Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305141.kestrel.chem.wisc.edu/Gau-7812.inp" -scrdir="/scratch/305141.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7813. 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=32 Will use up to 32 processors via shared memory. %Mem=16gb -------------------------------------------- #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 T1 Twisted ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 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 1.40279 B2 1.38985 B3 1.40706 B4 1.426 B5 1.38389 B6 1.08401 B7 1.38243 B8 1.30303 B9 1.30468 B10 1.46193 B11 1.35093 B12 1.46748 B13 1.21792 B14 1.11305 B15 1.08718 B16 1.08821 B17 1.08491 B18 1.08552 B19 1.08568 A1 119.98937 A2 122.34095 A3 116.30177 A4 120.05395 A5 121.38224 A6 122.05472 A7 128.57849 A8 125.30302 A9 121.05053 A10 126.21502 A11 120.71409 A12 124.02757 A13 114.88204 A14 123.10566 A15 116.59673 A16 119.3391 A17 120.20962 A18 120.37867 D1 -0.27081 D2 -0.29475 D3 0.30526 D4 179.19635 D5 179.9766 D6 14.46931 D7 179.44205 D8 177.96592 D9 22.17007 D10 90. D11 179.52309 D12 -0.47997 D13 -89.04803 D14 -157.40942 D15 177.67229 D16 179.46837 D17 -179.8141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 estimate D2E/DX2 ! ! R2 R(1,6) 1.3839 estimate D2E/DX2 ! ! R3 R(1,20) 1.0857 estimate D2E/DX2 ! ! R4 R(2,3) 1.3898 estimate D2E/DX2 ! ! R5 R(2,19) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.4071 estimate D2E/DX2 ! ! R7 R(3,18) 1.0849 estimate D2E/DX2 ! ! R8 R(4,5) 1.426 estimate D2E/DX2 ! ! R9 R(4,11) 1.4619 estimate D2E/DX2 ! ! R10 R(5,6) 1.4107 estimate D2E/DX2 ! ! R11 R(5,8) 1.3824 estimate D2E/DX2 ! ! R12 R(6,7) 1.084 estimate D2E/DX2 ! ! R13 R(8,9) 1.303 estimate D2E/DX2 ! ! R14 R(8,10) 1.3047 estimate D2E/DX2 ! ! R15 R(11,12) 1.3509 estimate D2E/DX2 ! ! R16 R(11,17) 1.0882 estimate D2E/DX2 ! ! R17 R(12,13) 1.4675 estimate D2E/DX2 ! ! R18 R(12,16) 1.0872 estimate D2E/DX2 ! ! R19 R(13,14) 1.2179 estimate D2E/DX2 ! ! R20 R(13,15) 1.1131 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.054 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.3787 estimate D2E/DX2 ! ! A3 A(6,1,20) 119.5673 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9894 estimate D2E/DX2 ! ! A5 A(1,2,19) 120.2096 estimate D2E/DX2 ! ! A6 A(3,2,19) 119.7957 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.341 estimate D2E/DX2 ! ! A8 A(2,3,18) 119.3391 estimate D2E/DX2 ! ! A9 A(4,3,18) 118.2891 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.3018 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0505 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.6236 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6567 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.0547 estimate D2E/DX2 ! ! A15 A(6,5,8) 116.2832 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6513 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.3822 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9585 estimate D2E/DX2 ! ! A19 A(5,8,9) 128.5785 estimate D2E/DX2 ! ! A20 A(5,8,10) 125.303 estimate D2E/DX2 ! ! A21 A(9,8,10) 104.8214 estimate D2E/DX2 ! ! A22 A(4,11,12) 126.215 estimate D2E/DX2 ! ! A23 A(4,11,17) 116.5967 estimate D2E/DX2 ! ! A24 A(12,11,17) 117.187 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.7141 estimate D2E/DX2 ! ! A26 A(11,12,16) 123.1057 estimate D2E/DX2 ! ! A27 A(13,12,16) 116.1739 estimate D2E/DX2 ! ! A28 A(12,13,14) 124.0276 estimate D2E/DX2 ! ! A29 A(12,13,15) 114.882 estimate D2E/DX2 ! ! A30 A(14,13,15) 121.0904 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3053 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 179.4684 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -179.8141 estimate D2E/DX2 ! ! D4 D(20,1,2,19) -0.651 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2374 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.1963 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -179.6442 estimate D2E/DX2 ! ! D8 D(20,1,6,7) -0.6853 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.2708 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 177.6723 estimate D2E/DX2 ! ! D11 D(19,2,3,4) -179.4374 estimate D2E/DX2 ! ! D12 D(19,2,3,18) -1.4943 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2948 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.9659 estimate D2E/DX2 ! ! D15 D(18,3,4,5) -178.2585 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.0022 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.8472 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 179.9766 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -177.3835 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 1.7458 estimate D2E/DX2 ! ! D21 D(3,4,11,12) 22.1701 estimate D2E/DX2 ! ! D22 D(3,4,11,17) -157.4094 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -159.6813 estimate D2E/DX2 ! ! D24 D(5,4,11,17) 20.7392 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.8353 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.8196 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.9877 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 1.0034 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 14.4693 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 179.4421 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -166.3572 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -1.3845 estimate D2E/DX2 ! ! D33 D(4,11,12,13) 90.0 estimate D2E/DX2 ! ! D34 D(4,11,12,16) -89.048 estimate D2E/DX2 ! ! D35 D(17,11,12,13) -90.4227 estimate D2E/DX2 ! ! D36 D(17,11,12,16) 90.5293 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 179.5231 estimate D2E/DX2 ! ! D38 D(11,12,13,15) -0.48 estimate D2E/DX2 ! ! D39 D(16,12,13,14) -1.3655 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 178.6315 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 1.402787 3 6 0 1.203770 0.000000 2.097486 4 6 0 2.449911 -0.005619 1.444096 5 6 0 2.415855 -0.017950 0.018558 6 6 0 1.197819 -0.006382 -0.693076 7 1 0 1.222923 -0.019496 -1.776713 8 7 0 3.569663 -0.024028 -0.742885 9 8 0 4.791245 -0.274763 -0.365048 10 8 0 3.612493 -0.045643 -2.046682 11 6 0 3.699074 0.038989 2.202274 12 6 0 3.862696 -0.324406 3.493084 13 6 0 4.217215 -1.704488 3.844049 14 8 0 4.387349 -2.095347 4.984934 15 1 0 4.324815 -2.395111 2.977822 16 1 0 3.729583 0.362854 4.324894 17 1 0 4.576649 0.406684 1.674190 18 1 0 1.191847 0.038412 3.181651 19 1 0 -0.937999 0.013702 1.948984 20 1 0 -0.936615 0.003039 -0.549043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.418369 1.389845 0.000000 4 C 2.843855 2.450266 1.407059 0.000000 5 C 2.415993 2.784379 2.406535 1.425998 0.000000 6 C 1.383895 2.414011 2.790575 2.476942 1.410733 7 H 2.156995 3.406631 3.874295 3.446636 2.155478 8 N 3.646224 4.164970 3.696719 2.457045 1.382427 9 O 4.812981 5.114369 4.359994 2.971075 2.419832 10 O 4.152240 4.995100 4.793554 3.679502 2.387033 11 C 4.305192 3.784686 2.497808 1.461927 2.533478 12 C 5.217978 4.403976 3.020400 2.509170 3.776188 13 C 5.955409 5.162359 3.877708 3.430641 4.552328 14 O 6.963396 6.039130 4.781528 4.545125 5.732997 15 H 5.771309 5.188576 4.031435 3.402536 4.248795 16 H 5.722426 4.751859 3.387143 3.173693 4.518343 17 H 4.890196 4.602691 3.423577 2.178520 2.755079 18 H 3.397775 2.141573 1.084911 2.145637 3.392127 19 H 2.163000 1.085523 2.146955 3.425378 3.869868 20 H 1.085682 2.164924 3.403729 3.929534 3.400245 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 N 2.372432 2.564373 0.000000 9 O 3.618334 3.845891 1.303032 0.000000 10 O 2.768473 2.404914 1.304680 2.066361 0.000000 11 C 3.826406 4.686905 2.948674 2.807565 4.250681 12 C 4.972589 5.901875 4.256703 3.968608 5.552416 13 C 5.708399 6.587712 4.927802 4.482201 6.149648 14 O 6.839347 7.748717 6.145476 5.665683 7.365142 15 H 5.381414 6.153932 4.476153 3.986002 5.592231 16 H 5.632600 6.607506 5.085040 4.850695 6.385731 17 H 4.146210 4.830924 2.653636 2.160767 3.870283 18 H 3.874990 4.958799 4.589105 5.062886 5.762123 19 H 3.397440 4.307145 5.250390 6.185644 6.056059 20 H 2.139309 2.484207 4.510526 5.737544 4.789538 11 12 13 14 15 11 C 0.000000 12 C 1.350932 0.000000 13 C 2.450226 1.467477 0.000000 14 O 3.573836 2.374260 1.217922 0.000000 15 H 2.630184 2.183316 1.113052 2.030337 0.000000 16 H 2.147402 1.087177 2.177820 2.628889 3.126543 17 H 1.088214 2.086287 3.048693 4.154157 3.100473 18 H 2.691722 2.713311 3.553776 4.244524 3.972287 19 H 4.644055 5.054229 5.754970 6.482624 5.878613 20 H 5.390793 6.283263 6.984044 7.960698 6.772927 16 17 18 19 20 16 H 0.000000 17 H 2.783105 0.000000 18 H 2.802208 3.723566 0.000000 19 H 5.249112 5.535457 2.460960 0.000000 20 H 6.757080 5.958336 4.295309 2.498050 0.000000 Stoichiometry C9H7NO3(3) 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 2.216626 2.054027 -0.310467 2 6 0 0.969684 2.626940 -0.019409 3 6 0 -0.110122 1.813671 0.303520 4 6 0 -0.009281 0.410922 0.347602 5 6 0 1.267885 -0.140893 0.034842 6 6 0 2.371111 0.679065 -0.282535 7 1 0 3.321445 0.212933 -0.516325 8 7 0 1.500120 -1.503653 0.042346 9 8 0 0.632516 -2.475689 0.059742 10 8 0 2.637225 -2.076301 -0.242711 11 6 0 -1.151805 -0.415453 0.733575 12 6 0 -2.452800 -0.056402 0.674336 13 6 0 -3.245583 -0.308375 -0.534587 14 8 0 -4.422669 -0.017927 -0.650521 15 1 0 -2.689387 -0.796356 -1.366096 16 1 0 -2.969445 0.440597 1.491663 17 1 0 -0.927576 -1.411612 1.109870 18 1 0 -1.059669 2.269331 0.563838 19 1 0 0.847808 3.705524 -0.032149 20 1 0 3.065121 2.683485 -0.560557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1349979 0.5568558 0.3933776 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 719.6557848059 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= 4.11D-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. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 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 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -627.341580420 A.U. after 35 cycles NFock= 35 Conv=0.27D-08 -V/T= 2.0090 = 0.0000 = 0.0000 = 1.0000 = 2.0402 S= 1.0133 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0402, after 2.0009 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) 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) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.16713 -19.16511 -19.16120 -14.55646 -10.28237 Alpha occ. eigenvalues -- -10.28059 -10.25949 -10.24035 -10.23945 -10.23920 Alpha occ. eigenvalues -- -10.23842 -10.23687 -10.23425 -1.17593 -1.05777 Alpha occ. eigenvalues -- -0.97531 -0.92194 -0.85802 -0.84546 -0.78973 Alpha occ. eigenvalues -- -0.73518 -0.68631 -0.63922 -0.61315 -0.58940 Alpha occ. eigenvalues -- -0.55022 -0.52643 -0.52281 -0.51030 -0.49242 Alpha occ. eigenvalues -- -0.48251 -0.47422 -0.47087 -0.45618 -0.43428 Alpha occ. eigenvalues -- -0.41766 -0.40907 -0.40586 -0.39125 -0.32998 Alpha occ. eigenvalues -- -0.31558 -0.30207 -0.28468 -0.27566 -0.26109 Alpha occ. eigenvalues -- -0.24337 -0.22271 Alpha virt. eigenvalues -- -0.11270 -0.03171 -0.01514 -0.00303 0.06924 Alpha virt. eigenvalues -- 0.10495 0.11831 0.12076 0.13220 0.14845 Alpha virt. eigenvalues -- 0.15677 0.16156 0.17422 0.18363 0.23122 Alpha virt. eigenvalues -- 0.23517 0.26209 0.26711 0.30686 0.31139 Alpha virt. eigenvalues -- 0.32043 0.34420 0.37061 0.44567 0.46654 Alpha virt. eigenvalues -- 0.47102 0.49068 0.49846 0.51349 0.51935 Alpha virt. eigenvalues -- 0.53841 0.55104 0.55289 0.56389 0.56927 Alpha virt. eigenvalues -- 0.57356 0.59147 0.59644 0.61098 0.63567 Alpha virt. eigenvalues -- 0.65380 0.65935 0.67981 0.69614 0.71574 Alpha virt. eigenvalues -- 0.73080 0.76994 0.78038 0.78974 0.79251 Alpha virt. eigenvalues -- 0.81412 0.81511 0.82066 0.83900 0.84943 Alpha virt. eigenvalues -- 0.86246 0.88363 0.88930 0.92064 0.92362 Alpha virt. eigenvalues -- 0.95288 0.96549 0.96823 0.97891 0.98874 Alpha virt. eigenvalues -- 1.01426 1.02496 1.04290 1.05849 1.08434 Alpha virt. eigenvalues -- 1.10449 1.13087 1.14267 1.17508 1.20243 Alpha virt. eigenvalues -- 1.22322 1.25612 1.29010 1.31240 1.32259 Alpha virt. eigenvalues -- 1.36428 1.39228 1.39815 1.41473 1.43772 Alpha virt. eigenvalues -- 1.44645 1.47191 1.48299 1.50284 1.52660 Alpha virt. eigenvalues -- 1.58434 1.65220 1.68112 1.69810 1.71128 Alpha virt. eigenvalues -- 1.71268 1.74613 1.76128 1.76911 1.78459 Alpha virt. eigenvalues -- 1.82843 1.83868 1.86069 1.87205 1.89006 Alpha virt. eigenvalues -- 1.89935 1.91487 1.93977 1.95095 1.95645 Alpha virt. eigenvalues -- 1.96372 2.00082 2.03307 2.08082 2.09901 Alpha virt. eigenvalues -- 2.11137 2.12371 2.14439 2.18943 2.21047 Alpha virt. eigenvalues -- 2.22425 2.25475 2.26526 2.29408 2.30193 Alpha virt. eigenvalues -- 2.34155 2.39355 2.42794 2.45466 2.47622 Alpha virt. eigenvalues -- 2.54069 2.55595 2.57540 2.59886 2.62523 Alpha virt. eigenvalues -- 2.63269 2.67224 2.70024 2.76218 2.79023 Alpha virt. eigenvalues -- 2.81646 2.84983 2.90649 2.92438 2.96118 Alpha virt. eigenvalues -- 2.99796 3.02933 3.26641 3.38016 3.65218 Alpha virt. eigenvalues -- 3.82056 3.84822 4.00283 4.03461 4.06036 Alpha virt. eigenvalues -- 4.09097 4.12440 4.23871 4.33272 4.38008 Alpha virt. eigenvalues -- 4.39663 4.70401 Beta occ. eigenvalues -- -19.16702 -19.16202 -19.15355 -14.55666 -10.28306 Beta occ. eigenvalues -- -10.27842 -10.26028 -10.23990 -10.23936 -10.23459 Beta occ. eigenvalues -- -10.23219 -10.23055 -10.22976 -1.17409 -1.04334 Beta occ. eigenvalues -- -0.97187 -0.91758 -0.84257 -0.83334 -0.77828 Beta occ. eigenvalues -- -0.73173 -0.67250 -0.63260 -0.60829 -0.57794 Beta occ. eigenvalues -- -0.54515 -0.52146 -0.51924 -0.50562 -0.48552 Beta occ. eigenvalues -- -0.47497 -0.46749 -0.45903 -0.45004 -0.42510 Beta occ. eigenvalues -- -0.40827 -0.40244 -0.38909 -0.38129 -0.31868 Beta occ. eigenvalues -- -0.30495 -0.29553 -0.27394 -0.26400 -0.24401 Beta virt. eigenvalues -- -0.13988 -0.13396 -0.09400 -0.01915 -0.00414 Beta virt. eigenvalues -- 0.02640 0.07229 0.10963 0.12291 0.12804 Beta virt. eigenvalues -- 0.13446 0.15378 0.16076 0.17207 0.17771 Beta virt. eigenvalues -- 0.18660 0.23637 0.23903 0.26656 0.27065 Beta virt. eigenvalues -- 0.31632 0.32170 0.32775 0.35090 0.38132 Beta virt. eigenvalues -- 0.44979 0.47242 0.47837 0.49727 0.50406 Beta virt. eigenvalues -- 0.52453 0.53423 0.54721 0.55468 0.55687 Beta virt. eigenvalues -- 0.56706 0.57288 0.57484 0.59934 0.61189 Beta virt. eigenvalues -- 0.62401 0.64815 0.65667 0.67242 0.69237 Beta virt. eigenvalues -- 0.70184 0.72333 0.73395 0.77432 0.78574 Beta virt. eigenvalues -- 0.79263 0.79678 0.81676 0.81761 0.82469 Beta virt. eigenvalues -- 0.84305 0.85778 0.86686 0.88611 0.89418 Beta virt. eigenvalues -- 0.92289 0.92797 0.95568 0.97304 0.97753 Beta virt. eigenvalues -- 0.99350 0.99871 1.02001 1.02966 1.05045 Beta virt. eigenvalues -- 1.06224 1.08808 1.10727 1.13990 1.14898 Beta virt. eigenvalues -- 1.18023 1.20644 1.22910 1.26174 1.29279 Beta virt. eigenvalues -- 1.32134 1.32931 1.37947 1.39690 1.40186 Beta virt. eigenvalues -- 1.42146 1.44087 1.44971 1.47580 1.48840 Beta virt. eigenvalues -- 1.50944 1.53164 1.59228 1.65863 1.69662 Beta virt. eigenvalues -- 1.70571 1.71541 1.73165 1.75063 1.77409 Beta virt. eigenvalues -- 1.78276 1.80150 1.83331 1.84996 1.87630 Beta virt. eigenvalues -- 1.88047 1.89376 1.90141 1.92887 1.94918 Beta virt. eigenvalues -- 1.95953 1.96499 1.96996 2.00762 2.04735 Beta virt. eigenvalues -- 2.09151 2.10552 2.11737 2.13594 2.14815 Beta virt. eigenvalues -- 2.19758 2.21626 2.23928 2.25981 2.27815 Beta virt. eigenvalues -- 2.29950 2.30890 2.34657 2.40934 2.44277 Beta virt. eigenvalues -- 2.46340 2.48096 2.54608 2.56640 2.58650 Beta virt. eigenvalues -- 2.60326 2.62891 2.63828 2.67704 2.70344 Beta virt. eigenvalues -- 2.77310 2.79510 2.82116 2.85547 2.90845 Beta virt. eigenvalues -- 2.93046 2.96561 3.00008 3.03631 3.26906 Beta virt. eigenvalues -- 3.38200 3.65477 3.82914 3.85336 4.00439 Beta virt. eigenvalues -- 4.03849 4.06531 4.09397 4.12775 4.24954 Beta virt. eigenvalues -- 4.33673 4.39415 4.41024 4.70788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919713 0.506588 -0.022327 -0.031750 -0.013185 0.480357 2 C 0.506588 4.875321 0.511506 -0.013607 -0.049053 -0.022254 3 C -0.022327 0.511506 5.047575 0.478182 -0.001461 -0.056470 4 C -0.031750 -0.013607 0.478182 4.757932 0.405408 -0.056004 5 C -0.013185 -0.049053 -0.001461 0.405408 4.977962 0.432094 6 C 0.480357 -0.022254 -0.056470 -0.056004 0.432094 5.086269 7 H -0.032516 0.004175 0.000172 0.004883 -0.031978 0.344474 8 N 0.005276 -0.000296 0.006785 -0.038584 0.149979 -0.057379 9 O -0.000027 0.000007 -0.000127 -0.019516 -0.033595 0.006217 10 O 0.001105 0.000005 -0.000069 0.002945 -0.059039 -0.000297 11 C -0.000634 0.008370 -0.087504 0.444970 -0.057537 0.009587 12 C 0.000018 0.000298 -0.010028 -0.041577 0.004458 -0.000235 13 C -0.000000 0.000006 0.000628 -0.005222 0.000045 -0.000004 14 O 0.000000 -0.000000 -0.000019 0.000087 0.000001 -0.000000 15 H -0.000001 0.000004 0.000216 0.000391 -0.000045 0.000002 16 H -0.000001 0.000015 0.000736 -0.001264 -0.000172 0.000005 17 H 0.000008 -0.000119 0.005496 -0.019112 -0.013967 -0.000435 18 H 0.004676 -0.042563 0.358980 -0.038568 0.005741 0.000343 19 H -0.039694 0.362721 -0.036217 0.003336 0.000655 0.004088 20 H 0.362271 -0.039155 0.004231 0.000881 0.003152 -0.035583 7 8 9 10 11 12 1 C -0.032516 0.005276 -0.000027 0.001105 -0.000634 0.000018 2 C 0.004175 -0.000296 0.000007 0.000005 0.008370 0.000298 3 C 0.000172 0.006785 -0.000127 -0.000069 -0.087504 -0.010028 4 C 0.004883 -0.038584 -0.019516 0.002945 0.444970 -0.041577 5 C -0.031978 0.149979 -0.033595 -0.059039 -0.057537 0.004458 6 C 0.344474 -0.057379 0.006217 -0.000297 0.009587 -0.000235 7 H 0.505332 -0.011773 0.000378 0.022467 -0.000100 0.000001 8 N -0.011773 6.273267 0.231842 0.255018 -0.020032 0.000308 9 O 0.000378 0.231842 8.324400 -0.149533 -0.000159 0.000751 10 O 0.022467 0.255018 -0.149533 8.301529 0.000246 0.000004 11 C -0.000100 -0.020032 -0.000159 0.000246 5.363228 0.258381 12 C 0.000001 0.000308 0.000751 0.000004 0.258381 5.495110 13 C 0.000000 0.000004 0.000071 0.000000 -0.022632 0.352010 14 O -0.000000 -0.000000 0.000000 -0.000000 0.005258 -0.063365 15 H 0.000000 -0.000027 0.000187 0.000000 0.015398 -0.126433 16 H 0.000000 -0.000002 -0.000010 -0.000000 -0.036888 0.333752 17 H -0.000011 0.002604 0.026752 0.000352 0.322486 -0.041275 18 H 0.000012 -0.000071 -0.000001 0.000000 -0.015438 0.010446 19 H -0.000133 0.000004 -0.000000 0.000000 -0.000160 -0.000002 20 H -0.004676 -0.000099 0.000000 -0.000005 0.000010 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000001 -0.000001 0.000008 0.004676 2 C 0.000006 -0.000000 0.000004 0.000015 -0.000119 -0.042563 3 C 0.000628 -0.000019 0.000216 0.000736 0.005496 0.358980 4 C -0.005222 0.000087 0.000391 -0.001264 -0.019112 -0.038568 5 C 0.000045 0.000001 -0.000045 -0.000172 -0.013967 0.005741 6 C -0.000004 -0.000000 0.000002 0.000005 -0.000435 0.000343 7 H 0.000000 -0.000000 0.000000 0.000000 -0.000011 0.000012 8 N 0.000004 -0.000000 -0.000027 -0.000002 0.002604 -0.000071 9 O 0.000071 0.000000 0.000187 -0.000010 0.026752 -0.000001 10 O 0.000000 -0.000000 0.000000 -0.000000 0.000352 0.000000 11 C -0.022632 0.005258 0.015398 -0.036888 0.322486 -0.015438 12 C 0.352010 -0.063365 -0.126433 0.333752 -0.041275 0.010446 13 C 4.604527 0.513322 0.361915 -0.030363 -0.000656 0.000485 14 O 0.513322 7.981542 -0.052080 0.001211 -0.000030 -0.000004 15 H 0.361915 -0.052080 0.669509 0.005287 0.000442 0.000059 16 H -0.030363 0.001211 0.005287 0.539971 0.002136 0.000383 17 H -0.000656 -0.000030 0.000442 0.002136 0.491657 0.000158 18 H 0.000485 -0.000004 0.000059 0.000383 0.000158 0.564995 19 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.004926 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000166 19 20 1 C -0.039694 0.362271 2 C 0.362721 -0.039155 3 C -0.036217 0.004231 4 C 0.003336 0.000881 5 C 0.000655 0.003152 6 C 0.004088 -0.035583 7 H -0.000133 -0.004676 8 N 0.000004 -0.000099 9 O -0.000000 0.000000 10 O 0.000000 -0.000005 11 C -0.000160 0.000010 12 C -0.000002 0.000000 13 C 0.000000 0.000000 14 O -0.000000 0.000000 15 H -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000001 0.000000 18 H -0.004926 -0.000166 19 H 0.554806 -0.004530 20 H -0.004530 0.553469 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.170775 -0.013126 -0.007694 0.001070 -0.007966 0.015776 2 C -0.013126 -0.080464 0.012389 -0.000620 0.002352 -0.001836 3 C -0.007694 0.012389 0.189363 -0.014429 0.007272 -0.000337 4 C 0.001070 -0.000620 -0.014429 -0.068116 -0.010959 0.003838 5 C -0.007966 0.002352 0.007272 -0.010959 0.172459 -0.018780 6 C 0.015776 -0.001836 -0.000337 0.003838 -0.018780 -0.057656 7 H -0.000505 -0.000013 0.000049 -0.000159 0.000142 0.000445 8 N -0.000200 0.000028 0.000036 -0.000549 0.016154 -0.000215 9 O 0.000003 -0.000000 -0.000040 0.001838 -0.003763 0.000031 10 O 0.000012 -0.000001 -0.000005 0.000032 -0.003512 0.000829 11 C 0.000287 -0.000392 -0.012869 0.015924 -0.015165 -0.000051 12 C -0.000000 0.000023 0.001324 -0.023445 0.001049 -0.000098 13 C -0.000001 0.000011 0.000368 -0.000376 0.000058 -0.000001 14 O 0.000000 -0.000000 -0.000011 0.000027 -0.000001 0.000000 15 H 0.000001 -0.000006 -0.000177 0.000143 -0.000125 0.000004 16 H -0.000001 -0.000020 0.000170 0.000507 0.000032 0.000002 17 H -0.000002 0.000018 0.000313 -0.015706 0.001684 -0.000108 18 H -0.000038 0.000126 -0.002922 -0.000827 0.000217 -0.000060 19 H -0.000547 0.000803 -0.000911 -0.000013 -0.000006 -0.000001 20 H 0.000030 0.000280 0.000007 -0.000025 0.000032 -0.000147 7 8 9 10 11 12 1 C -0.000505 -0.000200 0.000003 0.000012 0.000287 -0.000000 2 C -0.000013 0.000028 -0.000000 -0.000001 -0.000392 0.000023 3 C 0.000049 0.000036 -0.000040 -0.000005 -0.012869 0.001324 4 C -0.000159 -0.000549 0.001838 0.000032 0.015924 -0.023445 5 C 0.000142 0.016154 -0.003763 -0.003512 -0.015165 0.001049 6 C 0.000445 -0.000215 0.000031 0.000829 -0.000051 -0.000098 7 H 0.002199 0.000269 0.000000 -0.000176 0.000002 0.000001 8 N 0.000269 -0.016581 0.007039 -0.016097 -0.000821 0.000062 9 O 0.000000 0.007039 -0.000230 0.001463 -0.003689 0.000299 10 O -0.000176 -0.016097 0.001463 0.136978 -0.000027 0.000000 11 C 0.000002 -0.000821 -0.003689 -0.000027 0.794646 -0.097063 12 C 0.000001 0.000062 0.000299 0.000000 -0.097063 0.859054 13 C 0.000000 0.000002 0.000020 0.000000 -0.028848 0.051194 14 O -0.000000 -0.000000 -0.000000 -0.000000 0.001508 -0.017589 15 H 0.000000 -0.000013 0.000002 0.000000 0.011738 -0.004680 16 H 0.000000 -0.000001 -0.000007 -0.000000 -0.009605 -0.006259 17 H 0.000003 0.000033 -0.003012 -0.000025 0.018867 -0.016706 18 H 0.000001 0.000002 -0.000001 -0.000000 -0.001607 0.006374 19 H 0.000001 -0.000000 -0.000000 0.000000 -0.000012 0.000010 20 H 0.000054 0.000001 -0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000001 -0.000001 -0.000002 -0.000038 2 C 0.000011 -0.000000 -0.000006 -0.000020 0.000018 0.000126 3 C 0.000368 -0.000011 -0.000177 0.000170 0.000313 -0.002922 4 C -0.000376 0.000027 0.000143 0.000507 -0.015706 -0.000827 5 C 0.000058 -0.000001 -0.000125 0.000032 0.001684 0.000217 6 C -0.000001 0.000000 0.000004 0.000002 -0.000108 -0.000060 7 H 0.000000 -0.000000 0.000000 0.000000 0.000003 0.000001 8 N 0.000002 -0.000000 -0.000013 -0.000001 0.000033 0.000002 9 O 0.000020 -0.000000 0.000002 -0.000007 -0.003012 -0.000001 10 O 0.000000 -0.000000 0.000000 -0.000000 -0.000025 -0.000000 11 C -0.028848 0.001508 0.011738 -0.009605 0.018867 -0.001607 12 C 0.051194 -0.017589 -0.004680 -0.006259 -0.016706 0.006374 13 C -0.039860 -0.042687 -0.005481 -0.014339 -0.000203 -0.000002 14 O -0.042687 0.347645 0.002730 0.003381 0.000027 -0.000037 15 H -0.005481 0.002730 0.001867 0.000789 -0.000249 0.000000 16 H -0.014339 0.003381 0.000789 0.037999 -0.000486 0.000251 17 H -0.000203 0.000027 -0.000249 -0.000486 0.033615 0.000110 18 H -0.000002 -0.000037 0.000000 0.000251 0.000110 -0.007378 19 H 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000242 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000003 19 20 1 C -0.000547 0.000030 2 C 0.000803 0.000280 3 C -0.000911 0.000007 4 C -0.000013 -0.000025 5 C -0.000006 0.000032 6 C -0.000001 -0.000147 7 H 0.000001 0.000054 8 N -0.000000 0.000001 9 O -0.000000 -0.000000 10 O 0.000000 0.000000 11 C -0.000012 0.000000 12 C 0.000010 0.000000 13 C 0.000000 0.000000 14 O -0.000000 -0.000000 15 H 0.000000 -0.000000 16 H 0.000001 0.000000 17 H 0.000000 0.000000 18 H 0.000242 0.000003 19 H 0.004047 0.000056 20 H 0.000056 -0.007934 Mulliken charges and spin densities: 1 2 1 C -0.139877 0.157874 2 C -0.101967 -0.080447 3 C -0.200284 0.171895 4 C 0.166187 -0.111845 5 C 0.280537 0.141174 6 C -0.134773 -0.058366 7 H 0.199294 0.002313 8 N 0.203177 -0.010853 9 O -0.387638 -0.000047 10 O -0.374726 0.119470 11 C -0.186851 0.672824 12 C -0.172623 0.753552 13 C 0.225864 -0.080145 14 O -0.385924 0.294994 15 H 0.125176 0.006541 16 H 0.185204 0.012413 17 H 0.223513 0.018173 18 H 0.155460 -0.005548 19 H 0.160052 0.003671 20 H 0.160200 -0.007644 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.020324 0.150231 2 C 0.058085 -0.076777 3 C -0.044824 0.166347 4 C 0.166187 -0.111845 5 C 0.280537 0.141174 6 C 0.064521 -0.056053 8 N 0.203177 -0.010853 9 O -0.387638 -0.000047 10 O -0.374726 0.119470 11 C 0.036661 0.690997 12 C 0.012581 0.765965 13 C 0.351040 -0.073603 14 O -0.385924 0.294994 Electronic spatial extent (au): = 2662.7429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4215 Y= 5.4930 Z= 1.3511 Tot= 5.8326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.7520 YY= -75.3694 ZZ= -71.9223 XY= 10.7638 XZ= -5.5428 YZ= -0.9571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0708 YY= 3.3118 ZZ= 6.7590 XY= 10.7638 XZ= -5.5428 YZ= -0.9571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.3876 YYY= 36.4700 ZZZ= -1.8388 XYY= -12.6716 XXY= 17.1807 XXZ= 16.0004 XZZ= -3.9813 YZZ= -11.1822 YYZ= -0.0738 XYZ= -6.7461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2592.8820 YYYY= -1037.9709 ZZZZ= -160.1825 XXXY= 62.4687 XXXZ= -97.9824 YYYX= 45.2928 YYYZ= -6.2160 ZZZX= 2.8354 ZZZY= 2.0624 XXYY= -532.2882 XXZZ= -378.9551 YYZZ= -206.1680 XXYZ= -7.4941 YYXZ= -2.2276 ZZXY= -14.8426 N-N= 7.196557848059D+02 E-N=-2.901809508873D+03 KE= 6.217738262132D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01701 9.56106 3.41162 3.18923 2 C(13) -0.01191 -6.69374 -2.38849 -2.23279 3 C(13) 0.02113 11.87981 4.23901 3.96268 4 C(13) 0.01724 9.68950 3.45745 3.23207 5 C(13) 0.02157 12.12429 4.32625 4.04423 6 C(13) -0.00892 -5.01467 -1.78936 -1.67271 7 H(1) 0.00086 1.92202 0.68582 0.64112 8 N(14) -0.00797 -1.28802 -0.45960 -0.42964 9 O(17) 0.00268 -0.81135 -0.28951 -0.27064 10 O(17) 0.01392 -4.22035 -1.50593 -1.40776 11 C(13) 0.04846 27.23873 9.71945 9.08586 12 C(13) 0.05430 30.52274 10.89127 10.18129 13 C(13) 0.02636 14.81475 5.28627 4.94167 14 O(17) 0.03688 -11.17884 -3.98889 -3.72886 15 H(1) 0.00008 0.17009 0.06069 0.05674 16 H(1) 0.01196 26.73523 9.53980 8.91791 17 H(1) 0.02092 46.74460 16.67964 15.59232 18 H(1) -0.00263 -5.88450 -2.09974 -1.96286 19 H(1) 0.00130 2.91162 1.03894 0.97121 20 H(1) -0.00247 -5.51901 -1.96932 -1.84094 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.062504 -0.078480 0.140984 2 Atom 0.031552 0.030304 -0.061856 3 Atom -0.059635 -0.074097 0.133731 4 Atom 0.081754 0.040247 -0.122001 5 Atom -0.035614 -0.083285 0.118899 6 Atom 0.022039 0.024434 -0.046473 7 Atom 0.000435 0.003431 -0.003866 8 Atom -0.000138 -0.001264 0.001402 9 Atom 0.016800 0.014108 -0.030908 10 Atom -0.236916 -0.214008 0.450924 11 Atom -0.371341 -0.202915 0.574256 12 Atom -0.339008 0.581760 -0.242752 13 Atom 0.066603 -0.094096 0.027492 14 Atom -0.416138 0.797622 -0.381485 15 Atom -0.002574 -0.013812 0.016386 16 Atom -0.019119 0.003899 0.015220 17 Atom -0.040316 0.045182 -0.004865 18 Atom 0.005753 0.006517 -0.012270 19 Atom 0.003042 0.000335 -0.003376 20 Atom 0.003377 -0.001869 -0.001509 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008154 0.052393 0.013337 2 Atom 0.005397 -0.022760 -0.000727 3 Atom -0.002338 0.058510 -0.022772 4 Atom 0.045198 -0.055094 -0.026219 5 Atom 0.003368 0.075736 0.010921 6 Atom 0.003055 -0.013382 -0.007511 7 Atom 0.001840 -0.001840 -0.000057 8 Atom -0.006159 -0.022194 0.005116 9 Atom -0.032734 -0.283477 0.135944 10 Atom -0.006712 -0.033175 -0.148147 11 Atom 0.016825 0.067084 0.414007 12 Atom 0.250614 -0.105319 -0.429297 13 Atom -0.024336 0.068826 0.043028 14 Atom 0.400612 -0.094576 -0.459245 15 Atom 0.000655 0.011621 0.009581 16 Atom -0.019267 -0.045699 0.026523 17 Atom -0.026717 0.015502 -0.029879 18 Atom 0.001783 -0.001950 0.000608 19 Atom 0.003864 -0.001656 -0.001318 20 Atom 0.011701 -0.001831 -0.002893 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0825 -11.076 -3.952 -3.694 -0.5425 0.8365 0.0773 1 C(13) Bbb -0.0721 -9.675 -3.452 -3.227 0.8061 0.5443 -0.2323 Bcc 0.1546 20.750 7.404 6.922 0.2363 0.0637 0.9696 Baa -0.0671 -9.005 -3.213 -3.004 0.2251 -0.0052 0.9743 2 C(13) Bbb 0.0272 3.655 1.304 1.219 -0.4793 0.8700 0.1154 Bcc 0.0399 5.351 1.909 1.785 0.8483 0.4930 -0.1933 Baa -0.0800 -10.736 -3.831 -3.581 -0.6449 0.7210 0.2534 3 C(13) Bbb -0.0723 -9.702 -3.462 -3.236 0.7165 0.6858 -0.1277 Bcc 0.1523 20.438 7.293 6.817 0.2658 -0.0992 0.9589 Baa -0.1372 -18.408 -6.568 -6.140 0.2265 0.0857 0.9702 4 C(13) Bbb 0.0116 1.558 0.556 0.520 -0.5160 0.8554 0.0449 Bcc 0.1256 16.850 6.012 5.621 0.8261 0.5108 -0.2379 Baa -0.0839 -11.258 -4.017 -3.755 0.0354 0.9971 -0.0669 5 C(13) Bbb -0.0665 -8.922 -3.184 -2.976 0.9254 -0.0580 -0.3746 Bcc 0.1504 20.180 7.201 6.731 0.3774 0.0487 0.9248 Baa -0.0496 -6.659 -2.376 -2.221 0.1790 0.0920 0.9795 6 C(13) Bbb 0.0204 2.742 0.978 0.914 0.7268 -0.6834 -0.0687 Bcc 0.0292 3.917 1.398 1.307 0.6631 0.7243 -0.1892 Baa -0.0046 -2.450 -0.874 -0.817 0.3677 -0.0778 0.9267 7 H(1) Bbb 0.0002 0.104 0.037 0.035 0.8084 -0.4658 -0.3599 Bcc 0.0044 2.346 0.837 0.783 0.4596 0.8815 -0.1084 Baa -0.0216 -0.834 -0.297 -0.278 0.7242 0.0462 0.6880 8 N(14) Bbb -0.0036 -0.139 -0.050 -0.047 0.1664 0.9566 -0.2394 Bcc 0.0252 0.973 0.347 0.325 -0.6692 0.2878 0.6851 Baa -0.3116 22.546 8.045 7.521 0.6185 -0.2489 0.7453 9 O(17) Bbb -0.0110 0.795 0.284 0.265 0.4351 0.8983 -0.0611 Bcc 0.3226 -23.341 -8.329 -7.786 -0.6543 0.3620 0.6639 Baa -0.2558 18.511 6.605 6.175 0.6074 0.7713 0.1902 10 O(17) Bbb -0.2280 16.494 5.886 5.502 0.7932 -0.6019 -0.0926 Bcc 0.4838 -35.006 -12.491 -11.677 -0.0431 -0.2071 0.9774 Baa -0.3905 -52.398 -18.697 -17.478 0.5966 0.7216 -0.3512 11 C(13) Bbb -0.3671 -49.265 -17.579 -16.433 0.8002 -0.5679 0.1927 Bcc 0.7576 101.663 36.276 33.911 0.0603 0.3960 0.9163 Baa -0.4258 -57.133 -20.386 -19.057 -0.0549 0.4029 0.9136 12 C(13) Bbb -0.4023 -53.979 -19.261 -18.005 0.9724 -0.1863 0.1406 Bcc 0.8280 111.112 39.647 37.063 0.2269 0.8961 -0.3816 Baa -0.1195 -16.041 -5.724 -5.351 0.2568 0.8885 -0.3802 13 C(13) Bbb 0.0007 0.097 0.035 0.032 -0.5559 0.4576 0.6939 Bcc 0.1188 15.944 5.689 5.318 0.7906 0.0332 0.6115 Baa -0.5738 41.520 14.815 13.850 -0.6377 0.4056 0.6549 14 O(17) Bbb -0.4947 35.794 12.772 11.940 0.7229 0.0213 0.6907 Bcc 1.0685 -77.314 -27.588 -25.789 0.2661 0.9138 -0.3068 Baa -0.0172 -9.183 -3.277 -3.063 0.2286 0.9125 -0.3393 15 H(1) Bbb -0.0068 -3.641 -1.299 -1.215 0.8902 -0.3370 -0.3066 Bcc 0.0240 12.824 4.576 4.278 0.3941 0.2320 0.8893 Baa -0.0508 -27.094 -9.668 -9.038 0.8252 0.0169 0.5646 16 H(1) Bbb -0.0138 -7.360 -2.626 -2.455 0.2561 0.8797 -0.4007 Bcc 0.0646 34.453 12.294 11.492 -0.5034 0.4753 0.7216 Baa -0.0493 -26.301 -9.385 -8.773 0.9584 0.2099 -0.1933 17 H(1) Bbb -0.0186 -9.920 -3.540 -3.309 0.0807 0.4504 0.8892 Bcc 0.0679 36.221 12.925 12.082 -0.2737 0.8678 -0.4147 Baa -0.0125 -6.676 -2.382 -2.227 0.1101 -0.0421 0.9930 18 H(1) Bbb 0.0045 2.414 0.861 0.805 0.7572 -0.6437 -0.1112 Bcc 0.0080 4.262 1.521 1.422 0.6438 0.7642 -0.0390 Baa -0.0038 -2.054 -0.733 -0.685 0.1285 0.1881 0.9737 19 H(1) Bbb -0.0024 -1.279 -0.456 -0.427 -0.5929 0.8016 -0.0766 Bcc 0.0062 3.333 1.189 1.112 0.7950 0.5674 -0.2145 Baa -0.0114 -6.066 -2.165 -2.023 -0.6083 0.7850 0.1174 20 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.2391 0.0402 0.9701 Bcc 0.0134 7.176 2.561 2.394 0.7568 0.6182 -0.2122 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415945 -0.000828623 -0.001337957 2 6 0.006033026 0.000803498 0.002171686 3 6 -0.011409804 -0.003036118 0.005696040 4 6 0.027353249 0.002609982 0.006791500 5 6 -0.021798933 0.009637469 0.004136223 6 6 0.004817450 0.000540452 0.002198328 7 1 0.002504710 0.000481218 0.000962703 8 7 0.130196220 -0.044337246 -0.105226883 9 8 -0.049790620 0.018326696 0.055665644 10 8 -0.065113330 0.018844561 0.037503106 11 6 -0.027694161 0.028445957 -0.088244264 12 6 0.005772122 -0.034212431 0.077555003 13 6 -0.000629258 0.006930835 -0.014414920 14 8 0.001079108 -0.003066423 0.015399351 15 1 -0.000506232 0.002106463 0.001915541 16 1 0.001265770 0.001728578 0.004676021 17 1 0.000956725 -0.003491275 -0.006722629 18 1 0.000345211 -0.001439167 0.000809706 19 1 -0.000022652 0.000197509 0.000296841 20 1 0.000057344 -0.000241935 0.000168962 ------------------------------------------------------------------- Cartesian Forces: Max 0.130196220 RMS 0.031816203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108050537 RMS 0.018332531 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 --- 0.01196 0.01196 0.01270 0.01687 0.01841 Eigenvalues --- 0.01890 0.01924 0.02008 0.02021 0.02071 Eigenvalues --- 0.02085 0.02121 0.02145 0.02154 0.02164 Eigenvalues --- 0.02210 0.02738 0.15991 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22479 0.24465 Eigenvalues --- 0.24986 0.24998 0.25000 0.25000 0.32279 Eigenvalues --- 0.35020 0.35141 0.35316 0.35335 0.35407 Eigenvalues --- 0.35514 0.36044 0.36724 0.39646 0.41261 Eigenvalues --- 0.43398 0.44624 0.46442 0.47697 0.48661 Eigenvalues --- 0.54824 0.65910 0.66358 0.96310 RFO step: Lambda=-7.83176338D-02 EMin= 1.19616325D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05399044 RMS(Int)= 0.00346141 Iteration 2 RMS(Cart)= 0.00394470 RMS(Int)= 0.00018951 Iteration 3 RMS(Cart)= 0.00002593 RMS(Int)= 0.00018823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00282 0.00000 0.00357 0.00357 2.65445 R2 2.61518 0.00285 0.00000 0.00323 0.00323 2.61841 R3 2.05164 -0.00014 0.00000 -0.00021 -0.00021 2.05143 R4 2.62643 -0.00414 0.00000 -0.00493 -0.00492 2.62150 R5 2.05134 0.00017 0.00000 0.00027 0.00027 2.05161 R6 2.65896 0.00822 0.00000 0.01088 0.01088 2.66984 R7 2.05018 0.00075 0.00000 0.00118 0.00118 2.05137 R8 2.69475 0.00311 0.00000 0.00432 0.00431 2.69906 R9 2.76264 -0.02203 0.00000 -0.03353 -0.03353 2.72911 R10 2.66590 -0.00673 0.00000 -0.00900 -0.00900 2.65690 R11 2.61241 0.01944 0.00000 0.02333 0.02333 2.63574 R12 2.04848 -0.00091 0.00000 -0.00142 -0.00142 2.04705 R13 2.46237 -0.03406 0.00000 -0.03114 -0.03114 2.43124 R14 2.46549 -0.03993 0.00000 -0.03672 -0.03672 2.42877 R15 2.55289 0.08932 0.00000 0.09668 0.09668 2.64957 R16 2.05643 0.00285 0.00000 0.00452 0.00452 2.06094 R17 2.77313 -0.00493 0.00000 -0.00763 -0.00763 2.76550 R18 2.05447 0.00452 0.00000 0.00713 0.00713 2.06159 R19 2.30154 0.01556 0.00000 0.01013 0.01013 2.31167 R20 2.10336 -0.00285 0.00000 -0.00481 -0.00481 2.09855 A1 2.09534 -0.00037 0.00000 -0.00131 -0.00131 2.09403 A2 2.10100 0.00007 0.00000 0.00032 0.00032 2.10132 A3 2.08684 0.00031 0.00000 0.00099 0.00099 2.08783 A4 2.09421 0.00169 0.00000 0.00407 0.00408 2.09828 A5 2.09805 -0.00059 0.00000 -0.00129 -0.00130 2.09676 A6 2.09083 -0.00109 0.00000 -0.00274 -0.00275 2.08808 A7 2.13525 -0.00283 0.00000 -0.00570 -0.00570 2.12956 A8 2.08286 0.00179 0.00000 0.00397 0.00396 2.08682 A9 2.06453 0.00105 0.00000 0.00185 0.00184 2.06638 A10 2.02985 0.00030 0.00000 0.00112 0.00111 2.03096 A11 2.11273 -0.00240 0.00000 -0.00516 -0.00517 2.10756 A12 2.14019 0.00213 0.00000 0.00421 0.00420 2.14439 A13 2.12331 0.00041 0.00000 0.00067 0.00066 2.12397 A14 2.13026 -0.00140 0.00000 -0.00279 -0.00279 2.12747 A15 2.02953 0.00099 0.00000 0.00213 0.00214 2.03166 A16 2.08831 0.00081 0.00000 0.00115 0.00115 2.08946 A17 2.11852 0.00218 0.00000 0.00678 0.00678 2.12530 A18 2.07622 -0.00299 0.00000 -0.00792 -0.00792 2.06829 A19 2.24412 -0.05539 0.00000 -0.10858 -0.10960 2.13452 A20 2.18695 -0.05148 0.00000 -0.10049 -0.10151 2.08544 A21 1.82948 0.10805 0.00000 0.22915 0.22812 2.05760 A22 2.20287 -0.00290 0.00000 -0.00658 -0.00659 2.19628 A23 2.03500 -0.00321 0.00000 -0.00996 -0.00997 2.02503 A24 2.04530 0.00612 0.00000 0.01658 0.01658 2.06188 A25 2.10686 0.00933 0.00000 0.02123 0.02122 2.12808 A26 2.14860 -0.00260 0.00000 -0.00470 -0.00471 2.14389 A27 2.02762 -0.00672 0.00000 -0.01642 -0.01643 2.01119 A28 2.16469 -0.00313 0.00000 -0.00713 -0.00713 2.15756 A29 2.00507 0.00105 0.00000 0.00209 0.00208 2.00715 A30 2.11343 0.00209 0.00000 0.00504 0.00503 2.11846 D1 0.00533 -0.00027 0.00000 -0.00180 -0.00181 0.00352 D2 3.13231 0.00013 0.00000 0.00088 0.00088 3.13319 D3 -3.13835 -0.00026 0.00000 -0.00176 -0.00176 -3.14011 D4 -0.01136 0.00014 0.00000 0.00093 0.00093 -0.01044 D5 0.00414 0.00014 0.00000 0.00087 0.00087 0.00501 D6 3.12757 0.00019 0.00000 0.00129 0.00129 3.12886 D7 -3.13538 0.00013 0.00000 0.00083 0.00082 -3.13456 D8 -0.01196 0.00018 0.00000 0.00125 0.00125 -0.01071 D9 -0.00473 0.00042 0.00000 0.00276 0.00276 -0.00197 D10 3.10097 0.00099 0.00000 0.00668 0.00668 3.10765 D11 -3.13177 0.00002 0.00000 0.00008 0.00008 -3.13170 D12 -0.02608 0.00059 0.00000 0.00400 0.00400 -0.02208 D13 -0.00514 -0.00036 0.00000 -0.00257 -0.00257 -0.00772 D14 3.10609 0.00051 0.00000 0.00341 0.00340 3.10949 D15 -3.11120 -0.00094 0.00000 -0.00650 -0.00649 -3.11769 D16 0.00004 -0.00007 0.00000 -0.00051 -0.00052 -0.00049 D17 0.01479 0.00021 0.00000 0.00159 0.00160 0.01639 D18 3.14118 0.00033 0.00000 0.00238 0.00238 -3.13962 D19 -3.09593 -0.00058 0.00000 -0.00431 -0.00433 -3.10025 D20 0.03047 -0.00047 0.00000 -0.00353 -0.00354 0.02693 D21 0.38694 -0.00408 0.00000 -0.03050 -0.03052 0.35642 D22 -2.74731 -0.00497 0.00000 -0.03658 -0.03656 -2.78387 D23 -2.78696 -0.00319 0.00000 -0.02420 -0.02422 -2.81119 D24 0.36197 -0.00408 0.00000 -0.03028 -0.03026 0.33170 D25 -0.01458 -0.00010 0.00000 -0.00078 -0.00079 -0.01537 D26 -3.13844 -0.00021 0.00000 -0.00135 -0.00135 -3.13979 D27 3.14138 -0.00019 0.00000 -0.00148 -0.00149 3.13989 D28 0.01751 -0.00029 0.00000 -0.00205 -0.00205 0.01546 D29 0.25254 -0.01207 0.00000 -0.08218 -0.08223 0.17031 D30 3.13185 0.00941 0.00000 0.06366 0.06371 -3.08762 D31 -2.90348 -0.01196 0.00000 -0.08144 -0.08149 -2.98497 D32 -0.02416 0.00951 0.00000 0.06440 0.06445 0.04028 D33 1.57080 0.00015 0.00000 0.00097 0.00096 1.57176 D34 -1.55418 -0.00096 0.00000 -0.00664 -0.00667 -1.56085 D35 -1.57817 0.00101 0.00000 0.00699 0.00702 -1.57116 D36 1.58003 -0.00010 0.00000 -0.00063 -0.00062 1.57942 D37 3.13327 0.00011 0.00000 0.00119 0.00120 3.13447 D38 -0.00838 -0.00065 0.00000 -0.00449 -0.00448 -0.01286 D39 -0.02383 0.00117 0.00000 0.00838 0.00837 -0.01547 D40 3.11771 0.00041 0.00000 0.00269 0.00268 3.12039 Item Value Threshold Converged? Maximum Force 0.108051 0.000450 NO RMS Force 0.018333 0.000300 NO Maximum Displacement 0.238532 0.001800 NO RMS Displacement 0.056006 0.001200 NO Predicted change in Energy=-3.962955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010218 -0.001003 -0.006867 2 6 0 0.023574 -0.008822 1.397724 3 6 0 1.228836 -0.014357 2.084563 4 6 0 2.472698 -0.014768 1.414591 5 6 0 2.424286 -0.019038 -0.012863 6 6 0 1.203788 -0.003027 -0.710632 7 1 0 1.227343 -0.008894 -1.793614 8 7 0 3.582815 -0.022211 -0.789519 9 8 0 4.750488 -0.205836 -0.281535 10 8 0 3.486267 0.034350 -2.069888 11 6 0 3.711200 0.019244 2.156631 12 6 0 3.872560 -0.342587 3.501584 13 6 0 4.200556 -1.711803 3.900739 14 8 0 4.355285 -2.059746 5.063244 15 1 0 4.297224 -2.434474 3.063109 16 1 0 3.756291 0.366045 4.322857 17 1 0 4.589191 0.360350 1.606908 18 1 0 1.227032 0.011665 3.169786 19 1 0 -0.910048 0.000627 1.951739 20 1 0 -0.931308 0.004732 -0.547198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404676 0.000000 3 C 2.420596 1.387240 0.000000 4 C 2.843333 2.449189 1.412818 0.000000 5 C 2.414144 2.784471 2.414191 1.428281 0.000000 6 C 1.385605 2.416217 2.795330 2.475246 1.405971 7 H 2.161925 3.410821 3.878181 3.441442 2.145658 8 N 3.657383 4.177608 3.715054 2.467897 1.394774 9 O 4.752637 5.020203 4.247013 2.846345 2.349104 10 O 4.042305 4.900658 4.728407 3.629233 2.315601 11 C 4.287004 3.765012 2.483637 1.444184 2.522759 12 C 5.229110 4.399127 3.017443 2.534289 3.814907 13 C 5.979561 5.158722 3.874395 3.470785 4.619185 14 O 6.987421 6.033743 4.778163 4.586800 5.801733 15 H 5.807320 5.188583 4.028589 3.449853 4.336339 16 H 5.737098 4.757111 3.397454 3.201662 4.552031 17 H 4.868454 4.585292 3.414754 2.158065 2.730275 18 H 3.401753 2.142180 1.085537 2.152462 3.400532 19 H 2.164030 1.085666 2.143056 3.425161 3.870120 20 H 1.085569 2.166726 3.404812 3.928899 3.397954 6 7 8 9 10 6 C 0.000000 7 H 1.083254 0.000000 8 N 2.380412 2.560592 0.000000 9 O 3.578314 3.838973 1.286555 0.000000 10 O 2.656819 2.276167 1.285250 2.203214 0.000000 11 C 3.809043 4.666344 2.949237 2.659969 4.232527 12 C 4.998041 5.928545 4.312790 3.886058 5.597554 13 C 5.758930 6.645716 5.023429 4.479038 6.261601 14 O 6.892001 7.810667 6.245245 5.670964 7.484785 15 H 5.451826 6.236615 4.601319 4.044616 5.753295 16 H 5.655749 6.629281 5.130031 4.745092 6.407037 17 H 4.118736 4.796030 2.627167 1.978080 3.852473 18 H 3.880516 4.963442 4.607272 4.936969 5.706036 19 H 3.399490 4.312330 5.263158 6.088662 5.958373 20 H 2.141356 2.492692 4.520703 5.691899 4.672733 11 12 13 14 15 11 C 0.000000 12 C 1.402091 0.000000 13 C 2.505575 1.463441 0.000000 14 O 3.631177 2.370747 1.223284 0.000000 15 H 2.680646 2.179127 1.110505 2.035763 0.000000 16 H 2.194274 1.090947 2.166335 2.606037 3.118090 17 H 1.090604 2.144173 3.115528 4.225853 3.164934 18 H 2.682840 2.689685 3.513756 4.202606 3.926966 19 H 4.625825 5.039162 5.731430 6.453707 5.854959 20 H 5.372502 6.292091 7.004760 7.980425 6.805997 16 17 18 19 20 16 H 0.000000 17 H 2.840798 0.000000 18 H 2.802197 3.724014 0.000000 19 H 5.246946 5.521769 2.459852 0.000000 20 H 6.769162 5.936543 4.298191 2.499030 0.000000 Stoichiometry C9H7NO3(3) 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 2.197636 2.056176 -0.286872 2 6 0 0.937784 2.601403 0.010813 3 6 0 -0.129573 1.768686 0.313740 4 6 0 0.000084 0.361970 0.333590 5 6 0 1.290482 -0.160638 0.014621 6 6 0 2.375947 0.682099 -0.282554 7 1 0 3.331614 0.230228 -0.519094 8 7 0 1.546702 -1.531568 -0.002570 9 8 0 0.608351 -2.407438 0.084455 10 8 0 2.739266 -1.949371 -0.237302 11 6 0 -1.119095 -0.477843 0.691107 12 6 0 -2.470208 -0.105141 0.653095 13 6 0 -3.293025 -0.298160 -0.541633 14 8 0 -4.475421 0.008687 -0.606511 15 1 0 -2.763488 -0.746213 -1.408848 16 1 0 -2.981304 0.353870 1.500594 17 1 0 -0.873430 -1.488639 1.018763 18 1 0 -1.090366 2.202248 0.573146 19 1 0 0.797137 3.677909 0.015807 20 1 0 3.035165 2.705226 -0.522964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1823311 0.5454400 0.3917035 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 720.6211359721 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= 4.10D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005814 -0.000904 -0.004339 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0398 S= 1.0132 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. 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(UB3LYP) = -627.375246400 A.U. after 22 cycles NFock= 22 Conv=0.61D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 1.0000 = 2.0360 S= 1.0120 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0360, after 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002325524 -0.000547137 -0.000423009 2 6 0.003748105 0.000681020 0.001398196 3 6 -0.008827948 -0.002752910 0.003138636 4 6 0.018380728 0.000729849 0.005804313 5 6 -0.020733163 0.007819880 0.007726479 6 6 0.001814622 -0.000173318 0.003456467 7 1 0.000442969 0.000391274 0.001339093 8 7 0.072628723 -0.019447422 -0.061823959 9 8 -0.044691978 0.010629501 -0.009852125 10 8 -0.006244585 0.003244597 0.048381077 11 6 -0.014184532 0.014908964 -0.039352998 12 6 0.000944824 -0.018711754 0.038719273 13 6 -0.001143910 0.007890100 -0.012214203 14 8 0.000454203 -0.001318592 0.009422265 15 1 0.000036095 0.000505248 0.001493122 16 1 0.001005683 0.001305473 0.000799908 17 1 -0.001413293 -0.003907898 0.001464405 18 1 0.000413999 -0.001188004 0.000199301 19 1 -0.000224747 0.000118955 0.000086702 20 1 -0.000080269 -0.000177826 0.000237057 ------------------------------------------------------------------- Cartesian Forces: Max 0.072628723 RMS 0.017927532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047585596 RMS 0.009886108 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= -3.37D-02 DEPred=-3.96D-02 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0194D+00 Trust test= 8.50D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.01196 0.01272 0.01686 0.01840 Eigenvalues --- 0.01890 0.01925 0.02017 0.02024 0.02071 Eigenvalues --- 0.02085 0.02122 0.02132 0.02145 0.02165 Eigenvalues --- 0.02210 0.02738 0.15990 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16037 0.20820 Eigenvalues --- 0.22000 0.22000 0.22008 0.22263 0.23058 Eigenvalues --- 0.24487 0.24994 0.25000 0.32270 0.33948 Eigenvalues --- 0.35124 0.35235 0.35316 0.35336 0.35407 Eigenvalues --- 0.35531 0.36300 0.37011 0.41113 0.41779 Eigenvalues --- 0.43393 0.44620 0.46266 0.47634 0.47916 Eigenvalues --- 0.52511 0.66083 0.73263 0.96139 RFO step: Lambda=-2.42624630D-02 EMin= 1.19615372D-02 Quartic linear search produced a step of 0.47291. Iteration 1 RMS(Cart)= 0.17875518 RMS(Int)= 0.00834618 Iteration 2 RMS(Cart)= 0.01273549 RMS(Int)= 0.00159207 Iteration 3 RMS(Cart)= 0.00004658 RMS(Int)= 0.00159188 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00159188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65445 -0.00169 0.00169 -0.00759 -0.00594 2.64852 R2 2.61841 0.00118 0.00153 0.00148 0.00305 2.62146 R3 2.05143 -0.00005 -0.00010 -0.00012 -0.00022 2.05121 R4 2.62150 -0.00470 -0.00233 -0.01243 -0.01483 2.60667 R5 2.05161 0.00024 0.00013 0.00082 0.00095 2.05256 R6 2.66984 0.00733 0.00515 0.01987 0.02497 2.69481 R7 2.05137 0.00017 0.00056 0.00025 0.00081 2.05218 R8 2.69906 0.01261 0.00204 0.04127 0.04334 2.74240 R9 2.72911 -0.01208 -0.01586 -0.03333 -0.04918 2.67993 R10 2.65690 -0.00125 -0.00426 -0.00057 -0.00475 2.65215 R11 2.63574 0.03100 0.01103 0.07992 0.09095 2.72669 R12 2.04705 -0.00133 -0.00067 -0.00457 -0.00525 2.04181 R13 2.43124 -0.04597 -0.01472 -0.08665 -0.10138 2.32986 R14 2.42877 -0.04759 -0.01736 -0.08898 -0.10635 2.32242 R15 2.64957 0.03948 0.04572 0.06913 0.11485 2.76442 R16 2.06094 -0.00310 0.00214 -0.01340 -0.01127 2.04968 R17 2.76550 -0.00712 -0.00361 -0.02410 -0.02771 2.73779 R18 2.06159 0.00134 0.00337 0.00278 0.00615 2.06774 R19 2.31167 0.00939 0.00479 0.01070 0.01549 2.32716 R20 2.09855 -0.00145 -0.00228 -0.00439 -0.00667 2.09188 A1 2.09403 0.00016 -0.00062 -0.00378 -0.00441 2.08962 A2 2.10132 -0.00033 0.00015 0.00005 0.00020 2.10152 A3 2.08783 0.00017 0.00047 0.00372 0.00419 2.09202 A4 2.09828 0.00019 0.00193 -0.00459 -0.00278 2.09550 A5 2.09676 -0.00013 -0.00061 0.00172 0.00116 2.09792 A6 2.08808 -0.00006 -0.00130 0.00292 0.00167 2.08975 A7 2.12956 0.00215 -0.00269 0.01488 0.01205 2.14161 A8 2.08682 -0.00064 0.00187 -0.00447 -0.00255 2.08428 A9 2.06638 -0.00150 0.00087 -0.01028 -0.00935 2.05703 A10 2.03096 -0.00148 0.00053 -0.00477 -0.00427 2.02669 A11 2.10756 -0.01416 -0.00244 -0.07408 -0.07653 2.03104 A12 2.14439 0.01564 0.00199 0.07892 0.08091 2.22530 A13 2.12397 -0.00635 0.00031 -0.03106 -0.03069 2.09328 A14 2.12747 0.01414 -0.00132 0.07398 0.07255 2.20002 A15 2.03166 -0.00778 0.00101 -0.04270 -0.04179 1.98987 A16 2.08946 0.00533 0.00054 0.02917 0.02982 2.11928 A17 2.12530 -0.00219 0.00321 -0.01381 -0.01066 2.11464 A18 2.06829 -0.00314 -0.00375 -0.01542 -0.01923 2.04907 A19 2.13452 -0.00529 -0.05183 0.01731 -0.04316 2.09135 A20 2.08544 -0.00917 -0.04801 -0.00593 -0.06258 2.02285 A21 2.05760 0.01523 0.10788 0.00518 0.10435 2.16194 A22 2.19628 -0.00517 -0.00311 -0.02804 -0.03119 2.16509 A23 2.02503 0.00351 -0.00471 0.02650 0.02175 2.04677 A24 2.06188 0.00166 0.00784 0.00152 0.00932 2.07120 A25 2.12808 0.00475 0.01003 0.02025 0.03017 2.15825 A26 2.14389 -0.00260 -0.00223 -0.01414 -0.01648 2.12741 A27 2.01119 -0.00214 -0.00777 -0.00593 -0.01381 1.99737 A28 2.15756 -0.00282 -0.00337 -0.01401 -0.01742 2.14014 A29 2.00715 0.00205 0.00098 0.01259 0.01355 2.02070 A30 2.11846 0.00076 0.00238 0.00137 0.00372 2.12218 D1 0.00352 -0.00002 -0.00085 0.00055 -0.00023 0.00329 D2 3.13319 0.00022 0.00042 0.00541 0.00577 3.13896 D3 -3.14011 -0.00018 -0.00083 -0.00423 -0.00488 3.13820 D4 -0.01044 0.00006 0.00044 0.00064 0.00112 -0.00931 D5 0.00501 -0.00001 0.00041 -0.00070 -0.00005 0.00496 D6 3.12886 -0.00011 0.00061 -0.00484 -0.00403 3.12482 D7 -3.13456 0.00015 0.00039 0.00405 0.00457 -3.12999 D8 -0.01071 0.00004 0.00059 -0.00010 0.00059 -0.01013 D9 -0.00197 0.00036 0.00131 0.00788 0.00906 0.00709 D10 3.10765 0.00061 0.00316 0.01242 0.01543 3.12308 D11 -3.13170 0.00012 0.00004 0.00305 0.00309 -3.12861 D12 -0.02208 0.00037 0.00189 0.00759 0.00946 -0.01262 D13 -0.00772 -0.00056 -0.00122 -0.01504 -0.01627 -0.02398 D14 3.10949 -0.00010 0.00161 -0.01085 -0.00948 3.10000 D15 -3.11769 -0.00083 -0.00307 -0.01963 -0.02267 -3.14035 D16 -0.00049 -0.00037 -0.00025 -0.01544 -0.01588 -0.01637 D17 0.01639 0.00041 0.00076 0.01426 0.01496 0.03135 D18 -3.13962 0.00093 0.00113 0.03299 0.03455 -3.10507 D19 -3.10025 0.00041 -0.00205 0.01235 0.00989 -3.09037 D20 0.02693 0.00092 -0.00167 0.03108 0.02948 0.05641 D21 0.35642 -0.00348 -0.01443 -0.10668 -0.12116 0.23526 D22 -2.78387 -0.00305 -0.01729 -0.08802 -0.10530 -2.88917 D23 -2.81119 -0.00327 -0.01145 -0.10360 -0.11507 -2.92625 D24 0.33170 -0.00284 -0.01431 -0.08494 -0.09921 0.23250 D25 -0.01537 -0.00017 -0.00037 -0.00695 -0.00758 -0.02295 D26 -3.13979 -0.00007 -0.00064 -0.00294 -0.00381 3.13959 D27 3.13989 -0.00083 -0.00070 -0.02563 -0.02583 3.11406 D28 0.01546 -0.00074 -0.00097 -0.02161 -0.02205 -0.00659 D29 0.17031 -0.00451 -0.03889 -0.08123 -0.11984 0.05047 D30 -3.08762 0.00438 0.03013 0.08937 0.11879 -2.96884 D31 -2.98497 -0.00403 -0.03854 -0.06341 -0.10123 -3.08620 D32 0.04028 0.00487 0.03048 0.10719 0.13739 0.17767 D33 1.57176 0.00076 0.00045 0.02348 0.02388 1.59563 D34 -1.56085 -0.00021 -0.00316 -0.00173 -0.00489 -1.56575 D35 -1.57116 0.00032 0.00332 0.00449 0.00781 -1.56334 D36 1.57942 -0.00065 -0.00029 -0.02072 -0.02096 1.55846 D37 3.13447 -0.00001 0.00057 0.00154 0.00208 3.13655 D38 -0.01286 -0.00042 -0.00212 -0.00956 -0.01170 -0.02456 D39 -0.01547 0.00089 0.00396 0.02490 0.02888 0.01342 D40 3.12039 0.00048 0.00127 0.01380 0.01510 3.13548 Item Value Threshold Converged? Maximum Force 0.047586 0.000450 NO RMS Force 0.009886 0.000300 NO Maximum Displacement 0.637615 0.001800 NO RMS Displacement 0.177286 0.001200 NO Predicted change in Energy=-1.563593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048799 -0.004602 0.039092 2 6 0 0.124393 -0.077734 1.436674 3 6 0 1.353746 -0.106784 2.061630 4 6 0 2.584636 -0.056799 1.343314 5 6 0 2.478627 -0.003678 -0.103052 6 6 0 1.214608 0.034406 -0.711735 7 1 0 1.183409 0.075349 -1.790985 8 7 0 3.579851 0.009428 -1.035308 9 8 0 4.736859 -0.080226 -0.618946 10 8 0 3.289555 0.246301 -2.205776 11 6 0 3.768967 -0.042332 2.123264 12 6 0 3.813162 -0.356473 3.551318 13 6 0 4.053325 -1.686198 4.073918 14 8 0 4.091672 -1.928270 5.280763 15 1 0 4.182877 -2.484403 3.317955 16 1 0 3.682403 0.414125 4.317055 17 1 0 4.690327 0.235165 1.622722 18 1 0 1.400165 -0.146024 3.145895 19 1 0 -0.783495 -0.106204 2.032229 20 1 0 -0.915590 0.015400 -0.458666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401534 0.000000 3 C 2.409147 1.379392 0.000000 4 C 2.852050 2.462103 1.426032 0.000000 5 C 2.433982 2.814011 2.441687 1.451218 0.000000 6 C 1.387218 2.411806 2.780441 2.471543 1.403456 7 H 2.154743 3.400402 3.860678 3.435801 2.129073 8 N 3.690916 4.249527 3.815766 2.579279 1.442902 9 O 4.734621 5.049794 4.316439 2.912572 2.317675 10 O 3.950303 4.836393 4.699233 3.631091 2.267497 11 C 4.264370 3.708851 2.416867 1.418158 2.573510 12 C 5.160424 4.261036 2.886216 2.544477 3.906388 13 C 5.928222 4.997871 3.719083 3.502597 4.770495 14 O 6.893506 5.825873 4.601832 4.612707 5.940659 15 H 5.830176 5.079623 3.903256 3.513807 4.556507 16 H 5.628444 4.604123 3.283433 3.204684 4.600107 17 H 4.910108 4.580423 3.382653 2.144119 2.815486 18 H 3.390932 2.133939 1.085967 2.158757 3.426222 19 H 2.162321 1.086166 2.137444 3.438220 3.900176 20 H 1.085454 2.163921 3.393628 3.937503 3.412848 6 7 8 9 10 6 C 0.000000 7 H 1.080477 0.000000 8 N 2.387404 2.513628 0.000000 9 O 3.525337 3.744981 1.232908 0.000000 10 O 2.565632 2.153399 1.228974 2.172403 0.000000 11 C 3.816787 4.692579 3.164651 2.908258 4.365058 12 C 5.007883 5.970115 4.607109 4.280260 5.812197 13 C 5.824197 6.762881 5.404028 5.006929 6.614564 14 O 6.931063 7.904562 6.626415 6.215955 7.837117 15 H 5.602984 6.453712 5.053091 4.646090 6.226265 16 H 5.614529 6.608169 5.368620 5.071525 6.536805 17 H 4.191732 4.896673 2.889504 2.264224 4.076725 18 H 3.866303 4.946593 4.717802 5.031092 5.688946 19 H 3.397283 4.303330 5.334974 6.124027 5.888522 20 H 2.145262 2.486859 4.532278 5.655529 4.559491 11 12 13 14 15 11 C 0.000000 12 C 1.462866 0.000000 13 C 2.566750 1.448778 0.000000 14 O 3.691978 2.353528 1.231480 0.000000 15 H 2.749967 2.172380 1.106976 2.042110 0.000000 16 H 2.242447 1.094199 2.146637 2.565744 3.106467 17 H 1.084643 2.199758 3.178957 4.291864 3.244591 18 H 2.582199 2.455852 3.205092 3.870176 3.638833 19 H 4.553821 4.847631 5.482673 6.135157 5.654536 20 H 5.349278 6.211228 6.937570 7.860761 6.819549 16 17 18 19 20 16 H 0.000000 17 H 2.882250 0.000000 18 H 2.625641 3.645617 0.000000 19 H 5.043354 5.499724 2.451573 0.000000 20 H 6.641388 5.983877 4.287382 2.497358 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854462 2.266676 -0.207509 2 6 0 0.514806 2.589833 0.047812 3 6 0 -0.405189 1.588814 0.280824 4 6 0 -0.055406 0.206349 0.284065 5 6 0 1.332937 -0.102111 -0.004708 6 6 0 2.249335 0.937012 -0.228598 7 1 0 3.272715 0.660978 -0.438191 8 7 0 1.907752 -1.422246 -0.098516 9 8 0 1.186544 -2.415013 0.021210 10 8 0 3.134030 -1.470397 -0.164087 11 6 0 -1.096889 -0.706190 0.590261 12 6 0 -2.515774 -0.351114 0.616009 13 6 0 -3.394249 -0.470280 -0.529870 14 8 0 -4.587853 -0.170498 -0.485336 15 1 0 -2.921660 -0.832175 -1.463190 16 1 0 -3.003933 0.013936 1.524696 17 1 0 -0.810569 -1.723628 0.833760 18 1 0 -1.436917 1.851738 0.494679 19 1 0 0.197672 3.628463 0.068557 20 1 0 2.582467 3.049731 -0.394712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2464723 0.5115588 0.3763787 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 717.2910771560 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= 4.13D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998276 -0.016735 -0.000983 -0.056241 Ang= -6.73 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0359 S= 1.0119 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. 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(UB3LYP) = -627.385477810 A.U. after 21 cycles NFock= 21 Conv=0.66D-08 -V/T= 2.0090 = 0.0000 = 0.0000 = 1.0000 = 2.0419 S= 1.0139 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0419, after 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002680352 0.000208794 0.000699427 2 6 -0.001713939 0.000013412 0.000614315 3 6 -0.004730877 -0.001306547 -0.001588266 4 6 0.003920699 -0.002227360 -0.002643957 5 6 -0.020894866 -0.001825412 0.014281586 6 6 0.004177538 -0.002381002 0.003449505 7 1 -0.001414729 0.000097492 -0.000032753 8 7 0.005251461 0.020158739 0.004930600 9 8 0.003351809 -0.006872623 0.004353119 10 8 0.007295858 -0.005889843 -0.012863316 11 6 0.002382601 0.001587501 -0.008871649 12 6 0.000855429 -0.001131538 0.004240370 13 6 -0.001546425 0.004472868 -0.006397083 14 8 0.000379891 -0.000572794 0.002420728 15 1 0.000696490 -0.001029642 0.000846310 16 1 0.000725558 0.000553731 -0.002441397 17 1 0.003584270 -0.003641170 -0.000082328 18 1 0.000379077 -0.000323550 -0.000615161 19 1 -0.000153785 -0.000066333 -0.000011423 20 1 0.000134292 0.000175278 -0.000288625 ------------------------------------------------------------------- Cartesian Forces: Max 0.020894866 RMS 0.005396694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028038138 RMS 0.006183306 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-02 DEPred=-1.56D-02 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3603D+00 Trust test= 6.54D-01 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01195 0.01198 0.01209 0.01676 0.01849 Eigenvalues --- 0.01891 0.01932 0.02017 0.02019 0.02071 Eigenvalues --- 0.02085 0.02122 0.02145 0.02163 0.02210 Eigenvalues --- 0.02490 0.02738 0.15829 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.20301 Eigenvalues --- 0.22000 0.22004 0.22009 0.22300 0.23494 Eigenvalues --- 0.24481 0.24999 0.29206 0.32285 0.33767 Eigenvalues --- 0.35038 0.35203 0.35316 0.35336 0.35414 Eigenvalues --- 0.35520 0.36491 0.36940 0.40995 0.41692 Eigenvalues --- 0.43575 0.44627 0.46420 0.47579 0.48854 Eigenvalues --- 0.54363 0.66198 0.76394 0.96067 RFO step: Lambda=-9.80155120D-03 EMin= 1.19498368D-02 Quartic linear search produced a step of -0.24291. Iteration 1 RMS(Cart)= 0.10008270 RMS(Int)= 0.00507453 Iteration 2 RMS(Cart)= 0.00837760 RMS(Int)= 0.00181935 Iteration 3 RMS(Cart)= 0.00003915 RMS(Int)= 0.00181912 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00181912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64852 0.00145 0.00144 0.00013 0.00159 2.65011 R2 2.62146 0.00314 -0.00074 0.00653 0.00578 2.62724 R3 2.05121 0.00002 0.00005 -0.00008 -0.00003 2.05118 R4 2.60667 0.00205 0.00360 -0.00387 -0.00024 2.60643 R5 2.05256 0.00012 -0.00023 0.00074 0.00051 2.05306 R6 2.69481 0.00389 -0.00607 0.01887 0.01281 2.70762 R7 2.05218 -0.00059 -0.00020 -0.00078 -0.00098 2.05120 R8 2.74240 -0.01545 -0.01053 -0.00594 -0.01649 2.72592 R9 2.67993 0.00026 0.01195 -0.02465 -0.01271 2.66722 R10 2.65215 -0.00254 0.00115 -0.00721 -0.00608 2.64607 R11 2.72669 0.01451 -0.02209 0.06791 0.04581 2.77250 R12 2.04181 0.00008 0.00127 -0.00251 -0.00124 2.04057 R13 2.32986 0.00512 0.02463 -0.04565 -0.02103 2.30883 R14 2.32242 0.00939 0.02583 -0.04340 -0.01756 2.30486 R15 2.76442 -0.00176 -0.02790 0.05632 0.02842 2.79284 R16 2.04968 0.00215 0.00274 -0.00122 0.00151 2.05119 R17 2.73779 -0.00384 0.00673 -0.02183 -0.01510 2.72270 R18 2.06774 -0.00141 -0.00149 0.00027 -0.00123 2.06651 R19 2.32716 0.00250 -0.00376 0.00978 0.00601 2.33317 R20 2.09188 0.00025 0.00162 -0.00287 -0.00125 2.09063 A1 2.08962 -0.00104 0.00107 -0.00325 -0.00219 2.08744 A2 2.10152 0.00086 -0.00005 0.00207 0.00202 2.10354 A3 2.09202 0.00019 -0.00102 0.00118 0.00017 2.09219 A4 2.09550 -0.00146 0.00068 -0.00322 -0.00253 2.09298 A5 2.09792 0.00064 -0.00028 0.00110 0.00080 2.09871 A6 2.08975 0.00083 -0.00041 0.00217 0.00174 2.09150 A7 2.14161 -0.00109 -0.00293 0.00352 0.00058 2.14219 A8 2.08428 0.00097 0.00062 0.00200 0.00258 2.08686 A9 2.05703 0.00013 0.00227 -0.00520 -0.00296 2.05407 A10 2.02669 0.00022 0.00104 -0.00309 -0.00207 2.02462 A11 2.03104 0.01707 0.01859 0.01079 0.02939 2.06042 A12 2.22530 -0.01729 -0.01965 -0.00760 -0.02725 2.19805 A13 2.09328 0.00547 0.00745 -0.00198 0.00539 2.09868 A14 2.20002 -0.02804 -0.01762 -0.04256 -0.06016 2.13986 A15 1.98987 0.02257 0.01015 0.04445 0.05460 2.04447 A16 2.11928 -0.00207 -0.00724 0.00840 0.00109 2.12037 A17 2.11464 -0.00040 0.00259 -0.00815 -0.00556 2.10908 A18 2.04907 0.00248 0.00467 -0.00004 0.00463 2.05370 A19 2.09135 -0.01291 0.01048 -0.05292 -0.05229 2.03906 A20 2.02285 0.01987 0.01520 0.03131 0.03666 2.05951 A21 2.16194 -0.00527 -0.02535 0.04662 0.01128 2.17322 A22 2.16509 0.00194 0.00758 -0.00965 -0.00207 2.16302 A23 2.04677 0.00125 -0.00528 0.01768 0.01240 2.05917 A24 2.07120 -0.00318 -0.00226 -0.00796 -0.01023 2.06096 A25 2.15825 -0.00028 -0.00733 0.01455 0.00718 2.16542 A26 2.12741 -0.00197 0.00400 -0.01742 -0.01346 2.11395 A27 1.99737 0.00224 0.00335 0.00240 0.00571 2.00308 A28 2.14014 -0.00076 0.00423 -0.01131 -0.00714 2.13300 A29 2.02070 0.00185 -0.00329 0.01474 0.01139 2.03209 A30 2.12218 -0.00108 -0.00090 -0.00312 -0.00409 2.11809 D1 0.00329 -0.00022 0.00006 -0.00526 -0.00517 -0.00188 D2 3.13896 0.00003 -0.00140 0.00461 0.00329 -3.14094 D3 3.13820 -0.00013 0.00119 -0.00549 -0.00439 3.13381 D4 -0.00931 0.00011 -0.00027 0.00438 0.00407 -0.00524 D5 0.00496 -0.00035 0.00001 -0.00762 -0.00773 -0.00277 D6 3.12482 0.00023 0.00098 0.00465 0.00541 3.13023 D7 -3.12999 -0.00044 -0.00111 -0.00740 -0.00851 -3.13850 D8 -0.01013 0.00014 -0.00014 0.00488 0.00462 -0.00551 D9 0.00709 0.00005 -0.00220 0.00711 0.00500 0.01209 D10 3.12308 0.00046 -0.00375 0.02174 0.01802 3.14110 D11 -3.12861 -0.00019 -0.00075 -0.00271 -0.00342 -3.13203 D12 -0.01262 0.00022 -0.00230 0.01191 0.00960 -0.00302 D13 -0.02398 0.00053 0.00395 0.00350 0.00734 -0.01664 D14 3.10000 0.00037 0.00230 0.00876 0.01102 3.11103 D15 -3.14035 0.00011 0.00551 -0.01101 -0.00553 3.13730 D16 -0.01637 -0.00004 0.00386 -0.00575 -0.00184 -0.01821 D17 0.03135 -0.00092 -0.00363 -0.01612 -0.01972 0.01162 D18 -3.10507 -0.00059 -0.00839 0.00506 -0.00389 -3.10896 D19 -3.09037 -0.00118 -0.00240 -0.02228 -0.02443 -3.11480 D20 0.05641 -0.00084 -0.00716 -0.00110 -0.00860 0.04781 D21 0.23526 -0.00305 0.02943 -0.17539 -0.14589 0.08938 D22 -2.88917 -0.00360 0.02558 -0.18034 -0.15475 -3.04393 D23 -2.92625 -0.00296 0.02795 -0.16935 -0.14142 -3.06767 D24 0.23250 -0.00351 0.02410 -0.17431 -0.15028 0.08221 D25 -0.02295 0.00087 0.00184 0.01845 0.02047 -0.00248 D26 3.13959 0.00034 0.00092 0.00672 0.00785 -3.13574 D27 3.11406 0.00043 0.00627 -0.00053 0.00516 3.11922 D28 -0.00659 -0.00010 0.00536 -0.01226 -0.00745 -0.01404 D29 0.05047 0.00655 0.02911 0.09413 0.12260 0.17307 D30 -2.96884 -0.00774 -0.02885 -0.12587 -0.15389 -3.12273 D31 -3.08620 0.00690 0.02459 0.11432 0.13808 -2.94812 D32 0.17767 -0.00739 -0.03337 -0.10567 -0.13841 0.03926 D33 1.59563 -0.00012 -0.00580 0.01153 0.00571 1.60134 D34 -1.56575 -0.00067 0.00119 -0.01903 -0.01775 -1.58350 D35 -1.56334 0.00047 -0.00190 0.01678 0.01479 -1.54855 D36 1.55846 -0.00007 0.00509 -0.01378 -0.00867 1.54980 D37 3.13655 -0.00056 -0.00051 -0.01482 -0.01538 3.12118 D38 -0.02456 0.00020 0.00284 0.00305 0.00584 -0.01872 D39 0.01342 -0.00001 -0.00702 0.01390 0.00694 0.02035 D40 3.13548 0.00075 -0.00367 0.03177 0.02816 -3.11954 Item Value Threshold Converged? Maximum Force 0.028038 0.000450 NO RMS Force 0.006183 0.000300 NO Maximum Displacement 0.327482 0.001800 NO RMS Displacement 0.101485 0.001200 NO Predicted change in Energy=-7.064769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020643 0.005690 0.042655 2 6 0 0.105159 -0.134301 1.435464 3 6 0 1.339836 -0.183538 2.048255 4 6 0 2.570333 -0.082666 1.321172 5 6 0 2.449966 0.054104 -0.109769 6 6 0 1.185793 0.096162 -0.710413 7 1 0 1.144221 0.193868 -1.785001 8 7 0 3.615578 0.128563 -0.997645 9 8 0 4.704269 -0.116373 -0.500148 10 8 0 3.416870 0.264081 -2.193373 11 6 0 3.777345 -0.107303 2.052379 12 6 0 3.854338 -0.339491 3.509899 13 6 0 4.024946 -1.636990 4.112611 14 8 0 4.106099 -1.789247 5.335159 15 1 0 4.081868 -2.497956 3.420201 16 1 0 3.823216 0.493789 4.217380 17 1 0 4.703540 0.061869 1.512257 18 1 0 1.398621 -0.291537 3.126718 19 1 0 -0.798602 -0.206561 2.034073 20 1 0 -0.945743 0.038283 -0.450513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402376 0.000000 3 C 2.408009 1.379263 0.000000 4 C 2.853653 2.468363 1.432811 0.000000 5 C 2.434581 2.814492 2.438428 1.442494 0.000000 6 C 1.390277 2.413642 2.777086 2.465009 1.400241 7 H 2.153640 3.399815 3.856754 3.429079 2.128593 8 N 3.744446 4.279271 3.814959 2.552267 1.467146 9 O 4.716555 4.989863 4.221170 2.805713 2.294197 10 O 4.074426 4.928955 4.744033 3.631651 2.306599 11 C 4.261991 3.723743 2.438704 1.411434 2.542218 12 C 5.180555 4.289724 2.912635 2.550520 3.902458 13 C 5.941160 4.978948 3.685635 3.510548 4.813404 14 O 6.922669 5.827006 4.586312 4.624185 5.982304 15 H 5.845477 5.033911 3.841550 3.538966 4.651537 16 H 5.667992 4.685884 3.366163 3.207808 4.561070 17 H 4.908402 4.603204 3.414970 2.146619 2.776621 18 H 3.390960 2.134973 1.085450 2.162528 3.420474 19 H 2.163784 1.086434 2.138609 3.445766 3.900924 20 H 1.085440 2.165892 3.393659 3.939073 3.412799 6 7 8 9 10 6 C 0.000000 7 H 1.079822 0.000000 8 N 2.446917 2.594571 0.000000 9 O 3.531155 3.797505 1.221780 0.000000 10 O 2.684227 2.310115 1.219679 2.160823 0.000000 11 C 3.793488 4.663639 3.063404 2.715633 4.277181 12 C 5.012180 5.972033 4.538065 4.105197 5.751782 13 C 5.858853 6.814136 5.422128 4.904212 6.614323 14 O 6.973657 7.962547 6.634984 6.099764 7.833900 15 H 5.672624 6.555137 5.160754 4.629087 6.291525 16 H 5.603325 6.579936 5.231920 4.837729 6.427725 17 H 4.161247 4.853667 2.736369 2.020283 3.927863 18 H 3.862535 4.942198 4.701249 4.910412 5.717115 19 H 3.400246 4.303515 5.365502 6.059043 5.988574 20 H 2.148103 2.484556 4.594905 5.652347 4.703291 11 12 13 14 15 11 C 0.000000 12 C 1.477905 0.000000 13 C 2.577946 1.440789 0.000000 14 O 3.703196 2.344515 1.234663 0.000000 15 H 2.771082 2.172277 1.106316 2.042038 0.000000 16 H 2.247364 1.093550 2.142869 2.557676 3.106916 17 H 1.085444 2.207444 3.179379 4.289306 3.252603 18 H 2.616576 2.485894 3.111239 3.801419 3.486292 19 H 4.577060 4.883194 5.443626 6.120307 5.566941 20 H 5.347263 6.234449 6.952438 7.895251 6.833141 16 17 18 19 20 16 H 0.000000 17 H 2.877363 0.000000 18 H 2.772173 3.695114 0.000000 19 H 5.159314 5.533346 2.455378 0.000000 20 H 6.688773 5.980587 4.289686 2.500954 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878524 2.291765 -0.168579 2 6 0 0.525261 2.605114 0.024160 3 6 0 -0.394546 1.594968 0.213694 4 6 0 -0.029849 0.209574 0.238762 5 6 0 1.367916 -0.080262 0.031308 6 6 0 2.282735 0.961551 -0.164665 7 1 0 3.317842 0.697043 -0.321527 8 7 0 1.893542 -1.449352 -0.011435 9 8 0 1.073257 -2.354017 -0.049654 10 8 0 3.093549 -1.597278 -0.171800 11 6 0 -1.046288 -0.740194 0.477384 12 6 0 -2.480171 -0.402069 0.595083 13 6 0 -3.403769 -0.405955 -0.510731 14 8 0 -4.600669 -0.137853 -0.369507 15 1 0 -2.984781 -0.664845 -1.501367 16 1 0 -2.926983 -0.163881 1.564350 17 1 0 -0.755719 -1.780120 0.588338 18 1 0 -1.440472 1.843981 0.362803 19 1 0 0.197744 3.641005 0.022452 20 1 0 2.609606 3.078514 -0.325821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432694 0.5170539 0.3761336 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 718.3869020707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999976 -0.004806 -0.001278 0.004808 Ang= -0.79 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0418 S= 1.0139 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. 