.38542 -0.32692 Alpha occ. eigenvalues -- -0.31637 -0.31069 -0.29862 -0.28670 -0.26406 Alpha occ. eigenvalues -- -0.25664 Alpha virt. eigenvalues -- -0.10235 -0.07697 -0.02444 -0.00938 0.06183 Alpha virt. eigenvalues -- 0.07206 0.09909 0.12747 0.13076 0.13376 Alpha virt. eigenvalues -- 0.15109 0.16591 0.17223 0.18869 0.22989 Alpha virt. eigenvalues -- 0.25292 0.26266 0.26837 0.28564 0.29618 Alpha virt. eigenvalues -- 0.31397 0.36157 0.36787 0.39116 0.46786 Alpha virt. eigenvalues -- 0.47333 0.48891 0.50779 0.50987 0.52189 Alpha virt. eigenvalues -- 0.54747 0.55439 0.56269 0.56750 0.57427 Alpha virt. eigenvalues -- 0.57796 0.58082 0.59434 0.61106 0.62091 Alpha virt. eigenvalues -- 0.63899 0.65065 0.66962 0.69169 0.70521 Alpha virt. eigenvalues -- 0.71953 0.76488 0.77171 0.78810 0.79949 Alpha virt. eigenvalues -- 0.80734 0.82029 0.82264 0.83335 0.84773 Alpha virt. eigenvalues -- 0.87027 0.88763 0.89043 0.91245 0.92191 Alpha virt. eigenvalues -- 0.92883 0.95653 0.97369 0.98724 0.99318 Alpha virt. eigenvalues -- 1.01125 1.02577 1.05486 1.06785 1.07503 Alpha virt. eigenvalues -- 1.09700 1.10744 1.13222 1.17326 1.18240 Alpha virt. eigenvalues -- 1.18653 1.23702 1.25448 1.26981 1.30589 Alpha virt. eigenvalues -- 1.34171 1.37369 1.39904 1.40921 1.42103 Alpha virt. eigenvalues -- 1.44793 1.46025 1.46686 1.49379 1.50126 Alpha virt. eigenvalues -- 1.54157 1.56796 1.59028 1.64526 1.68183 Alpha virt. eigenvalues -- 1.71564 1.72932 1.76987 1.77245 1.79195 Alpha virt. eigenvalues -- 1.80515 1.81542 1.82956 1.83697 1.86788 Alpha virt. eigenvalues -- 1.88861 1.91802 1.95087 1.96769 1.97096 Alpha virt. eigenvalues -- 2.00034 2.01788 2.03103 2.05069 2.09972 Alpha virt. eigenvalues -- 2.11080 2.11412 2.14045 2.16331 2.19388 Alpha virt. eigenvalues -- 2.21580 2.23606 2.25960 2.28608 2.29727 Alpha virt. eigenvalues -- 2.33599 2.36827 2.44235 2.45967 2.52633 Alpha virt. eigenvalues -- 2.54280 2.56016 2.59676 2.60432 2.61881 Alpha virt. eigenvalues -- 2.65331 2.65854 2.68423 2.72428 2.72872 Alpha virt. eigenvalues -- 2.83643 2.84698 2.87915 2.89794 2.90086 Alpha virt. eigenvalues -- 2.96079 3.04892 3.09188 3.21225 3.39791 Alpha virt. eigenvalues -- 3.71344 3.86982 3.89635 3.92776 4.05396 Alpha virt. eigenvalues -- 4.08466 4.09530 4.12299 4.20866 4.31897 Alpha virt. eigenvalues -- 4.34263 4.44263 4.70152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892054 0.526704 -0.022920 -0.034337 -0.010449 0.489421 2 C 0.526704 4.882464 0.500680 -0.019877 -0.050050 -0.023355 3 C -0.022920 0.500680 5.006007 0.508073 -0.002790 -0.056054 4 C -0.034337 -0.019877 0.508073 4.821076 0.439888 -0.051831 5 C -0.010449 -0.050050 -0.002790 0.439888 5.040238 0.450556 6 C 0.489421 -0.023355 -0.056054 -0.051831 0.450556 5.054454 7 H -0.035572 0.004123 0.000326 0.004822 -0.030036 0.349600 8 N 0.004505 -0.000222 0.005237 -0.039029 0.160048 -0.054125 9 O -0.000051 -0.000002 0.000281 -0.015273 -0.072188 0.006271 10 O 0.001109 -0.000010 -0.000067 0.003867 -0.094367 0.001998 11 C -0.000486 0.008138 -0.071288 0.343171 -0.050905 0.009831 12 C 0.000036 0.000204 -0.010098 -0.027231 0.004767 -0.000174 13 C 0.000000 -0.000003 0.000209 0.004879 -0.000131 0.000001 14 O 0.000000 -0.000000 0.000001 0.001059 -0.000016 -0.000000 15 H 0.000000 -0.000000 -0.000007 0.000088 -0.000001 -0.000000 16 H -0.000005 -0.000007 0.003522 -0.007027 -0.000109 -0.000002 17 H 0.000015 -0.000143 0.004261 -0.029299 -0.007504 -0.000133 18 H 0.004699 -0.041470 0.355593 -0.039876 0.005780 0.000368 19 H -0.040223 0.361023 -0.037009 0.003673 0.000721 0.004255 20 H 0.362616 -0.039934 0.004334 0.000766 0.003442 -0.037397 7 8 9 10 11 12 1 C -0.035572 0.004505 -0.000051 0.001109 -0.000486 0.000036 2 C 0.004123 -0.000222 -0.000002 -0.000010 0.008138 0.000204 3 C 0.000326 0.005237 0.000281 -0.000067 -0.071288 -0.010098 4 C 0.004822 -0.039029 -0.015273 0.003867 0.343171 -0.027231 5 C -0.030036 0.160048 -0.072188 -0.094367 -0.050905 0.004767 6 C 0.349600 -0.054125 0.006271 0.001998 0.009831 -0.000174 7 H 0.515805 -0.012244 0.000220 0.018048 -0.000105 0.000001 8 N -0.012244 6.027727 0.269652 0.291535 -0.016776 0.000332 9 O 0.000220 0.269652 8.277511 -0.093983 0.004891 -0.000585 10 O 0.018048 0.291535 -0.093983 8.253997 0.000146 -0.000003 11 C -0.000105 -0.016776 0.004891 0.000146 5.056962 0.518597 12 C 0.000001 0.000332 -0.000585 -0.000003 0.518597 5.329608 13 C -0.000000 -0.000005 -0.000051 -0.000000 -0.005975 0.290100 14 O 0.000000 0.000002 0.000003 0.000000 0.005531 -0.093398 15 H 0.000000 0.000000 -0.000000 0.000000 0.009688 -0.119088 16 H 0.000000 -0.000002 -0.000023 -0.000000 -0.050552 0.343911 17 H 0.000000 0.000836 0.006846 -0.000132 0.350769 -0.052765 18 H 0.000013 -0.000060 0.000005 0.000001 -0.009776 0.007026 19 H -0.000144 0.000004 -0.000000 0.000000 -0.000163 -0.000006 20 H -0.004654 -0.000076 0.000001 0.000001 0.000008 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000005 0.000015 0.004699 2 C -0.000003 -0.000000 -0.000000 -0.000007 -0.000143 -0.041470 3 C 0.000209 0.000001 -0.000007 0.003522 0.004261 0.355593 4 C 0.004879 0.001059 0.000088 -0.007027 -0.029299 -0.039876 5 C -0.000131 -0.000016 -0.000001 -0.000109 -0.007504 0.005780 6 C 0.000001 -0.000000 -0.000000 -0.000002 -0.000133 0.000368 7 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 8 N -0.000005 0.000002 0.000000 -0.000002 0.000836 -0.000060 9 O -0.000051 0.000003 -0.000000 -0.000023 0.006846 0.000005 10 O -0.000000 0.000000 0.000000 -0.000000 -0.000132 0.000001 11 C -0.005975 0.005531 0.009688 -0.050552 0.350769 -0.009776 12 C 0.290100 -0.093398 -0.119088 0.343911 -0.052765 0.007026 13 C 4.597328 0.567629 0.353791 -0.026697 -0.007245 -0.000052 14 O 0.567629 7.954354 -0.057550 0.002907 0.015985 0.000002 15 H 0.353791 -0.057550 0.703952 0.001959 0.000909 0.000029 16 H -0.026697 0.002907 0.001959 0.584342 0.005472 0.002548 17 H -0.007245 0.015985 0.000909 0.005472 0.513115 0.000122 18 H -0.000052 0.000002 0.000029 0.002548 0.000122 0.566871 19 H -0.000000 -0.000000 -0.000000 0.000006 0.000002 -0.005192 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000166 19 20 1 C -0.040223 0.362616 2 C 0.361023 -0.039934 3 C -0.037009 0.004334 4 C 0.003673 0.000766 5 C 0.000721 0.003442 6 C 0.004255 -0.037397 7 H -0.000144 -0.004654 8 N 0.000004 -0.000076 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000163 0.000008 12 C -0.000006 0.000000 13 C -0.000000 0.000000 14 O -0.000000 0.000000 15 H -0.000000 0.000000 16 H 0.000006 -0.000000 17 H 0.000002 -0.000000 18 H -0.005192 -0.000166 19 H 0.564038 -0.004747 20 H -0.004747 0.559713 Mulliken charges: 1 1 C -0.137118 2 C -0.108261 3 C -0.188293 4 C 0.132418 5 C 0.213108 6 C -0.143685 7 H 0.189795 8 N 0.362662 9 O -0.383527 10 O -0.382139 11 C -0.101707 12 C -0.191234 13 C 0.226222 14 O -0.396509 15 H 0.106230 16 H 0.139759 17 H 0.198889 18 H 0.153534 19 H 0.153762 20 H 0.156094 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018976 2 C 0.045501 3 C -0.034760 4 C 0.132418 5 C 0.213108 6 C 0.046110 8 N 0.362662 9 O -0.383527 10 O -0.382139 11 C 0.097183 12 C -0.051475 13 C 0.332452 14 O -0.396509 Electronic spatial extent (au): = 2632.5133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9294 Y= -5.8570 Z= 0.8530 Tot= 6.6041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9147 YY= -74.8474 ZZ= -74.0797 XY= -1.1749 XZ= 3.6551 YZ= -0.6382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3008 YY= -0.2334 ZZ= 0.5342 XY= -1.1749 XZ= 3.6551 YZ= -0.6382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5019 YYY= -24.5297 ZZZ= -0.6568 XYY= 4.7651 XXY= -34.7517 XXZ= 23.0877 XZZ= 4.9703 YZZ= 11.4115 YYZ= -0.1627 XYZ= -3.2182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2278.5580 YYYY= -1042.8804 ZZZZ= -101.5438 XXXY= -69.2211 XXXZ= 75.0684 YYYX= 45.3126 YYYZ= 0.0273 ZZZX= -6.5126 ZZZY= -0.3064 XXYY= -530.1314 XXZZ= -397.0050 YYZZ= -193.2274 XXYZ= 7.7455 YYXZ= -3.2000 ZZXY= -12.9613 N-N= 7.244643744040D+02 E-N=-2.911524900161D+03 KE= 6.217517352543D+02 B after Tr= 0.063880 -0.065059 -0.010184 Rot= 0.999812 0.019406 -0.000095 0.000331 Ang= 2.22 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=1.39638488 B2=1.39185947 B3=1.40769207 B4=1.41182842 B5=1.39405992 B6=1.08284339 B7=1.47404774 B8=1.23144576 B9=1.23044879 B10=1.47018237 B11=1.34710327 B12=1.47861124 B13=1.21752919 B14=1.11105462 B15=1.08813386 B16=1.08523848 B17=1.08501486 B18=1.08615515 B19=1.08551742 A1=120.22121749 A2=122.00730698 A3=116.13863431 A4=122.44777797 A5=118.65476573 A6=121.24487993 A7=118.04493921 A8=117.50153396 A9=119.43491812 A10=124.38064189 A11=120.9796702 A12=124.58377168 A13=114.94297843 A14=121.9095714 A15=118.46098542 A16=119.67912884 A17=120.18867044 A18=120.64614671 D1=1.02621593 D2=-0.87386551 D3=-0.05974658 D4=-179.83358544 D5=177.79018547 D6=-19.44151038 D7=161.49264712 D8=-177.65486533 D9=-35.40124382 D10=176.64971949 D11=-3.40364843 D12=176.81311003 D13=-5.21994552 D14=143.71210605 D15=-176.89699507 D16=-179.31091828 D17=179.631924 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N antisyn\\0, 1\C,0.0712125525,-0.0210025404,-0.0101731682\C,0.0666746516,-0.0698833 824,1.3853485261\C,1.2670339309,-0.0838753586,2.0897735419\C,2.5143674 769,-0.0286494466,1.4396150364\C,2.4788530745,0.022548798,0.029162285\ C,1.2843893127,0.0179718362,-0.6896133593\H,1.328865485,0.0563268219,- 1.770862903\N,3.7169248992,0.1314436248,-0.7633885339\O,4.7326418471,0 .5374407145,-0.1977525083\O,3.6583222617,-0.174562564,-1.9537372907\C, 3.7480586814,-0.0991598584,2.2361515905\C,3.8941460124,0.4406377531,3. 