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(UB3LYP) = -627.388175615 A.U. after 20 cycles NFock= 20 Conv=0.81D-08 -V/T= 2.0090 = 0.0000 = 0.0000 = 1.0000 = 2.0435 S= 1.0144 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0435, after 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900276 -0.000211911 0.000135832 2 6 -0.000508234 -0.000299466 0.000006934 3 6 -0.000119986 -0.000167631 -0.001219323 4 6 -0.000223097 0.000234851 0.000406892 5 6 -0.011683897 0.005238154 0.006483228 6 6 0.008560731 0.001105115 -0.001079529 7 1 -0.000251535 0.000468209 -0.002463132 8 7 -0.021195140 -0.020815332 0.010938069 9 8 0.023743953 0.004306763 0.001417009 10 8 -0.000831814 0.009892161 -0.016401669 11 6 0.002735272 -0.000595805 0.008717186 12 6 -0.000588653 0.001366227 -0.006237602 13 6 0.000837817 0.002774218 -0.002648776 14 8 -0.000154198 -0.001232693 0.001300462 15 1 -0.000265798 -0.000917225 0.000357442 16 1 0.000182621 0.000206341 -0.002218100 17 1 -0.000160012 -0.001281600 0.003033996 18 1 0.000398553 -0.000026651 -0.000031396 19 1 0.000131371 -0.000040668 -0.000127098 20 1 0.000292321 -0.000003057 -0.000370427 ------------------------------------------------------------------- Cartesian Forces: Max 0.023743953 RMS 0.006332452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020871316 RMS 0.004478324 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.70D-03 DEPred=-7.06D-03 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.32D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01169 0.01196 0.01198 0.01678 0.01854 Eigenvalues --- 0.01893 0.01932 0.02008 0.02014 0.02073 Eigenvalues --- 0.02084 0.02121 0.02145 0.02164 0.02210 Eigenvalues --- 0.02738 0.04580 0.15651 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16005 0.16008 0.21056 Eigenvalues --- 0.22000 0.22005 0.22008 0.22319 0.23527 Eigenvalues --- 0.24353 0.24995 0.29472 0.32281 0.34236 Eigenvalues --- 0.35122 0.35195 0.35317 0.35336 0.35407 Eigenvalues --- 0.35749 0.36379 0.37498 0.39545 0.42522 Eigenvalues --- 0.43859 0.44647 0.46524 0.47651 0.48693 Eigenvalues --- 0.55678 0.66342 0.74172 0.96011 RFO step: Lambda=-5.04174378D-03 EMin= 1.16875789D-02 Quartic linear search produced a step of -0.35759. Iteration 1 RMS(Cart)= 0.07508324 RMS(Int)= 0.00408011 Iteration 2 RMS(Cart)= 0.00594401 RMS(Int)= 0.00131370 Iteration 3 RMS(Cart)= 0.00002593 RMS(Int)= 0.00131354 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00131354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00028 -0.00057 0.00289 0.00230 2.65240 R2 2.62724 -0.00006 -0.00207 0.00332 0.00126 2.62850 R3 2.05118 -0.00009 0.00001 -0.00011 -0.00010 2.05108 R4 2.60643 0.00112 0.00009 0.00547 0.00554 2.61196 R5 2.05306 -0.00018 -0.00018 -0.00017 -0.00035 2.05272 R6 2.70762 -0.00009 -0.00458 0.00305 -0.00153 2.70609 R7 2.05120 -0.00001 0.00035 -0.00106 -0.00071 2.05049 R8 2.72592 0.00122 0.00590 -0.02189 -0.01598 2.70994 R9 2.66722 0.00340 0.00454 0.01037 0.01492 2.68214 R10 2.64607 -0.00603 0.00217 -0.01169 -0.00949 2.63658 R11 2.77250 0.00348 -0.01638 0.01632 -0.00006 2.77244 R12 2.04057 0.00250 0.00044 0.00482 0.00526 2.04583 R13 2.30883 0.02087 0.00752 0.03054 0.03806 2.34689 R14 2.30486 0.01731 0.00628 0.03164 0.03793 2.34278 R15 2.79284 -0.00966 -0.01016 -0.02476 -0.03493 2.75791 R16 2.05119 -0.00185 -0.00054 0.00023 -0.00031 2.05088 R17 2.72270 -0.00093 0.00540 -0.00611 -0.00071 2.72199 R18 2.06651 -0.00128 0.00044 -0.00527 -0.00484 2.06168 R19 2.33317 0.00143 -0.00215 0.00098 -0.00117 2.33200 R20 2.09063 0.00048 0.00045 0.00192 0.00237 2.09300 A1 2.08744 -0.00076 0.00078 -0.00265 -0.00188 2.08555 A2 2.10354 0.00085 -0.00072 0.00437 0.00365 2.10720 A3 2.09219 -0.00010 -0.00006 -0.00170 -0.00176 2.09043 A4 2.09298 0.00013 0.00090 -0.00053 0.00034 2.09332 A5 2.09871 -0.00009 -0.00028 -0.00021 -0.00047 2.09824 A6 2.09150 -0.00003 -0.00062 0.00073 0.00013 2.09163 A7 2.14219 0.00072 -0.00021 0.00063 0.00040 2.14259 A8 2.08686 0.00005 -0.00092 0.00260 0.00169 2.08855 A9 2.05407 -0.00076 0.00106 -0.00311 -0.00204 2.05203 A10 2.02462 -0.00376 0.00074 -0.01011 -0.00934 2.01527 A11 2.06042 -0.00045 -0.01051 0.04047 0.02995 2.09038 A12 2.19805 0.00420 0.00974 -0.03040 -0.02067 2.17738 A13 2.09868 0.00435 -0.00193 0.02172 0.01984 2.11852 A14 2.13986 0.00844 0.02151 -0.04265 -0.02117 2.11869 A15 2.04447 -0.01278 -0.01952 0.02102 0.00147 2.04593 A16 2.12037 -0.00068 -0.00039 -0.00895 -0.00930 2.11107 A17 2.10908 0.00018 0.00199 -0.00155 0.00043 2.10952 A18 2.05370 0.00049 -0.00166 0.01055 0.00888 2.06258 A19 2.03906 0.01467 0.01870 0.02183 0.03337 2.07243 A20 2.05951 -0.00383 -0.01311 0.04922 0.02895 2.08847 A21 2.17322 -0.00823 -0.00403 -0.04533 -0.05657 2.11665 A22 2.16302 -0.00022 0.00074 0.00564 0.00638 2.16940 A23 2.05917 0.00281 -0.00443 0.01575 0.01132 2.07050 A24 2.06096 -0.00259 0.00366 -0.02136 -0.01770 2.04327 A25 2.16542 -0.00039 -0.00257 -0.00423 -0.00680 2.15862 A26 2.11395 -0.00167 0.00481 -0.01295 -0.00814 2.10581 A27 2.00308 0.00205 -0.00204 0.01645 0.01441 2.01749 A28 2.13300 0.00104 0.00255 0.00197 0.00452 2.13752 A29 2.03209 0.00034 -0.00407 0.00727 0.00319 2.03528 A30 2.11809 -0.00137 0.00146 -0.00924 -0.00778 2.11030 D1 -0.00188 0.00014 0.00185 -0.00044 0.00137 -0.00051 D2 -3.14094 -0.00004 -0.00118 0.00048 -0.00074 3.14151 D3 3.13381 0.00020 0.00157 0.00256 0.00414 3.13795 D4 -0.00524 0.00002 -0.00146 0.00348 0.00203 -0.00321 D5 -0.00277 0.00030 0.00276 0.00101 0.00380 0.00103 D6 3.13023 0.00014 -0.00193 0.00791 0.00605 3.13628 D7 -3.13850 0.00023 0.00304 -0.00199 0.00104 -3.13746 D8 -0.00551 0.00007 -0.00165 0.00491 0.00329 -0.00221 D9 0.01209 -0.00029 -0.00179 -0.00501 -0.00685 0.00524 D10 3.14110 -0.00018 -0.00644 0.00663 0.00017 3.14127 D11 -3.13203 -0.00011 0.00122 -0.00593 -0.00474 -3.13678 D12 -0.00302 0.00000 -0.00343 0.00571 0.00227 -0.00075 D13 -0.01664 0.00006 -0.00262 0.00942 0.00684 -0.00981 D14 3.11103 -0.00008 -0.00394 0.00671 0.00276 3.11379 D15 3.13730 -0.00006 0.00198 -0.00205 -0.00006 3.13724 D16 -0.01821 -0.00019 0.00066 -0.00476 -0.00414 -0.02235 D17 0.01162 0.00039 0.00705 -0.00852 -0.00145 0.01018 D18 -3.10896 -0.00002 0.00139 -0.01380 -0.01220 -3.12115 D19 -3.11480 0.00059 0.00874 -0.00624 0.00239 -3.11240 D20 0.04781 0.00018 0.00307 -0.01151 -0.00836 0.03945 D21 0.08938 -0.00102 0.05217 -0.13822 -0.08607 0.00331 D22 -3.04393 -0.00071 0.05534 -0.14201 -0.08667 -3.13060 D23 -3.06767 -0.00125 0.05057 -0.14096 -0.09039 3.12513 D24 0.08221 -0.00094 0.05374 -0.14475 -0.09099 -0.00878 D25 -0.00248 -0.00058 -0.00732 0.00368 -0.00373 -0.00621 D26 -3.13574 -0.00042 -0.00281 -0.00296 -0.00588 3.14156 D27 3.11922 0.00005 -0.00184 0.00792 0.00631 3.12553 D28 -0.01404 0.00020 0.00267 0.00128 0.00416 -0.00988 D29 0.17307 -0.00770 -0.04384 -0.08089 -0.12444 0.04863 D30 -3.12273 0.00906 0.05503 0.08759 0.14218 -2.98055 D31 -2.94812 -0.00828 -0.04938 -0.08605 -0.13499 -3.08311 D32 0.03926 0.00848 0.04949 0.08243 0.13163 0.17090 D33 1.60134 0.00027 -0.00204 0.00718 0.00511 1.60645 D34 -1.58350 0.00001 0.00635 -0.01428 -0.00792 -1.59142 D35 -1.54855 -0.00001 -0.00529 0.01113 0.00583 -1.54272 D36 1.54980 -0.00028 0.00310 -0.01032 -0.00720 1.54260 D37 3.12118 0.00018 0.00550 -0.00283 0.00265 3.12383 D38 -0.01872 -0.00052 -0.00209 -0.01026 -0.01237 -0.03109 D39 0.02035 0.00051 -0.00248 0.01802 0.01556 0.03591 D40 -3.11954 -0.00019 -0.01007 0.01059 0.00054 -3.11901 Item Value Threshold Converged? Maximum Force 0.020871 0.000450 NO RMS Force 0.004478 0.000300 NO Maximum Displacement 0.316144 0.001800 NO RMS Displacement 0.077631 0.001200 NO Predicted change in Energy=-4.127310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003663 0.009923 0.034038 2 6 0 0.081678 -0.153762 1.425867 3 6 0 1.315926 -0.227112 2.043692 4 6 0 2.549945 -0.136717 1.322826 5 6 0 2.424514 0.023895 -0.096659 6 6 0 1.174421 0.097567 -0.711860 7 1 0 1.140169 0.219047 -1.787082 8 7 0 3.605115 0.104811 -0.963868 9 8 0 4.730478 -0.020950 -0.453863 10 8 0 3.470032 0.414038 -2.156809 11 6 0 3.781977 -0.185981 2.025789 12 6 0 3.897596 -0.330111 3.473467 13 6 0 4.024465 -1.599546 4.142218 14 8 0 4.139232 -1.694478 5.367239 15 1 0 4.001392 -2.502500 3.501243 16 1 0 3.944503 0.548893 4.117994 17 1 0 4.705891 -0.105428 1.462119 18 1 0 1.371074 -0.353376 3.119981 19 1 0 -0.825106 -0.223477 2.019856 20 1 0 -0.958669 0.065712 -0.464827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403591 0.000000 3 C 2.411831 1.382192 0.000000 4 C 2.857627 2.470475 1.431999 0.000000 5 C 2.424417 2.799737 2.423443 1.434039 0.000000 6 C 1.390943 2.413946 2.778221 2.467165 1.395217 7 H 2.156817 3.403297 3.860671 3.433011 2.131937 8 N 3.738352 4.265244 3.794204 2.529959 1.467112 9 O 4.752030 5.016211 4.235499 2.815094 2.333898 10 O 4.120539 4.963760 4.763975 3.641120 2.342976 11 C 4.275642 3.748754 2.466460 1.419327 2.528150 12 C 5.206536 4.334166 2.952946 2.545353 3.878285 13 C 5.969454 5.001442 3.691012 3.501864 4.812846 14 O 6.960671 5.862760 4.601106 4.616245 5.978900 15 H 5.857953 5.018756 3.809668 3.528332 4.670558 16 H 5.700825 4.760534 3.437198 3.198096 4.511019 17 H 4.915656 4.624607 3.441642 2.160668 2.766080 18 H 3.394826 2.138319 1.085072 2.160195 3.405708 19 H 2.164441 1.086250 2.141167 3.447367 3.885982 20 H 1.085385 2.169151 3.398852 3.942974 3.403413 6 7 8 9 10 6 C 0.000000 7 H 1.082604 0.000000 8 N 2.443733 2.601285 0.000000 9 O 3.567373 3.837368 1.241920 0.000000 10 O 2.730908 2.367062 1.239748 2.162861 0.000000 11 C 3.791368 4.656306 3.008969 2.659993 4.236916 12 C 5.011542 5.964759 4.468182 4.026561 5.695312 13 C 5.879202 6.839813 5.399334 4.910639 6.636239 14 O 6.996926 7.990010 6.603456 6.085679 7.842510 15 H 5.701083 6.599984 5.185781 4.725729 6.387651 16 H 5.586102 6.545457 5.112506 4.673794 6.294161 17 H 4.151948 4.834973 2.672326 1.918001 3.859253 18 H 3.863293 4.945731 4.677468 4.916144 5.730538 19 H 3.400508 4.307077 5.351377 6.084802 6.024879 20 H 2.147583 2.485355 4.591153 5.689818 4.753685 11 12 13 14 15 11 C 0.000000 12 C 1.459422 0.000000 13 C 2.556607 1.440413 0.000000 14 O 3.683542 2.346541 1.234041 0.000000 15 H 2.755244 2.175045 1.107569 2.038097 0.000000 16 H 2.223460 1.090992 2.150063 2.575121 3.113618 17 H 1.085278 2.179299 3.143193 4.253956 3.224950 18 H 2.652873 2.551237 3.104576 3.809386 3.417992 19 H 4.607239 4.942496 5.469581 6.165505 5.539271 20 H 5.360993 6.264993 6.987816 7.943541 6.850374 16 17 18 19 20 16 H 0.000000 17 H 2.839281 0.000000 18 H 2.903904 3.732424 0.000000 19 H 5.267628 5.560299 2.459746 0.000000 20 H 6.728804 5.985787 4.295833 2.505019 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920123 2.291736 -0.131491 2 6 0 0.567271 2.619961 0.047752 3 6 0 -0.372659 1.616876 0.192002 4 6 0 -0.030995 0.226349 0.174043 5 6 0 1.360158 -0.064366 -0.017391 6 6 0 2.302214 0.954640 -0.161563 7 1 0 3.338748 0.676250 -0.303434 8 7 0 1.850308 -1.445644 -0.082530 9 8 0 1.028297 -2.374547 -0.020862 10 8 0 3.070558 -1.664560 -0.076128 11 6 0 -1.043340 -0.750556 0.361929 12 6 0 -2.453820 -0.442623 0.575564 13 6 0 -3.421135 -0.349947 -0.487686 14 8 0 -4.612836 -0.106056 -0.279786 15 1 0 -3.041661 -0.496516 -1.517844 16 1 0 -2.849199 -0.317443 1.584656 17 1 0 -0.762164 -1.798756 0.355220 18 1 0 -1.417265 1.875646 0.330630 19 1 0 0.255794 3.660286 0.073168 20 1 0 2.668539 3.068925 -0.249432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343039 0.5195870 0.3745770 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 717.6149462999 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= 4.06D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.003487 -0.000793 0.005078 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0435 S= 1.0144 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. 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(UB3LYP) = -627.388492859 A.U. after 21 cycles NFock= 21 Conv=0.50D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0425 S= 1.0141 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0425, after 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150710 0.000336996 0.000222177 2 6 0.001719773 -0.000254766 -0.000312370 3 6 0.000639022 0.000672058 0.000721557 4 6 0.004064079 -0.000513964 0.002891754 5 6 0.000316233 -0.003653870 -0.003503655 6 6 0.003921174 -0.000399877 -0.003420227 7 1 0.000605835 0.000182494 -0.000718884 8 7 0.010751307 0.018758184 -0.005657815 9 8 -0.004496704 -0.005960859 -0.006081981 10 8 -0.010207509 -0.008015804 0.007742482 11 6 -0.004208808 0.000015324 0.004070304 12 6 -0.001462301 -0.002739358 0.000820041 13 6 -0.000469026 0.001534834 -0.001448243 14 8 0.000454285 -0.000757915 0.002563654 15 1 0.000077135 0.000226643 -0.000094818 16 1 0.000155929 0.000594158 -0.000124267 17 1 -0.002220421 -0.000010012 0.001819251 18 1 0.000150200 0.000071482 0.000467193 19 1 0.000224132 -0.000183520 0.000016796 20 1 0.000136375 0.000097771 0.000027052 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758184 RMS 0.004020766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025584563 RMS 0.005599292 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.17D-04 DEPred=-4.13D-03 R= 7.69D-02 Trust test= 7.69D-02 RLast= 3.42D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.01196 0.01198 0.01680 0.01851 Eigenvalues --- 0.01893 0.01932 0.01997 0.02002 0.02072 Eigenvalues --- 0.02082 0.02121 0.02145 0.02164 0.02210 Eigenvalues --- 0.02738 0.08175 0.15322 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.21406 Eigenvalues --- 0.21977 0.22001 0.22010 0.22388 0.23472 Eigenvalues --- 0.24425 0.24995 0.30695 0.32291 0.35026 Eigenvalues --- 0.35094 0.35315 0.35334 0.35399 0.35407 Eigenvalues --- 0.36111 0.36557 0.38583 0.40207 0.43107 Eigenvalues --- 0.44545 0.45387 0.46890 0.47692 0.49311 Eigenvalues --- 0.64143 0.67733 0.83703 0.96200 RFO step: Lambda=-2.20500978D-03 EMin= 9.88387356D-03 Quartic linear search produced a step of -0.48751. Iteration 1 RMS(Cart)= 0.04472157 RMS(Int)= 0.00146241 Iteration 2 RMS(Cart)= 0.00171643 RMS(Int)= 0.00038048 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00038047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65240 -0.00140 -0.00112 0.00044 -0.00068 2.65173 R2 2.62850 -0.00106 -0.00061 0.00002 -0.00060 2.62790 R3 2.05108 -0.00013 0.00005 -0.00021 -0.00016 2.05092 R4 2.61196 -0.00184 -0.00270 0.00159 -0.00109 2.61087 R5 2.05272 -0.00017 0.00017 -0.00037 -0.00020 2.05252 R6 2.70609 -0.00078 0.00075 -0.00079 -0.00004 2.70605 R7 2.05049 0.00046 0.00035 0.00013 0.00048 2.05097 R8 2.70994 0.01273 0.00779 0.00163 0.00941 2.71935 R9 2.68214 -0.00285 -0.00727 0.00419 -0.00308 2.67906 R10 2.63658 -0.00211 0.00463 -0.00829 -0.00367 2.63290 R11 2.77244 -0.00055 0.00003 0.00059 0.00062 2.77306 R12 2.04583 0.00072 -0.00256 0.00400 0.00144 2.04726 R13 2.34689 -0.00597 -0.01855 0.01905 0.00049 2.34738 R14 2.34278 -0.00834 -0.01849 0.01689 -0.00160 2.34118 R15 2.75791 0.00172 0.01703 -0.01258 0.00445 2.76235 R16 2.05088 -0.00284 0.00015 -0.00264 -0.00248 2.04840 R17 2.72199 -0.00041 0.00035 -0.00108 -0.00073 2.72125 R18 2.06168 0.00041 0.00236 -0.00196 0.00039 2.06207 R19 2.33200 0.00265 0.00057 0.00096 0.00153 2.33353 R20 2.09300 -0.00013 -0.00115 0.00094 -0.00022 2.09278 A1 2.08555 0.00002 0.00092 -0.00215 -0.00123 2.08432 A2 2.10720 0.00004 -0.00178 0.00285 0.00106 2.10826 A3 2.09043 -0.00006 0.00086 -0.00069 0.00017 2.09060 A4 2.09332 0.00108 -0.00017 0.00136 0.00122 2.09453 A5 2.09824 -0.00038 0.00023 -0.00048 -0.00026 2.09798 A6 2.09163 -0.00070 -0.00006 -0.00089 -0.00096 2.09067 A7 2.14259 0.00198 -0.00020 0.00250 0.00232 2.14491 A8 2.08855 -0.00086 -0.00082 0.00023 -0.00060 2.08795 A9 2.05203 -0.00112 0.00099 -0.00270 -0.00171 2.05031 A10 2.01527 -0.00307 0.00455 -0.00929 -0.00474 2.01054 A11 2.09038 -0.01459 -0.01460 -0.00242 -0.01702 2.07336 A12 2.17738 0.01765 0.01008 0.01165 0.02173 2.19911 A13 2.11852 -0.00187 -0.00967 0.01066 0.00098 2.11950 A14 2.11869 0.02558 0.01032 0.02258 0.03292 2.15161 A15 2.04593 -0.02372 -0.00071 -0.03318 -0.03388 2.01205 A16 2.11107 0.00186 0.00453 -0.00304 0.00148 2.11255 A17 2.10952 -0.00029 -0.00021 0.00113 0.00092 2.11044 A18 2.06258 -0.00157 -0.00433 0.00193 -0.00239 2.06019 A19 2.07243 0.01311 -0.01627 0.02863 0.01444 2.08688 A20 2.08847 -0.01819 -0.01412 -0.01895 -0.03099 2.05748 A21 2.11665 0.00641 0.02758 -0.00800 0.02166 2.13831 A22 2.16940 -0.00250 -0.00311 -0.00036 -0.00347 2.16593 A23 2.07050 0.00164 -0.00552 0.00857 0.00305 2.07355 A24 2.04327 0.00086 0.00863 -0.00822 0.00041 2.04367 A25 2.15862 0.00163 0.00332 -0.00010 0.00322 2.16185 A26 2.10581 -0.00127 0.00397 -0.00732 -0.00334 2.10247 A27 2.01749 -0.00037 -0.00703 0.00697 -0.00005 2.01745 A28 2.13752 0.00102 -0.00220 0.00391 0.00172 2.13924 A29 2.03528 -0.00072 -0.00156 0.00069 -0.00085 2.03443 A30 2.11030 -0.00030 0.00380 -0.00462 -0.00082 2.10949 D1 -0.00051 0.00012 -0.00067 0.00224 0.00158 0.00107 D2 3.14151 0.00010 0.00036 0.00041 0.00078 -3.14090 D3 3.13795 0.00011 -0.00202 0.00388 0.00185 3.13980 D4 -0.00321 0.00009 -0.00099 0.00205 0.00106 -0.00216 D5 0.00103 -0.00009 -0.00185 0.00122 -0.00065 0.00039 D6 3.13628 0.00011 -0.00295 0.00476 0.00180 3.13808 D7 -3.13746 -0.00009 -0.00051 -0.00041 -0.00092 -3.13838 D8 -0.00221 0.00012 -0.00160 0.00313 0.00153 -0.00069 D9 0.00524 -0.00015 0.00334 -0.00656 -0.00321 0.00203 D10 3.14127 -0.00001 -0.00008 -0.00090 -0.00097 3.14030 D11 -3.13678 -0.00013 0.00231 -0.00474 -0.00242 -3.13919 D12 -0.00075 0.00001 -0.00111 0.00093 -0.00018 -0.00093 D13 -0.00981 0.00019 -0.00333 0.00703 0.00368 -0.00613 D14 3.11379 0.00030 -0.00135 0.00366 0.00234 3.11613 D15 3.13724 0.00006 0.00003 0.00147 0.00148 3.13873 D16 -0.02235 0.00016 0.00202 -0.00191 0.00014 -0.02220 D17 0.01018 -0.00019 0.00070 -0.00338 -0.00269 0.00749 D18 -3.12115 -0.00009 0.00595 -0.01068 -0.00479 -3.12595 D19 -3.11240 0.00009 -0.00117 0.00037 -0.00075 -3.11315 D20 0.03945 0.00019 0.00407 -0.00693 -0.00286 0.03660 D21 0.00331 0.00002 0.04196 -0.04628 -0.00432 -0.00101 D22 -3.13060 0.00019 0.04225 -0.04559 -0.00333 -3.13393 D23 3.12513 -0.00013 0.04407 -0.05023 -0.00617 3.11896 D24 -0.00878 0.00004 0.04436 -0.04954 -0.00518 -0.01397 D25 -0.00621 0.00014 0.00182 -0.00056 0.00129 -0.00492 D26 3.14156 -0.00007 0.00287 -0.00401 -0.00110 3.14047 D27 3.12553 0.00032 -0.00308 0.00675 0.00360 3.12913 D28 -0.00988 0.00011 -0.00203 0.00330 0.00121 -0.00867 D29 0.04863 0.00688 0.06067 0.01280 0.07353 0.12216 D30 -2.98055 -0.00680 -0.06931 -0.00337 -0.07269 -3.05324 D31 -3.08311 0.00686 0.06581 0.00556 0.07137 -3.01174 D32 0.17090 -0.00682 -0.06417 -0.01061 -0.07485 0.09605 D33 1.60645 0.00015 -0.00249 0.00452 0.00204 1.60849 D34 -1.59142 -0.00001 0.00386 -0.00538 -0.00154 -1.59296 D35 -1.54272 -0.00001 -0.00284 0.00391 0.00108 -1.54164 D36 1.54260 -0.00018 0.00351 -0.00599 -0.00250 1.54010 D37 3.12383 -0.00028 -0.00129 -0.00424 -0.00551 3.11831 D38 -0.03109 -0.00000 0.00603 -0.00622 -0.00017 -0.03127 D39 0.03591 -0.00009 -0.00758 0.00562 -0.00199 0.03392 D40 -3.11901 0.00019 -0.00026 0.00363 0.00335 -3.11565 Item Value Threshold Converged? Maximum Force 0.025585 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.222172 0.001800 NO RMS Displacement 0.044556 0.001200 NO Predicted change in Energy=-2.629482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023188 0.009283 0.037791 2 6 0 0.106270 -0.165300 1.427640 3 6 0 1.341465 -0.233576 2.042853 4 6 0 2.575348 -0.131146 1.323403 5 6 0 2.442567 0.041636 -0.099020 6 6 0 1.191848 0.110908 -0.709032 7 1 0 1.155990 0.242798 -1.783739 8 7 0 3.589829 0.146941 -1.007912 9 8 0 4.737137 -0.043271 -0.571431 10 8 0 3.363131 0.389733 -2.201451 11 6 0 3.793689 -0.181481 2.046574 12 6 0 3.879515 -0.331789 3.498066 13 6 0 3.996417 -1.601214 4.167817 14 8 0 4.091409 -1.699020 5.395119 15 1 0 3.989696 -2.502880 3.524850 16 1 0 3.913273 0.546903 4.144192 17 1 0 4.727636 -0.096726 1.502939 18 1 0 1.398586 -0.367500 3.118368 19 1 0 -0.798379 -0.246824 2.023185 20 1 0 -0.940320 0.062972 -0.458849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403233 0.000000 3 C 2.411868 1.381613 0.000000 4 C 2.861125 2.471513 1.431979 0.000000 5 C 2.423460 2.798535 2.424002 1.439018 0.000000 6 C 1.390625 2.412496 2.777395 2.470516 1.393273 7 H 2.157716 3.403147 3.860588 3.436385 2.129325 8 N 3.719324 4.261994 3.808818 2.557642 1.467441 9 O 4.753444 5.045404 4.289672 2.876013 2.344234 10 O 4.039080 4.907699 4.742337 3.649180 2.321385 11 C 4.276480 3.739037 2.452780 1.417698 2.545366 12 C 5.192407 4.307175 2.927283 2.543672 3.891438 13 C 5.952930 4.970278 3.665335 3.503032 4.829007 14 O 6.940439 5.828766 4.576834 4.619041 5.994508 15 H 5.848395 4.994353 3.789351 3.531553 4.690480 16 H 5.681930 4.730767 3.411593 3.194784 4.519195 17 H 4.928461 4.622488 3.431674 2.160038 2.794094 18 H 3.394649 2.137644 1.085325 2.159289 3.407180 19 H 2.163875 1.086145 2.139976 3.447479 3.884674 20 H 1.085302 2.169401 3.398970 3.946394 3.402037 6 7 8 9 10 6 C 0.000000 7 H 1.083364 0.000000 8 N 2.416803 2.556299 0.000000 9 O 3.551307 3.791588 1.242181 0.000000 10 O 2.649439 2.251121 1.238901 2.175397 0.000000 11 C 3.801109 4.669986 3.078848 2.786242 4.307828 12 C 5.011906 5.970360 4.540588 4.168880 5.768166 13 C 5.880529 6.847586 5.478096 5.043444 6.703171 14 O 6.995995 7.995208 6.682661 6.225608 7.912089 15 H 5.708379 6.614359 5.265679 4.836100 6.445953 16 H 5.581221 6.544880 5.177718 4.823294 6.371385 17 H 4.175850 4.865613 2.767373 2.075081 3.977565 18 H 3.862719 4.945904 4.700253 4.986548 5.721303 19 H 3.399115 4.307198 5.347800 6.116814 5.964136 20 H 2.147331 2.486400 4.564074 5.679567 4.654366 11 12 13 14 15 11 C 0.000000 12 C 1.461775 0.000000 13 C 2.560549 1.440026 0.000000 14 O 3.688403 2.347985 1.234852 0.000000 15 H 2.759096 2.174050 1.107454 2.038245 0.000000 16 H 2.223701 1.091200 2.149855 2.576960 3.112973 17 H 1.083964 2.180618 3.146385 4.256900 3.228352 18 H 2.630564 2.510071 3.061392 3.769329 3.382148 19 H 4.592593 4.905628 5.424380 6.114642 5.501858 20 H 5.361693 6.248505 6.967563 7.917819 6.838019 16 17 18 19 20 16 H 0.000000 17 H 2.837898 0.000000 18 H 2.865676 3.710189 0.000000 19 H 5.227651 5.552480 2.457772 0.000000 20 H 6.706679 5.999987 4.295610 2.505317 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858380 2.304510 -0.131700 2 6 0 0.497150 2.602779 0.033078 3 6 0 -0.420802 1.581192 0.183337 4 6 0 -0.051627 0.197619 0.182816 5 6 0 1.352726 -0.061623 0.005728 6 6 0 2.270182 0.976307 -0.143222 7 1 0 3.314480 0.718376 -0.272026 8 7 0 1.922301 -1.413179 -0.041853 9 8 0 1.164688 -2.397455 -0.057233 10 8 0 3.155055 -1.520660 -0.102183 11 6 0 -1.061463 -0.778663 0.375093 12 6 0 -2.475017 -0.466560 0.578178 13 6 0 -3.440078 -0.385672 -0.487556 14 8 0 -4.634110 -0.143632 -0.286152 15 1 0 -3.058069 -0.544945 -1.514763 16 1 0 -2.872736 -0.332237 1.585400 17 1 0 -0.781135 -1.825729 0.381924 18 1 0 -1.471983 1.818894 0.311577 19 1 0 0.161415 3.635681 0.043357 20 1 0 2.590153 3.096853 -0.252461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553114 0.5100751 0.3715529 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.3239117659 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999945 -0.000765 0.000341 -0.010501 Ang= -1.21 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0426 S= 1.0141 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. 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(UB3LYP) = -627.390851146 A.U. after 20 cycles NFock= 20 Conv=0.95D-08 -V/T= 2.0092 = 0.0000 = 0.0000 = 1.0000 = 2.0433 S= 1.0144 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0433, after 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536235 -0.000125907 0.000845633 2 6 0.000632434 -0.000044112 -0.000350657 3 6 0.000024843 0.000198948 0.000202195 4 6 0.002327644 0.000545059 0.001024119 5 6 0.000894758 0.000442162 -0.000236314 6 6 0.000113915 0.000303339 -0.001984868 7 1 0.000159227 -0.000011172 0.000798124 8 7 0.007329310 -0.003122351 -0.006729515 9 8 -0.008315366 0.002255757 -0.000185459 10 8 0.000116864 -0.000060830 0.008001130 11 6 -0.002665534 0.000063563 -0.001144974 12 6 -0.000297310 -0.001876503 0.000357181 13 6 -0.000027247 0.000699481 -0.000903075 14 8 0.000149461 -0.000222490 0.001327267 15 1 -0.000067764 0.000197475 -0.000061493 16 1 0.000043542 0.000492493 -0.000132058 17 1 0.000070471 0.000329770 -0.001274652 18 1 -0.000048566 0.000065986 0.000231231 19 1 0.000100768 -0.000092903 0.000104915 20 1 -0.000005215 -0.000037766 0.000111272 ------------------------------------------------------------------- Cartesian Forces: Max 0.008315366 RMS 0.002155045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008090685 RMS 0.001454763 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 4 5 6 DE= -2.36D-03 DEPred=-2.63D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 7.1352D-01 4.8856D-01 Trust test= 8.97D-01 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01186 0.01197 0.01208 0.01678 0.01844 Eigenvalues --- 0.01892 0.01932 0.01998 0.02000 0.02070 Eigenvalues --- 0.02083 0.02121 0.02145 0.02164 0.02209 Eigenvalues --- 0.02738 0.10266 0.15306 0.15985 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16041 0.21513 Eigenvalues --- 0.21881 0.22001 0.22014 0.22323 0.23665 Eigenvalues --- 0.24631 0.24996 0.31788 0.32300 0.34991 Eigenvalues --- 0.35148 0.35315 0.35334 0.35404 0.35497 Eigenvalues --- 0.36500 0.36695 0.38461 0.40643 0.43183 Eigenvalues --- 0.44553 0.45379 0.46804 0.47625 0.52314 Eigenvalues --- 0.65916 0.78082 0.84829 0.95719 RFO step: Lambda=-3.54131109D-04 EMin= 1.18559175D-02 Quartic linear search produced a step of -0.10015. Iteration 1 RMS(Cart)= 0.01166508 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00009783 RMS(Int)= 0.00003405 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65173 0.00015 0.00007 -0.00018 -0.00011 2.65161 R2 2.62790 0.00100 0.00006 0.00167 0.00173 2.62963 R3 2.05092 -0.00005 0.00002 -0.00014 -0.00012 2.05080 R4 2.61087 -0.00042 0.00011 -0.00143 -0.00132 2.60955 R5 2.05252 -0.00002 0.00002 -0.00004 -0.00002 2.05249 R6 2.70605 -0.00054 0.00000 -0.00004 -0.00003 2.70602 R7 2.05097 0.00022 -0.00005 0.00053 0.00048 2.05145 R8 2.71935 -0.00078 -0.00094 0.00177 0.00083 2.72018 R9 2.67906 -0.00332 0.00031 -0.00864 -0.00833 2.67073 R10 2.63290 0.00022 0.00037 -0.00037 0.00000 2.63291 R11 2.77306 -0.00142 -0.00006 0.00190 0.00184 2.77490 R12 2.04726 -0.00080 -0.00014 -0.00157 -0.00171 2.04555 R13 2.34738 -0.00809 -0.00005 -0.01276 -0.01281 2.33457 R14 2.34118 -0.00774 0.00016 -0.01274 -0.01258 2.32860 R15 2.76235 0.00065 -0.00045 0.00439 0.00394 2.76630 R16 2.04840 0.00073 0.00025 0.00048 0.00073 2.04913 R17 2.72125 -0.00042 0.00007 -0.00223 -0.00216 2.71909 R18 2.06207 0.00032 -0.00004 0.00076 0.00072 2.06279 R19 2.33353 0.00135 -0.00015 0.00188 0.00173 2.33526 R20 2.09278 -0.00013 0.00002 -0.00047 -0.00045 2.09234 A1 2.08432 0.00013 0.00012 0.00038 0.00050 2.08483 A2 2.10826 -0.00017 -0.00011 -0.00061 -0.00071 2.10755 A3 2.09060 0.00004 -0.00002 0.00023 0.00021 2.09081 A4 2.09453 0.00042 -0.00012 0.00137 0.00124 2.09578 A5 2.09798 -0.00005 0.00003 0.00007 0.00009 2.09808 A6 2.09067 -0.00036 0.00010 -0.00144 -0.00134 2.08933 A7 2.14491 -0.00061 -0.00023 -0.00112 -0.00136 2.14356 A8 2.08795 0.00024 0.00006 0.00057 0.00062 2.08858 A9 2.05031 0.00036 0.00017 0.00057 0.00074 2.05105 A10 2.01054 0.00067 0.00047 0.00046 0.00093 2.01146 A11 2.07336 0.00071 0.00170 -0.00349 -0.00179 2.07157 A12 2.19911 -0.00137 -0.00218 0.00309 0.00092 2.20002 A13 2.11950 0.00043 -0.00010 0.00055 0.00045 2.11995 A14 2.15161 -0.00228 -0.00330 0.00166 -0.00164 2.14997 A15 2.01205 0.00185 0.00339 -0.00218 0.00121 2.01326 A16 2.11255 -0.00104 -0.00015 -0.00161 -0.00176 2.11079 A17 2.11044 0.00066 -0.00009 0.00148 0.00138 2.11182 A18 2.06019 0.00038 0.00024 0.00014 0.00038 2.06057 A19 2.08688 -0.00289 -0.00145 -0.00512 -0.00638 2.08049 A20 2.05748 -0.00017 0.00310 -0.00554 -0.00225 2.05523 A21 2.13831 0.00314 -0.00217 0.01114 0.00915 2.14746 A22 2.16593 0.00047 0.00035 -0.00017 0.00017 2.16611 A23 2.07355 -0.00135 -0.00031 -0.00368 -0.00399 2.06956 A24 2.04367 0.00088 -0.00004 0.00382 0.00378 2.04745 A25 2.16185 0.00101 -0.00032 0.00463 0.00430 2.16615 A26 2.10247 -0.00091 0.00033 -0.00524 -0.00491 2.09756 A27 2.01745 -0.00010 0.00000 0.00039 0.00039 2.01784 A28 2.13924 0.00030 -0.00017 0.00085 0.00068 2.13992 A29 2.03443 -0.00033 0.00009 -0.00079 -0.00070 2.03373 A30 2.10949 0.00003 0.00008 -0.00003 0.00005 2.10953 D1 0.00107 0.00001 -0.00016 0.00060 0.00044 0.00151 D2 -3.14090 0.00000 -0.00008 0.00046 0.00038 -3.14051 D3 3.13980 0.00003 -0.00019 0.00166 0.00148 3.14128 D4 -0.00216 0.00003 -0.00011 0.00152 0.00142 -0.00074 D5 0.00039 0.00007 0.00006 0.00154 0.00161 0.00200 D6 3.13808 0.00007 -0.00018 0.00333 0.00316 3.14124 D7 -3.13838 0.00005 0.00009 0.00049 0.00059 -3.13779 D8 -0.00069 0.00005 -0.00015 0.00229 0.00213 0.00145 D9 0.00203 -0.00010 0.00032 -0.00434 -0.00402 -0.00199 D10 3.14030 -0.00003 0.00010 -0.00039 -0.00030 3.14000 D11 -3.13919 -0.00010 0.00024 -0.00420 -0.00396 3.14003 D12 -0.00093 -0.00002 0.00002 -0.00026 -0.00024 -0.00117 D13 -0.00613 0.00010 -0.00037 0.00555 0.00518 -0.00094 D14 3.11613 0.00018 -0.00023 0.00874 0.00850 3.12463 D15 3.13873 0.00002 -0.00015 0.00169 0.00154 3.14027 D16 -0.02220 0.00010 -0.00001 0.00487 0.00485 -0.01735 D17 0.00749 -0.00001 0.00027 -0.00331 -0.00304 0.00445 D18 -3.12595 -0.00013 0.00048 -0.00764 -0.00715 -3.13310 D19 -3.11315 -0.00012 0.00008 -0.00667 -0.00660 -3.11976 D20 0.03660 -0.00025 0.00029 -0.01100 -0.01071 0.02588 D21 -0.00101 -0.00007 0.00043 -0.01192 -0.01149 -0.01249 D22 -3.13393 0.00004 0.00033 -0.00752 -0.00719 -3.14112 D23 3.11896 0.00005 0.00062 -0.00841 -0.00778 3.11117 D24 -0.01397 0.00016 0.00052 -0.00400 -0.00349 -0.01745 D25 -0.00492 -0.00007 -0.00013 -0.00006 -0.00019 -0.00511 D26 3.14047 -0.00007 0.00011 -0.00180 -0.00169 3.13877 D27 3.12913 0.00002 -0.00036 0.00396 0.00360 3.13274 D28 -0.00867 0.00003 -0.00012 0.00221 0.00210 -0.00657 D29 0.12216 -0.00142 -0.00736 -0.00554 -0.01291 0.10925 D30 -3.05324 0.00151 0.00728 0.00988 0.01716 -3.03607 D31 -3.01174 -0.00153 -0.00715 -0.00963 -0.01678 -3.02852 D32 0.09605 0.00140 0.00750 0.00579 0.01329 0.10934 D33 1.60849 0.00009 -0.00020 0.00410 0.00389 1.61239 D34 -1.59296 0.00002 0.00015 -0.00053 -0.00037 -1.59333 D35 -1.54164 -0.00003 -0.00011 -0.00027 -0.00039 -1.54202 D36 1.54010 -0.00010 0.00025 -0.00490 -0.00466 1.53544 D37 3.11831 -0.00009 0.00055 -0.00738 -0.00683 3.11148 D38 -0.03127 -0.00010 0.00002 -0.00305 -0.00304 -0.03430 D39 0.03392 0.00001 0.00020 -0.00277 -0.00257 0.03136 D40 -3.11565 -0.00000 -0.00034 0.00156 0.00123 -3.11442 Item Value Threshold Converged? Maximum Force 0.008091 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.040554 0.001800 NO RMS Displacement 0.011654 0.001200 NO Predicted change in Energy=-2.027335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024426 0.006454 0.038497 2 6 0 0.110336 -0.167901 1.428143 3 6 0 1.345377 -0.234586 2.042272 4 6 0 2.577719 -0.135285 1.319784 5 6 0 2.443141 0.039109 -0.102718 6 6 0 1.191944 0.109245 -0.711652 7 1 0 1.154860 0.243801 -1.785074 8 7 0 3.591551 0.150126 -1.011050 9 8 0 4.730945 -0.023183 -0.566123 10 8 0 3.364608 0.410870 -2.193816 11 6 0 3.792724 -0.194019 2.039299 12 6 0 3.879443 -0.336458 3.493632 13 6 0 3.988550 -1.598693 4.175717 14 8 0 4.091302 -1.685122 5.404168 15 1 0 3.972182 -2.506323 3.541786 16 1 0 3.923779 0.549249 4.130113 17 1 0 4.724792 -0.118186 1.490375 18 1 0 1.404028 -0.368111 3.118012 19 1 0 -0.793022 -0.250586 2.025463 20 1 0 -0.940390 0.060045 -0.455467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403174 0.000000 3 C 2.412080 1.380916 0.000000 4 C 2.860261 2.469977 1.431962 0.000000 5 C 2.423054 2.797922 2.425072 1.439456 0.000000 6 C 1.391541 2.413588 2.779543 2.471214 1.393275 7 H 2.158617 3.403718 3.861830 3.436332 2.128824 8 N 3.721098 4.262589 3.809997 2.557753 1.468414 9 O 4.745289 5.034687 4.279075 2.864541 2.335096 10 O 4.037771 4.903454 4.736914 3.641822 2.315168 11 C 4.271238 3.732851 2.447685 1.413291 2.542432 12 C 5.188131 4.301259 2.922040 2.541766 3.890725 13 C 5.950409 4.963555 3.660429 3.505476 4.834841 14 O 6.941998 5.827420 4.576734 4.623323 6.001266 15 H 5.845670 4.984933 3.782781 3.536049 4.701020 16 H 5.678108 4.728350 3.409052 3.190363 4.513246 17 H 4.921070 4.615144 3.426162 2.153907 2.787224 18 H 3.395146 2.137611 1.085581 2.159950 3.408619 19 H 2.163868 1.086132 2.138525 3.445746 3.884048 20 H 1.085238 2.168864 3.398564 3.945472 3.401933 6 7 8 9 10 6 C 0.000000 7 H 1.082458 0.000000 8 N 2.418559 2.558388 0.000000 9 O 3.544467 3.787546 1.235400 0.000000 10 O 2.647312 2.253435 1.232244 2.169023 0.000000 11 C 3.797862 4.666459 3.076286 2.774467 4.297492 12 C 5.010560 5.968651 4.540022 4.159904 5.759394 13 C 5.884253 6.852417 5.488035 5.051577 6.708100 14 O 7.002091 8.001789 6.691256 6.230213 7.915215 15 H 5.715125 6.623890 5.284875 4.859693 6.463458 16 H 5.576667 6.538322 5.167324 4.799357 6.350110 17 H 4.169132 4.858396 2.759231 2.058701 3.962735 18 H 3.865123 4.947401 4.701381 4.975963 5.715436 19 H 3.400200 4.307999 5.348407 6.105918 5.960347 20 H 2.148231 2.488311 4.566758 5.673024 4.655958 11 12 13 14 15 11 C 0.000000 12 C 1.463862 0.000000 13 C 2.564321 1.438882 0.000000 14 O 3.692544 2.348175 1.235766 0.000000 15 H 2.763407 2.172379 1.107217 2.038879 0.000000 16 H 2.222865 1.091582 2.149402 2.577536 3.112072 17 H 1.084351 2.185245 3.153572 4.263141 3.236958 18 H 2.626747 2.503952 3.051693 3.765962 3.368524 19 H 4.586116 4.898451 5.413355 6.109841 5.485868 20 H 5.356377 6.243667 6.963743 7.918260 6.833566 16 17 18 19 20 16 H 0.000000 17 H 2.838188 0.000000 18 H 2.866190 3.706635 0.000000 19 H 5.226614 5.545279 2.456522 0.000000 20 H 6.702760 5.992691 4.295272 2.504640 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853478 2.306364 -0.128851 2 6 0 0.491447 2.599316 0.038323 3 6 0 -0.423576 1.575706 0.186260 4 6 0 -0.050037 0.193361 0.176012 5 6 0 1.355496 -0.061548 -0.001567 6 6 0 2.270773 0.978974 -0.145781 7 1 0 3.315115 0.724488 -0.273468 8 7 0 1.927453 -1.413149 -0.049295 9 8 0 1.169507 -2.388716 -0.050239 10 8 0 3.154710 -1.515801 -0.090871 11 6 0 -1.056179 -0.782736 0.355737 12 6 0 -2.470994 -0.473597 0.569338 13 6 0 -3.444537 -0.378945 -0.485951 14 8 0 -4.639110 -0.146675 -0.271091 15 1 0 -3.070306 -0.521703 -1.518183 16 1 0 -2.860332 -0.356804 1.582416 17 1 0 -0.771168 -1.828933 0.348100 18 1 0 -1.475515 1.810029 0.316652 19 1 0 0.152029 3.630956 0.052402 20 1 0 2.581916 3.102172 -0.246357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603552 0.5098381 0.3715854 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.9449287126 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000686 -0.000172 -0.000587 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0432 S= 1.0143 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. 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(UB3LYP) = -627.391052658 A.U. after 18 cycles NFock= 18 Conv=0.67D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0436, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218481 -0.000061637 0.000335922 2 6 0.000062727 0.000027517 -0.000207983 3 6 -0.000143091 0.000069112 0.000033824 4 6 0.000087605 0.000335592 0.000003420 5 6 -0.000248760 -0.000360001 -0.000048515 6 6 0.000143680 0.000014171 -0.000484876 7 1 0.000008871 0.000010554 0.000153364 8 7 0.000280890 0.000499153 0.000233099 9 8 0.000334828 -0.000314394 0.000625078 10 8 -0.000404713 0.000024182 -0.000676453 11 6 0.000052458 -0.000221697 0.000901411 12 6 -0.000076624 -0.000797038 -0.000627474 13 6 0.000383641 0.000349056 -0.000257988 14 8 -0.000080232 -0.000085900 0.000374415 15 1 -0.000161913 0.000002877 -0.000021340 16 1 0.000005461 0.000229901 -0.000137963 17 1 0.000083550 0.000244312 -0.000267551 18 1 -0.000052298 0.000081992 0.000013361 19 1 -0.000022574 -0.000012977 0.000009595 20 1 -0.000035023 -0.000034777 0.000046654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901411 RMS 0.000290956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728858 RMS 0.000235077 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.02D-04 DEPred=-2.03D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 8.2166D-01 1.4536D-01 Trust test= 9.94D-01 RLast= 4.85D-02 DXMaxT set to 4.89D-01 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01179 0.01200 0.01301 0.01666 0.01809 Eigenvalues --- 0.01891 0.01932 0.01988 0.02001 0.02064 Eigenvalues --- 0.02084 0.02121 0.02144 0.02165 0.02207 Eigenvalues --- 0.02738 0.10458 0.15090 0.15800 0.15997 Eigenvalues --- 0.16000 0.16001 0.16007 0.16016 0.21263 Eigenvalues --- 0.21555 0.22001 0.22017 0.22306 0.23542 Eigenvalues --- 0.24669 0.24997 0.31263 0.32283 0.34950 Eigenvalues --- 0.35119 0.35315 0.35334 0.35404 0.35443 Eigenvalues --- 0.36441 0.36913 0.38498 0.40489 0.43176 Eigenvalues --- 0.44519 0.44887 0.46559 0.47588 0.53948 Eigenvalues --- 0.65914 0.79047 0.86929 0.95430 RFO step: Lambda=-2.48203303D-05 EMin= 1.17884824D-02 Quartic linear search produced a step of -0.02301. Iteration 1 RMS(Cart)= 0.00517723 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00002265 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65161 -0.00010 0.00000 -0.00029 -0.00029 2.65133 R2 2.62963 0.00035 -0.00004 0.00079 0.00075 2.63039 R3 2.05080 0.00001 0.00000 0.00001 0.00001 2.05081 R4 2.60955 0.00003 0.00003 -0.00008 -0.00005 2.60950 R5 2.05249 0.00002 0.00000 0.00005 0.00005 2.05255 R6 2.70602 0.00012 0.00000 0.00015 0.00015 2.70617 R7 2.05145 0.00000 -0.00001 0.00005 0.00004 2.05149 R8 2.72018 -0.00010 -0.00002 0.00030 0.00028 2.72046 R9 2.67073 0.00017 0.00019 -0.00010 0.00009 2.67082 R10 2.63291 0.00009 -0.00000 0.00009 0.00009 2.63299 R11 2.77490 0.00007 -0.00004 0.00020 0.00016 2.77506 R12 2.04555 -0.00015 0.00004 -0.00046 -0.00042 2.04513 R13 2.33457 0.00058 0.00029 0.00005 0.00035 2.33491 R14 2.32860 0.00073 0.00029 0.00021 0.00050 2.32910 R15 2.76630 -0.00063 -0.00009 -0.00138 -0.00147 2.76483 R16 2.04913 0.00022 -0.00002 0.00049 0.00047 2.04960 R17 2.71909 -0.00018 0.00005 -0.00064 -0.00059 2.71850 R18 2.06279 0.00011 -0.00002 0.00030 0.00028 2.06307 R19 2.33526 0.00037 -0.00004 0.00051 0.00047 2.33573 R20 2.09234 0.00001 0.00001 0.00003 0.00004 2.09238 A1 2.08483 0.00002 -0.00001 0.00013 0.00012 2.08495 A2 2.10755 -0.00007 0.00002 -0.00045 -0.00044 2.10711 A3 2.09081 0.00005 -0.00000 0.00032 0.00032 2.09113 A4 2.09578 0.00012 -0.00003 0.00060 0.00057 2.09635 A5 2.09808 -0.00006 -0.00000 -0.00026 -0.00026 2.09782 A6 2.08933 -0.00005 0.00003 -0.00034 -0.00031 2.08902 A7 2.14356 -0.00008 0.00003 -0.00036 -0.00033 2.14322 A8 2.08858 -0.00001 -0.00001 -0.00012 -0.00013 2.08845 A9 2.05105 0.00009 -0.00002 0.00048 0.00047 2.05152 A10 2.01146 -0.00001 -0.00002 -0.00024 -0.00027 2.01120 A11 2.07157 0.00057 0.00004 0.00121 0.00125 2.07282 A12 2.20002 -0.00055 -0.00002 -0.00092 -0.00094 2.19908 A13 2.11995 0.00019 -0.00001 0.00083 0.00082 2.12076 A14 2.14997 -0.00069 0.00004 -0.00107 -0.00104 2.14894 A15 2.01326 0.00050 -0.00003 0.00025 0.00022 2.01348 A16 2.11079 -0.00023 0.00004 -0.00095 -0.00091 2.10988 A17 2.11182 0.00012 -0.00003 0.00056 0.00053 2.11235 A18 2.06057 0.00011 -0.00001 0.00039 0.00039 2.06096 A19 2.08049 -0.00056 0.00015 -0.00077 -0.00062 2.07987 A20 2.05523 -0.00003 0.00005 -0.00079 -0.00074 2.05449 A21 2.14746 0.00059 -0.00021 0.00155 0.00134 2.14880 A22 2.16611 0.00042 -0.00000 0.00170 0.00169 2.16779 A23 2.06956 -0.00042 0.00009 -0.00222 -0.00213 2.06743 A24 2.04745 0.00000 -0.00009 0.00047 0.00038 2.04783 A25 2.16615 0.00043 -0.00010 0.00217 0.00207 2.16822 A26 2.09756 -0.00047 0.00011 -0.00305 -0.00294 2.09462 A27 2.01784 0.00004 -0.00001 0.00076 0.00075 2.01859 A28 2.13992 0.00011 -0.00002 0.00064 0.00056 2.14048 A29 2.03373 -0.00009 0.00002 -0.00057 -0.00062 2.03310 A30 2.10953 -0.00002 -0.00000 -0.00015 -0.00022 2.10932 D1 0.00151 -0.00003 -0.00001 -0.00095 -0.00096 0.00055 D2 -3.14051 -0.00002 -0.00001 -0.00065 -0.00066 -3.14117 D3 3.14128 -0.00001 -0.00003 -0.00021 -0.00025 3.14103 D4 -0.00074 -0.00000 -0.00003 0.00008 0.00005 -0.00069 D5 0.00200 0.00003 -0.00004 0.00172 0.00168 0.00368 D6 3.14124 0.00004 -0.00007 0.00187 0.00180 -3.14015 D7 -3.13779 0.00002 -0.00001 0.00099 0.00098 -3.13682 D8 0.00145 0.00002 -0.00005 0.00115 0.00110 0.00255 D9 -0.00199 -0.00001 0.00009 -0.00107 -0.00098 -0.00297 D10 3.14000 -0.00001 0.00001 -0.00047 -0.00047 3.13953 D11 3.14003 -0.00002 0.00009 -0.00137 -0.00128 3.13875 D12 -0.00117 -0.00002 0.00001 -0.00077 -0.00077 -0.00193 D13 -0.00094 0.00004 -0.00012 0.00218 0.00206 0.00112 D14 3.12463 0.00009 -0.00020 0.00534 0.00515 3.12977 D15 3.14027 0.00004 -0.00004 0.00160 0.00156 -3.14136 D16 -0.01735 0.00009 -0.00011 0.00475 0.00464 -0.01271 D17 0.00445 -0.00004 0.00007 -0.00138 -0.00131 0.00313 D18 -3.13310 -0.00005 0.00016 -0.00290 -0.00273 -3.13583 D19 -3.11976 -0.00010 0.00015 -0.00483 -0.00468 -3.12444 D20 0.02588 -0.00012 0.00025 -0.00635 -0.00610 0.01979 D21 -0.01249 0.00005 0.00026 0.00410 0.00436 -0.00813 D22 -3.14112 0.00013 0.00017 0.00903 0.00920 -3.13192 D23 3.11117 0.00011 0.00018 0.00764 0.00782 3.11899 D24 -0.01745 0.00019 0.00008 0.01258 0.01265 -0.00480 D25 -0.00511 0.00000 0.00000 -0.00050 -0.00050 -0.00560 D26 3.13877 -0.00000 0.00004 -0.00066 -0.00062 3.13816 D27 3.13274 0.00001 -0.00008 0.00090 0.00081 3.13355 D28 -0.00657 0.00001 -0.00005 0.00074 0.00069 -0.00588 D29 0.10925 0.00017 0.00030 0.00319 0.00349 0.11274 D30 -3.03607 -0.00014 -0.00039 0.00046 0.00006 -3.03601 D31 -3.02852 0.00015 0.00039 0.00176 0.00215 -3.02637 D32 0.10934 -0.00015 -0.00031 -0.00097 -0.00128 0.10806 D33 1.61239 0.00006 -0.00009 0.00398 0.00390 1.61628 D34 -1.59333 0.00003 0.00001 0.00145 0.00146 -1.59187 D35 -1.54202 -0.00002 0.00001 -0.00091 -0.00091 -1.54293 D36 1.53544 -0.00005 0.00011 -0.00345 -0.00334 1.53210 D37 3.11148 0.00009 0.00016 0.00772 0.00787 3.11935 D38 -0.03430 -0.00017 0.00007 -0.01375 -0.01368 -0.04798 D39 0.03136 0.00014 0.00006 0.01028 0.01034 0.04169 D40 -3.11442 -0.00013 -0.00003 -0.01119 -0.01122 -3.12564 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.020575 0.001800 NO RMS Displacement 0.005172 0.001200 NO Predicted change in Energy=-1.254262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023823 0.003942 0.037137 2 6 0 0.108818 -0.165114 1.427342 3 6 0 1.343069 -0.228199 2.043375 4 6 0 2.576123 -0.131400 1.321604 5 6 0 2.442408 0.039031 -0.101609 6 6 0 1.192053 0.106452 -0.712681 7 1 0 1.156101 0.238627 -1.786213 8 7 0 3.592389 0.150282 -1.008061 9 8 0 4.730929 -0.023163 -0.560500 10 8 0 3.366213 0.407617 -2.191994 11 6 0 3.791503 -0.192181 2.040408 12 6 0 3.881330 -0.339636 3.493269 13 6 0 3.997276 -1.602246 4.172863 14 8 0 4.094285 -1.691414 5.401832 15 1 0 3.970484 -2.509049 3.538066 16 1 0 3.924963 0.545850 4.130363 17 1 0 4.722250 -0.109200 1.489786 18 1 0 1.400253 -0.357223 3.119766 19 1 0 -0.795096 -0.246847 2.024004 20 1 0 -0.940879 0.054317 -0.457396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403023 0.000000 3 C 2.412321 1.380889 0.000000 4 C 2.860490 2.469800 1.432042 0.000000 5 C 2.422815 2.797322 2.425060 1.439604 0.000000 6 C 1.391940 2.413886 2.780404 2.471950 1.393321 7 H 2.159106 3.403931 3.862465 3.436846 2.128924 8 N 3.721359 4.262151 3.809718 2.557240 1.468498 9 O 4.744971 5.033446 4.277826 2.863078 2.334904 10 O 4.037765 4.902881 4.736637 3.641449 2.314947 11 C 4.271647 3.733465 2.448701 1.413338 2.541997 12 C 5.190689 4.304691 2.925299 2.542255 3.890634 13 C 5.955871 4.972258 3.669814 3.508952 4.835547 14 O 6.944267 5.831819 4.581421 4.624579 6.000917 15 H 5.843608 4.986146 3.786777 3.536971 4.698400 16 H 5.680409 4.730196 3.408936 3.188600 4.512695 17 H 4.919167 4.614194 3.426294 2.152822 2.784275 18 H 3.395232 2.137525 1.085603 2.160337 3.408865 19 H 2.163599 1.086161 2.138334 3.445549 3.883476 20 H 1.085242 2.168467 3.398543 3.945710 3.401977 6 7 8 9 10 6 C 0.000000 7 H 1.082236 0.000000 8 N 2.418839 2.559067 0.000000 9 O 3.544517 3.788179 1.235584 0.000000 10 O 2.646892 2.253400 1.232507 2.170205 0.000000 11 C 3.798134 4.666259 3.074099 2.770525 4.295794 12 C 5.012108 5.969439 4.537122 4.153916 5.757251 13 C 5.887059 6.853589 5.484274 5.043459 6.704416 14 O 7.003039 8.001624 6.688084 6.223968 7.912156 15 H 5.712213 6.619549 5.280366 4.853468 6.457993 16 H 5.578256 6.539637 5.164347 4.793490 6.348504 17 H 4.166492 4.854954 2.753753 2.052108 3.957453 18 H 3.866005 4.948059 4.701274 4.974873 5.715311 19 H 3.400445 4.308203 5.348004 6.104641 5.959820 20 H 2.148788 2.489388 4.567599 5.673274 4.656683 11 12 13 14 15 11 C 0.000000 12 C 1.463085 0.000000 13 C 2.564760 1.438567 0.000000 14 O 3.693041 2.348461 1.236013 0.000000 15 H 2.764578 2.171706 1.107238 2.038990 0.000000 16 H 2.220454 1.091732 2.149734 2.578887 3.112121 17 H 1.084601 2.184993 3.154945 4.266362 3.243436 18 H 2.628751 2.509095 3.066533 3.774348 3.378079 19 H 4.586955 4.902684 5.424162 6.115762 5.488232 20 H 5.356793 6.246331 6.969137 7.920291 6.830523 16 17 18 19 20 16 H 0.000000 17 H 2.835032 0.000000 18 H 2.865486 3.708641 0.000000 19 H 5.229156 5.544858 2.456102 0.000000 20 H 6.705636 5.990767 4.294922 2.503856 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859212 2.303546 -0.133035 2 6 0 0.498802 2.600025 0.039753 3 6 0 -0.418717 1.579384 0.192419 4 6 0 -0.049174 0.195896 0.180450 5 6 0 1.355286 -0.062632 -0.001521 6 6 0 2.273512 0.974796 -0.149669 7 1 0 3.316558 0.717258 -0.279916 8 7 0 1.922644 -1.416303 -0.048084 9 8 0 1.160655 -2.388948 -0.047832 10 8 0 3.149746 -1.522224 -0.093631 11 6 0 -1.056964 -0.778807 0.358883 12 6 0 -2.471808 -0.470311 0.567842 13 6 0 -3.445170 -0.381622 -0.487704 14 8 0 -4.638863 -0.141369 -0.275329 15 1 0 -3.067826 -0.515750 -1.519981 16 1 0 -2.860978 -0.351495 1.580911 17 1 0 -0.770183 -1.824807 0.358072 18 1 0 -1.469292 1.817216 0.327551 19 1 0 0.162267 3.632634 0.054220 20 1 0 2.588771 3.097748 -0.254441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590173 0.5100379 0.3716650 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.9285700447 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000188 -0.000006 0.000853 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 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. 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(UB3LYP) = -627.391053106 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0436, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002450 -0.000002319 0.000056788 2 6 -0.000014256 0.000013237 -0.000068853 3 6 0.000035787 -0.000056703 0.000023603 4 6 -0.000055324 0.000057360 -0.000041235 5 6 -0.000077744 -0.000015347 -0.000001301 6 6 -0.000046560 -0.000016947 0.000037676 7 1 -0.000012801 -0.000003432 0.000017585 8 7 -0.000108973 -0.000034734 0.000102335 9 8 0.000237156 -0.000017747 0.000042127 10 8 0.000047588 0.000096186 -0.000296804 11 6 0.000009505 -0.000071311 0.000405823 12 6 0.000498357 -0.000217743 -0.000276089 13 6 -0.001780291 0.000020090 0.000040170 14 8 0.000608812 0.000056139 0.000018118 15 1 0.000633308 0.000021000 -0.000057314 16 1 0.000038558 0.000083059 0.000008218 17 1 0.000014288 0.000058010 -0.000029767 18 1 0.000002984 0.000034158 0.000010722 19 1 -0.000017176 0.000021388 0.000001750 20 1 -0.000010767 -0.000024343 0.000006448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780291 RMS 0.000280522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597910 RMS 0.000143483 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.49D-07 DEPred=-1.25D-05 R= 3.58D-02 Trust test= 3.58D-02 RLast= 3.21D-02 DXMaxT set to 2.44D-01 ITU= -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00988 0.01203 0.01409 0.01731 0.01889 Eigenvalues --- 0.01932 0.01953 0.01999 0.02057 0.02082 Eigenvalues --- 0.02121 0.02142 0.02164 0.02202 0.02730 Eigenvalues --- 0.04941 0.10462 0.13802 0.15440 0.15995 Eigenvalues --- 0.16001 0.16001 0.16008 0.16016 0.19679 Eigenvalues --- 0.21584 0.21990 0.22002 0.22300 0.23565 Eigenvalues --- 0.24655 0.25000 0.30501 0.32277 0.34804 Eigenvalues --- 0.35066 0.35315 0.35333 0.35391 0.35407 Eigenvalues --- 0.36369 0.36964 0.38417 0.40216 0.43143 Eigenvalues --- 0.43911 0.44615 0.46385 0.47503 0.54198 Eigenvalues --- 0.65943 0.77854 0.85542 0.95042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-3.51991092D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94316 0.05684 Iteration 1 RMS(Cart)= 0.00667291 RMS(Int)= 0.00004395 Iteration 2 RMS(Cart)= 0.00004870 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65133 -0.00007 0.00002 -0.00038 -0.00036 2.65096 R2 2.63039 0.00002 -0.00004 0.00102 0.00098 2.63136 R3 2.05081 0.00001 -0.00000 -0.00000 -0.00000 2.05081 R4 2.60950 0.00001 0.00000 -0.00014 -0.00014 2.60936 R5 2.05255 0.00001 -0.00000 0.00007 0.00006 2.05261 R6 2.70617 -0.00000 -0.00001 0.00018 0.00017 2.70634 R7 2.05149 0.00001 -0.00000 0.00011 0.00010 2.05160 R8 2.72046 0.00010 -0.00002 0.00049 0.00048 2.72094 R9 2.67082 0.00008 -0.00001 -0.00062 -0.00062 2.67020 R10 2.63299 0.00006 -0.00000 -0.00006 -0.00007 2.63293 R11 2.77506 0.00024 -0.00001 0.00075 0.00074 2.77580 R12 2.04513 -0.00002 0.00002 -0.00056 -0.00053 2.04460 R13 2.33491 0.00024 -0.00002 -0.00040 -0.00042 2.33450 R14 2.32910 0.00030 -0.00003 -0.00021 -0.00024 2.32886 R15 2.76483 -0.00026 0.00008 -0.00158 -0.00150 2.76333 R16 2.04960 0.00003 -0.00003 0.00056 0.00054 2.05014 R17 2.71850 -0.00013 0.00003 -0.00110 -0.00107 2.71743 R18 2.06307 0.00007 -0.00002 0.00043 0.00041 2.06349 R19 2.33573 0.00006 -0.00003 0.00075 0.00072 2.33645 R20 2.09238 0.00000 -0.00000 0.00001 0.00001 2.09239 A1 2.08495 0.00002 -0.00001 0.00015 0.00014 2.08508 A2 2.10711 -0.00002 0.00002 -0.00052 -0.00049 2.10662 A3 2.09113 0.00000 -0.00002 0.00037 0.00035 2.09148 A4 2.09635 0.00000 -0.00003 0.00074 0.00071 2.09705 A5 2.09782 -0.00001 0.00001 -0.00029 -0.00028 2.09754 A6 2.08902 0.00001 0.00002 -0.00045 -0.00043 2.08859 A7 2.14322 0.00001 0.00002 -0.00043 -0.00041 2.14281 A8 2.08845 -0.00000 0.00001 -0.00006 -0.00005 2.08840 A9 2.05152 -0.00001 -0.00003 0.00048 0.00046 2.05197 A10 2.01120 0.00003 0.00002 -0.00034 -0.00033 2.01087 A11 2.07282 -0.00010 -0.00007 0.00097 0.00090 2.07372 A12 2.19908 0.00007 0.00005 -0.00058 -0.00053 2.19855 A13 2.12076 -0.00009 -0.00005 0.00102 0.00098 2.12174 A14 2.14894 -0.00000 0.00006 -0.00092 -0.00086 2.14808 A15 2.01348 0.00009 -0.00001 -0.00010 -0.00011 2.01337 A16 2.10988 0.00004 0.00005 -0.00114 -0.00109 2.10879 A17 2.11235 -0.00003 -0.00003 0.00064 0.00061 2.11295 A18 2.06096 -0.00000 -0.00002 0.00051 0.00048 2.06144 A19 2.07987 -0.00000 0.00004 -0.00086 -0.00082 2.07905 A20 2.05449 0.00012 0.00004 -0.00119 -0.00115 2.05334 A21 2.14880 -0.00012 -0.00008 0.00205 0.00197 2.15077 A22 2.16779 0.00003 -0.00010 0.00186 0.00176 2.16956 A23 2.06743 -0.00004 0.00012 -0.00255 -0.00244 2.06499 A24 2.04783 0.00001 -0.00002 0.00060 0.00058 2.04841 A25 2.16822 0.00012 -0.00012 0.00293 0.00281 2.17103 A26 2.09462 -0.00010 0.00017 -0.00411 -0.00394 2.09068 A27 2.01859 -0.00002 -0.00004 0.00100 0.00096 2.01954 A28 2.14048 -0.00004 -0.00003 0.00085 0.00071 2.14118 A29 2.03310 0.00004 0.00004 -0.00028 -0.00035 2.03276 A30 2.10932 0.00003 0.00001 0.00003 -0.00007 2.10925 D1 0.00055 -0.00002 0.00005 -0.00138 -0.00133 -0.00078 D2 -3.14117 -0.00002 0.00004 -0.00107 -0.00103 3.14099 D3 3.14103 -0.00001 0.00001 -0.00039 -0.00038 3.14065 D4 -0.00069 -0.00001 -0.00000 -0.00008 -0.00008 -0.00077 D5 0.00368 0.00001 -0.00010 0.00217 0.00208 0.00575 D6 -3.14015 0.00001 -0.00010 0.00261 0.00251 -3.13764 D7 -3.13682 0.00001 -0.00006 0.00120 0.00114 -3.13568 D8 0.00255 0.00001 -0.00006 0.00163 0.00157 0.00412 D9 -0.00297 0.00001 0.00006 -0.00134 -0.00129 -0.00425 D10 3.13953 -0.00001 0.00003 -0.00059 -0.00056 3.13897 D11 3.13875 0.00001 0.00007 -0.00165 -0.00158 3.13717 D12 -0.00193 -0.00001 0.00004 -0.00090 -0.00086 -0.00279 D13 0.00112 0.00001 -0.00012 0.00307 0.00295 0.00408 D14 3.12977 0.00002 -0.00029 0.00685 0.00656 3.13633 D15 -3.14136 0.00002 -0.00009 0.00233 0.00224 -3.13912 D16 -0.01271 0.00003 -0.00026 0.00611 0.00585 -0.00686 D17 0.00313 -0.00002 0.00007 -0.00224 -0.00217 0.00097 D18 -3.13583 -0.00002 0.00016 -0.00448 -0.00432 -3.14015 D19 -3.12444 -0.00002 0.00027 -0.00635 -0.00608 -3.13052 D20 0.01979 -0.00003 0.00035 -0.00859 -0.00824 0.01155 D21 -0.00813 -0.00002 -0.00025 0.00143 0.00119 -0.00694 D22 -3.13192 0.00000 -0.00052 0.00744 0.00692 -3.12500 D23 3.11899 -0.00001 -0.00044 0.00566 0.00522 3.12421 D24 -0.00480 0.00001 -0.00072 0.01167 0.01095 0.00615 D25 -0.00560 0.00001 0.00003 -0.00028 -0.00026 -0.00586 D26 3.13816 0.00001 0.00004 -0.00071 -0.00068 3.13748 D27 3.13355 0.00002 -0.00005 0.00179 0.00174 3.13529 D28 -0.00588 0.00001 -0.00004 0.00136 0.00132 -0.00455 D29 0.11274 -0.00001 -0.00020 0.00259 0.00239 0.11513 D30 -3.03601 0.00004 -0.00000 0.00264 0.00263 -3.03338 D31 -3.02637 -0.00001 -0.00012 0.00048 0.00036 -3.02601 D32 0.10806 0.00004 0.00007 0.00052 0.00060 0.10866 D33 1.61628 -0.00002 -0.00022 0.00428 0.00406 1.62034 D34 -1.59187 -0.00002 -0.00008 0.00096 0.00088 -1.59099 D35 -1.54293 -0.00004 0.00005 -0.00170 -0.00165 -1.54458 D36 1.53210 -0.00004 0.00019 -0.00502 -0.00483 1.52727 D37 3.11935 -0.00060 -0.00045 -0.01696 -0.01741 3.10194 D38 -0.04798 0.00059 0.00078 0.00945 0.01023 -0.03775 D39 0.04169 -0.00060 -0.00059 -0.01358 -0.01417 0.02752 D40 -3.12564 0.00060 0.00064 0.01283 0.01347 -3.11218 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.036684 0.001800 NO RMS Displacement 0.006656 0.001200 NO Predicted change in Energy=-1.763569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022606 0.002783 0.034011 2 6 0 0.105780 -0.160989 1.424764 3 6 0 1.338722 -0.221635 2.043493 4 6 0 2.573017 -0.128918 1.323132 5 6 0 2.441071 0.038409 -0.100869 6 6 0 1.192121 0.104321 -0.714893 7 1 0 1.158056 0.234760 -1.788415 8 7 0 3.593271 0.150531 -1.005024 9 8 0 4.730363 -0.022085 -0.554087 10 8 0 3.368158 0.407827 -2.189036 11 6 0 3.787720 -0.194630 2.042002 12 6 0 3.879209 -0.344771 3.493684 13 6 0 3.997384 -1.606169 4.173949 14 8 0 4.113697 -1.694218 5.401706 15 1 0 3.981279 -2.512882 3.538655 16 1 0 3.925287 0.542185 4.128935 17 1 0 4.717661 -0.107823 1.490049 18 1 0 1.393685 -0.346080 3.120593 19 1 0 -0.799101 -0.240881 2.020269 20 1 0 -0.941691 0.050710 -0.461554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402830 0.000000 3 C 2.412580 1.380815 0.000000 4 C 2.860730 2.469538 1.432131 0.000000 5 C 2.422485 2.796587 2.425094 1.439857 0.000000 6 C 1.392456 2.414261 2.781444 2.472817 1.393286 7 H 2.159699 3.404177 3.863219 3.437456 2.128965 8 N 3.721703 4.261867 3.809849 2.557210 1.468888 9 O 4.744413 5.032088 4.276735 2.861731 2.334507 10 O 4.037168 4.901654 4.735941 3.640834 2.314390 11 C 4.271660 3.733470 2.449147 1.413009 2.541587 12 C 5.192641 4.307316 2.927847 2.542445 3.890486 13 C 5.960425 4.979071 3.677534 3.512584 4.837439 14 O 6.959094 5.850664 4.598541 4.632345 6.006498 15 H 5.855100 5.001943 3.803739 3.546128 4.703984 16 H 5.682453 4.732402 3.409223 3.186148 4.510868 17 H 4.916891 4.612649 3.425854 2.151232 2.781235 18 H 3.395372 2.137474 1.085658 2.160752 3.409204 19 H 2.163283 1.086195 2.138036 3.445245 3.882775 20 H 1.085242 2.167996 3.398488 3.945953 3.401958 6 7 8 9 10 6 C 0.000000 7 H 1.081954 0.000000 8 N 2.419056 2.559505 0.000000 9 O 3.544149 3.788259 1.235362 0.000000 10 O 2.645818 2.252776 1.232380 2.171056 0.000000 11 C 3.798286 4.666005 3.072672 2.767314 4.294260 12 C 5.013407 5.970017 4.534916 4.148860 5.755075 13 C 5.890335 6.855697 5.483709 5.039931 6.703707 14 O 7.013069 8.009658 6.687312 6.216734 7.911624 15 H 5.720300 6.625542 5.281036 4.849302 6.458553 16 H 5.578941 6.539657 5.159570 4.785106 6.343911 17 H 4.163677 4.851440 2.748889 2.045973 3.952559 18 H 3.867098 4.948865 4.701651 4.974100 5.714813 19 H 3.400771 4.308454 5.347759 6.103290 5.958617 20 H 2.149467 2.490657 4.568501 5.673275 4.656879 11 12 13 14 15 11 C 0.000000 12 C 1.462291 0.000000 13 C 2.565463 1.438002 0.000000 14 O 3.693595 2.348732 1.236394 0.000000 15 H 2.766176 2.170979 1.107243 2.039291 0.000000 16 H 2.217456 1.091951 2.150034 2.580105 3.112074 17 H 1.084886 2.184880 3.157080 4.264092 3.243972 18 H 2.630152 2.513370 3.078414 3.797291 3.400802 19 H 4.587105 4.905948 5.432183 6.138558 5.506316 20 H 5.356800 6.248311 6.973349 7.935965 6.841733 16 17 18 19 20 16 H 0.000000 17 H 2.830916 0.000000 18 H 2.866143 3.710021 0.000000 19 H 5.232543 5.543780 2.455624 0.000000 20 H 6.708324 5.988501 4.294555 2.502959 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870845 2.297845 -0.137435 2 6 0 0.512799 2.600888 0.040914 3 6 0 -0.409667 1.585437 0.197650 4 6 0 -0.047473 0.199942 0.182933 5 6 0 1.355520 -0.065350 -0.002593 6 6 0 2.279194 0.966714 -0.153976 7 1 0 3.320359 0.703759 -0.286092 8 7 0 1.915740 -1.422487 -0.046947 9 8 0 1.147904 -2.390236 -0.044136 10 8 0 3.142234 -1.533645 -0.092975 11 6 0 -1.059567 -0.770477 0.357704 12 6 0 -2.473268 -0.458924 0.564293 13 6 0 -3.447731 -0.369650 -0.489416 14 8 0 -4.644288 -0.144112 -0.274817 15 1 0 -3.073699 -0.516195 -1.521217 16 1 0 -2.860151 -0.340955 1.578572 17 1 0 -0.773942 -1.817084 0.360845 18 1 0 -1.458311 1.829196 0.337578 19 1 0 0.181563 3.635231 0.056265 20 1 0 2.603291 3.088842 -0.262326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580520 0.5097130 0.3714234 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8638400578 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000424 -0.000061 0.001511 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 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. 