4616980965\C,5.1461146629,0.2618460574,4.2277915765\O,6.0913192752,-0. 4116025553,3.8597799771\H,5.1794907309,0.7949860319,5.2020041713\H,3.1 160336022,1.0485243259,3.9189182704\H,4.5997556646,-0.631052502,1.8245 145881\H,1.2543955552,-0.172891722,3.1710568553\H,-0.8736569401,-0.111 9280421,1.9273279961\H,-0.8607801499,-0.0158068581,-0.5666897333\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-627.4650211\RMSD=6.318e-09\RMSF=1.4 95e-05\Dipole=-2.4904098,0.2892338,0.6819507\Quadrupole=-1.1185847,0.4 528364,0.6657483,1.434139,-0.1627449,2.3363989\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 25 minutes 40.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 35.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 15:54:57 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/305113.kestrel.chem.wisc.edu/Gau-35235.chk" --------------- C9H7O3N antisyn --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0712125525,-0.0210025404,-0.0101731682 C,0,0.0666746516,-0.0698833824,1.3853485261 C,0,1.2670339309,-0.0838753586,2.0897735419 C,0,2.5143674769,-0.0286494466,1.4396150364 C,0,2.4788530745,0.022548798,0.029162285 C,0,1.2843893127,0.0179718362,-0.6896133593 H,0,1.328865485,0.0563268219,-1.770862903 N,0,3.7169248992,0.1314436248,-0.7633885339 O,0,4.7326418471,0.5374407145,-0.1977525083 O,0,3.6583222617,-0.174562564,-1.9537372907 C,0,3.7480586814,-0.0991598584,2.2361515905 C,0,3.8941460124,0.4406377531,3.4616980965 C,0,5.1461146629,0.2618460574,4.2277915765 O,0,6.0913192752,-0.4116025553,3.8597799771 H,0,5.1794907309,0.7949860319,5.2020041713 H,0,3.1160336022,1.0485243259,3.9189182704 H,0,4.5997556646,-0.631052502,1.8245145881 H,0,1.2543955552,-0.172891722,3.1710568553 H,0,-0.8736569401,-0.1119280421,1.9273279961 H,0,-0.8607801499,-0.0158068581,-0.5666897333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.391 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4118 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4702 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.474 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2314 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2304 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3471 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0852 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4786 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2175 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4694 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.6461 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8843 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2212 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.1887 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.5841 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0073 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.6791 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.2821 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.1386 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.4349 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.3408 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.4478 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.2449 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.2749 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7044 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.6373 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.6548 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 118.0449 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.5015 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 124.4463 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 124.3806 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 118.461 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 117.1528 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 120.9797 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 121.9096 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 117.0858 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.5838 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 114.943 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 120.4729 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.209 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) -179.3109 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 179.6319 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) 0.53 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6977 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9981 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) 0.1559 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.0262 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) -176.897 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.8664 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) 2.2104 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8739 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.6549 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 177.0772 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) 0.2962 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0597 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 177.7902 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 176.5448 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -5.6053 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) -35.4012 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) 143.7121 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 148.0989 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) -32.7877 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.8415 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.8336 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -177.1085 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 2.2164 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -19.4415 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 161.4926 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 158.5351 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) -20.5308 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) 176.6497 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) -5.2199 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -2.4742 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) 175.6561 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -3.4036 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 176.8131 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) 178.379 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) -1.4043 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 0.071213 -0.021003 -0.010173 2 6 0 0.066675 -0.069883 1.385349 3 6 0 1.267034 -0.083875 2.089774 4 6 0 2.514367 -0.028649 1.439615 5 6 0 2.478853 0.022549 0.029162 6 6 0 1.284389 0.017972 -0.689613 7 1 0 1.328865 0.056327 -1.770863 8 7 0 3.716925 0.131444 -0.763389 9 8 0 4.732642 0.537441 -0.197753 10 8 0 3.658322 -0.174563 -1.953737 11 6 0 3.748059 -0.099160 2.236152 12 6 0 3.894146 0.440638 3.461698 13 6 0 5.146115 0.261846 4.227792 14 8 0 6.091319 -0.411603 3.859780 15 1 0 5.179491 0.794986 5.202004 16 1 0 3.116034 1.048524 3.918918 17 1 0 4.599756 -0.631053 1.824515 18 1 0 1.254396 -0.172892 3.171057 19 1 0 -0.873657 -0.111928 1.927328 20 1 0 -0.860780 -0.015807 -0.566690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396385 0.000000 3 C 2.417378 1.391859 0.000000 4 C 2.840942 2.448642 1.407692 0.000000 5 C 2.408356 2.768825 2.392896 1.411828 0.000000 6 C 1.391027 2.407491 2.781306 2.459397 1.394060 7 H 2.165109 3.401577 3.863676 3.423420 2.136283 8 N 3.725828 4.240511 3.766811 2.514955 1.474048 9 O 4.698507 4.964504 4.198720 2.814635 2.322965 10 O 4.082693 4.905139 4.698560 3.583959 2.315576 11 C 4.309441 3.778533 2.485386 1.470182 2.548823 12 C 5.184768 4.384221 3.009819 2.492557 3.736329 13 C 6.617778 5.830115 4.442737 3.845050 4.979963 14 O 7.167342 6.521957 5.149180 4.335716 5.283184 15 H 7.343510 