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(UB3LYP) = -627.391053349 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255347 0.000066678 -0.000283977 2 6 -0.000150695 0.000006755 0.000103193 3 6 0.000204725 -0.000162805 -0.000010449 4 6 -0.000462005 -0.000178655 -0.000198753 5 6 0.000150868 0.000221117 0.000018694 6 6 -0.000334069 -0.000087789 0.000698190 7 1 -0.000042757 -0.000020003 -0.000152025 8 7 -0.000945793 -0.000115008 0.000494989 9 8 0.000601459 0.000041862 -0.000462748 10 8 0.000513135 0.000080733 -0.000452691 11 6 0.000268244 0.000065829 -0.000108527 12 6 -0.000267559 0.000483649 0.000176059 13 6 0.000964463 -0.000201797 0.000098693 14 8 -0.000393366 0.000124008 -0.000344378 15 1 -0.000341205 -0.000021067 0.000072319 16 1 -0.000007241 -0.000127134 0.000183100 17 1 -0.000056062 -0.000194497 0.000247554 18 1 0.000050082 -0.000028927 -0.000025370 19 1 -0.000019330 0.000057639 -0.000014289 20 1 0.000011761 -0.000010588 -0.000039582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964463 RMS 0.000300669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969428 RMS 0.000232709 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.42D-07 DEPred=-1.76D-05 R= 1.37D-02 Trust test= 1.37D-02 RLast= 3.67D-02 DXMaxT set to 1.22D-01 ITU= -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.01176 0.01355 0.01407 0.01724 0.01889 Eigenvalues --- 0.01931 0.01993 0.02003 0.02063 0.02096 Eigenvalues --- 0.02123 0.02148 0.02168 0.02205 0.02739 Eigenvalues --- 0.06486 0.10393 0.14693 0.15413 0.15995 Eigenvalues --- 0.16001 0.16002 0.16014 0.16022 0.19950 Eigenvalues --- 0.21778 0.21996 0.22023 0.22315 0.23738 Eigenvalues --- 0.24451 0.25005 0.30752 0.32294 0.34792 Eigenvalues --- 0.35062 0.35315 0.35334 0.35403 0.35457 Eigenvalues --- 0.36550 0.36774 0.38430 0.40359 0.43148 Eigenvalues --- 0.44370 0.45161 0.46743 0.47481 0.52972 Eigenvalues --- 0.65787 0.71791 0.87569 0.95124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.27949788D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44401 0.28739 0.26860 Iteration 1 RMS(Cart)= 0.00531134 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65096 -0.00004 0.00028 -0.00011 0.00017 2.65114 R2 2.63136 -0.00037 -0.00074 -0.00010 -0.00085 2.63051 R3 2.05081 0.00001 -0.00000 0.00002 0.00001 2.05082 R4 2.60936 0.00004 0.00009 0.00008 0.00017 2.60954 R5 2.05261 0.00000 -0.00005 0.00003 -0.00002 2.05259 R6 2.70634 -0.00008 -0.00013 -0.00004 -0.00018 2.70616 R7 2.05160 -0.00002 -0.00007 -0.00001 -0.00008 2.05152 R8 2.72094 0.00022 -0.00034 0.00012 -0.00022 2.72071 R9 2.67020 0.00030 0.00032 0.00049 0.00081 2.67101 R10 2.63293 0.00007 0.00001 0.00010 0.00012 2.63305 R11 2.77580 0.00039 -0.00045 0.00027 -0.00019 2.77561 R12 2.04460 0.00015 0.00041 0.00006 0.00047 2.04507 R13 2.33450 0.00038 0.00014 0.00070 0.00084 2.33533 R14 2.32886 0.00036 0.00000 0.00076 0.00076 2.32962 R15 2.76333 0.00016 0.00123 -0.00043 0.00080 2.76413 R16 2.05014 -0.00019 -0.00043 0.00000 -0.00042 2.04971 R17 2.71743 0.00002 0.00075 -0.00014 0.00061 2.71804 R18 2.06349 0.00000 -0.00031 0.00012 -0.00018 2.06331 R19 2.33645 -0.00039 -0.00053 -0.00006 -0.00058 2.33586 R20 2.09239 -0.00002 -0.00002 -0.00001 -0.00002 2.09236 A1 2.08508 0.00001 -0.00011 0.00001 -0.00010 2.08499 A2 2.10662 0.00004 0.00039 -0.00002 0.00037 2.10699 A3 2.09148 -0.00004 -0.00028 0.00000 -0.00028 2.09121 A4 2.09705 -0.00015 -0.00055 -0.00013 -0.00068 2.09638 A5 2.09754 0.00005 0.00022 -0.00002 0.00021 2.09775 A6 2.08859 0.00010 0.00032 0.00015 0.00047 2.08906 A7 2.14281 0.00012 0.00032 0.00009 0.00041 2.14322 A8 2.08840 -0.00001 0.00006 0.00000 0.00007 2.08846 A9 2.05197 -0.00011 -0.00038 -0.00009 -0.00047 2.05150 A10 2.01087 0.00006 0.00026 0.00012 0.00038 2.01124 A11 2.07372 -0.00061 -0.00084 -0.00034 -0.00117 2.07255 A12 2.19855 0.00056 0.00055 0.00022 0.00077 2.19932 A13 2.12174 -0.00038 -0.00076 -0.00036 -0.00112 2.12062 A14 2.14808 0.00058 0.00076 0.00010 0.00086 2.14894 A15 2.01337 -0.00020 0.00000 0.00025 0.00026 2.01362 A16 2.10879 0.00035 0.00085 0.00027 0.00112 2.10991 A17 2.11295 -0.00021 -0.00048 -0.00022 -0.00070 2.11225 A18 2.06144 -0.00013 -0.00037 -0.00005 -0.00042 2.06102 A19 2.07905 0.00057 0.00062 0.00023 0.00085 2.07990 A20 2.05334 0.00040 0.00084 0.00051 0.00135 2.05469 A21 2.15077 -0.00097 -0.00146 -0.00075 -0.00220 2.14857 A22 2.16956 -0.00032 -0.00143 -0.00000 -0.00144 2.16812 A23 2.06499 0.00037 0.00193 0.00008 0.00201 2.06700 A24 2.04841 -0.00004 -0.00042 -0.00008 -0.00050 2.04791 A25 2.17103 -0.00026 -0.00212 0.00016 -0.00196 2.16907 A26 2.09068 0.00036 0.00298 0.00001 0.00300 2.09367 A27 2.01954 -0.00010 -0.00073 -0.00016 -0.00089 2.01865 A28 2.14118 -0.00020 -0.00054 -0.00024 -0.00076 2.14042 A29 2.03276 0.00014 0.00036 0.00015 0.00053 2.03329 A30 2.10925 0.00006 0.00010 0.00008 0.00020 2.10945 D1 -0.00078 -0.00001 0.00099 -0.00075 0.00024 -0.00054 D2 3.14099 -0.00002 0.00075 -0.00068 0.00007 3.14106 D3 3.14065 -0.00002 0.00028 -0.00072 -0.00044 3.14021 D4 -0.00077 -0.00003 0.00003 -0.00064 -0.00061 -0.00138 D5 0.00575 -0.00002 -0.00161 0.00012 -0.00148 0.00427 D6 -3.13764 -0.00002 -0.00188 0.00021 -0.00167 -3.13931 D7 -3.13568 -0.00001 -0.00090 0.00008 -0.00081 -3.13649 D8 0.00412 -0.00001 -0.00117 0.00017 -0.00100 0.00312 D9 -0.00425 0.00004 0.00098 0.00068 0.00166 -0.00259 D10 3.13897 0.00001 0.00044 0.00004 0.00047 3.13945 D11 3.13717 0.00004 0.00122 0.00061 0.00183 3.13900 D12 -0.00279 0.00001 0.00068 -0.00004 0.00064 -0.00214 D13 0.00408 -0.00003 -0.00220 0.00002 -0.00217 0.00190 D14 3.13633 -0.00007 -0.00503 0.00017 -0.00486 3.13147 D15 -3.13912 -0.00000 -0.00167 0.00065 -0.00101 -3.14013 D16 -0.00686 -0.00003 -0.00450 0.00080 -0.00370 -0.01056 D17 0.00097 -0.00000 0.00156 -0.00066 0.00089 0.00186 D18 -3.14015 0.00002 0.00314 -0.00071 0.00243 -3.13772 D19 -3.13052 0.00004 0.00464 -0.00082 0.00382 -3.12670 D20 0.01155 0.00006 0.00622 -0.00086 0.00536 0.01690 D21 -0.00694 -0.00007 -0.00183 -0.00112 -0.00295 -0.00990 D22 -3.12500 -0.00011 -0.00632 -0.00090 -0.00722 -3.13222 D23 3.12421 -0.00011 -0.00500 -0.00096 -0.00596 3.11825 D24 0.00615 -0.00015 -0.00949 -0.00074 -0.01023 -0.00407 D25 -0.00586 0.00003 0.00028 0.00061 0.00088 -0.00498 D26 3.13748 0.00003 0.00054 0.00052 0.00106 3.13854 D27 3.13529 0.00001 -0.00119 0.00065 -0.00054 3.13475 D28 -0.00455 0.00001 -0.00092 0.00056 -0.00036 -0.00491 D29 0.11513 0.00000 -0.00227 0.00072 -0.00155 0.11359 D30 -3.03338 0.00002 -0.00148 0.00032 -0.00116 -3.03454 D31 -3.02601 0.00002 -0.00078 0.00068 -0.00010 -3.02611 D32 0.10866 0.00003 0.00001 0.00028 0.00029 0.10895 D33 1.62034 -0.00005 -0.00330 -0.00044 -0.00374 1.61660 D34 -1.59099 -0.00002 -0.00088 -0.00014 -0.00102 -1.59201 D35 -1.54458 -0.00000 0.00116 -0.00065 0.00051 -1.54407 D36 1.52727 0.00003 0.00358 -0.00035 0.00323 1.53051 D37 3.10194 0.00037 0.00756 0.00022 0.00779 3.10973 D38 -0.03775 -0.00030 -0.00201 0.00004 -0.00197 -0.03972 D39 0.02752 0.00032 0.00510 -0.00008 0.00502 0.03255 D40 -3.11218 -0.00035 -0.00447 -0.00026 -0.00473 -3.11691 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.024690 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-1.136290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023437 0.003519 0.036470 2 6 0 0.108135 -0.164256 1.426746 3 6 0 1.342261 -0.227478 2.043057 4 6 0 2.575481 -0.131635 1.321453 5 6 0 2.442141 0.039005 -0.101907 6 6 0 1.191843 0.105958 -0.713209 7 1 0 1.155959 0.237932 -1.786734 8 7 0 3.592592 0.151705 -1.008054 9 8 0 4.731296 -0.021558 -0.560225 10 8 0 3.366912 0.410703 -2.192007 11 6 0 3.790621 -0.194614 2.040667 12 6 0 3.880199 -0.341255 3.493252 13 6 0 3.993832 -1.602841 4.174628 14 8 0 4.100632 -1.689812 5.403017 15 1 0 3.973575 -2.510339 3.540594 16 1 0 3.925883 0.545262 4.128978 17 1 0 4.721482 -0.112613 1.489970 18 1 0 1.399205 -0.355435 3.119600 19 1 0 -0.795968 -0.245012 2.023292 20 1 0 -0.941223 0.053211 -0.458227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402921 0.000000 3 C 2.412270 1.380907 0.000000 4 C 2.860485 2.469807 1.432037 0.000000 5 C 2.422919 2.797441 2.425205 1.439740 0.000000 6 C 1.392007 2.413886 2.780433 2.471994 1.393348 7 H 2.159081 3.403843 3.862462 3.436925 2.128962 8 N 3.721808 4.262573 3.810125 2.557617 1.468790 9 O 4.745588 5.034087 4.278439 2.863629 2.335370 10 O 4.038655 4.903629 4.737326 3.642101 2.315574 11 C 4.271737 3.733434 2.448582 1.413436 2.542361 12 C 5.190647 4.304677 2.925259 2.542231 3.890729 13 C 5.955567 4.971823 3.669612 3.509526 4.836543 14 O 6.949151 5.837644 4.586541 4.627436 6.003631 15 H 5.848244 4.991402 3.791819 3.540832 4.702367 16 H 5.680773 4.730822 3.409295 3.188098 4.512003 17 H 4.919123 4.614069 3.426110 2.152691 2.784323 18 H 3.395184 2.137561 1.085615 2.160334 3.409018 19 H 2.163482 1.086182 2.138392 3.445592 3.883618 20 H 1.085249 2.168310 3.398457 3.945712 3.402105 6 7 8 9 10 6 C 0.000000 7 H 1.082202 0.000000 8 N 2.419220 2.559484 0.000000 9 O 3.545052 3.788759 1.235806 0.000000 10 O 2.647762 2.254420 1.232784 2.170508 0.000000 11 C 3.798398 4.666642 3.074712 2.771184 4.296681 12 C 5.012143 5.969523 4.537344 4.154185 5.757697 13 C 5.887452 6.854182 5.486312 5.046102 6.706820 14 O 7.006715 8.004987 6.689628 6.224232 7.914221 15 H 5.716458 6.623624 5.284111 4.856428 6.462449 16 H 5.578058 6.539310 5.162855 4.791513 6.347078 17 H 4.166548 4.855165 2.753976 2.052240 3.957989 18 H 3.866045 4.948067 4.701667 4.975481 5.715943 19 H 3.400443 4.308081 5.348449 6.105337 5.960561 20 H 2.148899 2.489423 4.568095 5.673929 4.657663 11 12 13 14 15 11 C 0.000000 12 C 1.462714 0.000000 13 C 2.564798 1.438327 0.000000 14 O 3.692847 2.348275 1.236086 0.000000 15 H 2.765111 2.171609 1.107231 2.039124 0.000000 16 H 2.219629 1.091854 2.149662 2.578617 3.112100 17 H 1.084662 2.184759 3.155573 4.264381 3.242455 18 H 2.628465 2.509013 3.066137 3.780511 3.383524 19 H 4.586899 4.902712 5.423479 6.122636 5.493856 20 H 5.356888 6.246271 6.968545 7.925441 6.835028 16 17 18 19 20 16 H 0.000000 17 H 2.833750 0.000000 18 H 2.866042 3.708393 0.000000 19 H 5.230136 5.544747 2.456190 0.000000 20 H 6.706212 5.990760 4.294816 2.503593 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860957 2.302963 -0.133753 2 6 0 0.501042 2.600354 0.040537 3 6 0 -0.417209 1.580324 0.193043 4 6 0 -0.048777 0.196557 0.179845 5 6 0 1.355621 -0.063018 -0.002196 6 6 0 2.274415 0.973885 -0.150758 7 1 0 3.317242 0.715807 -0.281400 8 7 0 1.922259 -1.417344 -0.047629 9 8 0 1.159548 -2.389707 -0.047227 10 8 0 3.149597 -1.524357 -0.091741 11 6 0 -1.057871 -0.777322 0.356167 12 6 0 -2.472012 -0.468029 0.566105 13 6 0 -3.446278 -0.375944 -0.487987 14 8 0 -4.641348 -0.144767 -0.272871 15 1 0 -3.071767 -0.516108 -1.520487 16 1 0 -2.859996 -0.351601 1.580038 17 1 0 -0.771799 -1.823578 0.354128 18 1 0 -1.467467 1.818896 0.329435 19 1 0 0.165408 3.633261 0.056184 20 1 0 2.590860 3.096760 -0.255792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588547 0.5097628 0.3714687 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8473464179 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000381 0.000033 -0.001312 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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. 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(UB3LYP) = -627.391064624 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025825 0.000013113 -0.000018817 2 6 -0.000021313 -0.000009101 0.000001141 3 6 0.000027620 -0.000000633 0.000005505 4 6 -0.000038125 0.000010533 -0.000038933 5 6 0.000023067 -0.000005190 -0.000015847 6 6 -0.000023131 -0.000022589 0.000062537 7 1 0.000000455 0.000002693 -0.000015684 8 7 0.000038138 0.000037144 -0.000051162 9 8 -0.000081975 -0.000001148 -0.000035967 10 8 0.000030381 -0.000020715 0.000107413 11 6 0.000012784 -0.000011968 0.000067110 12 6 -0.000000251 -0.000022047 -0.000067665 13 6 0.000007424 0.000003128 -0.000011639 14 8 -0.000008429 0.000011246 0.000007586 15 1 -0.000006537 0.000000265 0.000008375 16 1 0.000011770 0.000000221 0.000018662 17 1 0.000000206 0.000009661 -0.000012204 18 1 0.000003042 0.000004202 -0.000004326 19 1 -0.000002329 0.000010272 -0.000000679 20 1 0.000001377 -0.000009086 -0.000005408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107413 RMS 0.000028701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113187 RMS 0.000019617 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.13D-05 DEPred=-1.14D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 2.0541D-01 6.6572D-02 Trust test= 9.92D-01 RLast= 2.22D-02 DXMaxT set to 1.22D-01 ITU= 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.01181 0.01310 0.01472 0.01720 0.01889 Eigenvalues --- 0.01926 0.01988 0.01999 0.02064 0.02089 Eigenvalues --- 0.02124 0.02144 0.02164 0.02205 0.02722 Eigenvalues --- 0.06753 0.10548 0.14728 0.15549 0.15995 Eigenvalues --- 0.15998 0.16003 0.16011 0.16019 0.20330 Eigenvalues --- 0.21837 0.21981 0.22004 0.22341 0.24017 Eigenvalues --- 0.24954 0.25360 0.31185 0.32286 0.34820 Eigenvalues --- 0.35084 0.35315 0.35334 0.35403 0.35420 Eigenvalues --- 0.36534 0.36720 0.38595 0.40384 0.43155 Eigenvalues --- 0.44366 0.45322 0.46758 0.47515 0.52917 Eigenvalues --- 0.66079 0.79751 0.86680 0.95110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.57696337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45609 -0.19158 -0.12388 -0.14063 Iteration 1 RMS(Cart)= 0.00082504 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00000 -0.00006 0.00006 0.00000 2.65114 R2 2.63051 -0.00003 -0.00002 -0.00005 -0.00007 2.63044 R3 2.05082 0.00000 0.00001 -0.00000 0.00000 2.05083 R4 2.60954 0.00002 0.00004 0.00002 0.00006 2.60959 R5 2.05259 0.00000 0.00001 -0.00001 0.00000 2.05259 R6 2.70616 -0.00001 -0.00002 0.00000 -0.00002 2.70614 R7 2.05152 -0.00000 -0.00000 -0.00001 -0.00002 2.05150 R8 2.72071 -0.00003 0.00006 -0.00015 -0.00008 2.72063 R9 2.67101 0.00002 0.00022 -0.00013 0.00009 2.67110 R10 2.63305 -0.00001 0.00005 -0.00012 -0.00007 2.63297 R11 2.77561 -0.00002 0.00013 -0.00015 -0.00002 2.77559 R12 2.04507 0.00002 0.00001 0.00005 0.00007 2.04513 R13 2.33533 -0.00009 0.00032 -0.00043 -0.00011 2.33523 R14 2.32962 -0.00011 0.00035 -0.00052 -0.00017 2.32945 R15 2.76413 -0.00004 -0.00024 0.00011 -0.00013 2.76400 R16 2.04971 0.00001 0.00002 0.00001 0.00002 2.04974 R17 2.71804 -0.00001 -0.00009 0.00002 -0.00007 2.71798 R18 2.06331 0.00001 0.00007 -0.00002 0.00004 2.06335 R19 2.33586 0.00001 -0.00001 0.00003 0.00002 2.33589 R20 2.09236 -0.00001 -0.00000 -0.00002 -0.00002 2.09235 A1 2.08499 0.00000 0.00001 -0.00002 -0.00001 2.08498 A2 2.10699 0.00000 -0.00002 0.00006 0.00004 2.10703 A3 2.09121 -0.00000 0.00001 -0.00005 -0.00004 2.09117 A4 2.09638 -0.00001 -0.00004 -0.00001 -0.00005 2.09632 A5 2.09775 0.00000 -0.00001 0.00001 -0.00000 2.09775 A6 2.08906 0.00001 0.00006 -0.00000 0.00005 2.08911 A7 2.14322 -0.00000 0.00003 -0.00003 0.00000 2.14322 A8 2.08846 0.00000 -0.00000 0.00003 0.00002 2.08849 A9 2.05150 -0.00000 -0.00003 -0.00000 -0.00003 2.05148 A10 2.01124 0.00001 0.00005 -0.00003 0.00002 2.01126 A11 2.07255 0.00000 -0.00012 0.00014 0.00002 2.07257 A12 2.19932 -0.00001 0.00008 -0.00012 -0.00004 2.19929 A13 2.12062 -0.00001 -0.00014 0.00011 -0.00003 2.12060 A14 2.14894 -0.00001 0.00002 -0.00002 0.00000 2.14894 A15 2.01362 0.00002 0.00012 -0.00009 0.00003 2.01365 A16 2.10991 0.00002 0.00009 -0.00003 0.00007 2.10997 A17 2.11225 -0.00001 -0.00009 0.00007 -0.00002 2.11223 A18 2.06102 -0.00001 -0.00001 -0.00004 -0.00004 2.06098 A19 2.07990 -0.00001 0.00008 -0.00006 0.00002 2.07993 A20 2.05469 0.00001 0.00021 -0.00024 -0.00003 2.05466 A21 2.14857 -0.00001 -0.00029 0.00030 0.00001 2.14858 A22 2.16812 0.00001 0.00005 0.00002 0.00007 2.16819 A23 2.06700 -0.00001 -0.00003 -0.00008 -0.00011 2.06688 A24 2.04791 0.00001 -0.00002 0.00007 0.00004 2.04796 A25 2.16907 0.00004 0.00014 0.00014 0.00028 2.16935 A26 2.09367 -0.00000 -0.00009 0.00003 -0.00006 2.09362 A27 2.01865 -0.00003 -0.00005 -0.00016 -0.00021 2.01844 A28 2.14042 -0.00002 -0.00008 -0.00004 -0.00013 2.14030 A29 2.03329 0.00002 0.00006 0.00007 0.00012 2.03341 A30 2.10945 0.00001 0.00004 -0.00003 0.00000 2.10945 D1 -0.00054 -0.00000 -0.00038 0.00009 -0.00029 -0.00082 D2 3.14106 -0.00001 -0.00033 -0.00004 -0.00037 3.14069 D3 3.14021 -0.00001 -0.00034 0.00002 -0.00032 3.13989 D4 -0.00138 -0.00001 -0.00029 -0.00011 -0.00040 -0.00178 D5 0.00427 0.00000 0.00011 0.00004 0.00015 0.00442 D6 -3.13931 0.00000 0.00015 0.00011 0.00026 -3.13905 D7 -3.13649 0.00000 0.00007 0.00011 0.00018 -3.13631 D8 0.00312 0.00000 0.00011 0.00018 0.00029 0.00341 D9 -0.00259 0.00000 0.00028 -0.00028 0.00000 -0.00259 D10 3.13945 0.00000 0.00000 0.00008 0.00008 3.13953 D11 3.13900 0.00000 0.00024 -0.00015 0.00008 3.13908 D12 -0.00214 0.00000 -0.00004 0.00020 0.00016 -0.00198 D13 0.00190 0.00001 0.00008 0.00032 0.00040 0.00230 D14 3.13147 0.00001 0.00024 0.00032 0.00056 3.13203 D15 -3.14013 0.00000 0.00035 -0.00003 0.00032 -3.13981 D16 -0.01056 0.00001 0.00051 -0.00003 0.00049 -0.01007 D17 0.00186 -0.00001 -0.00035 -0.00019 -0.00054 0.00132 D18 -3.13772 -0.00001 -0.00042 -0.00029 -0.00071 -3.13844 D19 -3.12670 -0.00001 -0.00052 -0.00019 -0.00072 -3.12741 D20 0.01690 -0.00001 -0.00059 -0.00030 -0.00089 0.01601 D21 -0.00990 -0.00001 -0.00042 -0.00022 -0.00064 -0.01053 D22 -3.13222 -0.00000 -0.00017 -0.00027 -0.00044 -3.13266 D23 3.11825 -0.00000 -0.00024 -0.00022 -0.00045 3.11780 D24 -0.00407 -0.00000 0.00001 -0.00026 -0.00025 -0.00433 D25 -0.00498 0.00000 0.00026 0.00002 0.00028 -0.00469 D26 3.13854 0.00000 0.00022 -0.00005 0.00017 3.13872 D27 3.13475 0.00001 0.00033 0.00012 0.00045 3.13520 D28 -0.00491 0.00000 0.00028 0.00005 0.00033 -0.00458 D29 0.11359 0.00001 0.00042 0.00035 0.00076 0.11435 D30 -3.03454 0.00000 0.00018 0.00049 0.00067 -3.03387 D31 -3.02611 0.00001 0.00035 0.00024 0.00060 -3.02551 D32 0.10895 0.00000 0.00011 0.00039 0.00050 0.10945 D33 1.61660 -0.00001 -0.00009 -0.00046 -0.00054 1.61605 D34 -1.59201 -0.00001 -0.00003 -0.00033 -0.00035 -1.59237 D35 -1.54407 -0.00001 -0.00033 -0.00041 -0.00074 -1.54481 D36 1.53051 -0.00001 -0.00027 -0.00028 -0.00055 1.52995 D37 3.10973 0.00001 0.00005 0.00027 0.00032 3.11005 D38 -0.03972 -0.00000 -0.00012 0.00016 0.00004 -0.03968 D39 0.03255 0.00001 -0.00000 0.00014 0.00014 0.03268 D40 -3.11691 -0.00001 -0.00017 0.00003 -0.00015 -3.11705 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003303 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-7.399445D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023499 0.003025 0.036511 2 6 0 0.108250 -0.164447 1.426822 3 6 0 1.342461 -0.227481 2.043052 4 6 0 2.575608 -0.131737 1.321328 5 6 0 2.442166 0.039104 -0.101955 6 6 0 1.191843 0.105692 -0.713160 7 1 0 1.155899 0.237688 -1.786716 8 7 0 3.592539 0.152612 -1.008085 9 8 0 4.731244 -0.020905 -0.560518 10 8 0 3.366730 0.412415 -2.191743 11 6 0 3.790878 -0.195197 2.040374 12 6 0 3.880719 -0.341477 3.492912 13 6 0 3.993183 -1.602753 4.174983 14 8 0 4.099894 -1.688975 5.403446 15 1 0 3.971828 -2.510669 3.541603 16 1 0 3.927377 0.545245 4.128321 17 1 0 4.721633 -0.113667 1.489405 18 1 0 1.399532 -0.355276 3.119598 19 1 0 -0.795832 -0.245033 2.023426 20 1 0 -0.941157 0.052284 -0.458242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402923 0.000000 3 C 2.412260 1.380938 0.000000 4 C 2.860451 2.469829 1.432028 0.000000 5 C 2.422896 2.797455 2.425175 1.439697 0.000000 6 C 1.391968 2.413850 2.780358 2.471906 1.393310 7 H 2.159063 3.403837 3.862423 3.436858 2.128930 8 N 3.721774 4.262578 3.810087 2.557571 1.468780 9 O 4.745511 5.034103 4.278446 2.863633 2.335328 10 O 4.038552 4.903516 4.737153 3.641928 2.315468 11 C 4.271756 3.733516 2.448631 1.413483 2.542340 12 C 5.190716 4.304833 2.925379 2.542259 3.890674 13 C 5.955155 4.971299 3.669173 3.509523 4.836687 14 O 6.948658 5.837032 4.586027 4.627323 6.003645 15 H 5.847532 4.990420 3.791065 3.540956 4.702842 16 H 5.681300 4.731542 3.409874 3.188227 4.511902 17 H 4.919043 4.614087 3.426118 2.152672 2.784194 18 H 3.395184 2.137596 1.085606 2.160301 3.408963 19 H 2.163485 1.086184 2.138455 3.445633 3.883634 20 H 1.085251 2.168339 3.398478 3.945678 3.402057 6 7 8 9 10 6 C 0.000000 7 H 1.082238 0.000000 8 N 2.419199 2.559438 0.000000 9 O 3.544952 3.788605 1.235748 0.000000 10 O 2.647720 2.254407 1.232694 2.170383 0.000000 11 C 3.798350 4.666597 3.074640 2.771156 4.296500 12 C 5.012091 5.969468 4.537196 4.154088 5.757416 13 C 5.887294 6.854142 5.486895 5.046974 6.707350 14 O 7.006458 8.004847 6.690036 6.224943 7.914560 15 H 5.716351 6.623738 5.285508 4.858295 6.463886 16 H 5.578197 6.539369 5.162261 4.790818 6.346273 17 H 4.166392 4.854985 2.753763 2.052043 3.957698 18 H 3.865962 4.948018 4.701595 4.975476 5.715729 19 H 3.400406 4.308069 5.348456 6.105372 5.960437 20 H 2.148844 2.489350 4.568019 5.673796 4.657533 11 12 13 14 15 11 C 0.000000 12 C 1.462647 0.000000 13 C 2.564897 1.438292 0.000000 14 O 3.692846 2.348176 1.236099 0.000000 15 H 2.765473 2.171650 1.107221 2.039127 0.000000 16 H 2.219551 1.091878 2.149511 2.578264 3.112045 17 H 1.084675 2.184737 3.156002 4.264724 3.243354 18 H 2.628476 2.509152 3.065462 3.779770 3.382382 19 H 4.587012 4.902940 5.422846 6.121898 5.492590 20 H 5.356910 6.246371 6.968044 7.924870 6.834099 16 17 18 19 20 16 H 0.000000 17 H 2.833529 0.000000 18 H 2.866785 3.708404 0.000000 19 H 5.231044 5.544804 2.456292 0.000000 20 H 6.706877 5.990665 4.294866 2.503635 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860329 2.303241 -0.133799 2 6 0 0.500399 2.600298 0.040957 3 6 0 -0.417571 1.579958 0.193357 4 6 0 -0.048795 0.196296 0.179581 5 6 0 1.355643 -0.062864 -0.002404 6 6 0 2.274078 0.974298 -0.151020 7 1 0 3.316994 0.716490 -0.281784 8 7 0 1.922714 -1.417009 -0.047504 9 8 0 1.160351 -2.389571 -0.047677 10 8 0 3.150024 -1.523605 -0.090868 11 6 0 -1.057709 -0.777974 0.355148 12 6 0 -2.471830 -0.469261 0.565608 13 6 0 -3.446426 -0.375705 -0.488002 14 8 0 -4.641387 -0.144704 -0.272016 15 1 0 -3.072362 -0.514241 -1.520873 16 1 0 -2.859696 -0.354242 1.579771 17 1 0 -0.771290 -1.824146 0.352242 18 1 0 -1.467860 1.818183 0.330041 19 1 0 0.164571 3.633136 0.057123 20 1 0 2.590033 3.097189 -0.256059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590155 0.5097507 0.3714637 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8567900013 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000005 -0.000080 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391064762 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000032 0.000001898 -0.000000921 2 6 0.000001627 -0.000000842 0.000003667 3 6 0.000007493 0.000002430 -0.000001618 4 6 -0.000016241 0.000001769 -0.000004107 5 6 0.000032876 -0.000004217 0.000002687 6 6 -0.000020409 -0.000008757 -0.000006243 7 1 -0.000001730 0.000001090 0.000007504 8 7 -0.000005936 -0.000000431 0.000001371 9 8 -0.000004614 -0.000007273 -0.000000780 10 8 0.000009179 0.000010914 -0.000007542 11 6 -0.000000348 -0.000001680 0.000019761 12 6 -0.000000690 0.000002780 -0.000030874 13 6 -0.000012546 -0.000002435 0.000002623 14 8 0.000000566 -0.000000058 0.000004778 15 1 0.000001791 -0.000000702 0.000002296 16 1 0.000010999 -0.000004774 0.000006000 17 1 -0.000003070 0.000009491 -0.000001866 18 1 -0.000000797 0.000000965 0.000001766 19 1 0.000002128 0.000001746 0.000000972 20 1 -0.000000246 -0.000001915 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032876 RMS 0.000008463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020359 RMS 0.000006121 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.39D-07 DEPred=-7.40D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.88D-03 DXMaxT set to 1.22D-01 ITU= 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00856 0.01186 0.01391 0.01652 0.01833 Eigenvalues --- 0.01892 0.01990 0.02010 0.02063 0.02110 Eigenvalues --- 0.02123 0.02155 0.02166 0.02206 0.02518 Eigenvalues --- 0.06890 0.10591 0.14461 0.15532 0.15878 Eigenvalues --- 0.15997 0.16006 0.16015 0.16054 0.19963 Eigenvalues --- 0.21732 0.21991 0.22066 0.22335 0.23665 Eigenvalues --- 0.25023 0.25645 0.30959 0.32277 0.34859 Eigenvalues --- 0.35086 0.35315 0.35333 0.35408 0.35623 Eigenvalues --- 0.36571 0.36827 0.38890 0.41134 0.43168 Eigenvalues --- 0.44466 0.45487 0.46835 0.47492 0.53321 Eigenvalues --- 0.66526 0.80643 0.88171 0.95158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-8.59356814D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01956 -1.13867 0.05435 0.03539 0.02938 Iteration 1 RMS(Cart)= 0.00071495 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00000 0.00002 -0.00002 -0.00000 2.65114 R2 2.63044 0.00000 -0.00006 0.00004 -0.00002 2.63042 R3 2.05083 -0.00000 0.00000 -0.00000 0.00000 2.05083 R4 2.60959 -0.00001 0.00005 -0.00005 0.00000 2.60960 R5 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R6 2.70614 -0.00001 -0.00001 -0.00003 -0.00004 2.70610 R7 2.05150 0.00000 -0.00002 0.00002 -0.00000 2.05150 R8 2.72063 0.00000 -0.00010 0.00008 -0.00002 2.72062 R9 2.67110 -0.00000 0.00003 0.00001 0.00004 2.67114 R10 2.63297 0.00002 -0.00009 0.00013 0.00004 2.63302 R11 2.77559 0.00000 -0.00005 0.00004 -0.00001 2.77558 R12 2.04513 -0.00001 0.00006 -0.00006 -0.00000 2.04513 R13 2.33523 -0.00000 -0.00019 0.00017 -0.00003 2.33520 R14 2.32945 0.00001 -0.00026 0.00024 -0.00002 2.32943 R15 2.76400 -0.00001 -0.00008 -0.00003 -0.00011 2.76389 R16 2.04974 -0.00000 0.00003 -0.00002 0.00001 2.04975 R17 2.71798 0.00001 -0.00005 0.00005 -0.00000 2.71798 R18 2.06335 0.00000 0.00003 -0.00001 0.00002 2.06337 R19 2.33589 0.00000 0.00003 -0.00001 0.00002 2.33591 R20 2.09235 -0.00000 -0.00002 0.00001 -0.00001 2.09233 A1 2.08498 0.00000 -0.00001 0.00001 0.00001 2.08499 A2 2.10703 -0.00000 0.00004 -0.00004 0.00001 2.10704 A3 2.09117 -0.00000 -0.00004 0.00002 -0.00001 2.09116 A4 2.09632 -0.00000 -0.00004 0.00001 -0.00003 2.09630 A5 2.09775 0.00000 0.00000 0.00002 0.00002 2.09777 A6 2.08911 -0.00000 0.00004 -0.00003 0.00001 2.08912 A7 2.14322 0.00000 -0.00001 0.00001 -0.00000 2.14322 A8 2.08849 -0.00000 0.00002 -0.00003 -0.00000 2.08849 A9 2.05148 0.00000 -0.00002 0.00002 0.00000 2.05148 A10 2.01126 0.00001 0.00000 0.00006 0.00007 2.01133 A11 2.07257 -0.00001 0.00007 -0.00014 -0.00007 2.07250 A12 2.19929 0.00000 -0.00007 0.00008 0.00001 2.19929 A13 2.12060 -0.00001 0.00002 -0.00011 -0.00009 2.12051 A14 2.14894 0.00000 -0.00002 0.00004 0.00002 2.14896 A15 2.01365 0.00001 -0.00000 0.00007 0.00007 2.01371 A16 2.10997 0.00000 0.00003 0.00001 0.00004 2.11002 A17 2.11223 -0.00000 0.00001 -0.00004 -0.00003 2.11220 A18 2.06098 0.00000 -0.00004 0.00003 -0.00001 2.06097 A19 2.07993 -0.00001 -0.00001 -0.00004 -0.00005 2.07988 A20 2.05466 0.00002 -0.00010 0.00015 0.00006 2.05471 A21 2.14858 -0.00001 0.00010 -0.00011 -0.00001 2.14857 A22 2.16819 -0.00000 0.00008 -0.00006 0.00002 2.16821 A23 2.06688 -0.00000 -0.00014 0.00005 -0.00009 2.06680 A24 2.04796 0.00001 0.00005 0.00001 0.00007 2.04802 A25 2.16935 0.00001 0.00027 -0.00006 0.00021 2.16957 A26 2.09362 0.00000 -0.00007 0.00007 -0.00000 2.09361 A27 2.01844 -0.00001 -0.00019 -0.00001 -0.00020 2.01824 A28 2.14030 -0.00000 -0.00010 0.00003 -0.00006 2.14024 A29 2.03341 0.00000 0.00010 -0.00003 0.00008 2.03349 A30 2.10945 -0.00000 -0.00001 -0.00000 -0.00001 2.10943 D1 -0.00082 -0.00000 -0.00021 0.00000 -0.00021 -0.00103 D2 3.14069 -0.00000 -0.00030 0.00007 -0.00023 3.14046 D3 3.13989 -0.00000 -0.00024 0.00003 -0.00021 3.13969 D4 -0.00178 -0.00000 -0.00033 0.00010 -0.00023 -0.00201 D5 0.00442 0.00000 0.00014 0.00000 0.00014 0.00456 D6 -3.13905 0.00000 0.00025 -0.00002 0.00023 -3.13881 D7 -3.13631 0.00000 0.00017 -0.00003 0.00015 -3.13616 D8 0.00341 0.00000 0.00028 -0.00005 0.00024 0.00365 D9 -0.00259 -0.00000 -0.00008 0.00006 -0.00002 -0.00261 D10 3.13953 0.00000 0.00008 -0.00001 0.00006 3.13959 D11 3.13908 -0.00000 0.00001 -0.00001 0.00000 3.13908 D12 -0.00198 0.00000 0.00016 -0.00008 0.00009 -0.00190 D13 0.00230 0.00000 0.00041 -0.00012 0.00030 0.00260 D14 3.13203 0.00000 0.00058 -0.00012 0.00045 3.13249 D15 -3.13981 0.00000 0.00026 -0.00005 0.00021 -3.13959 D16 -0.01007 0.00000 0.00042 -0.00005 0.00037 -0.00970 D17 0.00132 -0.00000 -0.00048 0.00012 -0.00036 0.00097 D18 -3.13844 -0.00000 -0.00066 0.00018 -0.00048 -3.13891 D19 -3.12741 -0.00000 -0.00065 0.00013 -0.00053 -3.12794 D20 0.01601 -0.00000 -0.00083 0.00019 -0.00065 0.01536 D21 -0.01053 0.00000 -0.00050 0.00026 -0.00024 -0.01077 D22 -3.13266 -0.00000 -0.00030 0.00012 -0.00019 -3.13284 D23 3.11780 0.00000 -0.00032 0.00026 -0.00006 3.11773 D24 -0.00433 0.00000 -0.00012 0.00011 -0.00001 -0.00434 D25 -0.00469 0.00000 0.00022 -0.00007 0.00015 -0.00455 D26 3.13872 -0.00000 0.00011 -0.00005 0.00006 3.13878 D27 3.13520 0.00000 0.00038 -0.00012 0.00026 3.13546 D28 -0.00458 0.00000 0.00028 -0.00010 0.00017 -0.00440 D29 0.11435 0.00001 0.00070 0.00028 0.00098 0.11533 D30 -3.03387 0.00001 0.00065 0.00035 0.00100 -3.03287 D31 -3.02551 0.00001 0.00053 0.00033 0.00087 -3.02464 D32 0.10945 0.00001 0.00048 0.00041 0.00089 0.11034 D33 1.61605 -0.00001 -0.00048 -0.00034 -0.00082 1.61523 D34 -1.59237 -0.00001 -0.00034 -0.00028 -0.00062 -1.59299 D35 -1.54481 -0.00001 -0.00068 -0.00019 -0.00088 -1.54569 D36 1.52995 -0.00001 -0.00054 -0.00014 -0.00068 1.52928 D37 3.11005 0.00000 0.00030 -0.00002 0.00028 3.11033 D38 -0.03968 0.00000 0.00001 0.00016 0.00017 -0.03951 D39 0.03268 -0.00000 0.00015 -0.00007 0.00008 0.03277 D40 -3.11705 0.00000 -0.00013 0.00010 -0.00003 -3.11708 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003220 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-4.293244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023578 0.002497 0.036650 2 6 0 0.108472 -0.164637 1.426992 3 6 0 1.342764 -0.227367 2.043095 4 6 0 2.575798 -0.131663 1.321213 5 6 0 2.442261 0.039179 -0.102052 6 6 0 1.191826 0.105383 -0.713119 7 1 0 1.155728 0.237342 -1.786673 8 7 0 3.592548 0.153229 -1.008218 9 8 0 4.731238 -0.020853 -0.560870 10 8 0 3.366719 0.414046 -2.191636 11 6 0 3.791134 -0.195364 2.040168 12 6 0 3.881092 -0.341556 3.492648 13 6 0 3.992361 -1.602717 4.175122 14 8 0 4.098906 -1.688576 5.403635 15 1 0 3.970124 -2.510860 3.542107 16 1 0 3.928616 0.545208 4.127956 17 1 0 4.721815 -0.114037 1.489035 18 1 0 1.399975 -0.354958 3.119658 19 1 0 -0.795536 -0.245176 2.023711 20 1 0 -0.941124 0.051325 -0.458059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402923 0.000000 3 C 2.412242 1.380939 0.000000 4 C 2.860407 2.469812 1.432008 0.000000 5 C 2.422935 2.797515 2.425200 1.439688 0.000000 6 C 1.391956 2.413843 2.780327 2.471856 1.393332 7 H 2.159033 3.403818 3.862391 3.436818 2.128940 8 N 3.721829 4.262637 3.810104 2.557575 1.468776 9 O 4.745486 5.034107 4.278439 2.863640 2.335280 10 O 4.038715 4.903623 4.737167 3.641903 2.315493 11 C 4.271734 3.733487 2.448581 1.413505 2.542356 12 C 5.190637 4.304753 2.925295 2.542239 3.890638 13 C 5.954402 4.970401 3.668446 3.509338 4.836616 14 O 6.947846 5.836064 4.585268 4.627095 6.003516 15 H 5.846402 4.989071 3.790040 3.540776 4.702867 16 H 5.681782 4.732081 3.410301 3.188429 4.512015 17 H 4.918987 4.614037 3.426049 2.152641 2.784133 18 H 3.395170 2.137596 1.085606 2.160284 3.408976 19 H 2.163493 1.086182 2.138462 3.445617 3.883691 20 H 1.085251 2.168342 3.398467 3.945634 3.402085 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 N 2.419264 2.559523 0.000000 9 O 3.544933 3.788606 1.235735 0.000000 10 O 2.647914 2.254707 1.232681 2.170356 0.000000 11 C 3.798347 4.666617 3.074673 2.771218 4.296472 12 C 5.012024 5.969419 4.537165 4.154107 5.757308 13 C 5.886893 6.853854 5.487278 5.047560 6.707785 14 O 7.006003 8.004499 6.690329 6.225469 7.914876 15 H 5.715821 6.623394 5.286341 4.859409 6.464904 16 H 5.578483 6.539612 5.162061 4.790586 6.345878 17 H 4.166347 4.854967 2.753715 2.052043 3.957587 18 H 3.865930 4.947985 4.701594 4.975462 5.715706 19 H 3.400402 4.308048 5.348514 6.105375 5.960544 20 H 2.148826 2.489298 4.568067 5.673752 4.657721 11 12 13 14 15 11 C 