6.438614 5.075992 4.683677 5.886289 16 H 5.084543 4.119272 2.836706 2.769341 4.072938 17 H 4.924017 4.588747 3.387743 2.204514 2.854595 18 H 3.397531 2.147102 1.085015 2.146212 3.377720 19 H 2.157535 1.086155 2.147029 3.423961 3.854924 20 H 1.085517 2.161840 3.404265 3.926455 3.392589 6 7 8 9 10 6 C 0.000000 7 H 1.082843 0.000000 8 N 2.436298 2.592966 0.000000 9 O 3.521679 3.780455 1.231446 0.000000 10 O 2.696412 2.348004 1.230449 2.178209 0.000000 11 C 3.826681 4.683251 3.008553 2.701584 4.191528 12 C 4.921673 5.840210 4.240090 3.755533 5.455367 13 C 6.257257 7.113191 5.193406 4.453353 6.373012 14 O 6.632352 7.389456 5.225546 4.382951 6.306556 15 H 7.105401 7.999613 6.177807 5.424332 7.379608 16 H 5.065128 6.045828 4.808961 4.452146 6.023131 17 H 4.211143 4.908967 2.838667 2.339359 3.920442 18 H 3.865502 4.947793 4.651508 4.894042 5.660599 19 H 3.394469 4.307671 5.326596 6.030608 5.967028 20 H 2.148954 2.499957 4.584295 5.632812 4.729840 11 12 13 14 15 11 C 0.000000 12 C 1.347103 0.000000 13 C 2.459983 1.478611 0.000000 14 O 2.867867 2.390053 1.217529 0.000000 15 H 3.412444 2.192336 1.111055 2.022091 0.000000 16 H 2.132683 1.088134 2.198976 3.314784 2.443040 17 H 1.085238 2.080090 2.621358 2.532830 3.711754 18 H 2.664177 2.725651 4.056003 4.891539 4.524147 19 H 4.632040 5.039004 6.455191 7.234298 6.941656 20 H 5.394837 6.248646 7.690704 8.251180 8.391668 16 17 18 19 20 16 H 0.000000 17 H 3.067399 0.000000 18 H 2.348798 3.635178 0.000000 19 H 4.607680 5.498937 2.465600 0.000000 20 H 6.088393 5.992815 4.297603 2.495903 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848360 -1.415267 -0.010331 2 6 0 -1.813680 -2.351699 -0.059550 3 6 0 -0.487886 -1.929565 -0.096222 4 6 0 -0.137704 -0.566501 -0.064148 5 6 0 -1.210219 0.350143 -0.011857 6 6 0 -2.542989 -0.058272 0.006143 7 1 0 -3.317291 0.697753 0.043994 8 7 0 -0.971488 1.802189 0.074094 9 8 0 0.133047 2.185454 0.460836 10 8 0 -1.900207 2.549700 -0.230393 11 6 0 1.278171 -0.181888 -0.157980 12 6 0 2.294497 -0.884627 0.378609 13 6 0 3.698552 -0.467563 0.176182 14 8 0 4.047561 0.472235 -0.514724 15 1 0 4.452496 -1.086318 0.708302 16 1 0 2.122647 -1.760624 1.000810 17 1 0 1.534060 0.719436 -0.705591 18 1 0 0.307064 -2.662623 -0.185321 19 1 0 -2.039104 -3.413919 -0.084158 20 1 0 -3.884945 -1.736700 0.012478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969034 0.5703930 0.3942454 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 724.4643744040 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/305113.kestrel.chem.wisc.edu/Gau-35235.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) = -627.465021055 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 209 NOA= 46 NOB= 46 NVA= 163 NVB= 163 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=247038304. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.19D-14 1.59D-09 XBig12= 2.97D+02 9.35D+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= 1.21D+02 4.10D+00. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 9.74D-01 1.35D-01. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 4.30D-03 8.97D-03. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 6.83D-06 2.46D-04. 51 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 7.37D-09 9.40D-06. 11 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 8.46D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 7.40D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 365 with 63 vectors. Isotropic polarizability for W= 0.000000 116.32 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 -- -19.18997 -19.18851 -19.14719 -14.58039 -10.27814 Alpha occ. eigenvalues -- -10.26857 -10.24761 -10.23074 -10.23034 -10.22917 Alpha occ. eigenvalues -- -10.22863 -10.22797 -10.21071 -1.23258 -1.05935 Alpha occ. eigenvalues -- -1.04117 -0.90662 -0.82746 -0.81848 -0.77035 Alpha occ. eigenvalues -- -0.71612 -0.67457 -0.63326 -0.60788 -0.56958 Alpha occ. eigenvalues -- -0.54940 -0.53986 -0.52416 -0.51994 -0.49783 Alpha occ. eigenvalues -- -0.48303 -0.46980 -0.44986 -0.43980 -0.41093 Alpha occ. eigenvalues -- -0.40688 -0.39475 -0.38698 -0.38542 -0.32692 Alpha occ. eigenvalues -- -0.31637 -0.31069 -0.29862 -0.28670 -0.26406 Alpha occ. eigenvalues -- -0.25664 Alpha virt. eigenvalues -- -0.10235 -0.07697 -0.02444 -0.00938 0.06183 Alpha virt. eigenvalues -- 0.07206 0.09909 0.12747 0.13076 0.13376 Alpha virt. eigenvalues -- 0.15109 0.16591 0.17223 0.18869 0.22989 Alpha virt. eigenvalues -- 0.25292 0.26266 0.26837 0.28564 0.29618 Alpha virt. eigenvalues -- 0.31397 0.36157 0.36787 0.39116 0.46786 Alpha virt. eigenvalues -- 0.47333 0.48891 0.50779 0.50987 0.52189 Alpha virt. eigenvalues -- 0.54747 0.55439 0.56269 0.56750 0.57427 Alpha virt. eigenvalues -- 0.57796 0.58082 0.59434 0.61106 0.62091 Alpha virt. eigenvalues -- 0.63899 0.65065 0.66962 0.69169 0.70521 Alpha virt. eigenvalues -- 0.71953 0.76488 0.77171 0.78810 0.79949 Alpha virt. eigenvalues -- 0.80734 0.82029 0.82264 0.83335 0.84773 Alpha virt. eigenvalues -- 0.87027 0.88763 0.89043 0.91245 0.92191 Alpha virt. eigenvalues -- 0.92883 0.95653 0.97369 0.98724 0.99318 Alpha virt. eigenvalues -- 1.01125 1.02577 1.05486 1.06785 1.07503 Alpha virt. eigenvalues -- 1.09700 1.10744 1.13222 1.17326 1.18240 Alpha virt. eigenvalues -- 1.18653 1.23702 1.25448 1.26981 1.30589 Alpha virt. eigenvalues -- 1.34171 1.37369 1.39904 1.40921 1.42103 Alpha virt. eigenvalues -- 1.44793 1.46025 1.46686 1.49379 1.50126 Alpha virt. eigenvalues -- 1.54157 1.56796 1.59028 1.64526 1.68183 Alpha virt. eigenvalues -- 1.71564 1.72932 1.76987 1.77245 1.79195 Alpha virt. eigenvalues -- 1.80515 1.81542 1.82956 1.83697 1.86788 Alpha virt. eigenvalues -- 1.88861 1.91802 1.95087 1.96769 1.97096 Alpha virt. eigenvalues -- 2.00034 2.01788 2.03103 2.05069 2.09972 Alpha virt. eigenvalues -- 2.11080 2.11412 2.14045 2.16331 2.19388 Alpha virt. eigenvalues -- 2.21580 2.23606 2.25960 2.28608 2.29727 Alpha virt. eigenvalues -- 2.33599 2.36827 2.44235 2.45967 2.52633 Alpha virt. eigenvalues -- 2.54280 2.56016 2.59676 2.60432 2.61881 Alpha virt. eigenvalues -- 2.65331 2.65854 2.68423 2.72428 2.72872 Alpha virt. eigenvalues -- 2.83643 2.84698 2.87915 2.89794 2.90086 Alpha virt. eigenvalues -- 2.96079 3.04892 3.09188 3.21225 3.39791 Alpha virt. eigenvalues -- 3.71344 3.86982 3.89635 3.92776 4.05396 Alpha virt. eigenvalues -- 4.08466 4.09530 4.12299 4.20866 4.31897 Alpha virt. eigenvalues -- 4.34263 4.44263 4.70152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892055 0.526704 -0.022920 -0.034337 -0.010449 0.489420 2 C 0.526704 4.882464 0.500680 -0.019877 -0.050050 -0.023355 3 C -0.022920 0.500680 5.006008 0.508073 -0.002790 -0.056054 4 C -0.034337 -0.019877 0.508073 4.821075 0.439888 -0.051831 5 C -0.010449 -0.050050 -0.002790 0.439888 5.040237 0.450556 6 C 0.489420 -0.023355 -0.056054 -0.051831 0.450556 5.054455 7 H -0.035572 0.004123 0.000326 0.004822 -0.030036 0.349600 8 N 0.004505 -0.000222 0.005237 -0.039029 0.160048 -0.054125 9 O -0.000051 -0.000002 0.000281 -0.015273 -0.072188 0.006271 10 O 0.001109 -0.000010 -0.000067 0.003867 -0.094367 0.001998 11 C -0.000486 0.008138 -0.071288 0.343171 -0.050905 0.009831 12 C 0.000036 0.000204 -0.010098 -0.027231 0.004767 -0.000174 13 C 0.000000 -0.000003 0.000209 0.004879 -0.000131 0.000001 14 O 0.000000 -0.000000 0.000001 0.001059 -0.000016 -0.000000 15 H 0.000000 -0.000000 -0.000007 0.000088 -0.000001 -0.000000 16 H -0.000005 -0.000007 0.003522 -0.007027 -0.000109 -0.000002 17 H 0.000015 -0.000143 0.004261 -0.029299 -0.007504 -0.000133 18 H 0.004699 -0.041470 0.355593 -0.039876 0.005780 0.000368 19 H -0.040223 0.361023 -0.037009 0.003673 0.000721 0.004255 20 H 0.362616 -0.039934 0.004334 0.000766 0.003442 -0.037397 7 8 9 10 11 12 1 C -0.035572 0.004505 -0.000051 0.001109 -0.000486 0.000036 2 C 0.004123 -0.000222 -0.000002 -0.000010 0.008138 0.000204 3 C 0.000326 0.005237 0.000281 -0.000067 -0.071288 -0.010098 4 C 0.004822 -0.039029 -0.015273 0.003867 0.343171 -0.027231 5 C -0.030036 0.160048 -0.072188 -0.094367 -0.050905 0.004767 6 C 0.349600 -0.054125 0.006271 0.001998 0.009831 -0.000174 7 H 0.515805 -0.012244 0.000220 0.018048 -0.000105 0.000001 8 N -0.012244 6.027726 0.269652 0.291535 -0.016776 0.000332 9 O 0.000220 0.269652 8.277512 -0.093983 0.004891 -0.000585 10 O 0.018048 0.291535 -0.093983 8.253996 0.000146 -0.000003 11 C -0.000105 -0.016776 0.004891 0.000146 5.056962 0.518597 12 C 0.000001 0.000332 -0.000585 -0.000003 0.518597 5.329609 13 C -0.000000 -0.000005 -0.000051 -0.000000 -0.005975 0.290100 14 O 0.000000 0.000002 0.000003 0.000000 0.005531 -0.093399 15 H 0.000000 0.000000 -0.000000 0.000000 0.009688 -0.119088 16 H 0.000000 -0.000002 -0.000023 -0.000000 -0.050552 0.343911 17 H 0.000000 0.000836 0.006846 -0.000132 0.350769 -0.052765 18 H 0.000013 -0.000060 