0.000000 12 C 1.462588 0.000000 13 C 2.564989 1.438291 0.000000 14 O 3.692874 2.348143 1.236110 0.000000 15 H 2.765752 2.171693 1.107215 2.039123 0.000000 16 H 2.219506 1.091890 2.149389 2.578012 3.111992 17 H 1.084679 2.184730 3.156476 4.265124 3.244211 18 H 2.628385 2.509032 3.064535 3.778799 3.381130 19 H 4.586970 4.902847 5.421757 6.120691 5.490935 20 H 5.356888 6.246295 6.967173 7.923926 6.832750 16 17 18 19 20 16 H 0.000000 17 H 2.833315 0.000000 18 H 2.867227 3.708314 0.000000 19 H 5.231650 5.544748 2.456302 0.000000 20 H 6.707445 5.990608 4.294864 2.503655 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859401 2.303677 -0.133951 2 6 0 0.499420 2.600219 0.041282 3 6 0 -0.418115 1.579496 0.193755 4 6 0 -0.048825 0.195997 0.179549 5 6 0 1.355677 -0.062672 -0.002563 6 6 0 2.273651 0.974905 -0.151323 7 1 0 3.316656 0.717538 -0.282241 8 7 0 1.923273 -1.416599 -0.047499 9 8 0 1.161224 -2.389390 -0.048467 10 8 0 3.150637 -1.522808 -0.089906 11 6 0 -1.057479 -0.778653 0.354684 12 6 0 -2.471623 -0.470472 0.565361 13 6 0 -3.446324 -0.375653 -0.488037 14 8 0 -4.641246 -0.144834 -0.271583 15 1 0 -3.072437 -0.512901 -1.521138 16 1 0 -2.859595 -0.356652 1.579633 17 1 0 -0.770676 -1.824722 0.351276 18 1 0 -1.468460 1.817293 0.330754 19 1 0 0.163219 3.632928 0.057787 20 1 0 2.588766 3.097898 -0.256468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591174 0.5097556 0.3714709 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8612439219 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000068 -0.000001 -0.000110 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391064830 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0436, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007016 -0.000002650 0.000002198 2 6 0.000006695 0.000003501 0.000002933 3 6 -0.000011334 0.000001527 -0.000002743 4 6 0.000010578 -0.000008907 0.000011346 5 6 -0.000000726 0.000000347 0.000003250 6 6 0.000008847 -0.000001631 -0.000018811 7 1 -0.000000141 0.000000745 0.000002819 8 7 -0.000012379 -0.000005517 0.000013267 9 8 0.000016561 -0.000010846 0.000008831 10 8 -0.000012025 0.000011401 -0.000017401 11 6 -0.000002990 0.000005033 -0.000023773 12 6 0.000003126 0.000011937 0.000014474 13 6 -0.000013116 -0.000005153 0.000007218 14 8 0.000002016 -0.000002043 -0.000004955 15 1 0.000003239 -0.000000673 -0.000002183 16 1 0.000008634 -0.000003362 -0.000003984 17 1 0.000000799 0.000005810 0.000004626 18 1 -0.000001440 -0.000000150 0.000000560 19 1 0.000000908 -0.000002251 0.000000732 20 1 -0.000000237 0.000002880 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023773 RMS 0.000008046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021209 RMS 0.000005472 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -6.73D-08 DEPred=-4.29D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.86D-03 DXMaxT set to 1.22D-01 ITU= 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00505 0.01189 0.01362 0.01657 0.01819 Eigenvalues --- 0.01893 0.01994 0.02041 0.02067 0.02119 Eigenvalues --- 0.02125 0.02159 0.02205 0.02272 0.02450 Eigenvalues --- 0.06781 0.10555 0.14606 0.15616 0.15994 Eigenvalues --- 0.15998 0.16014 0.16024 0.16122 0.20645 Eigenvalues --- 0.21894 0.22013 0.22171 0.22487 0.24341 Eigenvalues --- 0.25063 0.27284 0.31235 0.32302 0.34880 Eigenvalues --- 0.35142 0.35315 0.35336 0.35412 0.35626 Eigenvalues --- 0.36664 0.37282 0.38920 0.41330 0.43210 Eigenvalues --- 0.44543 0.45700 0.46979 0.47692 0.54672 Eigenvalues --- 0.66536 0.80257 0.90461 0.95217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-4.47458054D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.84098 -0.84098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00053346 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00000 -0.00000 0.00001 0.00001 2.65115 R2 2.63042 0.00001 -0.00002 0.00000 -0.00001 2.63040 R3 2.05083 -0.00000 0.00000 -0.00000 0.00000 2.05083 R4 2.60960 -0.00000 0.00000 0.00000 0.00000 2.60960 R5 2.05259 -0.00000 -0.00000 0.00000 -0.00000 2.05258 R6 2.70610 0.00001 -0.00003 0.00003 -0.00001 2.70610 R7 2.05150 0.00000 -0.00000 -0.00000 -0.00000 2.05149 R8 2.72062 0.00000 -0.00001 -0.00001 -0.00002 2.72059 R9 2.67114 -0.00000 0.00003 -0.00000 0.00003 2.67117 R10 2.63302 0.00000 0.00004 -0.00003 0.00001 2.63302 R11 2.77558 -0.00001 -0.00001 -0.00003 -0.00004 2.77554 R12 2.04513 -0.00000 -0.00000 0.00001 0.00001 2.04514 R13 2.33520 0.00002 -0.00002 0.00003 0.00001 2.33521 R14 2.32943 0.00002 -0.00002 0.00002 -0.00001 2.32942 R15 2.76389 0.00001 -0.00009 0.00004 -0.00005 2.76384 R16 2.04975 -0.00000 0.00001 -0.00000 0.00000 2.04975 R17 2.71798 0.00001 -0.00000 0.00001 0.00001 2.71798 R18 2.06337 -0.00000 0.00002 -0.00002 0.00000 2.06338 R19 2.33591 -0.00000 0.00002 -0.00002 0.00000 2.33591 R20 2.09233 0.00000 -0.00001 0.00001 -0.00000 2.09233 A1 2.08499 -0.00000 0.00001 -0.00001 -0.00000 2.08499 A2 2.10704 -0.00000 0.00000 0.00000 0.00001 2.10705 A3 2.09116 0.00000 -0.00001 0.00001 -0.00001 2.09115 A4 2.09630 0.00000 -0.00002 0.00002 -0.00001 2.09629 A5 2.09777 -0.00000 0.00001 -0.00001 0.00000 2.09777 A6 2.08912 -0.00000 0.00001 -0.00001 0.00000 2.08913 A7 2.14322 0.00000 -0.00000 0.00000 0.00000 2.14322 A8 2.08849 -0.00000 -0.00000 -0.00001 -0.00001 2.08848 A9 2.05148 0.00000 0.00000 0.00000 0.00001 2.05148 A10 2.01133 -0.00001 0.00006 -0.00005 0.00000 2.01133 A11 2.07250 0.00001 -0.00006 0.00009 0.00003 2.07253 A12 2.19929 -0.00001 0.00001 -0.00004 -0.00004 2.19925 A13 2.12051 0.00001 -0.00007 0.00007 -0.00000 2.12051 A14 2.14896 0.00000 0.00002 -0.00001 0.00001 2.14897 A15 2.01371 -0.00001 0.00005 -0.00006 -0.00001 2.01371 A16 2.11002 -0.00001 0.00004 -0.00003 0.00001 2.11002 A17 2.11220 0.00000 -0.00003 0.00002 -0.00001 2.11220 A18 2.06097 0.00000 -0.00001 0.00001 -0.00000 2.06096 A19 2.07988 0.00000 -0.00004 0.00004 -0.00000 2.07988 A20 2.05471 -0.00001 0.00005 -0.00006 -0.00001 2.05471 A21 2.14857 0.00001 -0.00001 0.00001 0.00001 2.14858 A22 2.16821 0.00000 0.00002 0.00000 0.00002 2.16823 A23 2.06680 0.00000 -0.00007 0.00005 -0.00002 2.06678 A24 2.04802 -0.00000 0.00006 -0.00006 0.00000 2.04802 A25 2.16957 -0.00001 0.00018 -0.00011 0.00007 2.16964 A26 2.09361 0.00000 -0.00000 0.00003 0.00003 2.09364 A27 2.01824 0.00001 -0.00017 0.00007 -0.00010 2.01815 A28 2.14024 0.00000 -0.00005 0.00002 -0.00004 2.14020 A29 2.03349 -0.00000 0.00006 -0.00002 0.00004 2.03353 A30 2.10943 -0.00000 -0.00001 0.00001 -0.00000 2.10943 D1 -0.00103 0.00000 -0.00017 0.00008 -0.00010 -0.00113 D2 3.14046 0.00000 -0.00019 0.00009 -0.00010 3.14035 D3 3.13969 0.00000 -0.00018 0.00009 -0.00008 3.13960 D4 -0.00201 0.00000 -0.00020 0.00011 -0.00009 -0.00210 D5 0.00456 0.00000 0.00012 -0.00003 0.00009 0.00465 D6 -3.13881 -0.00000 0.00020 -0.00007 0.00013 -3.13868 D7 -3.13616 -0.00000 0.00012 -0.00005 0.00007 -3.13609 D8 0.00365 -0.00000 0.00020 -0.00009 0.00011 0.00376 D9 -0.00261 -0.00000 -0.00002 -0.00001 -0.00003 -0.00264 D10 3.13959 -0.00000 0.00005 -0.00005 -0.00000 3.13959 D11 3.13908 -0.00000 0.00000 -0.00002 -0.00002 3.13906 D12 -0.00190 -0.00000 0.00007 -0.00007 0.00000 -0.00190 D13 0.00260 -0.00000 0.00025 -0.00010 0.00015 0.00275 D14 3.13249 -0.00000 0.00038 -0.00026 0.00012 3.13260 D15 -3.13959 -0.00000 0.00018 -0.00005 0.00013 -3.13946 D16 -0.00970 -0.00000 0.00031 -0.00022 0.00009 -0.00961 D17 0.00097 0.00000 -0.00030 0.00014 -0.00016 0.00081 D18 -3.13891 0.00000 -0.00040 0.00019 -0.00021 -3.13913 D19 -3.12794 0.00000 -0.00044 0.00032 -0.00012 -3.12806 D20 0.01536 0.00000 -0.00055 0.00037 -0.00017 0.01519 D21 -0.01077 0.00000 -0.00020 0.00011 -0.00009 -0.01086 D22 -3.13284 0.00000 -0.00016 0.00005 -0.00011 -3.13295 D23 3.11773 0.00000 -0.00005 -0.00007 -0.00013 3.11761 D24 -0.00434 -0.00000 -0.00001 -0.00014 -0.00015 -0.00449 D25 -0.00455 -0.00000 0.00012 -0.00008 0.00005 -0.00450 D26 3.13878 -0.00000 0.00005 -0.00004 0.00001 3.13878 D27 3.13546 -0.00000 0.00022 -0.00013 0.00009 3.13555 D28 -0.00440 -0.00000 0.00015 -0.00009 0.00006 -0.00435 D29 0.11533 0.00001 0.00083 0.00023 0.00105 0.11639 D30 -3.03287 0.00001 0.00084 0.00015 0.00100 -3.03187 D31 -3.02464 0.00001 0.00073 0.00027 0.00100 -3.02364 D32 0.11034 0.00001 0.00074 0.00020 0.00095 0.11128 D33 1.61523 -0.00001 -0.00069 -0.00012 -0.00082 1.61441 D34 -1.59299 -0.00001 -0.00052 -0.00016 -0.00068 -1.59367 D35 -1.54569 -0.00001 -0.00074 -0.00005 -0.00079 -1.54648 D36 1.52928 -0.00001 -0.00057 -0.00009 -0.00066 1.52862 D37 3.11033 -0.00000 0.00024 -0.00001 0.00022 3.11055 D38 -0.03951 0.00000 0.00014 0.00006 0.00020 -0.03931 D39 0.03277 -0.00000 0.00007 0.00002 0.00009 0.03285 D40 -3.11708 0.00000 -0.00002 0.00009 0.00007 -3.11701 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002644 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-2.237293D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023632 0.002176 0.036713 2 6 0 0.108593 -0.164859 1.427067 3 6 0 1.342919 -0.227432 2.043122 4 6 0 2.575912 -0.131698 1.321180 5 6 0 2.442307 0.039199 -0.102059 6 6 0 1.191838 0.105235 -0.713083 7 1 0 1.155686 0.237241 -1.786634 8 7 0 3.592523 0.153546 -1.008242 9 8 0 4.731191 -0.021431 -0.561176 10 8 0 3.366660 0.415445 -2.191411 11 6 0 3.791324 -0.195376 2.040042 12 6 0 3.881432 -0.341472 3.492495 13 6 0 3.991788 -1.602600 4.175190 14 8 0 4.098256 -1.688278 5.403722 15 1 0 3.968889 -2.510859 3.542369 16 1 0 3.929685 0.545309 4.127728 17 1 0 4.721949 -0.114126 1.488800 18 1 0 1.400181 -0.354943 3.119690 19 1 0 -0.795383 -0.245435 2.023829 20 1 0 -0.941087 0.050806 -0.457981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402927 0.000000 3 C 2.412243 1.380942 0.000000 4 C 2.860403 2.469812 1.432005 0.000000 5 C 2.422935 2.797514 2.425190 1.439675 0.000000 6 C 1.391948 2.413838 2.780316 2.471845 1.393335 7 H 2.159026 3.403816 3.862384 3.436810 2.128945 8 N 3.721804 4.262614 3.810077 2.557551 1.468755 9 O 4.745433 5.034093 4.278456 2.863677 2.335263 10 O 4.038708 4.903584 4.737098 3.641832 2.315466 11 C 4.271751 3.733521 2.448617 1.413522 2.542335 12 C 5.190679 4.304823 2.925361 2.542243 3.890606 13 C 5.953869 4.969756 3.667874 3.509079 4.836450 14 O 6.947301 5.835409 4.584712 4.626838 6.003330 15 H 5.845513 4.987996 3.789129 3.540406 4.702670 16 H 5.682310 4.732721 3.410875 3.188691 4.512154 17 H 4.918970 4.614048 3.426070 2.152645 2.784082 18 H 3.395168 2.137593 1.085604 2.160283 3.408965 19 H 2.163499 1.086181 2.138464 3.445617 3.883690 20 H 1.085251 2.168351 3.398473 3.945630 3.402083 6 7 8 9 10 6 C 0.000000 7 H 1.082241 0.000000 8 N 2.419244 2.559507 0.000000 9 O 3.544874 3.788521 1.235738 0.000000 10 O 2.647930 2.254775 1.232678 2.170362 0.000000 11 C 3.798340 4.666604 3.074622 2.771270 4.296351 12 C 5.012020 5.969406 4.537085 4.154126 5.757144 13 C 5.886563 6.853600 5.487387 5.047769 6.707972 14 O 7.005659 8.004222 6.690393 6.225672 7.914982 15 H 5.715315 6.623023 5.286659 4.859777 6.465460 16 H 5.578791 6.539851 5.161912 4.790555 6.345500 17 H 4.166304 4.854911 2.753629 2.052092 3.957425 18 H 3.865917 4.947977 4.701569 4.975503 5.715622 19 H 3.400397 4.308047 5.348491 6.105361 5.960504 20 H 2.148816 2.489283 4.568037 5.673676 4.657727 11 12 13 14 15 11 C 0.000000 12 C 1.462561 0.000000 13 C 2.565019 1.438295 0.000000 14 O 3.692873 2.348124 1.236110 0.000000 15 H 2.765859 2.171721 1.107213 2.039120 0.000000 16 H 2.219502 1.091893 2.149330 2.577885 3.111968 17 H 1.084680 2.184708 3.156798 4.265391 3.244776 18 H 2.628435 2.509138 3.063846 3.778121 3.380073 19 H 4.587008 4.902938 5.421001 6.119900 5.489662 20 H 5.356906 6.246346 6.966583 7.923318 6.831749 16 17 18 19 20 16 H 0.000000 17 H 2.833103 0.000000 18 H 2.867924 3.708361 0.000000 19 H 5.232392 5.544767 2.456298 0.000000 20 H 6.708031 5.990587 4.294869 2.503672 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858893 2.303895 -0.134037 2 6 0 0.498870 2.600159 0.041377 3 6 0 -0.418445 1.579238 0.193870 4 6 0 -0.048887 0.195816 0.179474 5 6 0 1.355654 -0.062559 -0.002656 6 6 0 2.273407 0.975213 -0.151448 7 1 0 3.316467 0.718063 -0.282386 8 7 0 1.923545 -1.416342 -0.047518 9 8 0 1.161683 -2.389280 -0.049539 10 8 0 3.150966 -1.522287 -0.088865 11 6 0 -1.057328 -0.779098 0.354500 12 6 0 -2.471501 -0.471298 0.565352 13 6 0 -3.446197 -0.375529 -0.487970 14 8 0 -4.641099 -0.144831 -0.271278 15 1 0 -3.072351 -0.511887 -1.521202 16 1 0 -2.859581 -0.358398 1.579687 17 1 0 -0.770281 -1.825101 0.350833 18 1 0 -1.468818 1.816820 0.331012 19 1 0 0.162468 3.632799 0.058011 20 1 0 2.588086 3.098258 -0.256649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591977 0.5097705 0.3714830 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8667691429 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000048 0.000001 -0.000061 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 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(UB3LYP) = -627.391064871 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0436, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010745 -0.000004355 0.000007481 2 6 0.000009500 0.000004881 -0.000000727 3 6 -0.000012944 0.000000832 -0.000001281 4 6 0.000021633 -0.000006434 0.000019919 5 6 -0.000011735 0.000001404 0.000002703 6 6 0.000013239 0.000001618 -0.000025231 7 1 -0.000000071 -0.000000144 0.000005208 8 7 -0.000003222 -0.000011749 0.000011171 9 8 0.000014575 -0.000008947 0.000009751 10 8 -0.000011687 0.000012817 -0.000021197 11 6 -0.000012077 0.000006738 -0.000039038 12 6 0.000001262 0.000008484 0.000033760 13 6 -0.000005846 -0.000003104 0.000006068 14 8 0.000001420 -0.000004698 -0.000004232 15 1 0.000001211 -0.000000064 -0.000004020 16 1 0.000004956 -0.000000298 -0.000009383 17 1 0.000001598 0.000003553 0.000004134 18 1 -0.000001064 -0.000001224 0.000001347 19 1 0.000000707 -0.000003445 0.000000828 20 1 -0.000000709 0.000004136 0.000002739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039038 RMS 0.000010830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025097 RMS 0.000006499 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 3 4 5 6 7 8 9 10 11 12 13 DE= -4.17D-08 DEPred=-2.24D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 2.58D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00248 0.01188 0.01339 0.01626 0.01794 Eigenvalues --- 0.01891 0.01997 0.02046 0.02080 0.02117 Eigenvalues --- 0.02126 0.02157 0.02204 0.02271 0.02542 Eigenvalues --- 0.06763 0.10573 0.14987 0.15614 0.15997 Eigenvalues --- 0.16008 0.16016 0.16045 0.16278 0.20843 Eigenvalues --- 0.21932 0.22030 0.22282 0.22653 0.24957 Eigenvalues --- 0.25071 0.26941 0.32083 0.32461 0.34875 Eigenvalues --- 0.35172 0.35315 0.35337 0.35410 0.35586 Eigenvalues --- 0.36630 0.38003 0.39321 0.41316 0.43263 Eigenvalues --- 0.44504 0.46417 0.46846 0.48594 0.54506 Eigenvalues --- 0.66786 0.79568 0.90694 0.95310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-6.45272907D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.73301 -1.73301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083189 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 0.00000 0.00002 -0.00001 0.00001 2.65116 R2 2.63040 0.00001 -0.00002 0.00002 -0.00000 2.63040 R3 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R4 2.60960 -0.00001 0.00001 -0.00001 -0.00000 2.60960 R5 2.05258 0.00000 -0.00000 0.00000 -0.00000 2.05258 R6 2.70610 0.00001 -0.00001 0.00000 -0.00001 2.70609 R7 2.05149 0.00000 -0.00001 0.00000 -0.00000 2.05149 R8 2.72059 0.00001 -0.00004 0.00003 -0.00001 2.72058 R9 2.67117 -0.00001 0.00006 -0.00005 0.00001 2.67118 R10 2.63302 -0.00000 0.00001 0.00000 0.00001 2.63303 R11 2.77554 -0.00000 -0.00007 0.00002 -0.00005 2.77549 R12 2.04514 -0.00001 0.00001 -0.00001 -0.00000 2.04514 R13 2.33521 0.00002 0.00001 0.00001 0.00002 2.33522 R14 2.32942 0.00003 -0.00001 0.00002 0.00001 2.32944 R15 2.76384 0.00002 -0.00009 0.00006 -0.00003 2.76381 R16 2.04975 -0.00000 0.00000 -0.00000 0.00000 2.04975 R17 2.71798 0.00001 0.00001 0.00001 0.00002 2.71801 R18 2.06338 -0.00001 0.00001 -0.00001 -0.00000 2.06338 R19 2.33591 -0.00000 0.00000 -0.00000 -0.00000 2.33591 R20 2.09233 0.00000 -0.00001 0.00000 -0.00000 2.09233 A1 2.08499 -0.00000 -0.00001 0.00000 -0.00000 2.08498 A2 2.10705 -0.00000 0.00002 -0.00002 0.00000 2.10705 A3 2.09115 0.00000 -0.00001 0.00001 0.00000 2.09116 A4 2.09629 0.00001 -0.00001 0.00002 0.00001 2.09630 A5 2.09777 -0.00000 0.00001 -0.00001 -0.00000 2.09777 A6 2.08913 -0.00000 0.00000 -0.00001 -0.00001 2.08912 A7 2.14322 -0.00000 0.00000 -0.00001 -0.00001 2.14321 A8 2.08848 -0.00000 -0.00001 0.00000 -0.00001 2.08847 A9 2.05148 0.00000 0.00001 0.00001 0.00002 2.05150 A10 2.01133 -0.00001 0.00001 -0.00000 0.00000 2.01134 A11 2.07253 0.00001 0.00006 -0.00000 0.00005 2.07258 A12 2.19925 -0.00000 -0.00007 0.00001 -0.00006 2.19920 A13 2.12051 0.00001 -0.00000 0.00001 0.00001 2.12051 A14 2.14897 -0.00000 0.00001 -0.00002 -0.00001 2.14896 A15 2.01371 -0.00001 -0.00001 0.00001 -0.00000 2.01371 A16 2.11002 -0.00001 0.00001 -0.00002 -0.00001 2.11001 A17 2.11220 0.00000 -0.00001 0.00001 0.00000 2.11220 A18 2.06096 0.00000 -0.00000 0.00001 0.00001 2.06097 A19 2.07988 -0.00000 -0.00000 -0.00002 -0.00002 2.07986 A20 2.05471 -0.00001 -0.00002 0.00000 -0.00001 2.05469 A21 2.14858 0.00001 0.00002 0.00001 0.00003 2.14861 A22 2.16823 0.00000 0.00003 -0.00001 0.00003 2.16825 A23 2.06678 0.00000 -0.00003 0.00002 -0.00001 2.06677 A24 2.04802 -0.00000 0.00000 -0.00002 -0.00001 2.04801 A25 2.16964 -0.00002 0.00013 -0.00008 0.00004 2.16969 A26 2.09364 0.00000 0.00005 -0.00002 0.00003 2.09367 A27 2.01815 0.00002 -0.00017 0.00010 -0.00007 2.01808 A28 2.14020 0.00001 -0.00006 0.00005 -0.00001 2.14018 A29 2.03353 -0.00001 0.00007 -0.00005 0.00002 2.03354 A30 2.10943 -0.00000 -0.00001 0.00000 -0.00000 2.10943 D1 -0.00113 0.00000 -0.00017 0.00010 -0.00007 -0.00120 D2 3.14035 0.00000 -0.00018 0.00012 -0.00006 3.14029 D3 3.13960 0.00000 -0.00014 0.00008 -0.00006 3.13954 D4 -0.00210 0.00000 -0.00015 0.00010 -0.00005 -0.00215 D5 0.00465 -0.00000 0.00015 -0.00004 0.00011 0.00476 D6 -3.13868 -0.00000 0.00022 -0.00011 0.00011 -3.13857 D7 -3.13609 -0.00000 0.00013 -0.00003 0.00010 -3.13599 D8 0.00376 -0.00000 0.00020 -0.00009 0.00011 0.00387 D9 -0.00264 -0.00000 -0.00005 -0.00000 -0.00005 -0.00269 D10 3.13959 -0.00000 -0.00001 -0.00002 -0.00003 3.13956 D11 3.13906 -0.00000 -0.00004 -0.00002 -0.00006 3.13900 D12 -0.00190 -0.00000 0.00000 -0.00004 -0.00004 -0.00193 D13 0.00275 -0.00000 0.00027 -0.00014 0.00012 0.00288 D14 3.13260 -0.00000 0.00020 -0.00018 0.00002 3.13263 D15 -3.13946 -0.00000 0.00022 -0.00012 0.00010 -3.13936 D16 -0.00961 -0.00000 0.00016 -0.00016 0.00000 -0.00961 D17 0.00081 0.00000 -0.00028 0.00020 -0.00008 0.00072 D18 -3.13913 0.00000 -0.00037 0.00027 -0.00010 -3.13923 D19 -3.12806 0.00000 -0.00021 0.00024 0.00003 -3.12804 D20 0.01519 0.00001 -0.00030 0.00031 0.00001 0.01520 D21 -0.01086 0.00000 -0.00015 0.00016 0.00001 -0.01084 D22 -3.13295 0.00000 -0.00019 0.00015 -0.00005 -3.13300 D23 3.11761 0.00000 -0.00022 0.00012 -0.00010 3.11751 D24 -0.00449 0.00000 -0.00026 0.00010 -0.00016 -0.00465 D25 -0.00450 -0.00000 0.00008 -0.00011 -0.00003 -0.00453 D26 3.13878 -0.00000 0.00001 -0.00005 -0.00003 3.13875 D27 3.13555 -0.00000 0.00016 -0.00018 -0.00002 3.13554 D28 -0.00435 -0.00000 0.00010 -0.00011 -0.00002 -0.00437 D29 0.11639 0.00000 0.00183 0.00012 0.00195 0.11834 D30 -3.03187 0.00001 0.00173 0.00014 0.00187 -3.03001 D31 -3.02364 0.00001 0.00174 0.00019 0.00193 -3.02171 D32 0.11128 0.00001 0.00164 0.00021 0.00185 0.11314 D33 1.61441 -0.00000 -0.00141 0.00010 -0.00132 1.61310 D34 -1.59367 -0.00000 -0.00118 0.00003 -0.00115 -1.59482 D35 -1.54648 -0.00000 -0.00137 0.00011 -0.00126 -1.54774 D36 1.52862 -0.00000 -0.00114 0.00004 -0.00110 1.52752 D37 3.11055 -0.00000 0.00038 -0.00007 0.00031 3.11087 D38 -0.03931 0.00000 0.00035 -0.00007 0.00028 -0.03903 D39 0.03285 -0.00000 0.00015 -0.00000 0.00015 0.03301 D40 -3.11701 0.00000 0.00012 0.00000 0.00012 -3.11689 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004288 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-3.226375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023710 0.001755 0.036815 2 6 0 0.108773 -0.165234 1.427174 3 6 0 1.343135 -0.227589 2.043176 4 6 0 2.576071 -0.131726 1.321161 5 6 0 2.442369 0.039213 -0.102056 6 6 0 1.191860 0.105076 -0.713029 7 1 0 1.155634 0.237157 -1.786569 8 7 0 3.592508 0.153805 -1.008262 9 8 0 4.731080 -0.023047 -0.561669 10 8 0 3.366667 0.417714 -2.190996 11 6 0 3.791574 -0.195202 2.039895 12 6 0 3.881898 -0.341227 3.492328 13 6 0 3.990970 -1.602379 4.175207 14 8 0 4.097336 -1.687975 5.403753 15 1 0 3.967132 -2.510714 3.542531 16 1 0 3.931197 0.545556 4.127476 17 1 0 4.722124 -0.113894 1.488531 18 1 0 1.400456 -0.355040 3.119747 19 1 0 -0.795157 -0.245958 2.023984 20 1 0 -0.941042 0.050154 -0.457836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402932 0.000000 3 C 2.412253 1.380940 0.000000 4 C 2.860403 2.469802 1.432001 0.000000 5 C 2.422931 2.797501 2.425184 1.439668 0.000000 6 C 1.391947 2.413838 2.780327 2.471850 1.393341 7 H 2.159026 3.403818 3.862395 3.436815 2.128956 8 N 3.721777 4.262575 3.810042 2.557515 1.468728 9 O 4.745327 5.034028 4.278461 2.863725 2.335235 10 O 4.038753 4.903555 4.737015 3.641726 2.315439 11 C 4.271758 3.733543 2.448655 1.413526 2.542294 12 C 5.190743 4.304916 2.925452 2.542251 3.890575 13 C 5.953040 4.968755 3.666965 3.508610 4.836111 14 O 6.946483 5.834428 4.583866 4.626415 6.003001 15 H 5.844067 4.986276 3.787623 3.539650 4.702132 16 H 5.683105 4.733685 3.411762 3.189120 4.512420 17 H 4.918937 4.614044 3.426094 2.152644 2.784007 18 H 3.395173 2.137586 1.085603 2.160289 3.408963 19 H 2.163502 1.086180 2.138457 3.445604 3.883676 20 H 1.085251 2.168356 3.398480 3.945630 3.402083 6 7 8 9 10 6 C 0.000000 7 H 1.082241 0.000000 8 N 2.419225 2.559505 0.000000 9 O 3.544772 3.788391 1.235746 0.000000 10 O 2.648002 2.254957 1.232684 2.170392 0.000000 11 C 3.798325 4.666577 3.074524 2.771361 4.296121 12 C 5.012037 5.969405 4.536972 4.154183 5.756876 13 C 5.886024 6.853160 5.487377 5.047776 6.708135 14 O 7.005130 8.003779 6.690362 6.225742 7.915050 15 H 5.714393 6.622282 5.286750 4.859687 6.466033 16 H 5.579291 6.540244 5.161782 4.790741 6.344929 17 H 4.166243 4.854830 2.753484 2.052231 3.957119 18 H 3.865927 4.947986 4.701539 4.975550 5.715516 19 H 3.400397 4.308050 5.348451 6.105291 5.960477 20 H 2.148816 2.489287 4.568018 5.673545 4.657822 11 12 13 14 15 11 C 0.000000 12 C 1.462546 0.000000 13 C 2.565047 1.438307 0.000000 14 O 3.692885 2.348125 1.236109 0.000000 15 H 2.765923 2.171742 1.107212 2.039118 0.000000 16 H 2.219507 1.091891 2.149297 2.577817 3.111951 17 H 1.084683 2.184687 3.157277 4.265800 3.245562 18 H 2.628511 2.509294 3.062779 3.777110 3.378388 19 H 4.587039 4.903055 5.419839 6.118720 5.487668 20 H 5.356913 6.246417 6.965680 7.922409 6.830165 16 17 18 19 20 16 H 0.000000 17 H 2.832750 0.000000 18 H 2.869013 3.708435 0.000000 19 H 5.233507 5.544775 2.456280 0.000000 20 H 6.708891 5.990552 4.294868 2.503676 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858192 2.304190 -0.134201 2 6 0 0.498099 2.600068 0.041354 3 6 0 -0.418920 1.578896 0.193931 4 6 0 -0.048982 0.195581 0.179423 5 6 0 1.355618 -0.062398 -0.002753 6 6 0 2.273088 0.975628 -0.151582 7 1 0 3.316219 0.718771 -0.282522 8 7 0 1.923871 -1.416000 -0.047604 9 8 0 1.162203 -2.389095 -0.051678 10 8 0 3.151391 -1.521635 -0.086955 11 6 0 -1.057084 -0.779678 0.354512 12 6 0 -2.471329 -0.472396 0.565533 13 6 0 -3.445919 -0.375374 -0.487790 14 8 0 -4.640823 -0.144838 -0.270943 15 1 0 -3.071987 -0.510565 -1.521142 16 1 0 -2.859595 -0.360749 1.579935 17 1 0 -0.769688 -1.825587 0.350704 18 1 0 -1.469338 1.816198 0.331206 19 1 0 0.161405 3.632612 0.058022 20 1 0 2.587141 3.098758 -0.256938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592952 0.5098042 0.3715082 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8753548157 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000002 -0.000082 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 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(UB3LYP) = -627.391064923 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0436, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011539 -0.000004836 0.000010773 2 6 0.000007820 0.000005394 -0.000004250 3 6 -0.000012253 0.000000047 0.000000347 4 6 0.000026744 -0.000003516 0.000021205 5 6 -0.000026145 0.000002502 0.000002393 6 6 0.000019007 0.000002893 -0.000022024 7 1 0.000000109 -0.000000483 0.000004001 8 7 0.000009718 -0.000010386 0.000004126 9 8 0.000005509 -0.000006580 0.000005854 10 8 -0.000008624 0.000009099 -0.000012742 11 6 -0.000014688 0.000006996 -0.000044295 12 6 -0.000000011 0.000001672 0.000047036 13 6 0.000006001 0.000000697 0.000001538 14 8 -0.000000210 -0.000005230 -0.000003789 15 1 -0.000001829 0.000000400 -0.000004853 16 1 -0.000001546 0.000003615 -0.000012887 17 1 0.000003105 -0.000001972 0.000003061 18 1 -0.000000301 -0.000001558 0.000001062 19 1 -0.000000045 -0.000003347 0.000000546 20 1 -0.000000819 0.000004593 0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047036 RMS 0.000012056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027512 RMS 0.000006632 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.21D-08 DEPred=-3.23D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 4.55D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00176 0.01183 0.01284 0.01566 0.01739 Eigenvalues --- 0.01890 0.01998 0.02027 0.02076 0.02105 Eigenvalues --- 0.02128 0.02148 0.02169 0.02210 0.02786 Eigenvalues --- 0.06807 0.10557 0.15202 0.15615 0.15997 Eigenvalues --- 0.16008 0.16014 0.16039 0.16349 0.20686 Eigenvalues --- 0.21927 0.22033 0.22261 0.22383 0.24604 Eigenvalues --- 0.25045 0.26654 0.32058 0.32379 0.34876 Eigenvalues --- 0.35145 0.35315 0.35333 0.35409 0.35598 Eigenvalues --- 0.36519 0.37393 0.39152 0.41611 0.43289 Eigenvalues --- 0.44418 0.46214 0.46887 0.48309 0.53658 Eigenvalues --- 0.66814 0.78983 0.88503 0.95325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.16632513D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.74926 -0.74926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057770 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65116 -0.00000 0.00001 -0.00000 0.00000 2.65116 R2 2.63040 0.00001 -0.00000 0.00002 0.00002 2.63042 R3 2.05083 -0.00000 -0.00000 -0.00000 -0.00000 2.05083 R4 2.60960 -0.00000 -0.00000 -0.00001 -0.00001 2.60959 R5 2.05258 0.00000 -0.00000 0.00000 -0.00000 2.05258 R6 2.70609 0.00001 -0.00001 0.00001 0.00001 2.70610 R7 2.05149 0.00000 -0.00000 0.00000 0.00000 2.05149 R8 2.72058 0.00001 -0.00001 0.00002 0.00000 2.72058 R9 2.67118 -0.00002 0.00000 -0.00003 -0.00003 2.67115 R10 2.63303 -0.00001 0.00001 -0.00001 -0.00000 2.63303 R11 2.77549 0.00001 -0.00004 0.00001 -0.00002 2.77547 R12 2.04514 -0.00000 -0.00000 -0.00001 -0.00001 2.04513 R13 2.33522 0.00001 0.00001 -0.00001 0.00001 2.33523 R14 2.32944 0.00002 0.00001 0.00000 0.00001 2.32945 R15 2.76381 0.00003 -0.00002 0.00006 0.00004 2.76385 R16 2.04975 0.00000 0.00000 -0.00000 0.00000 2.04976 R17 2.71801 0.00000 0.00002 0.00000 0.00002 2.71802 R18 2.06338 -0.00000 -0.00000 -0.00001 -0.00001 2.06336 R19 2.33591 -0.00000 -0.00000 -0.00001 -0.00001 2.33590 R20 2.09233 0.00000 -0.00000 0.00001 0.00000 2.09233 A1 2.08498 -0.00000 -0.00000 -0.00000 -0.00000 2.08498 A2 2.10705 -0.00000 0.00000 -0.00001 -0.00001 2.10704 A3 2.09116 0.00000 0.00000 0.00001 0.00001 2.09117 A4 2.09630 0.00001 0.00001 0.00002 0.00002 2.09632 A5 2.09777 -0.00000 -0.00000 -0.00001 -0.00001 2.09776 A6 2.08912 -0.00000 -0.00001 -0.00001 -0.00002 2.08910 A7 2.14321 -0.00000 -0.00001 -0.00001 -0.00001 2.14320 A8 2.08847 0.00000 -0.00001 0.00000 -0.00000 2.08847 A9 2.05150 0.00000 0.00001 0.00000 0.00002 2.05152 A10 2.01134 -0.00001 0.00000 -0.00002 -0.00002 2.01132 A11 2.07258 0.00001 0.00004 0.00002 0.00006 2.07265 A12 2.19920 -0.00000 -0.00004 -0.00001 -0.00005 2.19915 A13 2.12051 0.00001 0.00001 0.00003 0.00004 2.12055 A14 2.14896 -0.00001 -0.00001 -0.00002 -0.00003 2.14893 A15 2.01371 -0.00000 -0.00000 -0.00001 -0.00001 2.01370 A16 2.11001 -0.00001 -0.00001 -0.00002 -0.00003 2.10998 A17 2.11220 0.00000 0.00000 0.00001 0.00002 2.11221 A18 2.06097 0.00000 0.00001 0.00001 0.00002 2.06099 A19 2.07986 -0.00000 -0.00001 -0.00001 -0.00002 2.07984 A20 2.05469 -0.00001 -0.00001 -0.00002 -0.00002 2.05467 A21 2.14861 0.00001 0.00002 0.00002 0.00004 2.14866 A22 2.16825 0.00000 0.00002 -0.00000 0.00002 2.16827 A23 2.06677 0.00000 -0.00001 0.00003 0.00002 2.06679 A24 2.04801 -0.00001 -0.00001 -0.00003 -0.00004 2.04797 A25 2.16969 -0.00002 0.00003 -0.00009 -0.00005 2.16963 A26 2.09367 -0.00000 0.00002 -0.00002 0.00000 2.09368 A27 2.01808 0.00002 -0.00005 0.00010 0.00005 2.01813 A28 2.14018 0.00001 -0.00001 0.00004 0.00003 2.14021 A29 2.03354 -0.00001 0.00001 -0.00004 -0.00003 2.03351 A30 2.10943 -0.00000 -0.00000 0.00001 0.00001 2.10943 D1 -0.00120 0.00000 -0.00005 0.00009 0.00003 -0.00116 D2 3.14029 0.00000 -0.00004 0.00010 0.00005 3.14035 D3 3.13954 0.00000 -0.00005 0.00009 0.00004 3.13958 D4 -0.00215 0.00000 -0.00004 0.00010 0.00006 -0.00209 D5 0.00476 -0.00000 0.00008 -0.00004 0.00005 0.00480 D6 -3.13857 -0.00000 0.00008 -0.00008 0.00001 -3.13856 D7 -3.13599 -0.00000 0.00008 -0.00004 0.00004 -3.13595 D8 0.00387 -0.00000 0.00008 -0.00008 -0.00000 0.00387 D9 -0.00269 -0.00000 -0.00004 -0.00001 -0.00005 -0.00274 D10 3.13956 -0.00000 -0.00002 -0.00004 -0.00006 3.13950 D11 3.13900 -0.00000 -0.00005 -0.00002 -0.00007 3.13893 D12 -0.00193 -0.00000 -0.00003 -0.00005 -0.00008 -0.00201 D13 0.00288 -0.00000 0.00009 -0.00010 -0.00001 0.00287 D14 3.13263 -0.00000 0.00002 -0.00022 -0.00020 3.13243 D15 -3.13936 -0.00000 0.00008 -0.00008 -0.00000 -3.13937 D16 -0.00961 -0.00000 0.00000 -0.00019 -0.00019 -0.00981 D17 0.00072 0.00000 -0.00006 0.00015 0.00009 0.00081 D18 -3.13923 0.00000 -0.00007 0.00020 0.00013 -3.13910 D19 -3.12804 0.00001 0.00002 0.00027 0.00029 -3.12774 D20 0.01520 0.00001 0.00001 0.00033 0.00033 0.01553 D21 -0.01084 0.00000 0.00001 0.00012 0.00013 -0.01072 D22 -3.13300 0.00000 -0.00004 0.00012 0.00009 -3.13291 D23 3.11751 -0.00000 -0.00007 -0.00001 -0.00008 3.11743 D24 -0.00465 0.00000 -0.00012 -0.00000 -0.00012 -0.00477 D25 -0.00453 -0.00000 -0.00002 -0.00009 -0.00011 -0.00464 D26 3.13875 -0.00000 -0.00003 -0.00005 -0.00007 3.13868 D27 3.13554 -0.00000 -0.00001 -0.00013 -0.00014 3.13539 D28 -0.00437 -0.00000 -0.00001 -0.00009 -0.00011 -0.00447 D29 0.11834 0.00000 0.00146 0.00012 0.00158 0.11992 D30 -3.03001 0.00001 0.00140 0.00010 0.00150 -3.02851 D31 -3.02171 0.00000 0.00145 0.00017 0.00161 -3.02009 D32 0.11314 0.00001 0.00139 0.00014 0.00153 0.11467 D33 1.61310 0.00000 -0.00099 0.00021 -0.00077 1.61232 D34 -1.59482 0.00000 -0.00086 0.00014 -0.00073 -1.59555 D35 -1.54774 0.00000 -0.00094 0.00021 -0.00073 -1.54848 D36 1.52752 0.00000 -0.00082 0.00013 -0.00069 1.52684 D37 3.11087 -0.00000 0.00024 -0.00007 0.00017 3.11104 D38 -0.03903 -0.00000 0.00021 -0.00008 0.00013 -0.03890 D39 0.03301 0.00000 0.00011 0.00001 0.00013 0.03313 D40 -3.11689 0.00000 0.00009 -0.00000 0.00009 -3.11680 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-2.083170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023740 0.001612 0.036852 2 6 0 0.108840 -0.165500 1.427195 