0.000005 0.000001 -0.009776 0.007026 19 H -0.000144 0.000004 -0.000000 0.000000 -0.000163 -0.000006 20 H -0.004654 -0.000076 0.000001 0.000001 0.000008 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000005 0.000015 0.004699 2 C -0.000003 -0.000000 -0.000000 -0.000007 -0.000143 -0.041470 3 C 0.000209 0.000001 -0.000007 0.003522 0.004261 0.355593 4 C 0.004879 0.001059 0.000088 -0.007027 -0.029299 -0.039876 5 C -0.000131 -0.000016 -0.000001 -0.000109 -0.007504 0.005780 6 C 0.000001 -0.000000 -0.000000 -0.000002 -0.000133 0.000368 7 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 8 N -0.000005 0.000002 0.000000 -0.000002 0.000836 -0.000060 9 O -0.000051 0.000003 -0.000000 -0.000023 0.006846 0.000005 10 O -0.000000 0.000000 0.000000 -0.000000 -0.000132 0.000001 11 C -0.005975 0.005531 0.009688 -0.050552 0.350769 -0.009776 12 C 0.290100 -0.093399 -0.119088 0.343911 -0.052765 0.007026 13 C 4.597330 0.567629 0.353791 -0.026697 -0.007245 -0.000052 14 O 0.567629 7.954353 -0.057550 0.002907 0.015985 0.000002 15 H 0.353791 -0.057550 0.703952 0.001959 0.000909 0.000029 16 H -0.026697 0.002907 0.001959 0.584341 0.005472 0.002548 17 H -0.007245 0.015985 0.000909 0.005472 0.513115 0.000122 18 H -0.000052 0.000002 0.000029 0.002548 0.000122 0.566871 19 H -0.000000 -0.000000 -0.000000 0.000006 0.000002 -0.005192 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000166 19 20 1 C -0.040223 0.362616 2 C 0.361023 -0.039934 3 C -0.037009 0.004334 4 C 0.003673 0.000766 5 C 0.000721 0.003442 6 C 0.004255 -0.037397 7 H -0.000144 -0.004654 8 N 0.000004 -0.000076 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000163 0.000008 12 C -0.000006 0.000000 13 C -0.000000 0.000000 14 O -0.000000 0.000000 15 H -0.000000 0.000000 16 H 0.000006 -0.000000 17 H 0.000002 -0.000000 18 H -0.005192 -0.000166 19 H 0.564038 -0.004747 20 H -0.004747 0.559712 Mulliken charges: 1 1 C -0.137118 2 C -0.108261 3 C -0.188294 4 C 0.132418 5 C 0.213108 6 C -0.143685 7 H 0.189795 8 N 0.362662 9 O -0.383527 10 O -0.382139 11 C -0.101707 12 C -0.191234 13 C 0.226221 14 O -0.396508 15 H 0.106230 16 H 0.139759 17 H 0.198889 18 H 0.153534 19 H 0.153762 20 H 0.156094 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018975 2 C 0.045501 3 C -0.034760 4 C 0.132418 5 C 0.213108 6 C 0.046110 8 N 0.362662 9 O -0.383527 10 O -0.382139 11 C 0.097183 12 C -0.051476 13 C 0.332451 14 O -0.396508 APT charges: 1 1 C -0.074388 2 C 0.087383 3 C -0.123703 4 C 0.080634 5 C -0.067714 6 C -0.054039 7 H 0.090695 8 N 1.135375 9 O -0.613332 10 O -0.641342 11 C 0.205146 12 C -0.438729 13 C 0.994796 14 O -0.675674 15 H -0.107193 16 H 0.022977 17 H 0.069216 18 H 0.042716 19 H 0.032549 20 H 0.034627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039762 2 C 0.119933 3 C -0.080988 4 C 0.080634 5 C -0.067714 6 C 0.036656 8 N 1.135375 9 O -0.613332 10 O -0.641342 11 C 0.274363 12 C -0.415752 13 C 0.887604 14 O -0.675674 Electronic spatial extent (au): = 2632.5133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9294 Y= -5.8570 Z= 0.8530 Tot= 6.6041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9147 YY= -74.8474 ZZ= -74.0797 XY= -1.1749 XZ= 3.6551 YZ= -0.6382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3008 YY= -0.2334 ZZ= 0.5342 XY= -1.1749 XZ= 3.6551 YZ= -0.6382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5018 YYY= -24.5297 ZZZ= -0.6568 XYY= 4.7651 XXY= -34.7516 XXZ= 23.0876 XZZ= 4.9703 YZZ= 11.4115 YYZ= -0.1627 XYZ= -3.2182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2278.5575 YYYY= -1042.8803 ZZZZ= -101.5438 XXXY= -69.2209 XXXZ= 75.0682 YYYX= 45.3126 YYYZ= 0.0273 ZZZX= -6.5126 ZZZY= -0.3064 XXYY= -530.1314 XXZZ= -397.0049 YYZZ= -193.2274 XXYZ= 7.7455 YYXZ= -3.2000 ZZXY= -12.9613 N-N= 7.244643744040D+02 E-N=-2.911524900292D+03 KE= 6.217517352656D+02 Exact polarizability: 179.747 2.554 122.179 7.059 -6.963 47.028 Approx polarizability: 296.323 1.097 209.673 16.666 -16.076 78.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1278 -0.9106 0.0006 0.0007 0.0008 1.7302 Low frequencies --- 43.3134 72.3383 87.9794 Diagonal vibrational polarizability: 20.4360214 24.4488379 22.4205085 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 -- 43.3128 72.3382 87.9794 Red. masses -- 8.3900 6.3826 6.1461 Frc consts -- 0.0093 0.0197 0.0280 IR Inten -- 0.6048 2.7312 0.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.19 -0.07 0.04 0.02 2 6 -0.04 0.00 0.06 -0.03 0.00 0.03 -0.12 -0.02 0.01 3 6 -0.03 -0.02 0.07 -0.03 -0.01 -0.11 -0.09 -0.09 -0.03 4 6 -0.01 -0.03 0.07 -0.00 -0.02 -0.10 -0.04 -0.11 -0.06 5 6 0.01 -0.01 0.03 0.01 -0.00 0.00 0.02 -0.05 -0.03 6 6 0.00 0.02 -0.01 0.01 0.01 0.16 -0.00 0.03 0.00 7 1 0.01 0.04 -0.06 0.02 0.02 0.25 0.04 0.07 0.03 8 7 0.04 -0.02 0.01 0.01 0.00 -0.06 0.14 -0.08 -0.00 9 8 -0.10 -0.04 0.41 0.05 0.04 -0.20 0.19 -0.19 -0.03 10 8 0.18 -0.01 -0.41 -0.03 -0.02 0.02 0.20 0.01 0.05 11 6 -0.01 -0.01 0.06 0.00 -0.04 -0.10 -0.04 -0.11 -0.10 12 6 0.04 -0.10 -0.16 -0.01 -0.14 -0.21 -0.02 0.08 0.09 13 6 0.01 -0.01 -0.17 -0.00 -0.08 -0.03 -0.07 0.25 0.10 14 8 -0.08 0.18 0.04 0.02 0.21 0.37 -0.18 0.20 -0.03 15 1 0.08 -0.12 -0.39 -0.02 -0.30 -0.26 0.00 0.47 0.26 16 1 0.12 -0.25 -0.35 -0.02 -0.27 -0.38 0.04 0.18 0.26 17 1 -0.06 0.11 0.25 0.02 0.05 0.06 -0.05 -0.21 -0.28 18 1 -0.05 -0.04 0.08 -0.05 -0.03 -0.20 -0.12 -0.13 -0.02 19 1 -0.06 0.01 0.07 -0.05 0.01 0.04 -0.18 -0.00 0.03 20 1 -0.03 0.04 0.01 -0.01 0.03 0.32 -0.08 0.09 0.05 4 5 6 A A A Frequencies -- 100.6391 155.3816 219.1411 Red. masses -- 4.3675 5.6617 2.9160 Frc consts -- 0.0261 0.0805 0.0825 IR Inten -- 3.1072 2.5927 3.2367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.19 -0.01 -0.01 0.03 -0.05 0.06 -0.02 2 6 -0.03 0.00 0.06 0.00 -0.00 0.27 -0.10 0.02 0.00 3 6 -0.02 -0.02 0.22 -0.00 0.01 0.12 -0.07 -0.04 0.02 4 6 0.01 -0.03 0.14 -0.02 0.02 -0.15 0.02 -0.06 0.01 5 6 0.02 0.00 -0.02 -0.03 0.00 -0.21 0.04 -0.01 0.01 6 6 0.01 0.02 -0.20 -0.03 -0.00 -0.22 0.02 0.04 -0.00 7 1 0.02 0.04 -0.35 -0.03 -0.00 -0.31 0.06 0.08 -0.01 8 7 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.02 0.01 0.01 9 8 0.05 0.01 -0.12 -0.04 -0.12 0.15 -0.05 0.09 0.01 10 8 -0.03 0.01 0.15 -0.00 0.06 0.13 -0.08 -0.06 0.01 11 6 0.01 -0.05 0.13 -0.02 0.04 -0.22 0.04 -0.09 -0.00 12 6 0.07 -0.10 -0.02 -0.04 0.08 -0.13 0.10 -0.12 -0.15 13 6 0.03 -0.04 -0.15 0.01 -0.00 0.02 0.08 0.13 0.13 14 8 -0.10 0.14 0.02 0.19 -0.02 0.08 0.09 -0.01 -0.06 15 1 0.13 -0.15 -0.42 -0.11 -0.07 0.11 0.04 0.48 0.58 16 1 0.16 -0.18 -0.11 -0.11 0.14 -0.08 0.17 -0.23 -0.27 17 1 -0.01 -0.01 0.20 -0.04 -0.00 -0.30 -0.02 0.04 0.20 18 1 -0.02 -0.05 0.37 0.00 -0.00 0.24 -0.12 -0.09 0.04 19 1 -0.04 0.01 0.11 0.02 -0.02 0.54 -0.14 0.03 0.00 20 1 -0.03 0.05 -0.34 -0.01 -0.02 0.08 -0.07 0.12 -0.03 7 8 9 A A A Frequencies -- 222.7785 279.9542 313.5821 Red. masses -- 6.1227 3.7683 4.2237 Frc consts -- 0.1790 0.1740 0.2447 IR Inten -- 6.6594 5.8920 2.0457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.11 -0.05 0.09 0.09 -0.05 -0.03 0.15 2 6 -0.14 0.01 -0.11 -0.10 0.04 0.01 -0.02 0.02 0.00 3 6 -0.11 -0.03 0.09 -0.07 -0.04 -0.11 -0.02 0.05 -0.14 4 6 -0.07 -0.04 0.15 0.05 -0.07 -0.09 -0.03 0.04 0.00 5 6 -0.08 -0.05 0.17 0.07 -0.02 -0.13 -0.09 -0.00 -0.12 6 6 -0.10 -0.00 0.10 0.06 0.06 -0.04 -0.09 -0.02 -0.07 7 1 -0.07 0.03 0.11 0.12 0.12 -0.01 -0.10 -0.02 -0.09 8 7 -0.01 -0.07 0.03 -0.02 -0.01 -0.02 -0.05 -0.03 -0.06 9 8 0.03 -0.09 -0.08 -0.09 0.06 0.07 0.01 -0.20 -0.05 10 8 0.03 -0.05 -0.06 -0.10 -0.09 0.03 0.04 0.11 0.03 11 6 -0.06 0.05 -0.03 0.08 -0.10 0.03 0.01 0.08 0.28 12 6 0.06 0.22 -0.01 0.10 0.06 0.23 0.08 -0.03 0.02 13 6 0.13 0.03 -0.11 0.10 -0.05 -0.08 0.08 0.05 -0.00 14 8 0.35 0.05 0.04 0.01 0.05 -0.00 0.08 0.01 -0.05 15 1 0.00 -0.26 -0.26 0.19 -0.26 -0.45 0.10 0.08 0.02 16 1 0.09 0.31 0.13 0.13 0.16 0.38 0.19 -0.24 -0.23 17 1 -0.20 -0.05 -0.26 0.11 -0.21 -0.15 0.02 0.25 0.57 18 1 -0.13 -0.05 0.10 -0.12 -0.10 -0.12 -0.02 0.06 -0.20 19 1 -0.15 0.01 -0.26 -0.16 0.05 0.07 0.02 0.01 0.04 20 1 -0.14 0.03 -0.26 -0.06 0.16 0.24 -0.04 -0.08 0.34 10 11 12 A A A Frequencies -- 384.9250 395.9461 447.7716 Red. masses -- 5.5532 6.7836 3.6738 Frc consts -- 0.4848 0.6266 0.4340 IR Inten -- 2.0601 4.3639 1.9439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.01 0.02 -0.14 0.06 -0.03 -0.02 -0.01 2 6 0.01 -0.10 -0.08 -0.06 -0.24 0.06 0.02 0.03 0.16 3 6 -0.02 -0.00 0.08 -0.08 -0.20 -0.14 -0.01 0.09 -0.20 4 6 -0.03 0.01 0.01 -0.10 -0.16 0.00 0.00 0.06 0.06 5 6 -0.08 0.06 -0.04 0.02 -0.01 0.01 -0.05 0.01 0.26 6 6 -0.04 -0.09 0.10 0.03 -0.10 -0.14 -0.07 -0.01 -0.17 7 1 -0.11 -0.16 0.20 -0.04 -0.16 -0.28 -0.08 -0.01 -0.49 8 7 -0.11 0.16 -0.03 0.12 0.14 0.04 -0.04 -0.00 0.12 9 8 -0.07 -0.01 0.02 0.07 0.32 0.01 0.02 -0.00 -0.04 10 8 0.02 0.34 -0.01 0.10 0.11 0.02 0.00 -0.02 -0.06 11 6 0.07 -0.25 -0.10 -0.17 0.02 0.12 0.06 -0.08 -0.08 12 6 0.11 -0.12 0.06 -0.07 0.10 0.02 0.05 -0.06 0.01 13 6 0.11 0.00 -0.00 -0.05 0.04 -0.04 0.05 -0.01 0.01 14 8 0.02 0.04 0.00 0.11 0.00 -0.01 -0.02 0.01 0.01 15 1 0.17 0.09 0.01 -0.12 -0.11 -0.10 0.09 0.07 0.04 16 1 0.19 0.04 0.30 0.01 -0.00 -0.10 0.03 0.06 0.18 17 1 0.14 -0.41 -0.33 -0.31 0.13 0.24 0.12 -0.19 -0.23 18 1 0.03 0.05 0.15 -0.04 -0.15 -0.26 -0.01 0.12 -0.49 19 1 0.07 -0.11 -0.18 -0.11 -0.23 0.16 0.08 0.02 0.30 20 1 0.00 -0.15 -0.03 -0.00 -0.06 0.13 -0.02 -0.06 -0.09 13 14 15 A A A Frequencies -- 517.7352 569.1157 591.8837 Red. masses -- 3.6505 5.7513 5.6599 Frc consts -- 0.5765 1.0975 1.1682 IR Inten -- 5.2157 0.9367 14.4554 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.21 0.18 0.17 -0.13 -0.15 -0.07 0.08 2 6 0.05 0.02 -0.15 0.03 -0.01 0.14 -0.16 -0.04 -0.04 3 6 0.06 -0.04 0.02 0.09 -0.21 -0.11 -0.09 -0.03 0.03 4 6 -0.02 -0.04 0.28 0.02 -0.17 -0.04 0.20 -0.03 0.10 5 6 0.02 0.02 -0.02 0.09 -0.02 0.15 0.12 -0.10 0.07 6 6 0.04 0.07 -0.16 0.15 0.14 0.09 0.14 -0.13 -0.06 7 1 0.03 0.07 -0.36 0.19 0.18 0.02 0.26 0.01 -0.27 8 7 -0.01 -0.00 -0.05 -0.16 0.02 -0.02 -0.06 0.01 -0.03 9 8 -0.03 -0.05 0.02 -0.11 -0.18 -0.05 -0.06 -0.03 -0.02 10 8 -0.04 0.00 0.02 -0.06 0.18 -0.03 0.02 0.14 0.01 11 6 -0.08 -0.07 -0.04 -0.08 -0.01 0.04 0.17 0.25 -0.11 12 6 -0.04 -0.01 -0.07 -0.04 0.05 0.02 0.07 0.13 -0.07 13 6 -0.06 0.01 -0.02 -0.06 0.02 -0.01 0.07 -0.09 0.08 14 8 0.03 0.01 0.02 0.03 -0.01 -0.01 -0.16 -0.06 0.03 15 1 -0.11 0.05 0.11 -0.09 -0.07 -0.06 0.12 -0.06 0.02 16 1 -0.03 0.14 0.14 -0.00 -0.05 -0.11 -0.24 0.10 -0.22 17 1 -0.18 -0.19 -0.29 -0.17 0.10 0.19 0.03 0.32 -0.05 18 1 0.07 0.01 -0.21 0.06 -0.23 -0.21 -0.22 -0.16 -0.14 19 1 -0.04 0.05 -0.45 -0.22 0.04 0.28 -0.10 -0.05 -0.24 20 1 0.11 0.06 0.37 0.15 0.24 -0.35 -0.21 0.10 0.02 16 17 18 A A A Frequencies -- 672.8552 706.4914 745.2320 Red. masses -- 6.3752 4.7852 4.1715 Frc consts -- 1.7006 1.4072 1.3650 IR Inten -- 7.8015 9.6575 24.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.07 0.06 0.02 0.14 0.15 0.04 -0.07 2 6 -0.11 -0.16 0.07 -0.03 -0.05 -0.18 -0.03 -0.17 -0.01 3 6 -0.23 0.23 -0.06 -0.05 0.01 0.15 -0.07 -0.05 -0.06 4 6 -0.01 0.16 0.10 -0.02 0.02 -0.25 -0.11 0.01 0.09 5 6 0.17 0.17 -0.04 0.04 0.06 0.13 -0.06 0.14 -0.08 6 6 0.33 -0.14 0.05 0.10 -0.00 -0.16 -0.03 0.09 -0.01 7 1 0.29 -0.18 0.10 0.08 -0.03 -0.14 -0.18 -0.08 0.40 8 7 0.02 0.05 -0.08 -0.11 0.02 0.28 -0.00 0.05 0.08 9 8 0.05 -0.13 0.04 0.04 -0.06 -0.08 0.08 -0.05 -0.00 10 8 -0.10 -0.06 -0.01 -0.02 -0.00 -0.10 -0.07 -0.06 -0.05 11 6 -0.05 -0.04 0.05 0.00 -0.02 -0.01 -0.02 0.06 -0.01 12 6 -0.08 -0.06 0.01 -0.03 -0.01 0.06 0.12 0.10 -0.10 13 6 -0.11 0.05 -0.06 -0.04 0.03 -0.01 0.21 -0.10 0.08 14 8 0.09 0.03 -0.01 0.03 0.01 -0.01 -0.13 -0.04 0.03 15 1 -0.18 0.04 0.03 -0.04 -0.06 -0.10 0.29 0.01 0.09 16 1 0.01 0.01 0.12 0.05 -0.16 -0.14 -0.03 0.17 -0.03 17 1 0.04 -0.11 -0.02 0.09 0.07 0.19 -0.21 0.04 -0.15 18 1 -0.15 0.34 -0.19 -0.00 0.01 0.58 0.06 0.05 0.13 19 1 0.11 -0.21 0.09 -0.04 -0.05 -0.07 -0.15 -0.15 0.35 20 1 -0.08 0.27 -0.14 0.04 0.13 0.42 0.13 0.10 0.34 19 20 21 A A A Frequencies -- 757.2504 804.8262 843.7057 Red. masses -- 2.4394 2.0587 1.8034 Frc consts -- 0.8242 0.7857 0.7564 IR Inten -- 38.1231 10.7139 3.4523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.09 0.01 0.01 0.04 0.01 0.01 0.04 2 6 0.00 0.08 -0.01 0.00 -0.01 0.09 -0.03 -0.05 -0.01 3 6 0.04 0.01 -0.06 0.00 -0.01 0.04 0.00 -0.05 -0.01 4 6 0.07 -0.02 0.12 0.00 -0.00 0.01 0.00 0.01 -0.08 5 6 0.03 -0.07 -0.12 -0.01 0.01 -0.18 -0.00 -0.01 0.02 6 6 0.04 -0.04 -0.02 0.00 0.00 0.04 -0.01 0.02 0.02 7 1 0.13 0.03 0.52 0.00 0.01 -0.10 -0.01 0.02 -0.20 8 7 -0.06 -0.03 0.16 -0.05 -0.00 0.18 0.00 0.01 -0.01 9 8 -0.02 0.03 -0.06 0.02 0.01 -0.04 -0.00 0.00 0.00 10 8 0.05 0.03 -0.04 0.01 -0.01 -0.05 -0.01 0.00 0.00 11 6 -0.00 0.01 0.04 -0.01 0.00 0.00 0.03 0.12 0.13 12 6 -0.03 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 -0.10 -0.09 13 6 -0.07 0.01 -0.04 0.01 -0.00 0.00 -0.01 -0.03 -0.06 14 8 0.03 0.01 0.01 -0.00 0.00 -0.00 0.01 0.02 0.02 15 1 -0.12 0.06 0.09 0.02 0.00 0.00 -0.03 0.21 0.26 16 1 -0.02 0.13 0.19 -0.01 0.00 0.00 -0.07 0.39 0.58 17 1 -0.02 -0.11 -0.16 -0.02 0.00 0.00 0.16 -0.20 -0.35 18 1 -0.01 -0.06 0.13 -0.03 0.02 -0.50 0.02 -0.05 0.19 19 1 0.06 0.06 0.45 -0.04 0.02 -0.59 -0.09 -0.03 -0.02 20 1 -0.05 -0.03 0.49 -0.01 0.02 -0.55 -0.01 0.05 -0.19 22 23 24 A A A Frequencies -- 861.1371 887.8169 914.4818 Red. masses -- 8.1102 2.4134 1.9833 Frc consts -- 3.5434 1.1208 0.9772 IR Inten -- 30.2736 8.0216 2.5035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 0.03 -0.08 -0.03 0.06 0.04 0.01 0.05 2 6 0.00 -0.07 -0.02 0.04 0.14 -0.03 -0.02 -0.08 -0.04 3 6 -0.14 0.18 -0.02 0.04 0.04 -0.08 -0.02 -0.02 -0.11 4 6 -0.12 0.07 -0.04 -0.03 -0.04 -0.02 0.04 0.02 0.11 5 6 -0.00 -0.04 0.00 0.04 -0.01 -0.03 -0.02 0.01 -0.07 6 6 0.11 0.02 0.03 0.07 -0.08 0.06 -0.06 0.05 0.09 7 1 0.13 0.04 -0.20 0.14 0.02 -0.44 -0.10 0.03 -0.45 8 7 -0.06 -0.33 -0.01 -0.00 0.05 0.03 -0.01 -0.01 0.04 9 8 -0.31 0.13 -0.10 0.05 -0.02 0.01 -0.00 0.01 -0.01 10 8 0.33 0.02 0.11 -0.05 0.00 -0.02 0.01 -0.01 -0.00 11 6 -0.12 -0.06 0.02 -0.14 -0.08 0.05 0.11 0.02 -0.07 12 6 0.03 0.04 -0.04 0.05 0.08 -0.07 -0.01 -0.01 0.05 13 6 0.13 -0.04 0.03 0.07 -0.03 0.03 -0.08 0.03 -0.00 14 8 -0.05 -0.01 0.01 -0.05 -0.02 0.02 0.03 0.00 -0.01 15 1 0.17 0.01 0.04 0.06 -0.04 0.04 -0.10 -0.05 -0.09 16 1 0.04 0.11 0.07 0.12 0.11 -0.00 0.00 -0.19 -0.20 17 1 -0.26 -0.04 -0.01 -0.37 -0.06 -0.02 0.20 0.05 0.02 18 1 0.03 0.34 0.25 0.04 -0.01 0.51 0.02 -0.05 0.56 19 1 0.06 -0.08 0.02 0.17 0.11 0.18 -0.08 -0.08 0.32 20 1 0.13 0.22 -0.18 -0.07 -0.08 -0.37 0.03 0.03 -0.34 25 26 27 A A A Frequencies -- 977.2743 998.4440 1004.4802 Red. masses -- 1.4005 2.2741 1.3773 Frc consts -- 0.7881 1.3357 0.8188 IR Inten -- 4.8089 59.2808 14.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.06 0.01 -0.00 -0.07 0.00 -0.00 0.08 2 6 0.00 -0.00 0.08 -0.01 -0.03 0.04 -0.01 -0.01 -0.10 3 6 -0.01 0.01 -0.09 -0.02 0.03 0.01 0.00 0.00 0.06 4 6 0.01 -0.00 0.01 0.03 0.00 -0.04 0.02 0.00 -0.01 5 6 0.00 0.00 0.04 -0.01 0.00 -0.00 -0.00 0.01 0.00 6 6 -0.01 0.00 -0.11 -0.03 0.03 0.05 -0.01 0.01 -0.04 7 1 -0.02 -0.05 0.64 -0.05 0.04 -0.33 -0.03 -0.02 0.29 8 7 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 9 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.00 0.05 -0.05 0.05 0.01 -0.03 -0.01 12 6 0.03 0.02 -0.01 0.18 0.11 -0.08 0.06 0.03 -0.03 13 6 -0.04 0.00 -0.00 -0.18 0.01 -0.00 -0.06 -0.00 -0.01 14 8 -0.01 -0.01 0.01 -0.03 -0.06 0.04 -0.01 -0.02 0.01 15 1 -0.08 -0.04 0.00 -0.36 -0.18 0.04 -0.11 -0.05 0.03 16 1 0.12 0.00 -0.02 0.60 0.12 0.03 0.17 0.15 0.17 17 1 0.00 -0.02 -0.02 -0.00 -0.07 -0.01 -0.03 0.11 0.21 18 1 0.01 -0.04 0.48 0.00 0.06 -0.06 -0.01 0.04 -0.37 19 1 -0.01 0.01 -0.42 0.01 -0.03 -0.25 0.02 -0.03 0.58 20 1 -0.00 0.00 -0.33 0.03 -0.03 0.40 -0.02 0.01 -0.50 28 29 30 A A A Frequencies -- 1016.1939 1034.5141 1075.1856 Red. masses -- 1.1360 1.8129 2.5905 Frc consts -- 0.6911 1.1431 1.7644 IR Inten -- 20.9158 3.4895 1.2219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.23 0.00 -0.01 2 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.17 -0.00 3 6 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.18 0.05 0.01 4 6 0.02 0.00 0.02 0.00 -0.01 -0.00 0.03 -0.06 -0.00 5 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.03 -0.09 -0.01 6 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.09 0.00 7 1 -0.01 0.01 -0.08 -0.01 -0.00 -0.01 -0.31 -0.41 -0.03 8 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 9 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.01 10 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 11 6 0.00 -0.04 -0.08 0.00 -0.02 -0.03 0.03 0.02 0.01 12 6 -0.01 -0.03 -0.01 0.01 0.08 0.10 0.00 -0.01 -0.01 13 6 0.01 -0.01 -0.02 0.00 -0.14 -0.18 -0.01 0.01 -0.00 14 8 0.00 0.01 0.00 -0.00 0.03 0.05 0.00 0.00 -0.00 15 1 0.02 0.03 0.01 -0.08 0.54 0.73 -0.01 -0.01 -0.02 16 1 -0.09 0.33 0.47 0.05 -0.15 -0.22 -0.08 0.07 0.07 17 1 -0.06 0.41 0.64 -0.03 0.06 0.10 -0.03 0.04 0.02 18 1 0.02 -0.00 0.15 -0.02 -0.00 0.00 -0.48 -0.26 -0.02 19 1 -0.00 -0.01 -0.15 0.01 0.00 -0.01 -0.18 0.22 0.04 20 1 -0.00 -0.01 0.12 0.01 -0.02 0.01 0.34 -0.27 -0.01 31 32 33 A A A Frequencies -- 1099.3841 1171.6841 1196.6895 Red. masses -- 2.9356 2.0155 1.1117 Frc consts -- 2.0905 1.6302 0.9380 IR Inten -- 12.2565 10.7729 1.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 -0.04 -0.08 -0.00 -0.01 0.06 0.00 2 6 -0.04 0.12 0.01 0.04 0.00 -0.00 0.04 -0.02 -0.00 3 6 0.10 -0.15 -0.01 -0.06 -0.03 0.00 -0.01 0.00 0.00 4 6 -0.08 0.06 0.02 0.07 -0.04 -0.01 0.04 -0.02 -0.01 5 6 -0.02 0.25 0.00 0.10 0.20 0.01 -0.00 -0.02 -0.00 6 6 0.08 -0.16 0.00 -0.04 0.11 0.00 -0.03 -0.02 0.00 7 1 -0.32 -0.57 -0.07 -0.09 0.07 -0.01 -0.33 -0.33 -0.02 8 7 -0.01 -0.04 -0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 9 8 -0.05 -0.00 -0.02 -0.05 -0.02 -0.02 0.01 0.00 0.00 10 8 0.06 -0.04 0.02 0.03 -0.02 0.01 -0.00 0.01 -0.00 11 6 0.03 0.02 -0.02 0.00 -0.01 0.03 -0.00 -0.01 0.01 12 6 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.04 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 16 1 0.15 -0.02 0.00 -0.19 0.03 -0.02 -0.05 0.01 -0.00 17 1 0.20 0.01 0.04 -0.15 -0.03 -0.08 -0.09 -0.01 -0.02 18 1 0.02 -0.25 -0.01 -0.39 -0.38 -0.00 -0.14 -0.14 -0.01 19 1 -0.44 0.21 0.01 0.49 -0.09 -0.02 0.51 -0.12 -0.02 20 1 -0.08 0.16 0.03 0.09 -0.53 -0.01 -0.19 0.64 0.02 34 35 36 A A A Frequencies -- 1231.7879 1303.9850 1318.5321 Red. masses -- 1.6569 2.5108 1.4523 Frc consts -- 1.4812 2.5154 1.4876 IR Inten -- 10.9255 43.5468 28.4594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 0.04 0.00 -0.03 0.02 0.00 2 6 -0.07 -0.04 0.00 0.03 -0.07 -0.00 -0.01 0.01 -0.00 3 6 0.06 0.06 0.00 0.01 -0.05 -0.01 -0.04 0.00 0.00 4 6 0.17 -0.00 -0.03 0.15 0.22 0.00 -0.00 -0.08 0.01 5 6 0.06 0.03 0.01 0.05 -0.04 0.00 0.11 -0.01 -0.00 6 6 -0.06 0.02 0.01 -0.08 -0.03 0.00 -0.01 0.04 0.00 7 1 -0.37 -0.29 -0.02 0.05 0.10 0.01 -0.35 -0.31 -0.01 8 7 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 9 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 11 6 -0.03 -0.06 0.05 -0.16 -0.05 0.00 -0.05 0.06 -0.04 12 6 -0.01 0.00 -0.00 -0.09 0.04 -0.03 -0.07 -0.01 0.00 13 6 0.00 0.00 -0.00 0.08 -0.01 0.01 0.04 -0.01 0.00 14 8 0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 15 1 -0.00 0.00 -0.01 0.04 -0.04 0.04 0.08 0.02 -0.00 16 1 -0.31 0.01 -0.08 0.47 -0.03 0.03 0.57 -0.08 0.10 17 1 -0.48 -0.03 -0.10 0.32 -0.14 0.08 0.33 0.00 0.02 18 1 0.25 0.26 0.02 -0.39 -0.50 0.00 0.29 0.36 0.00 19 1 -0.49 0.04 0.01 -0.30 -0.00 0.02 0.15 -0.02 -0.00 20 1 -0.00 -0.04 0.01 0.01 0.01 -0.00 0.05 -0.23 -0.00 37 38 39 A A A Frequencies -- 1339.2113 1368.0921 1392.8677 Red. masses -- 1.3374 4.6725 11.8201 Frc consts -- 1.4132 5.1526 13.5111 IR Inten -- 15.6950 8.1080 226.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.22 0.00 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 0.19 -0.02 -0.00 0.05 -0.01 -0.00 3 6 -0.01 -0.00 0.00 -0.18 -0.18 0.00 -0.04 -0.05 -0.00 4 6 -0.01 -0.01 0.01 -0.12 0.19 -0.00 -0.01 0.11 -0.00 5 6 0.03 -0.02 -0.00 0.24 -0.05 -0.00 0.05 -0.17 -0.01 6 6 -0.01 0.00 0.00 -0.11 -0.15 0.00 -0.02 -0.01 -0.00 7 1 -0.09 -0.08 0.00 0.00 -0.03 0.01 -0.13 -0.12 0.02 8 7 0.01 0.02 0.01 -0.01 -0.07 0.00 0.10 0.64 0.04 9 8 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.33 -0.19 -0.12 10 8 0.00 -0.00 0.00 -0.04 0.06 -0.01 0.26 -0.29 0.08 11 6 0.00 -0.09 0.06 0.07 -0.01 0.00 -0.00 0.01 -0.02 12 6 -0.01 0.10 -0.07 0.09 -0.03 0.03 0.03 -0.03 0.02 13 6 0.02 -0.00 0.00 -0.05 0.01 -0.01 -0.02 -0.00 0.00 14 8 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 15 1 -0.12 -0.10 0.07 -0.06 0.00 -0.01 0.08 0.07 -0.06 16 1 -0.54 0.16 -0.14 -0.33 0.01 -0.04 0.04 -0.02 0.04 17 1 0.70 -0.20 0.20 -0.46 0.09 -0.08 -0.38 0.10 -0.03 18 1 0.10 0.12 0.00 0.28 0.32 -0.02 0.04 0.03 0.00 19 1 0.03 -0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.01 20 1 0.01 -0.04 -0.00 0.11 -0.37 -0.01 0.01 -0.08 -0.00 40 41 42 A A A Frequencies -- 1447.8036 1485.9939 1520.8450 Red. masses -- 1.2328 2.2729 2.5728 Frc consts -- 1.5225 2.9571 3.5062 IR Inten -- 7.1489 15.8163 18.3294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 -0.10 -0.00 0.09 0.05 -0.00 2 6 0.00 -0.00 -0.00 0.16 0.03 -0.01 -0.10 0.07 0.01 3 6 0.00 0.00 0.00 -0.09 0.05 0.01 -0.08 -0.13 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.13 0.00 0.18 -0.01 -0.01 5 6 0.01 0.00 0.00 0.10 0.09 0.00 -0.11 0.11 0.01 6 6 -0.01 -0.00 0.00 -0.15 -0.05 0.00 -0.07 -0.14 -0.00 7 1 -0.00 0.00 0.00 0.21 0.34 0.01 0.38 0.32 0.01 8 7 0.00 -0.01 0.00 0.03 0.01 0.01 -0.02 0.02 -0.02 9 8 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.01 11 6 -0.01 -0.02 0.01 0.02 0.02 0.00 -0.02 -0.02 0.02 12 6 0.02 0.04 -0.02 -0.03 0.00 -0.01 -0.05 0.02 -0.02 13 6 -0.09 0.01 -0.02 0.01 -0.00 -0.00 0.02 0.00 -0.00 14 8 0.02 -0.07 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.64 0.61 -0.41 -0.01 -0.02 0.02 0.04 0.02 -0.01 16 1 -0.05 0.05 -0.04 0.09 0.01 0.03 0.07 -0.00 -0.01 17 1 0.11 -0.04 0.03 0.09 0.00 -0.00 -0.00 -0.04 -0.01 18 1 -0.01 -0.01 -0.00 -0.04 0.13 -0.00 0.43 0.42 0.00 19 1 -0.02 0.00 0.00 -0.50 0.18 0.03 0.47 -0.04 -0.02 20 1 -0.01 0.01 0.00 -0.20 0.60 0.02 0.12 0.05 -0.00 43 44 45 A A A Frequencies -- 1612.7342 1632.7833 1666.8545 Red. masses -- 6.6925 7.1109 7.5911 Frc consts -- 10.2557 11.1695 12.4265 IR Inten -- 31.7184 171.6501 30.5150 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.30 -0.01 0.00 0.29 0.01 0.15 -0.00 -0.01 2 6 -0.23 0.17 0.01 -0.10 -0.13 -0.00 -0.30 0.01 0.01 3 6 0.03 -0.15 -0.01 0.17 0.20 0.00 0.24 0.12 -0.00 4 6 -0.07 0.21 0.00 -0.04 -0.16 -0.00 -0.23 -0.01 0.00 5 6 0.17 -0.08 -0.01 -0.01 0.09 -0.00 0.34 -0.01 -0.00 6 6 -0.09 0.11 0.00 -0.10 -0.24 -0.00 -0.24 -0.12 0.00 7 1 -0.09 0.12 -0.00 0.26 0.09 -0.00 0.15 0.31 0.02 8 7 0.28 -0.07 0.10 0.36 -0.04 0.11 -0.29 0.06 -0.08 9 8 -0.13 -0.04 -0.05 -0.17 -0.06 -0.06 0.11 0.02 0.03 10 8 -0.12 0.10 -0.04 -0.13 0.09 -0.04 0.10 -0.07 0.03 11 6 -0.06 0.01 -0.03 0.07 -0.01 0.01 0.11 -0.03 0.02 12 6 0.09 -0.03 0.03 -0.07 0.02 -0.02 -0.06 0.03 -0.02 13 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.02 0.03 -0.02 14 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 15 1 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 16 1 -0.12 -0.03 -0.01 0.11 0.02 0.03 0.07 0.03 0.00 17 1 -0.07 0.04 0.00 -0.07 0.03 0.01 -0.08 0.02 0.02 18 1 0.27 0.10 0.01 -0.26 -0.28 -0.01 -0.15 -0.32 -0.02 19 1 0.38 0.06 -0.02 0.11 -0.20 -0.01 0.35 -0.13 -0.02 20 1 -0.07 0.48 0.01 0.22 -0.39 -0.01 0.13 0.12 -0.00 46 47 48 A A A Frequencies -- 1670.5957 1798.1957 2929.9724 Red. masses -- 6.2675 7.9312 1.0844 Frc consts -- 10.3059 15.1099 5.4847 IR Inten -- 222.7859 128.6314 213.9138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.04 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.04 -0.08 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 4 6 -0.07 0.09 -0.01 0.03 -0.02 0.01 0.00 0.00 -0.00 5 6 -0.05 -0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 6 6 0.07 0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.09 -0.09 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 8 7 0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 8 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.39 -0.17 0.13 -0.13 0.07 -0.05 0.00 0.00 -0.00 12 6 -0.38 0.14 -0.12 0.12 -0.10 0.08 0.00 -0.00 0.00 13 6 0.12 0.12 -0.08 0.19 0.46 -0.33 -0.06 0.04 -0.04 14 8 -0.04 -0.09 0.07 -0.11 -0.30 0.22 0.00 0.00 -0.00 15 1 0.02 0.02 -0.01 -0.48 -0.13 0.06 0.69 -0.54 0.47 16 1 0.43 0.12 -0.01 -0.37 -0.08 0.02 -0.00 0.04 -0.03 17 1 -0.55 -0.01 0.02 0.17 0.04 -0.02 0.00 -0.01 0.00 18 1 0.06 0.04 -0.03 -0.00 0.01 0.01 0.00 0.00 0.00 19 1 -0.01 0.05 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.06 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3182.4377 3200.4079 3215.3714 Red. masses -- 1.0912 1.0870 1.0910 Frc consts -- 6.5113 6.5600 6.6458 IR Inten -- 10.9292 1.6214 8.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.00 -0.06 -0.02 0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 0.00 -0.01 -0.00 3 6 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.04 0.04 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.05 -0.04 -0.00 -0.09 0.08 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.01 -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 -0.03 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.16 0.80 -0.56 -0.01 -0.05 0.03 -0.01 -0.05 0.03 17 1 -0.01 -0.05 0.03 -0.00 -0.01 0.00 -0.01 -0.04 0.02 18 1 0.06 -0.06 -0.01 0.26 -0.24 -0.03 0.44 -0.41 -0.05 19 1 0.01 0.03 0.00 0.17 0.79 0.02 0.03 0.15 0.00 20 1 -0.00 -0.00 0.00 -0.43 -0.13 0.01 0.73 0.23 -0.02 52 53 54 A A A Frequencies -- 3221.2060 3223.1116 3252.4601 Red. masses -- 1.0884 1.0953 1.0927 Frc consts -- 6.6540 6.7042 6.8102 IR Inten -- 0.2752 10.7432 1.8602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 3 6 0.01 -0.00 -0.00 0.05 -0.04 -0.01 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.06 0.00 7 1 -0.01 0.01 0.00 -0.08 0.07 0.00 0.71 -0.68 -0.03 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 -0.02 -0.07 0.04 0.00 0.01 -0.01 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 0.01 0.05 -0.04 0.01 0.03 -0.02 0.00 0.00 -0.00 17 1 0.22 0.82 -0.49 -0.04 -0.13 0.08 -0.00 -0.00 0.00 18 1 -0.06 0.05 0.01 -0.51 0.47 0.06 -0.02 0.02 0.00 19 1 0.02 0.10 0.00 0.11 0.53 0.01 0.00 0.03 0.00 20 1 0.09 0.03 -0.00 0.40 0.12 -0.01 0.16 0.05 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 1507.841986 3164.031076 4577.710576 X 0.999966 0.006766 0.004717 Y -0.006740 0.999961 -0.005701 Z -0.004755 0.005669 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05744 0.02737 0.01892 Rotational constants (GHZ): 1.19690 0.57039 0.39425 Zero-point vibrational energy 383913.8 (Joules/Mol) 91.75761 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.32 104.08 126.58 144.80 223.56 (Kelvin) 315.30 320.53 402.79 451.17 553.82 569.68 644.24 744.91 818.83 851.59 968.09 1016.48 1072.22 1089.51 1157.97 1213.90 1238.98 1277.37 1315.74 1406.08 1436.54 1445.22 1462.08 1488.44 1546.95 1581.77 1685.79 1721.77 1772.27 1876.14 1897.07 1926.83 1968.38 2004.03 2083.07 2138.01 2188.16 2320.36 2349.21 2398.23 2403.61 2587.20 4215.58 4578.82 4604.67 4626.20 4634.60 4637.34 4679.56 Zero-point correction= 0.146225 (Hartree/Particle) Thermal correction to Energy= 0.157278 Thermal correction to Enthalpy= 0.158222 Thermal correction to Gibbs Free Energy= 0.107935 Sum of electronic and zero-point Energies= -627.318796 Sum of electronic and thermal Energies= -627.307743 Sum of electronic and thermal Enthalpies= -627.306799 Sum of electronic and thermal Free Energies= -627.357086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.693 40.476 105.