3 6 0 1.343199 -0.227797 2.043201 4 6 0 2.576126 -0.131808 1.321181 5 6 0 2.442381 0.039179 -0.102028 6 6 0 1.191879 0.105078 -0.713007 7 1 0 1.155644 0.237263 -1.786530 8 7 0 3.592510 0.153741 -1.008231 9 8 0 4.730952 -0.024846 -0.561986 10 8 0 3.366748 0.419291 -2.190620 11 6 0 3.791667 -0.194974 2.039847 12 6 0 3.882125 -0.340960 3.492296 13 6 0 3.990637 -1.602173 4.175174 14 8 0 4.096963 -1.687853 5.403713 15 1 0 3.966356 -2.510477 3.542466 16 1 0 3.931933 0.545828 4.127386 17 1 0 4.722184 -0.113484 1.488451 18 1 0 1.400518 -0.355291 3.119767 19 1 0 -0.795077 -0.246385 2.024002 20 1 0 -0.941029 0.050002 -0.457767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402934 0.000000 3 C 2.412268 1.380936 0.000000 4 C 2.860416 2.469792 1.432004 0.000000 5 C 2.422916 2.797469 2.425178 1.439670 0.000000 6 C 1.391956 2.413846 2.780358 2.471878 1.393339 7 H 2.159041 3.403829 3.862422 3.436838 2.128961 8 N 3.721755 4.262531 3.810015 2.557487 1.468715 9 O 4.745224 5.033939 4.278442 2.863745 2.335213 10 O 4.038786 4.903522 4.736952 3.641640 2.315416 11 C 4.271758 3.733554 2.448691 1.413510 2.542250 12 C 5.190817 4.305009 2.925547 2.542266 3.890570 13 C 5.952656 4.968275 3.666489 3.508288 4.835865 14 O 6.946124 5.833984 4.583451 4.626152 6.002789 15 H 5.843299 4.985350 3.786737 3.539055 4.701658 16 H 5.683539 4.734242 3.412311 3.189386 4.512583 17 H 4.918919 4.614044 3.426128 2.152645 2.783960 18 H 3.395183 2.137580 1.085603 2.160303 3.408966 19 H 2.163499 1.086180 2.138443 3.445591 3.883643 20 H 1.085250 2.168352 3.398487 3.945643 3.402078 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 N 2.419206 2.559500 0.000000 9 O 3.544676 3.788276 1.235750 0.000000 10 O 2.648042 2.255084 1.232691 2.170427 0.000000 11 C 3.798308 4.666542 3.074419 2.771415 4.295897 12 C 5.012080 5.969426 4.536888 4.154232 5.756659 13 C 5.885751 6.852928 5.487206 5.047446 6.708120 14 O 7.004883 8.003563 6.690215 6.225521 7.914996 15 H 5.713834 6.621811 5.286460 4.858960 6.466169 16 H 5.579567 6.540443 5.161735 4.791066 6.344497 17 H 4.166203 4.854764 2.753361 2.052371 3.956844 18 H 3.865958 4.948013 4.701522 4.975570 5.715439 19 H 3.400403 4.308060 5.348407 6.105196 5.960449 20 H 2.148831 2.489320 4.568014 5.673432 4.657907 11 12 13 14 15 11 C 0.000000 12 C 1.462567 0.000000 13 C 2.565037 1.438317 0.000000 14 O 3.692897 2.348147 1.236105 0.000000 15 H 2.765851 2.171731 1.107215 2.039119 0.000000 16 H 2.219522 1.091885 2.149334 2.577902 3.111963 17 H 1.084684 2.184683 3.157504 4.266007 3.245894 18 H 2.628597 2.509453 3.062240 3.776632 3.377429 19 H 4.587060 4.903167 5.419295 6.118197 5.486629 20 H 5.356912 6.246492 6.965282 7.922023 6.829374 16 17 18 19 20 16 H 0.000000 17 H 2.832519 0.000000 18 H 2.869734 3.708521 0.000000 19 H 5.234161 5.544786 2.456257 0.000000 20 H 6.709339 5.990532 4.294864 2.503662 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857973 2.304271 -0.134315 2 6 0 0.497837 2.600024 0.041141 3 6 0 -0.419104 1.578796 0.193776 4 6 0 -0.049042 0.195509 0.179367 5 6 0 1.355588 -0.062337 -0.002785 6 6 0 2.273003 0.975740 -0.151581 7 1 0 3.316161 0.718960 -0.282434 8 7 0 1.923918 -1.415892 -0.047689 9 8 0 1.162245 -2.388979 -0.053535 10 8 0 3.151502 -1.521455 -0.085381 11 6 0 -1.056951 -0.779875 0.354745 12 6 0 -2.471253 -0.472808 0.565838 13 6 0 -3.445728 -0.375296 -0.487559 14 8 0 -4.640648 -0.144798 -0.270780 15 1 0 -3.071648 -0.510034 -1.520919 16 1 0 -2.859591 -0.361703 1.580264 17 1 0 -0.769406 -1.825745 0.351088 18 1 0 -1.469540 1.816032 0.331024 19 1 0 0.161040 3.632536 0.057670 20 1 0 2.586842 3.098911 -0.257055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593359 0.5098322 0.3715268 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8808668796 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000024 0.000002 -0.000024 Ang= -0.00 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0436 S= 1.0145 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(UB3LYP) = -627.391064955 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006939 -0.000002726 0.000008863 2 6 0.000002525 0.000003810 -0.000005757 3 6 -0.000004590 -0.000001644 0.000001425 4 6 0.000016469 0.000004496 0.000012651 5 6 -0.000027292 0.000001658 0.000002404 6 6 0.000014731 0.000000831 -0.000008633 7 1 -0.000000270 -0.000000372 0.000001145 8 7 0.000011079 -0.000006020 0.000000235 9 8 0.000000400 -0.000004562 -0.000000671 10 8 -0.000000433 0.000005721 -0.000005044 11 6 -0.000009089 0.000003622 -0.000026360 12 6 -0.000000265 -0.000004594 0.000034318 13 6 0.000010949 0.000003349 -0.000002917 14 8 -0.000000662 -0.000003265 -0.000001981 15 1 -0.000002829 0.000000450 -0.000003358 16 1 -0.000006204 0.000005213 -0.000009865 17 1 0.000003156 -0.000006449 0.000000964 18 1 0.000000630 -0.000001040 0.000000504 19 1 -0.000000701 -0.000001252 0.000000280 20 1 -0.000000666 0.000002774 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034318 RMS 0.000008510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017978 RMS 0.000004696 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.19D-08 DEPred=-2.08D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.51D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00136 0.01155 0.01204 0.01442 0.01722 Eigenvalues --- 0.01888 0.01971 0.01999 0.02064 0.02102 Eigenvalues --- 0.02129 0.02138 0.02162 0.02209 0.03113 Eigenvalues --- 0.06831 0.10554 0.15042 0.15551 0.15858 Eigenvalues --- 0.15998 0.16008 0.16021 0.16111 0.19790 Eigenvalues --- 0.21667 0.21986 0.22113 0.22337 0.23803 Eigenvalues --- 0.25077 0.26490 0.31086 0.32276 0.34901 Eigenvalues --- 0.35100 0.35315 0.35334 0.35413 0.35669 Eigenvalues --- 0.36562 0.37004 0.39086 0.42068 0.43296 Eigenvalues --- 0.44519 0.45652 0.47085 0.47600 0.54453 Eigenvalues --- 0.66823 0.79343 0.87599 0.95327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.55417581D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.92994 -0.92994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056246 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65116 -0.00000 0.00000 -0.00001 -0.00000 2.65116 R2 2.63042 0.00001 0.00002 0.00001 0.00003 2.63044 R3 2.05083 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R4 2.60959 0.00000 -0.00001 0.00000 -0.00000 2.60959 R5 2.05258 0.00000 -0.00000 0.00000 0.00000 2.05258 R6 2.70610 0.00000 0.00001 0.00000 0.00001 2.70611 R7 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 R8 2.72058 0.00000 0.00000 0.00001 0.00001 2.72059 R9 2.67115 -0.00001 -0.00003 -0.00002 -0.00005 2.67110 R10 2.63303 -0.00001 -0.00000 -0.00002 -0.00002 2.63301 R11 2.77547 0.00001 -0.00002 0.00003 0.00001 2.77547 R12 2.04513 -0.00000 -0.00001 -0.00000 -0.00001 2.04513 R13 2.33523 0.00000 0.00001 -0.00000 0.00000 2.33523 R14 2.32945 0.00001 0.00001 0.00000 0.00001 2.32946 R15 2.76385 0.00002 0.00004 0.00003 0.00007 2.76392 R16 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R17 2.71802 -0.00000 0.00002 -0.00001 0.00000 2.71803 R18 2.06336 -0.00000 -0.00001 -0.00000 -0.00001 2.06335 R19 2.33590 -0.00000 -0.00001 -0.00000 -0.00001 2.33589 R20 2.09233 0.00000 0.00000 0.00000 0.00001 2.09234 A1 2.08498 0.00000 -0.00000 -0.00000 -0.00000 2.08498 A2 2.10704 -0.00000 -0.00001 -0.00000 -0.00001 2.10703 A3 2.09117 0.00000 0.00001 0.00000 0.00001 2.09118 A4 2.09632 0.00000 0.00002 0.00001 0.00003 2.09635 A5 2.09776 -0.00000 -0.00001 -0.00001 -0.00001 2.09775 A6 2.08910 -0.00000 -0.00002 -0.00000 -0.00002 2.08908 A7 2.14320 -0.00000 -0.00001 -0.00000 -0.00002 2.14318 A8 2.08847 0.00000 -0.00000 0.00001 0.00000 2.08847 A9 2.05152 0.00000 0.00002 -0.00000 0.00001 2.05153 A10 2.01132 -0.00000 -0.00001 -0.00001 -0.00002 2.01130 A11 2.07265 0.00001 0.00006 0.00001 0.00007 2.07272 A12 2.19915 -0.00000 -0.00005 0.00000 -0.00005 2.19910 A13 2.12055 0.00001 0.00004 0.00002 0.00005 2.12061 A14 2.14893 -0.00001 -0.00003 -0.00002 -0.00005 2.14888 A15 2.01370 0.00000 -0.00001 0.00000 -0.00000 2.01369 A16 2.10998 -0.00001 -0.00003 -0.00001 -0.00004 2.10994 A17 2.11221 0.00000 0.00001 0.00001 0.00002 2.11224 A18 2.06099 0.00000 0.00001 0.00001 0.00002 2.06101 A19 2.07984 -0.00000 -0.00002 -0.00000 -0.00002 2.07982 A20 2.05467 0.00000 -0.00002 -0.00000 -0.00002 2.05464 A21 2.14866 -0.00000 0.00004 0.00000 0.00005 2.14870 A22 2.16827 0.00000 0.00001 -0.00000 0.00001 2.16828 A23 2.06679 0.00000 0.00002 0.00002 0.00004 2.06683 A24 2.04797 -0.00000 -0.00003 -0.00002 -0.00005 2.04792 A25 2.16963 -0.00001 -0.00005 -0.00005 -0.00010 2.16954 A26 2.09368 -0.00001 0.00000 -0.00003 -0.00003 2.09365 A27 2.01813 0.00002 0.00005 0.00008 0.00012 2.01826 A28 2.14021 0.00001 0.00002 0.00002 0.00005 2.14026 A29 2.03351 -0.00001 -0.00003 -0.00003 -0.00006 2.03345 A30 2.10943 -0.00000 0.00001 0.00000 0.00001 2.10944 D1 -0.00116 0.00000 0.00003 0.00005 0.00008 -0.00109 D2 3.14035 0.00000 0.00005 0.00005 0.00010 3.14045 D3 3.13958 0.00000 0.00004 0.00004 0.00008 3.13966 D4 -0.00209 0.00000 0.00006 0.00004 0.00010 -0.00200 D5 0.00480 -0.00000 0.00004 -0.00002 0.00002 0.00482 D6 -3.13856 -0.00000 0.00001 -0.00006 -0.00005 -3.13861 D7 -3.13595 -0.00000 0.00003 -0.00001 0.00002 -3.13593 D8 0.00387 -0.00000 -0.00000 -0.00005 -0.00005 0.00382 D9 -0.00274 0.00000 -0.00005 0.00001 -0.00004 -0.00278 D10 3.13950 -0.00000 -0.00005 -0.00001 -0.00006 3.13944 D11 3.13893 -0.00000 -0.00006 0.00000 -0.00006 3.13887 D12 -0.00201 -0.00000 -0.00007 -0.00002 -0.00009 -0.00210 D13 0.00287 -0.00000 -0.00001 -0.00008 -0.00009 0.00278 D14 3.13243 -0.00000 -0.00019 -0.00011 -0.00030 3.13213 D15 -3.13937 -0.00000 -0.00000 -0.00006 -0.00006 -3.13943 D16 -0.00981 -0.00000 -0.00018 -0.00009 -0.00027 -0.01008 D17 0.00081 0.00000 0.00008 0.00010 0.00019 0.00100 D18 -3.13910 0.00000 0.00012 0.00013 0.00025 -3.13885 D19 -3.12774 0.00000 0.00027 0.00014 0.00041 -3.12733 D20 0.01553 0.00000 0.00031 0.00017 0.00048 0.01601 D21 -0.01072 -0.00000 0.00012 -0.00003 0.00009 -0.01062 D22 -3.13291 0.00000 0.00008 0.00000 0.00009 -3.13283 D23 3.11743 -0.00000 -0.00008 -0.00006 -0.00014 3.11728 D24 -0.00477 -0.00000 -0.00011 -0.00003 -0.00015 -0.00492 D25 -0.00464 -0.00000 -0.00010 -0.00005 -0.00016 -0.00480 D26 3.13868 -0.00000 -0.00007 -0.00002 -0.00009 3.13859 D27 3.13539 -0.00000 -0.00013 -0.00008 -0.00022 3.13518 D28 -0.00447 -0.00000 -0.00010 -0.00005 -0.00015 -0.00463 D29 0.11992 0.00000 0.00147 0.00010 0.00157 0.12149 D30 -3.02851 0.00000 0.00139 0.00009 0.00148 -3.02703 D31 -3.02009 0.00000 0.00150 0.00013 0.00163 -3.01846 D32 0.11467 0.00001 0.00142 0.00012 0.00154 0.11621 D33 1.61232 0.00001 -0.00072 0.00035 -0.00037 1.61195 D34 -1.59555 0.00001 -0.00068 0.00028 -0.00040 -1.59595 D35 -1.54848 0.00001 -0.00068 0.00032 -0.00037 -1.54884 D36 1.52684 0.00000 -0.00064 0.00025 -0.00039 1.52645 D37 3.11104 -0.00000 0.00016 -0.00008 0.00007 3.11111 D38 -0.03890 -0.00000 0.00012 -0.00010 0.00002 -0.03888 D39 0.03313 0.00000 0.00012 -0.00002 0.00010 0.03323 D40 -3.11680 -0.00000 0.00008 -0.00003 0.00005 -3.11675 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003954 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.777093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023734 0.001629 0.036844 2 6 0 0.108833 -0.165718 1.427159 3 6 0 1.343169 -0.228062 2.043199 4 6 0 2.576112 -0.131933 1.321214 5 6 0 2.442354 0.039129 -0.101991 6 6 0 1.191888 0.105190 -0.713005 7 1 0 1.155680 0.237512 -1.786509 8 7 0 3.592524 0.153522 -1.008169 9 8 0 4.730796 -0.026938 -0.562242 10 8 0 3.366910 0.420734 -2.190217 11 6 0 3.791665 -0.194782 2.039839 12 6 0 3.882213 -0.340690 3.492325 13 6 0 3.990606 -1.601941 4.175156 14 8 0 4.096943 -1.687734 5.403683 15 1 0 3.966165 -2.510188 3.542369 16 1 0 3.932206 0.546144 4.127323 17 1 0 4.722173 -0.113104 1.488451 18 1 0 1.400457 -0.355678 3.119753 19 1 0 -0.795093 -0.246771 2.023931 20 1 0 -0.941041 0.050123 -0.457753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402933 0.000000 3 C 2.412287 1.380934 0.000000 4 C 2.860434 2.469784 1.432010 0.000000 5 C 2.422892 2.797425 2.425168 1.439676 0.000000 6 C 1.391971 2.413856 2.780397 2.471912 1.393329 7 H 2.159064 3.403842 3.862457 3.436867 2.128963 8 N 3.721745 4.262492 3.809993 2.557459 1.468718 9 O 4.745119 5.033837 4.278410 2.863755 2.335201 10 O 4.038846 4.903509 4.736905 3.641558 2.315407 11 C 4.271753 3.733560 2.448724 1.413485 2.542202 12 C 5.190895 4.305104 2.925644 2.542283 3.890574 13 C 5.952574 4.968137 3.666293 3.508091 4.835720 14 O 6.946074 5.833892 4.583314 4.626013 6.002681 15 H 5.843004 4.984944 3.786254 3.538626 4.701317 16 H 5.683719 4.734534 3.412635 3.189518 4.512629 17 H 4.918908 4.614047 3.426168 2.152649 2.783928 18 H 3.395197 2.137581 1.085604 2.160318 3.408968 19 H 2.163491 1.086181 2.138431 3.445581 3.883600 20 H 1.085250 2.168344 3.398494 3.945660 3.402065 6 7 8 9 10 6 C 0.000000 7 H 1.082234 0.000000 8 N 2.419196 2.559507 0.000000 9 O 3.544581 3.788168 1.235751 0.000000 10 O 2.648101 2.255236 1.232697 2.170461 0.000000 11 C 3.798285 4.666501 3.074300 2.771455 4.295654 12 C 5.012131 5.969454 4.536806 4.154281 5.756439 13 C 5.885681 6.852871 5.486982 5.046925 6.708069 14 O 7.004841 8.003528 6.690030 6.225132 7.914917 15 H 5.713582 6.621602 5.286052 4.857882 6.466216 16 H 5.579655 6.540470 5.161667 4.791470 6.344020 17 H 4.166170 4.854705 2.753235 2.052520 3.956554 18 H 3.865998 4.948050 4.701508 4.975572 5.715377 19 H 3.400410 4.308073 5.348368 6.105085 5.960442 20 H 2.148854 2.489366 4.568025 5.673323 4.658028 11 12 13 14 15 11 C 0.000000 12 C 1.462602 0.000000 13 C 2.565006 1.438319 0.000000 14 O 3.692905 2.348175 1.236101 0.000000 15 H 2.765711 2.171699 1.107218 2.039124 0.000000 16 H 2.219530 1.091877 2.149411 2.578070 3.111992 17 H 1.084687 2.184683 3.157564 4.266078 3.245942 18 H 2.628684 2.509611 3.062012 3.776473 3.376889 19 H 4.587080 4.903284 5.419148 6.118097 5.486191 20 H 5.356906 6.246569 6.965221 7.921985 6.829116 16 17 18 19 20 16 H 0.000000 17 H 2.832367 0.000000 18 H 2.870232 3.708610 0.000000 19 H 5.234532 5.544802 2.456242 0.000000 20 H 6.709507 5.990521 4.294861 2.503637 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858048 2.304229 -0.134421 2 6 0 0.497888 2.600012 0.040789 3 6 0 -0.419108 1.578841 0.193457 4 6 0 -0.049070 0.195539 0.179281 5 6 0 1.355572 -0.062329 -0.002788 6 6 0 2.273066 0.975676 -0.151506 7 1 0 3.316227 0.718848 -0.282210 8 7 0 1.923802 -1.415926 -0.047763 9 8 0 1.161996 -2.388897 -0.055443 10 8 0 3.151435 -1.521586 -0.083754 11 6 0 -1.056882 -0.779842 0.355026 12 6 0 -2.471218 -0.472817 0.566196 13 6 0 -3.445632 -0.375254 -0.487256 14 8 0 -4.640565 -0.144734 -0.270597 15 1 0 -3.071428 -0.509934 -1.520583 16 1 0 -2.859500 -0.361842 1.580651 17 1 0 -0.769314 -1.825709 0.351620 18 1 0 -1.469550 1.816133 0.330573 19 1 0 0.161101 3.632532 0.057080 20 1 0 2.586936 3.098859 -0.257110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593468 0.5098534 0.3715386 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8838716346 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000012 Ang= -0.00 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391064978 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000192 0.000000372 0.000003940 2 6 -0.000003262 0.000001106 -0.000004744 3 6 0.000004699 -0.000001339 0.000001758 4 6 -0.000001343 0.000010495 -0.000000390 5 6 -0.000016001 0.000000039 0.000001825 6 6 0.000004876 -0.000002652 0.000005720 7 1 -0.000000601 0.000000224 -0.000001710 8 7 0.000006577 0.000000146 -0.000002619 9 8 -0.000003586 -0.000003077 -0.000006570 10 8 0.000006373 0.000002319 0.000003579 11 6 0.000001517 -0.000000558 0.000000994 12 6 0.000000070 -0.000006989 0.000008032 13 6 0.000010338 0.000003829 -0.000005420 14 8 0.000000036 -0.000000346 0.000000275 15 1 -0.000001956 0.000000149 -0.000000687 16 1 -0.000009336 0.000004021 -0.000002796 17 1 0.000001788 -0.000009420 -0.000001408 18 1 0.000001107 0.000000093 -0.000000123 19 1 -0.000000826 0.000001237 0.000000066 20 1 -0.000000281 0.000000351 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016001 RMS 0.000004418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010983 RMS 0.000003103 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.26D-08 DEPred=-1.78D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.36D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00107 0.00977 0.01195 0.01374 0.01710 Eigenvalues --- 0.01884 0.01925 0.02000 0.02060 0.02105 Eigenvalues --- 0.02131 0.02133 0.02161 0.02209 0.03156 Eigenvalues --- 0.06778 0.10552 0.14507 0.15579 0.15893 Eigenvalues --- 0.16000 0.16008 0.16020 0.16088 0.20000 Eigenvalues --- 0.21758 0.21997 0.22155 0.22370 0.23923 Eigenvalues --- 0.25098 0.26725 0.31083 0.32282 0.34909 Eigenvalues --- 0.35132 0.35315 0.35336 0.35415 0.35669 Eigenvalues --- 0.36723 0.37306 0.39160 0.42018 0.43280 Eigenvalues --- 0.44678 0.45702 0.47232 0.47547 0.55379 Eigenvalues --- 0.66851 0.79929 0.89155 0.95338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.58649632D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82696 -0.82696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051288 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65116 -0.00000 -0.00000 -0.00000 -0.00001 2.65115 R2 2.63044 0.00000 0.00002 0.00000 0.00002 2.63047 R3 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R4 2.60959 0.00000 -0.00000 0.00001 0.00000 2.60959 R5 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R6 2.70611 -0.00000 0.00001 -0.00000 0.00000 2.70611 R7 2.05149 -0.00000 0.00000 0.00000 0.00000 2.05150 R8 2.72059 -0.00000 0.00001 -0.00000 0.00001 2.72060 R9 2.67110 0.00000 -0.00004 0.00001 -0.00003 2.67107 R10 2.63301 -0.00001 -0.00002 -0.00001 -0.00002 2.63299 R11 2.77547 0.00001 0.00000 0.00002 0.00002 2.77550 R12 2.04513 0.00000 -0.00001 0.00000 -0.00000 2.04512 R13 2.33523 -0.00001 0.00000 -0.00000 -0.00000 2.33523 R14 2.32946 -0.00000 0.00001 -0.00000 0.00001 2.32947 R15 2.76392 -0.00000 0.00006 0.00000 0.00006 2.76397 R16 2.04976 0.00000 0.00000 0.00000 0.00001 2.04977 R17 2.71803 -0.00001 0.00000 -0.00001 -0.00001 2.71802 R18 2.06335 0.00000 -0.00001 0.00000 -0.00001 2.06334 R19 2.33589 0.00000 -0.00001 0.00000 -0.00000 2.33589 R20 2.09234 0.00000 0.00001 -0.00000 0.00000 2.09234 A1 2.08498 0.00000 -0.00000 0.00000 -0.00000 2.08497 A2 2.10703 -0.00000 -0.00001 0.00000 -0.00001 2.10702 A3 2.09118 -0.00000 0.00001 -0.00000 0.00001 2.09119 A4 2.09635 -0.00000 0.00003 -0.00000 0.00002 2.09638 A5 2.09775 -0.00000 -0.00001 -0.00000 -0.00001 2.09774 A6 2.08908 0.00000 -0.00001 0.00000 -0.00001 2.08907 A7 2.14318 -0.00000 -0.00001 -0.00000 -0.00001 2.14317 A8 2.08847 0.00000 0.00000 0.00000 0.00001 2.08848 A9 2.05153 -0.00000 0.00001 -0.00000 0.00001 2.05154 A10 2.01130 0.00000 -0.00002 0.00000 -0.00002 2.01128 A11 2.07272 -0.00000 0.00006 -0.00001 0.00005 2.07277 A12 2.19910 0.00000 -0.00004 0.00000 -0.00003 2.19906 A13 2.12061 0.00000 0.00005 0.00000 0.00005 2.12065 A14 2.14888 -0.00001 -0.00004 -0.00001 -0.00005 2.14883 A15 2.01369 0.00000 -0.00000 0.00001 0.00000 2.01370 A16 2.10994 0.00000 -0.00003 0.00000 -0.00003 2.10991 A17 2.11224 -0.00000 0.00002 -0.00000 0.00002 2.11225 A18 2.06101 -0.00000 0.00002 0.00000 0.00002 2.06103 A19 2.07982 0.00000 -0.00002 -0.00000 -0.00002 2.07980 A20 2.05464 0.00001 -0.00002 0.00000 -0.00002 2.05463 A21 2.14870 -0.00001 0.00004 -0.00000 0.00004 2.14874 A22 2.16828 0.00000 0.00001 -0.00001 0.00000 2.16829 A23 2.06683 0.00000 0.00003 0.00000 0.00003 2.06686 A24 2.04792 -0.00000 -0.00004 0.00000 -0.00004 2.04788 A25 2.16954 -0.00000 -0.00008 -0.00000 -0.00008 2.16945 A26 2.09365 -0.00000 -0.00002 -0.00001 -0.00004 2.09361 A27 2.01826 0.00001 0.00010 0.00002 0.00012 2.01838 A28 2.14026 0.00000 0.00004 0.00000 0.00004 2.14030 A29 2.03345 -0.00000 -0.00005 -0.00000 -0.00005 2.03341 A30 2.10944 0.00000 0.00001 0.00000 0.00001 2.10945 D1 -0.00109 0.00000 0.00006 0.00000 0.00007 -0.00102 D2 3.14045 -0.00000 0.00008 -0.00001 0.00008 3.14052 D3 3.13966 -0.00000 0.00006 0.00000 0.00006 3.13972 D4 -0.00200 -0.00000 0.00008 -0.00001 0.00007 -0.00192 D5 0.00482 0.00000 0.00002 0.00000 0.00002 0.00484 D6 -3.13861 -0.00000 -0.00004 0.00000 -0.00004 -3.13865 D7 -3.13593 0.00000 0.00002 0.00000 0.00002 -3.13591 D8 0.00382 -0.00000 -0.00004 0.00000 -0.00004 0.00379 D9 -0.00278 0.00000 -0.00003 -0.00000 -0.00004 -0.00282 D10 3.13944 -0.00000 -0.00005 -0.00001 -0.00006 3.13938 D11 3.13887 0.00000 -0.00005 0.00000 -0.00005 3.13882 D12 -0.00210 0.00000 -0.00007 0.00000 -0.00007 -0.00217 D13 0.00278 -0.00000 -0.00007 0.00000 -0.00007 0.00270 D14 3.13213 -0.00000 -0.00025 -0.00002 -0.00027 3.13186 D15 -3.13943 -0.00000 -0.00005 0.00000 -0.00005 -3.13948 D16 -0.01008 -0.00000 -0.00022 -0.00002 -0.00024 -0.01032 D17 0.00100 0.00000 0.00015 0.00000 0.00016 0.00115 D18 -3.13885 0.00000 0.00021 -0.00000 0.00021 -3.13864 D19 -3.12733 0.00000 0.00034 0.00003 0.00037 -3.12697 D20 0.01601 0.00000 0.00039 0.00002 0.00042 0.01643 D21 -0.01062 -0.00000 0.00008 -0.00005 0.00003 -0.01060 D22 -3.13283 0.00000 0.00007 -0.00001 0.00007 -3.13276 D23 3.11728 -0.00000 -0.00012 -0.00007 -0.00019 3.11709 D24 -0.00492 -0.00000 -0.00012 -0.00003 -0.00015 -0.00507 D25 -0.00480 -0.00000 -0.00013 -0.00000 -0.00013 -0.00493 D26 3.13859 0.00000 -0.00008 -0.00000 -0.00008 3.13851 D27 3.13518 -0.00000 -0.00018 0.00000 -0.00018 3.13499 D28 -0.00463 -0.00000 -0.00013 0.00000 -0.00013 -0.00475 D29 0.12149 0.00000 0.00130 0.00008 0.00138 0.12287 D30 -3.02703 0.00000 0.00122 0.00008 0.00130 -3.02573 D31 -3.01846 0.00000 0.00135 0.00008 0.00143 -3.01703 D32 0.11621 0.00000 0.00128 0.00007 0.00135 0.11756 D33 1.61195 0.00001 -0.00031 0.00037 0.00006 1.61201 D34 -1.59595 0.00001 -0.00033 0.00034 0.00001 -1.59593 D35 -1.54884 0.00001 -0.00030 0.00033 0.00003 -1.54881 D36 1.52645 0.00001 -0.00032 0.00030 -0.00002 1.52643 D37 3.11111 -0.00000 0.00006 -0.00008 -0.00002 3.11110 D38 -0.03888 -0.00000 0.00002 -0.00006 -0.00004 -0.03892 D39 0.03323 0.00000 0.00008 -0.00005 0.00004 0.03327 D40 -3.11675 -0.00000 0.00004 -0.00003 0.00001 -3.11674 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.293251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023700 0.001734 0.036798 2 6 0 0.108769 -0.165839 1.427084 3 6 0 1.343078 -0.228289 2.043171 4 6 0 2.576046 -0.132090 1.321231 5 6 0 2.442305 0.039067 -0.101967 6 6 0 1.191885 0.105336 -0.713023 7 1 0 1.155719 0.237795 -1.786510 8 7 0 3.592539 0.153287 -1.008100 9 8 0 4.730643 -0.028869 -0.562436 10 8 0 3.367097 0.421986 -2.189847 11 6 0 3.791594 -0.194718 2.039849 12 6 0 3.882175 -0.340507 3.492375 13 6 0 3.990819 -1.601740 4.175191 14 8 0 4.097198 -1.687573 5.403709 15 1 0 3.966505 -2.509960 3.542354 16 1 0 3.932037 0.546404 4.127268 17 1 0 4.722110 -0.112923 1.488486 18 1 0 1.400323 -0.356025 3.119714 19 1 0 -0.795178 -0.246996 2.023812 20 1 0 -0.941068 0.050367 -0.457796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402930 0.000000 3 C 2.412302 1.380935 0.000000 4 C 2.860445 2.469777 1.432012 0.000000 5 C 2.422870 2.797387 2.425158 1.439678 0.000000 6 C 1.391984 2.413864 2.780426 2.471936 1.393317 7 H 2.159084 3.403853 3.862485 3.436888 2.128963 8 N 3.721746 4.262467 3.809978 2.557437 1.468729 9 O 4.745032 5.033754 4.278382 2.863765 2.335196 10 O 4.038919 4.903513 4.736871 3.641488 2.315408 11 C 4.271747 3.733566 2.448748 1.413467 2.542166 12 C 5.190950 4.305174 2.925713 2.542297 3.890578 13 C 5.952769 4.968321 3.666389 3.508068 4.835724 14 O 6.946285 5.834106 4.583438 4.626020 6.002702 15 H 5.843221 4.985117 3.786283 3.538507 4.701255 16 H 5.683635 4.734518 3.412670 3.189500 4.512551 17 H 4.918902 4.614053 3.426199 2.152657 2.783910 18 H 3.395210 2.137587 1.085605 2.160326 3.408966 19 H 2.163481 1.086182 2.138426 3.445573 3.883563 20 H 1.085249 2.168335 3.398501 3.945671 3.402051 6 7 8 9 10 6 C 0.000000 7 H 1.082232 0.000000 8 N 2.419197 2.559523 0.000000 9 O 3.544503 3.788080 1.235750 0.000000 10 O 2.648174 2.255394 1.232700 2.170483 0.000000 11 C 3.798266 4.666468 3.074203 2.771499 4.295445 12 C 5.012167 5.969474 4.536739 4.154336 5.756244 13 C 5.885812 6.852996 5.486826 5.046422 6.708070 14 O 7.004983 8.003661 6.689899 6.224744 7.914884 15 H 5.713714 6.621742 5.285770 4.856853 6.466353 16 H 5.579552 6.540333 5.161571 4.791872 6.343547 17 H 4.166146 4.854663 2.753133 2.052662 3.956302 18 H 3.866028 4.948079 4.701495 4.975569 5.715325 19 H 3.400415 4.308083 5.348344 6.104995 5.960453 20 H 2.148872 2.489403 4.568044 5.673230 4.658153 11 12 13 14 15 11 C 0.000000 12 C 1.462632 0.000000 13 C 2.564974 1.438316 0.000000 14 O 3.692908 2.348196 1.236099 0.000000 15 H 2.765586 2.171667 1.107220 2.039129 0.000000 16 H 2.219529 1.091873 2.149483 2.578223 3.112021 17 H 1.084690 2.184686 3.157490 4.266030 3.245781 18 H 2.628746 2.509722 3.062108 3.776611 3.376885 19 H 4.587098 4.903372 5.419367 6.118359 5.486402 20 H 5.356900 6.246624 6.965453 7.922235 6.829403 16 17 18 19 20 16 H 0.000000 17 H 2.832331 0.000000 18 H 2.870386 3.708675 0.000000 19 H 5.234556 5.544819 2.456240 0.000000 20 H 6.709398 5.990515 4.294862 2.503615 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858321 2.304107 -0.134533 2 6 0 0.498162 2.600030 0.040424 3 6 0 -0.418967 1.578980 0.193106 4 6 0 -0.049061 0.195638 0.179151 5 6 0 1.355574 -0.062365 -0.002803 6 6 0 2.273220 0.975501 -0.151436 7 1 0 3.316370 0.718547 -0.281979 8 7 0 1.923608 -1.416056 -0.047795 9 8 0 1.161606 -2.388858 -0.057088 10 8 0 3.151270 -1.521911 -0.082257 11 6 0 -1.056879 -0.779654 0.355212 12 6 0 -2.471210 -0.472529 0.566483 13 6 0 -3.445668 -0.375250 -0.486949 14 8 0 -4.640597 -0.144666 -0.270347 15 1 0 -3.071459 -0.510198 -1.520242 16 1 0 -2.859329 -0.361326 1.580970 17 1 0 -0.769383 -1.825545 0.352032 18 1 0 -1.469400 1.816400 0.330081 19 1 0 0.161471 3.632586 0.056498 20 1 0 2.587296 3.098665 -0.257171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593406 0.5098606 0.3715397 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8838029776 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000001 0.000035 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391064993 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004853 0.000002720 -0.000001091 2 6 -0.000006570 -0.000001063 -0.000002220 3 6 0.000010623 -0.000001087 0.000001322 4 6 -0.000015030 0.000015181 -0.000009830 5 6 -0.000001655 -0.000001579 0.000001113 6 6 -0.000003922 -0.000005141 0.000014221 7 1 -0.000000730 0.000000806 -0.000003362 8 7 0.000000395 0.000004224 -0.000003888 9 8 -0.000005502 -0.000002407 -0.000008895 10 8 0.000009072 0.000000180 0.000009516 11 6 0.000009814 -0.000003706 0.000021309 12 6 0.000000440 -0.000005538 -0.000015524 13 6 0.000008122 0.000002531 -0.000005510 14 8 0.000000594 0.000002051 0.000001695 15 1 -0.000000953 -0.000000257 0.000001627 16 1 -0.000010331 0.000001357 0.000003990 17 1 0.000000184 -0.000010626 -0.000003194 18 1 0.000001151 0.000000924 -0.000000439 19 1 -0.000000599 0.000002931 0.000000027 20 1 0.000000044 -0.000001500 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021309 RMS 0.000006514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013136 RMS 0.000004032 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.55D-08 DEPred=-1.29D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.86D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00076 0.00714 0.01197 0.01334 0.01699 Eigenvalues --- 0.01848 0.01896 0.02001 0.02057 0.02107 Eigenvalues --- 0.02129 0.02133 0.02160 0.02209 0.02737 Eigenvalues --- 0.06761 0.10552 0.15114 0.15619 0.15996 Eigenvalues --- 0.16008 0.16020 0.16075 0.16364 0.20708 Eigenvalues --- 0.21956 0.22089 0.22323 0.22510 0.24826 Eigenvalues --- 0.25148 0.27183 0.32114 0.32491 0.34909 Eigenvalues --- 0.35191 0.35315 0.35339 0.35416 0.35648 Eigenvalues --- 0.36679 0.38186 0.39688 0.41690 0.43280 Eigenvalues --- 0.44596 0.46471 0.47094 0.48835 0.55351 Eigenvalues --- 0.67032 0.80324 0.92151 0.95394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.72096136D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61193 -1.61193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084147 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 -0.00000 -0.00001 0.00000 -0.00001 2.65114 R2 2.63047 -0.00001 0.00004 -0.00001 0.00003 2.63050 R3 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R4 2.60959 0.00001 0.00000 0.00001 0.00001 2.60960 R5 2.05259 0.00000 0.00000 -0.00000 0.00000 2.05259 R6 2.70611 -0.00000 0.00001 -0.00001 -0.00000 2.70611 R7 2.05150 -0.00000 0.00000 -0.00000 0.00000 2.05150 R8 2.72060 -0.00000 0.00001 -0.00001 -0.00000 2.72059 R9 2.67107 0.00001 -0.00005 0.00002 -0.00003 2.67103 R10 2.63299 -0.00000 -0.00004 0.00000 -0.00004 2.63295 R11 2.77550 0.00001 0.00003 -0.00000 0.00003 2.77552 R12 2.04512 0.00000 -0.00000 0.00000 0.00000 2.04512 R13 2.33523 -0.00001 -0.00000 -0.00000 -0.00001 2.33522 R14 2.32947 -0.00001 0.00001 -0.00001 0.00000 2.32947 R15 2.76397 -0.00001 0.00009 -0.00003 0.00006 2.76404 R16 2.04977 0.00000 0.00001 0.00000 0.00001 2.04978 R17 2.71802 -0.00000 -0.00001 -0.00000 -0.00001 2.71801 R18 2.06334 0.00000 -0.00001 0.00001 -0.00001 2.06333 R19 2.33589 0.00000 -0.00001 0.00000 -0.00000 2.33589 R20 2.09234 -0.00000 0.00001 -0.00000 0.00000 2.09235 A1 2.08497 0.00000 -0.00000 0.00000 -0.00000 2.08497 A2 2.10702 0.00000 -0.00001 0.00001 -0.00001 2.10701 A3 2.09119 -0.00000 0.00002 -0.00001 0.00001 2.09120 A4 2.09638 -0.00000 0.00004 -0.00001 0.00003 2.09641 A5 2.09774 0.00000 -0.00002 0.00000 -0.00002 2.09772 A6 2.08907 0.00000 -0.00002 0.00001 -0.00001 2.08906 A7 2.14317 -0.00000 -0.00002 0.00000 -0.00002 2.14315 A8 2.08848 0.00000 0.00001 0.00000 0.00001 2.08849 A9 2.05154 -0.00000 0.00001 -0.00000 0.00001 2.05155 A10 2.01128 0.00000 -0.00003 0.00001 -0.00002 2.01126 A11 2.07277 -0.00001 0.00008 -0.00001 0.00007 2.07284 A12 2.19906 0.00000 -0.00006 0.00000 -0.00005 2.19901 A13 2.12065 -0.00000 0.00007 -0.00001 0.00006 2.12071 A14 2.14883 -0.00000 -0.00008 0.00001 -0.00007 2.14876 A15 2.01370 0.00000 0.00000 0.00001 0.00001 2.01371 A16 2.10991 0.00000 -0.00005 0.00001 -0.00004 2.10986 A17 2.11225 -0.00000 0.00002 -0.00001 0.00002 2.11227 A18 2.06103 -0.00000 0.00003 -0.00000 0.00003 2.06105 A19 2.07980 0.00000 -0.00003 0.00000 -0.00003 2.07977 A20 2.05463 0.00001 -0.00003 0.00001 -0.00002 2.05461 A21 2.14874 -0.00001 0.00006 -0.00001 0.00005 2.14879 A22 2.16829 -0.00000 0.00001 -0.00001 0.00000 2.16829 A23 2.06686 -0.00000 0.00006 -0.00001 0.00004 2.06691 A24 2.04788 0.00000 -0.00006 0.00002 -0.00004 2.04784 A25 2.16945 0.00001 -0.00013 0.00004 -0.00009 2.16936 A26 2.09361 -0.00000 -0.00006 0.00001 -0.00005 2.09356 A27 2.01838 -0.00001 0.00019 -0.00005 0.00014 2.01852 A28 2.14030 -0.00000 0.00006 -0.00002 0.00004 2.14034 A29 2.03341 0.00000 -0.00008 0.00002 -0.00005 2.03335 A30 2.10945 0.00000 0.00001 -0.00000 0.00001 2.10946 D1 -0.00102 -0.00000 0.00011 -0.00003 0.00007 -0.00095 D2 3.14052 -0.00000 0.00012 -0.00005 0.00008 3.14060 D3 3.13972 -0.00000 0.00010 -0.00004 0.00006 3.13978 D4 -0.00192 -0.00000 0.00012 -0.00005 0.00007 -0.00186 D5 0.00484 0.00000 0.00003 0.00002 0.00005 0.00489 D6 -3.13865 0.00000 -0.00006 0.00003 -0.00003 -3.13868 D7 -3.13591 0.00000 0.00003 0.00003 0.00006 -3.13584 D8 0.00379 0.00000 -0.00006 0.00004 -0.00002 0.00377 D9 -0.00282 0.00000 -0.00006 0.00000 -0.00006 -0.00288 