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.458 Vibrational 96.916 34.515 32.961 Vibration 1 0.595 1.980 5.101 Vibration 2 0.598 1.967 4.089 Vibration 3 0.601 1.958 3.705 Vibration 4 0.604 1.949 3.442 Vibration 5 0.620 1.897 2.605 Vibration 6 0.647 1.812 1.966 Vibration 7 0.648 1.806 1.936 Vibration 8 0.680 1.711 1.534 Vibration 9 0.701 1.648 1.343 Vibration 10 0.754 1.502 1.020 Vibration 11 0.763 1.479 0.978 Vibration 12 0.807 1.366 0.803 Vibration 13 0.873 1.211 0.615 Vibration 14 0.925 1.098 0.506 Vibration 15 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.225731D-49 -49.646409 -114.315081 Total V=0 0.409626D+18 17.612388 40.554022 Vib (Bot) 0.145731D-63 -63.836447 -146.988852 Vib (Bot) 1 0.477567D+01 0.679035 1.563535 Vib (Bot) 2 0.285017D+01 0.454871 1.047379 Vib (Bot) 3 0.233778D+01 0.368803 0.849201 Vib (Bot) 4 0.203899D+01 0.309415 0.712454 Vib (Bot) 5 0.130291D+01 0.114915 0.264602 Vib (Bot) 6 0.902955D+00 -0.044334 -0.102082 Vib (Bot) 7 0.886854D+00 -0.052148 -0.120075 Vib (Bot) 8 0.686777D+00 -0.163184 -0.375745 Vib (Bot) 9 0.601750D+00 -0.220584 -0.507914 Vib (Bot) 10 0.468092D+00 -0.329669 -0.759091 Vib (Bot) 11 0.451484D+00 -0.345358 -0.795215 Vib (Bot) 12 0.383670D+00 -0.416042 -0.957971 Vib (Bot) 13 0.312416D+00 -0.505267 -1.163421 Vib (Bot) 14 0.270665D+00 -0.567568 -1.306875 Vib (Bot) 15 0.254382D+00 -0.594514 -1.368918 Vib (V=0) 0.264453D+04 3.422349 7.880251 Vib (V=0) 1 0.530178D+01 0.724422 1.668042 Vib (V=0) 2 0.339370D+01 0.530673 1.221919 Vib (V=0) 3 0.289065D+01 0.460996 1.061481 Vib (V=0) 4 0.259940D+01 0.414873 0.955280 Vib (V=0) 5 0.189556D+01 0.277737 0.639513 Vib (V=0) 6 0.153215D+01 0.185301 0.426670 Vib (V=0) 7 0.151809D+01 0.181298 0.417454 Vib (V=0) 8 0.134951D+01 0.130175 0.299740 Vib (V=0) 9 0.128237D+01 0.108013 0.248710 Vib (V=0) 10 0.118492D+01 0.073688 0.169672 Vib (V=0) 11 0.117367D+01 0.069548 0.160140 Vib (V=0) 12 0.113024D+01 0.053171 0.122430 Vib (V=0) 13 0.108958D+01 0.037259 0.085791 Vib (V=0) 14 0.106856D+01 0.028799 0.066311 Vib (V=0) 15 0.106099D+01 0.025711 0.059203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.167289D+07 6.223468 14.330065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002663 -0.000007128 -0.000012827 2 6 0.000004182 0.000005276 0.000010129 3 6 -0.000027057 0.000000270 0.000007218 4 6 0.000012426 0.000009710 -0.000028226 5 6 0.000042792 0.000014495 0.000010228 6 6 -0.000019557 -0.000006988 -0.000007573 7 1 0.000006754 -0.000000702 -0.000005180 8 7 0.000023009 -0.000000241 -0.000022321 9 8 -0.000034537 -0.000008850 -0.000002833 10 8 -0.000021212 0.000000752 0.000026389 11 6 0.000020413 0.000010231 0.000040084 12 6 0.000025876 -0.000006417 -0.000004483 13 6 -0.000036911 -0.000007065 -0.000019466 14 8 0.000001206 0.000000369 0.000002778 15 1 0.000008374 0.000009478 0.000008441 16 1 0.000001132 -0.000005053 0.000004216 17 1 -0.000003568 -0.000002873 -0.000002396 18 1 -0.000001900 -0.000006644 -0.000004232 19 1 -0.000000375 -0.000002247 0.000000407 20 1 0.000001615 0.000003628 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042792 RMS 0.000014950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035579 RMS 0.000011215 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 --- 0.00244 0.00530 0.00734 0.01643 0.01757 Eigenvalues --- 0.01828 0.02035 0.02074 0.02316 0.02467 Eigenvalues --- 0.02582 0.02641 0.02781 0.02813 0.03042 Eigenvalues --- 0.07784 0.10984 0.11115 0.11304 0.11678 Eigenvalues --- 0.12322 0.12484 0.12684 0.14615 0.16528 Eigenvalues --- 0.17296 0.17922 0.19043 0.19459 0.20913 Eigenvalues --- 0.22776 0.23653 0.23900 0.28143 0.30714 Eigenvalues --- 0.32150 0.33166 0.35906 0.36119 0.36470 Eigenvalues --- 0.36533 0.36668 0.36906 0.38413 0.40785 Eigenvalues --- 0.44146 0.46267 0.47257 0.51344 0.54309 Eigenvalues --- 0.59404 0.60758 0.77583 0.85045 Angle between quadratic step and forces= 72.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026206 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 0.00001 0.00000 0.00003 0.00003 2.63882 R2 2.62866 -0.00000 0.00000 -0.00003 -0.00003 2.62863 R3 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R4 2.63023 -0.00000 0.00000 -0.00003 -0.00003 2.63021 R5 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R6 2.66015 0.00003 0.00000 0.00008 0.00008 2.66023 R7 2.05038 -0.00000 0.00000 -0.00001 -0.00001 2.05037 R8 2.66797 0.00001 0.00000 -0.00002 -0.00002 2.66795 R9 2.77824 0.00003 0.00000 0.00007 0.00007 2.77831 R10 2.63439 0.00002 0.00000 0.00007 0.00007 2.63446 R11 2.78555 -0.00003 0.00000 -0.00008 -0.00008 2.78547 R12 2.04628 0.00001 0.00000 0.00001 0.00001 2.04629 R13 2.32710 -0.00003 0.00000 -0.00004 -0.00004 2.32705 R14 2.32521 -0.00002 0.00000 -0.00003 -0.00003 2.32518 R15 2.54566 -0.00001 0.00000 -0.00003 -0.00003 2.54563 R16 2.05080 -0.00000 0.00000 0.00000 0.00000 2.05080 R17 2.79417 -0.00003 0.00000 -0.00009 -0.00009 2.79408 R18 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R19 2.30080 0.00000 0.00000 0.00001 0.00001 2.30080 R20 2.09959 0.00001 0.00000 0.00004 0.00004 2.09963 A1 2.08513 -0.00000 0.00000 -0.00003 -0.00003 2.08511 A2 2.10567 0.00000 0.00000 0.00001 0.00001 2.10569 A3 2.09238 0.00000 0.00000 0.00001 0.00001 2.09239 A4 2.09826 0.00000 0.00000 0.00001 0.00001 2.09826 A5 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A6 2.08714 -0.00000 0.00000 -0.00001 -0.00001 2.08713 A7 2.12943 0.00001 0.00000 0.00003 0.00003 2.12946 A8 2.08879 -0.00001 0.00000 -0.00003 -0.00003 2.08876 A9 2.06441 -0.00000 0.00000 -0.00001 -0.00001 2.06441 A10 2.02700 -0.00001 0.00000 -0.00004 -0.00004 2.02696 A11 2.08453 -0.00000 0.00000 -0.00002 -0.00002 2.08452 A12 2.17016 0.00002 0.00000 0.00005 0.00005 2.17020 A13 2.13712 0.00000 0.00000 0.00000 0.00000 2.13712 A14 2.11612 0.00003 0.00000 0.00010 0.00010 2.11622 A15 2.02938 -0.00004 0.00000 -0.00009 -0.00009 2.02929 A16 2.08924 0.00001 0.00000 0.00003 0.00003 2.08927 A17 2.12297 0.00000 0.00000 0.00004 0.00004 2.12301 A18 2.07092 -0.00001 0.00000 -0.00007 -0.00007 2.07084 A19 2.06027 -0.00000 0.00000 -0.00004 -0.00004 2.06024 A20 2.05079 -0.00003 0.00000 -0.00005 -0.00005 2.05074 A21 2.17200 0.00003 0.00000 0.00009 0.00009 2.17208 A22 2.17085 0.00001 0.00000 0.00008 0.00008 2.17093 A23 2.06753 -0.00001 0.00000 -0.00010 -0.00010 2.06743 A24 2.04470 -0.00000 0.00000 0.00002 0.00002 2.04473 A25 2.11149 0.00000 0.00000 0.00001 0.00001 2.11151 A26 2.12772 0.00000 0.00000 0.00002 0.00002 2.12774 A27 2.04353 -0.00000 0.00000 -0.00003 -0.00003 2.04350 A28 2.17440 -0.00000 0.00000 0.00000 0.00000 2.17440 A29 2.00613 0.00001 0.00000 0.00005 0.00005 2.00618 A30 2.10265 -0.00001 0.00000 -0.00005 -0.00005 2.10260 D1 -0.00365 -0.00000 0.00000 0.00001 0.00001 -0.00364 D2 -3.12957 0.00000 0.00000 0.00012 0.00012 -3.12944 D3 3.13517 -0.00000 0.00000 0.00003 0.00003 3.13520 D4 0.00925 0.00000 0.00000 0.00015 0.00015 0.00940 D5 -0.01218 -0.00000 0.00000 -0.00009 -0.00009 -0.01226 D6 3.14156 -0.00000 0.00000 -0.00010 -0.00010 3.14146 D7 3.13217 -0.00000 0.00000 -0.00011 -0.00011 3.13206 D8 0.00272 -0.00000 0.00000 -0.00012 -0.00012 0.00260 D9 0.01791 0.00000 0.00000 0.00008 0.00008 0.01799 D10 -3.08744 0.00001 0.00000 0.00021 0.00021 -3.08722 D11 -3.13926 -0.00000 0.00000 -0.00003 -0.00003 -3.13929 D12 0.03858 0.00000 0.00000 0.00010 0.00010 0.03868 D13 -0.01525 -0.00000 0.00000 -0.00009 -0.00009 -0.01534 D14 -3.10066 0.00000 0.00000 0.00013 0.00013 -3.10053 D15 3.09058 -0.00000 0.00000 -0.00022 -0.00022 3.09036 D16 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D17 -0.00104 -0.00000 0.00000 0.00001 0.00001 -0.00103 D18 3.10302 0.00001 0.00000 0.00028 0.00028 3.10330 D19 3.08129 -0.00001 0.00000 -0.00022 -0.00022 3.08107 D20 -0.09783 -0.00000 0.00000 0.00004 0.00004 -0.09779 D21 -0.61787 -0.00000 0.00000 0.00018 0.00018 -0.61769 D22 2.50825 -0.00000 0.00000 0.00016 0.00016 2.50841 D23 2.58481 0.00000 0.00000 0.00042 0.00042 2.58524 D24 -0.57225 0.00000 0.00000 0.00040 0.00040 -0.57186 D25 0.01469 0.00000 0.00000 0.00007 0.00007 0.01476 D26 -3.13869 0.00000 0.00000 0.00008 0.00008 -3.13860 D27 -3.09113 -0.00000 0.00000 -0.00018 -0.00018 -3.09131 D28 0.03868 -0.00000 0.00000 -0.00017 -0.00017 0.03851 D29 -0.33932 -0.00000 0.00000 -0.00033 -0.00033 -0.33965 D30 2.81858 -0.00000 0.00000 -0.00035 -0.00035 2.81823 D31 2.76696 0.00000 0.00000 -0.00008 -0.00008 2.76688 D32 -0.35833 0.00000 0.00000 -0.00010 -0.00010 -0.35843 D33 3.08312 -0.00000 0.00000 -0.00002 -0.00002 3.08309 D34 -0.09111 -0.00000 0.00000 0.00002 0.00002 -0.09109 D35 -0.04318 -0.00000 0.00000 0.00000 0.00000 -0.04318 D36 3.06578 0.00000 0.00000 0.00004 0.00004 3.06582 D37 -0.05940 0.00000 0.00000 -0.00056 -0.00056 -0.05997 D38 3.08597 -0.00001 0.00000 -0.00068 -0.00068 3.08529 D39 3.11330 -0.00000 0.00000 -0.00060 -0.00060 3.11270 D40 -0.02451 -0.00001 0.00000 -0.00072 -0.00072 -0.02523 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.630524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,18) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4118 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4702 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,8) 1.474 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0828 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2314 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2304 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3471 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0852 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4786 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0881 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2175 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4694 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.6461 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8843 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2212 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1887 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.5841 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0073 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.6791 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2821 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.1386 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.4349 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.3408 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4478 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.2449 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.2749 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7044 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.6373 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.6548 -DE/DX = 0.0 ! ! A19 A(5,8,9) 118.0449 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.5015 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.4463 -DE/DX = 0.0 ! ! A22 A(4,11,12) 124.3806 -DE/DX = 0.0 ! ! A23 A(4,11,17) 118.461 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.1528 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.9797 -DE/DX = 0.0 ! ! A26 A(11,12,16) 121.9096 -DE/DX = 0.0 ! ! A27 A(13,12,16) 117.0858 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.5838 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.943 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.4729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.209 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.3109 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.6319 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.53 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6977 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9981 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.1559 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.0262 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) -176.897 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.8664 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) 2.2104 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8739 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.6549 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 177.0772 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.2962 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0597 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 177.7902 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 176.5448 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -5.6053 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -35.4012 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 143.7121 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 148.0989 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -32.7877 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.8415 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.8336 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -177.1085 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 2.2164 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -19.4415 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 161.4926 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 158.5351 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -20.5308 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 176.6497 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -5.2199 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -2.4742 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 175.6561 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -3.4036 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 176.8131 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 178.379 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -1.4043 -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 0.259824D+01 0.660406D+01 0.220288D+02 x -0.249041D+01 -0.632998D+01 -0.211145D+02 y 0.289232D+00 0.735155D+00 0.245221D+01 z 0.681949D+00 0.173334D+01 0.578181D+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 0.116318D+03 0.172366D+02 0.191783D+02 aniso 0.116630D+03 0.172827D+02 0.192296D+02 xx 0.150398D+03 0.222866D+02 0.247972D+02 yx 0.147952D+01 0.219242D+00 0.243939D+00 yy 0.470536D+02 0.697263D+01 0.775810D+01 zx 0.287012D+02 0.425308D+01 0.473219D+01 zy 0.104755D+02 0.155230D+01 0.172717D+01 zz 0.151503D+03 0.224504D+02 0.249795D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01486055 -0.02578590 -0.13845121 6 2.53242702 -0.41154003 0.55164953 6 4.42374791 -0.39419335 -1.27611716 6 3.89673685 0.04512748 -3.84626652 6 1.33188744 0.43196196 -4.47073867 6 -0.58535897 0.38382991 -2.66467450 1 -2.51481567 0.69015605 -3.27345402 7 0.55076729 1.00018156 -7.08344746 8 2.16277168 1.80310850 -8.55725966 8 -1.68433757 0.66863421 -7.63207287 6 5.96302321 -0.05733509 -5.70061030 6 8.34423536 0.71824560 -5.24380737 6 10.34749075 0.42249275 -7.16913479 8 10.05969707 -0.60927241 -9.20538158 1 12.21440428 1.22048550 -6.63423742 1 8.86911677 1.63525318 -3.47975992 1 5.57070584 -0.82998114 -7.55934648 1 6.36155629 -0.79023811 -0.73564591 1 3.02356283 -0.75440760 2.51484347 1 -1.47187382 -0.04784482 1.27473374 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259824D+01 0.660406D+01 0.220288D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259824D+01 0.660406D+01 0.220288D+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 0.116318D+03 0.172366D+02 0.191783D+02 aniso 0.116630D+03 0.172827D+02 0.192296D+02 xx 0.167421D+03 0.248093D+02 0.276040D+02 yx 0.294172D+01 0.435918D+00 0.485024D+00 yy 0.464844D+02 0.688827D+01 0.766424D+01 zx -0.237363D+02 -0.351736D+01 -0.391359D+01 zy -0.652206D+01 -0.966469D+00 -0.107534D+01 zz 0.135049D+03 0.200121D+02 0.222665D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H7O3N antisyn\\0,1\C,0.0712125525,-0.0210025404,-0.0101731682\C ,0.0666746516,-0.0698833824,1.3853485261\C,1.2670339309,-0.0838753586, 2.0897735419\C,2.5143674769,-0.0286494466,1.4396150364\C,2.4788530745, 0.022548798,0.029162285\C,1.2843893127,0.0179718362,-0.6896133593\H,1. 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MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 12 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 15:57:09 2024. -----Kestrel cluster job statistics----- Time info: real 7m48.610s user 38m12.848s sys 0m23.661s Disk space usage: 44K /scratch/305113.kestrel.chem.wisc.edu