D10 3.13938 0.00000 -0.00010 0.00001 -0.00008 3.13929 D11 3.13882 0.00000 -0.00007 0.00001 -0.00006 3.13876 D12 -0.00217 0.00000 -0.00011 0.00002 -0.00009 -0.00226 D13 0.00270 0.00000 -0.00012 0.00004 -0.00008 0.00263 D14 3.13186 0.00000 -0.00043 0.00010 -0.00034 3.13153 D15 -3.13948 0.00000 -0.00008 0.00003 -0.00005 -3.13953 D16 -0.01032 0.00000 -0.00039 0.00008 -0.00031 -0.01063 D17 0.00115 -0.00000 0.00025 -0.00005 0.00020 0.00135 D18 -3.13864 -0.00000 0.00033 -0.00008 0.00026 -3.13838 D19 -3.12697 -0.00000 0.00059 -0.00011 0.00048 -3.12649 D20 0.01643 -0.00000 0.00067 -0.00014 0.00054 0.01696 D21 -0.01060 -0.00000 0.00005 -0.00010 -0.00005 -0.01065 D22 -3.13276 -0.00000 0.00011 -0.00008 0.00003 -3.13274 D23 3.11709 -0.00000 -0.00030 -0.00004 -0.00034 3.11675 D24 -0.00507 -0.00000 -0.00025 -0.00002 -0.00026 -0.00533 D25 -0.00493 0.00000 -0.00022 0.00002 -0.00019 -0.00512 D26 3.13851 0.00000 -0.00013 0.00001 -0.00011 3.13839 D27 3.13499 0.00000 -0.00029 0.00005 -0.00025 3.13475 D28 -0.00475 0.00000 -0.00020 0.00003 -0.00017 -0.00492 D29 0.12287 0.00000 0.00223 0.00005 0.00227 0.12514 D30 -3.02573 0.00000 0.00210 0.00005 0.00215 -3.02358 D31 -3.01703 0.00000 0.00230 0.00002 0.00233 -3.01470 D32 0.11756 0.00000 0.00217 0.00003 0.00220 0.11976 D33 1.61201 0.00001 0.00010 0.00028 0.00038 1.61239 D34 -1.59593 0.00001 0.00002 0.00030 0.00032 -1.59561 D35 -1.54881 0.00001 0.00005 0.00026 0.00030 -1.54851 D36 1.52643 0.00001 -0.00004 0.00028 0.00024 1.52667 D37 3.11110 -0.00000 -0.00003 -0.00004 -0.00006 3.11103 D38 -0.03892 -0.00000 -0.00007 -0.00002 -0.00008 -0.03900 D39 0.03327 -0.00000 0.00006 -0.00006 -0.00000 0.03327 D40 -3.11674 -0.00000 0.00002 -0.00004 -0.00002 -3.11676 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005801 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-1.860487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023635 0.001910 0.036701 2 6 0 0.108641 -0.165978 1.426948 3 6 0 1.342911 -0.228603 2.043108 4 6 0 2.575914 -0.132340 1.321240 5 6 0 2.442218 0.038975 -0.101940 6 6 0 1.191869 0.105567 -0.713066 7 1 0 1.155775 0.238240 -1.786529 8 7 0 3.592559 0.152962 -1.007994 9 8 0 4.730386 -0.031938 -0.562763 10 8 0 3.367406 0.424109 -2.189238 11 6 0 3.791455 -0.194733 2.039855 12 6 0 3.882058 -0.340286 3.492437 13 6 0 3.991275 -1.601434 4.175304 14 8 0 4.097727 -1.687218 5.403818 15 1 0 3.967318 -2.509663 3.542461 16 1 0 3.931529 0.546763 4.127162 17 1 0 4.721989 -0.112864 1.488523 18 1 0 1.400089 -0.356505 3.119636 19 1 0 -0.795343 -0.247251 2.023605 20 1 0 -0.941116 0.050733 -0.457907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402925 0.000000 3 C 2.412321 1.380940 0.000000 4 C 2.860454 2.469765 1.432011 0.000000 5 C 2.422837 2.797335 2.425140 1.439676 0.000000 6 C 1.392001 2.413872 2.780463 2.471959 1.393298 7 H 2.159111 3.403867 3.862522 3.436911 2.128963 8 N 3.721750 4.262434 3.809951 2.557400 1.468744 9 O 4.744893 5.033631 4.278344 2.863791 2.335187 10 O 4.039042 4.903525 4.736810 3.641367 2.315408 11 C 4.271741 3.733578 2.448781 1.413450 2.542115 12 C 5.191015 4.305264 2.925799 2.542312 3.890569 13 C 5.953228 4.968787 3.666710 3.508157 4.835839 14 O 6.946749 5.834592 4.583769 4.626121 6.002818 15 H 5.843885 4.985744 3.786662 3.538572 4.701398 16 H 5.683341 4.734303 3.412538 3.189368 4.512339 17 H 4.918891 4.614064 3.426241 2.152672 2.783879 18 H 3.395228 2.137599 1.085606 2.160333 3.408957 19 H 2.163468 1.086183 2.138424 3.445562 3.883513 20 H 1.085249 2.168325 3.398512 3.945679 3.402029 6 7 8 9 10 6 C 0.000000 7 H 1.082233 0.000000 8 N 2.419202 2.559552 0.000000 9 O 3.544376 3.787935 1.235747 0.000000 10 O 2.648304 2.255668 1.232701 2.170511 0.000000 11 C 3.798237 4.666422 3.074059 2.771591 4.295115 12 C 5.012201 5.969489 4.536627 4.154442 5.755919 13 C 5.886143 6.853314 5.486662 5.045679 6.708162 14 O 7.005309 8.003971 6.689752 6.224170 7.914896 15 H 5.714197 6.622226 5.285513 4.855332 6.466783 16 H 5.579264 6.540010 5.161376 4.792542 6.342727 17 H 4.166107 4.854598 2.752975 2.052898 3.955902 18 H 3.866066 4.948117 4.701468 4.975568 5.715229 19 H 3.400420 4.308095 5.348312 6.104862 5.960474 20 H 2.148893 2.489447 4.568069 5.673074 4.658356 11 12 13 14 15 11 C 0.000000 12 C 1.462665 0.000000 13 C 2.564932 1.438308 0.000000 14 O 3.692906 2.348215 1.236098 0.000000 15 H 2.765439 2.171628 1.107223 2.039135 0.000000 16 H 2.219523 1.091869 2.149567 2.578399 3.112056 17 H 1.084695 2.184692 3.157305 4.265892 3.245433 18 H 2.628826 2.509863 3.062439 3.776974 3.377208 19 H 4.587128 4.903489 5.419902 6.118945 5.487110 20 H 5.356893 6.246689 6.965974 7.922767 6.830176 16 17 18 19 20 16 H 0.000000 17 H 2.832375 0.000000 18 H 2.870398 3.708761 0.000000 19 H 5.234380 5.544847 2.456246 0.000000 20 H 6.709066 5.990502 4.294869 2.503586 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858832 2.303880 -0.134758 2 6 0 0.498691 2.600072 0.039845 3 6 0 -0.418676 1.579233 0.192559 4 6 0 -0.049019 0.195823 0.178919 5 6 0 1.355590 -0.062443 -0.002845 6 6 0 2.273500 0.975181 -0.151368 7 1 0 3.316624 0.717999 -0.281660 8 7 0 1.923280 -1.416295 -0.047812 9 8 0 1.160952 -2.388810 -0.059708 10 8 0 3.150982 -1.522500 -0.079759 11 6 0 -1.056905 -0.779300 0.355386 12 6 0 -2.471192 -0.471956 0.566863 13 6 0 -3.445827 -0.375266 -0.486449 14 8 0 -4.640726 -0.144555 -0.269824 15 1 0 -3.071739 -0.510788 -1.519713 16 1 0 -2.858990 -0.360197 1.581408 17 1 0 -0.769565 -1.825240 0.352464 18 1 0 -1.469084 1.816881 0.329337 19 1 0 0.162187 3.632694 0.055613 20 1 0 2.587967 3.098296 -0.257359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593319 0.5098617 0.3715344 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8820908679 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= 4.07D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000033 -0.000004 0.000064 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391065013 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010261 0.000005276 -0.000007335 2 6 -0.000009122 -0.000003551 0.000001634 3 6 0.000015466 0.000000382 0.000000548 4 6 -0.000029221 0.000017239 -0.000019494 5 6 0.000017822 -0.000003131 -0.000000316 6 6 -0.000014543 -0.000007665 0.000021622 7 1 -0.000000749 0.000001504 -0.000004590 8 7 -0.000007552 0.000008526 -0.000004639 9 8 -0.000007352 -0.000001730 -0.000009471 10 8 0.000010134 -0.000002106 0.000015451 11 6 0.000019269 -0.000006444 0.000041737 12 6 0.000000188 -0.000001567 -0.000042565 13 6 0.000003661 -0.000000142 -0.000004200 14 8 0.000001561 0.000004606 0.000003105 15 1 0.000000933 -0.000000759 0.000004257 16 1 -0.000010096 -0.000002753 0.000012162 17 1 -0.000001934 -0.000010842 -0.000005268 18 1 0.000000966 0.000001973 -0.000000709 19 1 -0.000000124 0.000004460 0.000000035 20 1 0.000000434 -0.000003273 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042565 RMS 0.000011754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026578 RMS 0.000006451 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.98D-08 DEPred=-1.86D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.66D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00058 0.00527 0.01195 0.01309 0.01676 Eigenvalues --- 0.01807 0.01892 0.02002 0.02054 0.02111 Eigenvalues --- 0.02127 0.02135 0.02160 0.02206 0.02458 Eigenvalues --- 0.06785 0.10550 0.15339 0.15628 0.15997 Eigenvalues --- 0.16008 0.16019 0.16070 0.16838 0.20890 Eigenvalues --- 0.21972 0.22130 0.22371 0.22686 0.25064 Eigenvalues --- 0.25508 0.27180 0.32232 0.33358 0.34911 Eigenvalues --- 0.35225 0.35315 0.35340 0.35413 0.35637 Eigenvalues --- 0.36595 0.38208 0.40135 0.41811 0.43290 Eigenvalues --- 0.44489 0.46753 0.47000 0.51325 0.54244 Eigenvalues --- 0.67378 0.80593 0.91090 0.95476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.58832024D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24732 -1.24732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108047 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 -0.00000 -0.00001 -0.00000 -0.00001 2.65113 R2 2.63050 -0.00001 0.00004 -0.00001 0.00003 2.63053 R3 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R4 2.60960 0.00001 0.00001 0.00001 0.00002 2.60962 R5 2.05259 -0.00000 0.00000 -0.00000 0.00000 2.05259 R6 2.70611 -0.00001 -0.00000 -0.00001 -0.00001 2.70610 R7 2.05150 -0.00000 0.00000 -0.00000 0.00000 2.05150 R8 2.72059 -0.00001 -0.00001 -0.00001 -0.00002 2.72058 R9 2.67103 0.00002 -0.00004 0.00003 -0.00001 2.67102 R10 2.63295 0.00000 -0.00004 0.00001 -0.00004 2.63291 R11 2.77552 -0.00000 0.00004 -0.00001 0.00003 2.77555 R12 2.04512 0.00000 0.00000 0.00001 0.00001 2.04513 R13 2.33522 -0.00001 -0.00001 -0.00000 -0.00001 2.33521 R14 2.32947 -0.00002 0.00000 -0.00001 -0.00001 2.32946 R15 2.76404 -0.00003 0.00008 -0.00003 0.00005 2.76408 R16 2.04978 0.00000 0.00001 0.00000 0.00001 2.04979 R17 2.71801 -0.00000 -0.00002 -0.00000 -0.00002 2.71799 R18 2.06333 0.00000 -0.00001 0.00001 0.00000 2.06333 R19 2.33589 0.00000 -0.00000 0.00000 -0.00000 2.33589 R20 2.09235 -0.00000 0.00001 -0.00000 0.00000 2.09235 A1 2.08497 0.00000 -0.00000 0.00000 -0.00000 2.08497 A2 2.10701 0.00000 -0.00001 0.00000 -0.00001 2.10700 A3 2.09120 -0.00000 0.00001 -0.00001 0.00001 2.09121 A4 2.09641 -0.00001 0.00004 -0.00001 0.00002 2.09643 A5 2.09772 0.00000 -0.00002 0.00000 -0.00002 2.09770 A6 2.08906 0.00000 -0.00001 0.00001 -0.00001 2.08905 A7 2.14315 0.00000 -0.00003 0.00000 -0.00003 2.14312 A8 2.08849 0.00000 0.00001 0.00000 0.00002 2.08850 A9 2.05155 -0.00000 0.00001 -0.00000 0.00001 2.05156 A10 2.01126 0.00001 -0.00002 0.00002 -0.00001 2.01125 A11 2.07284 -0.00001 0.00008 -0.00002 0.00006 2.07290 A12 2.19901 0.00000 -0.00006 0.00001 -0.00005 2.19896 A13 2.12071 -0.00001 0.00008 -0.00002 0.00005 2.12077 A14 2.14876 0.00000 -0.00009 0.00001 -0.00007 2.14869 A15 2.01371 0.00000 0.00001 0.00001 0.00002 2.01373 A16 2.10986 0.00001 -0.00006 0.00002 -0.00004 2.10982 A17 2.11227 -0.00000 0.00002 -0.00001 0.00001 2.11228 A18 2.06105 -0.00000 0.00003 -0.00001 0.00002 2.06108 A19 2.07977 0.00000 -0.00004 -0.00000 -0.00004 2.07973 A20 2.05461 0.00001 -0.00003 0.00001 -0.00002 2.05459 A21 2.14879 -0.00001 0.00006 -0.00001 0.00006 2.14884 A22 2.16829 -0.00000 0.00000 -0.00001 -0.00001 2.16828 A23 2.06691 -0.00000 0.00005 -0.00002 0.00003 2.06694 A24 2.04784 0.00001 -0.00005 0.00003 -0.00002 2.04781 A25 2.16936 0.00002 -0.00012 0.00004 -0.00007 2.16929 A26 2.09356 0.00000 -0.00006 0.00002 -0.00004 2.09351 A27 2.01852 -0.00002 0.00018 -0.00007 0.00011 2.01863 A28 2.14034 -0.00001 0.00005 -0.00003 0.00003 2.14037 A29 2.03335 0.00001 -0.00007 0.00003 -0.00004 2.03332 A30 2.10946 0.00000 0.00001 -0.00000 0.00001 2.10947 D1 -0.00095 -0.00000 0.00009 -0.00005 0.00004 -0.00090 D2 3.14060 -0.00000 0.00010 -0.00006 0.00003 3.14063 D3 3.13978 -0.00000 0.00007 -0.00005 0.00003 3.13981 D4 -0.00186 -0.00000 0.00008 -0.00006 0.00002 -0.00184 D5 0.00489 0.00000 0.00006 0.00002 0.00009 0.00498 D6 -3.13868 0.00000 -0.00004 0.00005 0.00001 -3.13867 D7 -3.13584 0.00000 0.00008 0.00002 0.00010 -3.13574 D8 0.00377 0.00000 -0.00002 0.00005 0.00003 0.00379 D9 -0.00288 0.00000 -0.00007 -0.00000 -0.00007 -0.00295 D10 3.13929 0.00000 -0.00010 0.00000 -0.00010 3.13919 D11 3.13876 0.00000 -0.00008 0.00002 -0.00006 3.13870 D12 -0.00226 0.00000 -0.00011 0.00002 -0.00009 -0.00235 D13 0.00263 0.00000 -0.00009 0.00006 -0.00003 0.00260 D14 3.13153 0.00000 -0.00042 0.00009 -0.00033 3.13120 D15 -3.13953 0.00000 -0.00006 0.00006 -0.00000 -3.13953 D16 -0.01063 0.00000 -0.00039 0.00009 -0.00030 -0.01093 D17 0.00135 -0.00000 0.00025 -0.00008 0.00016 0.00152 D18 -3.13838 -0.00000 0.00032 -0.00012 0.00020 -3.13818 D19 -3.12649 -0.00000 0.00060 -0.00011 0.00048 -3.12600 D20 0.01696 -0.00000 0.00067 -0.00015 0.00052 0.01748 D21 -0.01065 -0.00000 -0.00006 -0.00006 -0.00012 -0.01077 D22 -3.13274 -0.00000 0.00003 -0.00003 0.00000 -3.13273 D23 3.11675 -0.00000 -0.00043 -0.00003 -0.00046 3.11630 D24 -0.00533 -0.00000 -0.00033 -0.00000 -0.00033 -0.00567 D25 -0.00512 0.00000 -0.00024 0.00004 -0.00020 -0.00532 D26 3.13839 0.00000 -0.00014 0.00002 -0.00012 3.13827 D27 3.13475 0.00000 -0.00031 0.00008 -0.00023 3.13452 D28 -0.00492 0.00000 -0.00021 0.00006 -0.00015 -0.00507 D29 0.12514 0.00000 0.00284 -0.00000 0.00284 0.12798 D30 -3.02358 0.00000 0.00268 0.00000 0.00268 -3.02091 D31 -3.01470 0.00000 0.00290 -0.00004 0.00287 -3.01183 D32 0.11976 0.00000 0.00274 -0.00003 0.00271 0.12247 D33 1.61239 0.00001 0.00047 0.00038 0.00086 1.61325 D34 -1.59561 0.00001 0.00040 0.00039 0.00079 -1.59482 D35 -1.54851 0.00001 0.00038 0.00035 0.00073 -1.54778 D36 1.52667 0.00001 0.00030 0.00037 0.00067 1.52734 D37 3.11103 -0.00000 -0.00008 -0.00006 -0.00014 3.11089 D38 -0.03900 0.00000 -0.00011 -0.00001 -0.00011 -0.03912 D39 0.03327 -0.00000 -0.00000 -0.00007 -0.00008 0.03320 D40 -3.11676 -0.00000 -0.00003 -0.00002 -0.00005 -3.11681 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-2.294177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023536 0.002153 0.036546 2 6 0 0.108445 -0.166054 1.426754 3 6 0 1.342667 -0.228915 2.043007 4 6 0 2.575714 -0.132668 1.321225 5 6 0 2.442102 0.038852 -0.101930 6 6 0 1.191837 0.105839 -0.713138 7 1 0 1.155835 0.238766 -1.786576 8 7 0 3.592576 0.152605 -1.007868 9 8 0 4.730054 -0.035670 -0.563172 10 8 0 3.367801 0.426807 -2.188476 11 6 0 3.791241 -0.194894 2.039865 12 6 0 3.881811 -0.340118 3.492506 13 6 0 3.992023 -1.601094 4.175508 14 8 0 4.098566 -1.686688 5.404027 15 1 0 3.968784 -2.509388 3.542732 16 1 0 3.930515 0.547111 4.127039 17 1 0 4.721802 -0.113033 1.488564 18 1 0 1.399762 -0.356970 3.119522 19 1 0 -0.795593 -0.247383 2.023324 20 1 0 -0.941185 0.051187 -0.458099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402919 0.000000 3 C 2.412340 1.380950 0.000000 4 C 2.860452 2.469750 1.432004 0.000000 5 C 2.422804 2.797287 2.425120 1.439667 0.000000 6 C 1.392015 2.413877 2.780494 2.471970 1.393278 7 H 2.159135 3.403880 3.862556 3.436925 2.128963 8 N 3.721758 4.262405 3.809919 2.557355 1.468760 9 O 4.744724 5.033496 4.278306 2.863834 2.335171 10 O 4.039203 4.903547 4.736727 3.641211 2.315406 11 C 4.271734 3.733593 2.448812 1.413443 2.542065 12 C 5.191058 4.305336 2.925861 2.542319 3.890546 13 C 5.954015 4.969624 3.667359 3.508438 4.836130 14 O 6.947511 5.835417 4.584380 4.626373 6.003076 15 H 5.845182 4.987062 3.787641 3.539002 4.701898 16 H 5.682745 4.733747 3.412090 3.189071 4.511971 17 H 4.918874 4.614075 3.426279 2.152691 2.783841 18 H 3.395248 2.137618 1.085607 2.160335 3.408944 19 H 2.163453 1.086184 2.138431 3.445550 3.883465 20 H 1.085249 2.168315 3.398524 3.945678 3.402005 6 7 8 9 10 6 C 0.000000 7 H 1.082236 0.000000 8 N 2.419215 2.559594 0.000000 9 O 3.544220 3.787754 1.235742 0.000000 10 O 2.648483 2.256031 1.232699 2.170537 0.000000 11 C 3.798205 4.666377 3.073906 2.771737 4.294727 12 C 5.012213 5.969486 4.536496 4.154604 5.755513 13 C 5.886725 6.853868 5.486566 5.044833 6.708377 14 O 7.005850 8.004488 6.689650 6.223513 7.914984 15 H 5.715179 6.623184 5.285423 4.853583 6.467547 16 H 5.578745 6.539478 5.161115 4.793431 6.341675 17 H 4.166059 4.854526 2.752796 2.053211 3.955422 18 H 3.866098 4.948152 4.701431 4.975573 5.715096 19 H 3.400422 4.308103 5.348284 6.104717 5.960507 20 H 2.148910 2.489484 4.568098 5.672877 4.658611 11 12 13 14 15 11 C 0.000000 12 C 1.462689 0.000000 13 C 2.564894 1.438297 0.000000 14 O 3.692897 2.348222 1.236097 0.000000 15 H 2.765323 2.171594 1.107224 2.039142 0.000000 16 H 2.219519 1.091869 2.149631 2.578526 3.112084 17 H 1.084702 2.184705 3.156987 4.265638 3.244866 18 H 2.628897 2.509973 3.063131 3.777652 3.378148 19 H 4.587164 4.903591 5.420858 6.119930 5.488584 20 H 5.356886 6.246734 6.966842 7.923624 6.831616 16 17 18 19 20 16 H 0.000000 17 H 2.832574 0.000000 18 H 2.870046 3.708838 0.000000 19 H 5.233826 5.544877 2.456266 0.000000 20 H 6.708419 5.990482 4.294880 2.503558 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859584 2.303548 -0.135092 2 6 0 0.499490 2.600142 0.039142 3 6 0 -0.418212 1.579599 0.191905 4 6 0 -0.048929 0.196092 0.178590 5 6 0 1.355628 -0.062576 -0.002932 6 6 0 2.273896 0.974719 -0.151347 7 1 0 3.316981 0.717210 -0.281342 8 7 0 1.922844 -1.416648 -0.047783 9 8 0 1.160085 -2.388774 -0.062856 10 8 0 3.150578 -1.523340 -0.076596 11 6 0 -1.056987 -0.778767 0.355471 12 6 0 -2.471173 -0.471045 0.567235 13 6 0 -3.446158 -0.375329 -0.485829 14 8 0 -4.640988 -0.144415 -0.269045 15 1 0 -3.072385 -0.511841 -1.519078 16 1 0 -2.858503 -0.358286 1.581848 17 1 0 -0.769897 -1.824784 0.352789 18 1 0 -1.468572 1.817570 0.328491 19 1 0 0.163276 3.632865 0.054598 20 1 0 2.588956 3.097746 -0.257697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593178 0.5098487 0.3715180 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8775312943 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000053 -0.000007 0.000092 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391065036 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013069 0.000006810 -0.000012810 2 6 -0.000009176 -0.000005477 0.000006682 3 6 0.000015864 0.000002130 -0.000001236 4 6 -0.000036989 0.000017375 -0.000024778 5 6 0.000035038 -0.000004416 -0.000000296 6 6 -0.000021339 -0.000008704 0.000022590 7 1 -0.000000651 0.000002175 -0.000004665 8 7 -0.000015944 0.000009830 -0.000003355 9 8 -0.000006977 -0.000001316 -0.000006092 10 8 0.000007702 -0.000003135 0.000017839 11 6 0.000025506 -0.000007493 0.000051786 12 6 -0.000000151 0.000005571 -0.000063029 13 6 -0.000000712 -0.000003378 -0.000002238 14 8 0.000002021 0.000005803 0.000004594 15 1 0.000002330 -0.000001497 0.000006453 16 1 -0.000007863 -0.000007770 0.000018205 17 1 -0.000003712 -0.000009675 -0.000006408 18 1 0.000000470 0.000002383 -0.000000762 19 1 0.000000731 0.000004975 0.000000156 20 1 0.000000783 -0.000004192 -0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063029 RMS 0.000015498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035252 RMS 0.000008217 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.31D-08 DEPred=-2.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.88D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00045 0.00434 0.01189 0.01283 0.01626 Eigenvalues --- 0.01758 0.01891 0.02002 0.02049 0.02111 Eigenvalues --- 0.02119 0.02138 0.02159 0.02188 0.02274 Eigenvalues --- 0.06795 0.10554 0.15425 0.15611 0.15998 Eigenvalues --- 0.16008 0.16017 0.16058 0.17121 0.20913 Eigenvalues --- 0.21976 0.22150 0.22352 0.22724 0.24951 Eigenvalues --- 0.25464 0.26636 0.32236 0.33245 0.34945 Eigenvalues --- 0.35166 0.35315 0.35335 0.35409 0.35680 Eigenvalues --- 0.36479 0.37606 0.39773 0.42284 0.43298 Eigenvalues --- 0.44413 0.46533 0.47133 0.51744 0.54078 Eigenvalues --- 0.67720 0.80775 0.87939 0.95509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.57034451D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18124 -1.18124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125960 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65113 0.00000 -0.00001 0.00000 -0.00001 2.65112 R2 2.63053 -0.00002 0.00003 -0.00002 0.00001 2.63054 R3 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R4 2.60962 0.00000 0.00002 0.00001 0.00003 2.60965 R5 2.05259 -0.00000 0.00000 -0.00000 0.00000 2.05259 R6 2.70610 -0.00001 -0.00002 -0.00001 -0.00003 2.70607 R7 2.05150 -0.00000 0.00000 -0.00000 0.00000 2.05150 R8 2.72058 -0.00002 -0.00002 -0.00002 -0.00004 2.72054 R9 2.67102 0.00002 -0.00002 0.00004 0.00002 2.67104 R10 2.63291 0.00001 -0.00004 0.00001 -0.00003 2.63288 R11 2.77555 -0.00002 0.00003 -0.00003 0.00001 2.77556 R12 2.04513 0.00001 0.00001 0.00001 0.00002 2.04515 R13 2.33521 -0.00001 -0.00001 -0.00000 -0.00001 2.33520 R14 2.32946 -0.00002 -0.00001 -0.00001 -0.00002 2.32945 R15 2.76408 -0.00004 0.00005 -0.00006 -0.00000 2.76408 R16 2.04979 -0.00000 0.00002 0.00000 0.00002 2.04981 R17 2.71799 0.00000 -0.00002 0.00000 -0.00002 2.71796 R18 2.06333 0.00000 0.00000 0.00001 0.00001 2.06335 R19 2.33589 0.00000 -0.00000 0.00000 0.00000 2.33589 R20 2.09235 -0.00000 0.00000 -0.00001 -0.00000 2.09235 A1 2.08497 -0.00000 -0.00000 0.00000 -0.00000 2.08497 A2 2.10700 0.00000 -0.00001 0.00001 -0.00000 2.10700 A3 2.09121 -0.00000 0.00001 -0.00001 0.00000 2.09121 A4 2.09643 -0.00001 0.00003 -0.00002 0.00001 2.09644 A5 2.09770 0.00000 -0.00002 0.00001 -0.00001 2.09769 A6 2.08905 0.00000 -0.00001 0.00001 0.00000 2.08906 A7 2.14312 0.00000 -0.00003 0.00000 -0.00003 2.14309 A8 2.08850 -0.00000 0.00002 -0.00000 0.00002 2.08852 A9 2.05156 -0.00000 0.00001 -0.00000 0.00001 2.05157 A10 2.01125 0.00001 -0.00001 0.00002 0.00001 2.01126 A11 2.07290 -0.00001 0.00007 -0.00002 0.00005 2.07294 A12 2.19896 -0.00000 -0.00006 0.00000 -0.00006 2.19890 A13 2.12077 -0.00001 0.00006 -0.00003 0.00003 2.12080 A14 2.14869 0.00001 -0.00009 0.00002 -0.00007 2.14862 A15 2.01373 0.00000 0.00003 0.00001 0.00003 2.01376 A16 2.10982 0.00001 -0.00005 0.00002 -0.00003 2.10980 A17 2.11228 -0.00000 0.00002 -0.00001 0.00001 2.11229 A18 2.06108 -0.00000 0.00003 -0.00001 0.00002 2.06110 A19 2.07973 0.00000 -0.00004 0.00000 -0.00004 2.07969 A20 2.05459 0.00000 -0.00002 0.00001 -0.00002 2.05457 A21 2.14884 -0.00001 0.00007 -0.00001 0.00006 2.14890 A22 2.16828 -0.00000 -0.00001 -0.00001 -0.00002 2.16825 A23 2.06694 -0.00000 0.00004 -0.00003 0.00000 2.06694 A24 2.04781 0.00001 -0.00003 0.00004 0.00002 2.04783 A25 2.16929 0.00002 -0.00009 0.00008 -0.00001 2.16928 A26 2.09351 0.00001 -0.00005 0.00004 -0.00001 2.09350 A27 2.01863 -0.00003 0.00013 -0.00011 0.00002 2.01865 A28 2.14037 -0.00001 0.00003 -0.00004 -0.00001 2.14036 A29 2.03332 0.00001 -0.00004 0.00005 0.00000 2.03332 A30 2.10947 0.00000 0.00001 -0.00001 0.00001 2.10948 D1 -0.00090 -0.00000 0.00005 -0.00007 -0.00002 -0.00093 D2 3.14063 -0.00000 0.00004 -0.00009 -0.00005 3.14058 D3 3.13981 -0.00000 0.00003 -0.00008 -0.00005 3.13976 D4 -0.00184 -0.00000 0.00002 -0.00010 -0.00008 -0.00191 D5 0.00498 0.00000 0.00010 0.00004 0.00015 0.00513 D6 -3.13867 0.00000 0.00001 0.00007 0.00009 -3.13858 D7 -3.13574 0.00000 0.00012 0.00005 0.00017 -3.13557 D8 0.00379 0.00000 0.00003 0.00008 0.00011 0.00390 D9 -0.00295 -0.00000 -0.00009 0.00000 -0.00008 -0.00303 D10 3.13919 0.00000 -0.00012 0.00002 -0.00009 3.13910 D11 3.13870 0.00000 -0.00007 0.00002 -0.00005 3.13864 D12 -0.00235 0.00000 -0.00011 0.00004 -0.00007 -0.00241 D13 0.00260 0.00000 -0.00003 0.00010 0.00006 0.00266 D14 3.13120 0.00000 -0.00039 0.00020 -0.00019 3.13101 D15 -3.13953 0.00000 -0.00000 0.00007 0.00007 -3.13946 D16 -0.01093 0.00000 -0.00035 0.00017 -0.00018 -0.01111 D17 0.00152 -0.00000 0.00019 -0.00013 0.00006 0.00158 D18 -3.13818 -0.00000 0.00023 -0.00018 0.00006 -3.13813 D19 -3.12600 -0.00000 0.00057 -0.00023 0.00034 -3.12566 D20 0.01748 -0.00001 0.00061 -0.00028 0.00033 0.01781 D21 -0.01077 -0.00000 -0.00015 -0.00011 -0.00026 -0.01103 D22 -3.13273 -0.00000 0.00000 -0.00010 -0.00010 -3.13283 D23 3.11630 -0.00000 -0.00054 -0.00000 -0.00054 3.11575 D24 -0.00567 -0.00000 -0.00039 0.00001 -0.00038 -0.00605 D25 -0.00532 0.00000 -0.00023 0.00006 -0.00017 -0.00549 D26 3.13827 0.00000 -0.00014 0.00003 -0.00011 3.13816 D27 3.13452 0.00000 -0.00027 0.00011 -0.00016 3.13436 D28 -0.00507 0.00000 -0.00018 0.00008 -0.00010 -0.00518 D29 0.12798 0.00000 0.00335 -0.00001 0.00334 0.13132 D30 -3.02091 0.00000 0.00316 0.00002 0.00318 -3.01773 D31 -3.01183 0.00000 0.00339 -0.00005 0.00334 -3.00849 D32 0.12247 0.00000 0.00320 -0.00003 0.00317 0.12564 D33 1.61325 0.00001 0.00101 0.00022 0.00123 1.61448 D34 -1.59482 0.00001 0.00094 0.00028 0.00121 -1.59361 D35 -1.54778 0.00001 0.00087 0.00021 0.00107 -1.54671 D36 1.52734 0.00001 0.00079 0.00026 0.00105 1.52839 D37 3.11089 -0.00000 -0.00017 -0.00001 -0.00018 3.11071 D38 -0.03912 0.00000 -0.00014 0.00003 -0.00010 -0.03922 D39 0.03320 -0.00000 -0.00009 -0.00007 -0.00016 0.03303 D40 -3.11681 0.00000 -0.00006 -0.00003 -0.00009 -3.11690 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007774 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-2.785211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023420 0.002375 0.036350 2 6 0 0.108212 -0.166071 1.426530 3 6 0 1.342390 -0.229162 2.042879 4 6 0 2.575473 -0.133021 1.321176 5 6 0 2.441973 0.038725 -0.101941 6 6 0 1.191790 0.106093 -0.713234 7 1 0 1.155884 0.239282 -1.786651 8 7 0 3.592583 0.152337 -1.007733 9 8 0 4.729662 -0.039784 -0.563681 10 8 0 3.368243 0.430133 -2.187574 11 6 0 3.790995 -0.195237 2.039846 12 6 0 3.881500 -0.340042 3.492531 13 6 0 3.992934 -1.600743 4.175816 14 8 0 4.099569 -1.685940 5.404357 15 1 0 3.970640 -2.509203 3.543245 16 1 0 3.929192 0.547393 4.126865 17 1 0 4.721580 -0.113545 1.488542 18 1 0 1.399403 -0.357312 3.119388 19 1 0 -0.795887 -0.247377 2.023013 20 1 0 -0.941260 0.051546 -0.458362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 C 2.412354 1.380965 0.000000 4 C 2.860434 2.469731 1.431988 0.000000 5 C 2.422776 2.797250 2.425097 1.439646 0.000000 6 C 1.392020 2.413877 2.780509 2.471958 1.393260 7 H 2.159150 3.403888 3.862579 3.436921 2.128965 8 N 3.721763 4.262377 3.809874 2.557295 1.468765 9 O 4.744526 5.033358 4.278274 2.863897 2.335142 10 O 4.039388 4.903571 4.736610 3.641010 2.315392 11 C 4.271729 3.733618 2.448842 1.413454 2.542018 12 C 5.191071 4.305384 2.925896 2.542312 3.890493 13 C 5.955016 4.970707 3.668248 3.508900 4.836584 14 O 6.948446 5.836441 4.585169 4.626748 6.003450 15 H 5.846955 4.988898 3.789113 3.539820 4.702780 16 H 5.681937 4.732941 3.411389 3.188637 4.511470 17 H 4.918842 4.614084 3.426306 2.152711 2.783780 18 H 3.395265 2.137643 1.085608 2.160327 3.408923 19 H 2.163440 1.086185 2.138447 3.445536 3.883429 20 H 1.085249 2.168309 3.398538 3.945660 3.401980 6 7 8 9 10 6 C 0.000000 7 H 1.082244 0.000000 8 N 2.419231 2.559643 0.000000 9 O 3.544035 3.787535 1.235735 0.000000 10 O 2.648704 2.256478 1.232690 2.170556 0.000000 11 C 3.798173 4.666336 3.073746 2.771933 4.294285 12 C 5.012189 5.969452 4.536330 4.154803 5.755015 13 C 5.887487 6.854601 5.486598 5.044026 6.708758 14 O 7.006531 8.005145 6.689633 6.222887 7.915176 15 H 5.716589 6.624561 5.285652 4.851906 6.468761 16 H 5.578052 6.538794 5.160762 4.794450 6.340390 17 H 4.165990 4.854437 2.752583 2.053564 3.954862 18 H 3.866113 4.948175 4.701373 4.975585 5.714914 19 H 3.400418 4.308107 5.348258 6.104570 5.960540 20 H 2.148916 2.489500 4.568118 5.672636 4.658897 11 12 13 14 15 11 C 0.000000 12 C 1.462687 0.000000 13 C 2.564877 1.438285 0.000000 14 O 3.692878 2.348206 1.236099 0.000000 15 H 2.765306 2.171584 1.107222 2.039147 0.000000 16 H 2.219514 1.091876 2.149639 2.578525 3.112090 17 H 1.084711 2.184721 3.156600 4.265317 3.244209 18 H 2.628953 2.510048 3.064076 3.778523 3.379578 19 H 4.587209 4.903674 5.422081 6.121146 5.490604 20 H 5.356882 6.246752 6.967922 7.924663 6.833524 16 17 18 19 20 16 H 0.000000 17 H 2.832925 0.000000 18 H 2.869378 3.708900 0.000000 19 H 5.232993 5.544908 2.456302 0.000000 20 H 6.707568 5.990446 4.294899 2.503540 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860444 2.303165 -0.135552 2 6 0 0.500425 2.600229 0.038411 3 6 0 -0.417645 1.580009 0.191256 4 6 0 -0.048795 0.196401 0.178192 5 6 0 1.355686 -0.062741 -0.003078 6 6 0 2.274341 0.974196 -0.151429 7 1 0 3.317380 0.716320 -0.281129 8 7 0 1.922377 -1.417046 -0.047704 9 8 0 1.159154 -2.388736 -0.066411 10 8 0 3.150135 -1.524291 -0.072839 11 6 0 -1.057100 -0.778167 0.355368 12 6 0 -2.471128 -0.469992 0.567515 13 6 0 -3.446646 -0.375414 -0.485141 14 8 0 -4.641363 -0.144255 -0.267979 15 1 0 -3.073423 -0.513124 -1.518428 16 1 0 -2.857892 -0.355971 1.582210 17 1 0 -0.770299 -1.824272 0.352775 18 1 0 -1.467941 1.818338 0.327719 19 1 0 0.164554 3.633069 0.053617 20 1 0 2.590082 3.097103 -0.258259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593141 0.5098221 0.3714922 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8712943652 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000062 -0.000010 0.000105 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391065063 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010618 0.000006168 -0.000014626 2 6 -0.000005072 -0.000005683 0.000011228 3 6 0.000009239 0.000004858 -0.000003350 4 6 -0.000031568 0.000010165 -0.000021047 5 6 0.000043251 -0.000004390 0.000001476 6 6 -0.000020827 -0.000006981 0.000012845 7 1 -0.000000407 0.000002448 -0.000002560 8 7 -0.000020200 0.000008401 -0.000000012 9 8 -0.000003921 -0.000001762 0.000001646 10 8 0.000000508 -0.000002775 0.000013381 11 6 0.000024178 -0.000004708 0.000041003 12 6 -0.000001190 0.000014711 -0.000063653 13 6 -0.000003645 -0.000006520 0.000000859 14 8 0.000001749 0.000004581 0.000004995 15 1 0.000002862 -0.000002125 0.000006819 16 1 -0.000003483 -0.000012124 0.000018801 17 1 -0.000004466 -0.000006760 -0.000005582 18 1 -0.000000379 0.000002059 -0.000000418 19 1 0.000001807 0.000003542 0.000000407 20 1 0.000000944 -0.000003103 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063653 RMS 0.000014617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033112 RMS 0.000007967 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.67D-08 DEPred=-2.79D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 6.99D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00043 0.00412 0.01169 0.01248 0.01488 Eigenvalues --- 0.01732 0.01889 0.01999 0.02028 0.02076 Eigenvalues --- 0.02119 0.02143 0.02151 0.02163 0.02230 Eigenvalues --- 0.06791 0.10551 0.15479 0.15555 0.15998 Eigenvalues --- 0.16005 0.16008 0.16038 0.17041 0.20483 Eigenvalues --- 0.21955 0.22031 0.22168 0.22543 0.23977 Eigenvalues --- 0.25195 0.26632 0.31994 0.32320 0.34979 Eigenvalues --- 0.35116 0.35315 0.35333 0.35412 0.35740 Eigenvalues --- 0.36395 0.37109 0.39526 0.42470 0.43302 Eigenvalues --- 0.44407 0.46135 0.47268 0.49576 0.54692 Eigenvalues --- 0.67580 0.79711 0.88392 0.95532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.95737447D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58337 -0.58337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072673 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 0.00001 -0.00001 0.00001 0.00000 2.65112 R2 2.63054 -0.00001 0.00001 -0.00002 -0.00002 2.63052 R3 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R4 2.60965 0.00000 0.00002 0.00000 0.00002 2.60966 R5 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R6 2.70607 -0.00001 -0.00002 -0.00001 -0.00003 2.70603 R7 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R8 2.72054 -0.00002 -0.00002 -0.00002 -0.00005 2.72049 R9 2.67104 0.00002 0.00001 0.00004 0.00005 2.67109 R10 2.63288 0.00001 -0.00002 0.00002 -0.00000 2.63288 R11 2.77556 -0.00003 0.00001 -0.00004 -0.00003 2.77553 R12 2.04515 0.00000 0.00001 0.00001 0.00001 2.04516 R13 2.33520 -0.00000 -0.00001 0.00000 -0.00001 2.33519 R14 2.32945 -0.00001 -0.00001 -0.00001 -0.00002 2.32943 R15 2.76408 -0.00003 -0.00000 -0.00006 -0.00006 2.76402 R16 2.04981 -0.00000 0.00001 -0.00000 0.00001 2.04981 R17 2.71796 0.00001 -0.00001 0.00001 -0.00000 2.71796 R18 2.06335 0.00000 0.00001 0.00001 0.00002 2.06336 R19 2.33589 0.00000 0.00000 0.00000 0.00001 2.33590 R20 2.09235 -0.00000 -0.00000 -0.00001 -0.00001 2.09234 A1 2.08497 -0.00000 -0.00000 0.00000 0.00000 2.08497 A2 2.10700 0.00000 -0.00000 0.00001 0.00001 2.10701 A3 2.09121 -0.00000 0.00000 -0.00001 -0.00001 2.09120 A4 2.09644 -0.00001 0.00001 -0.00002 -0.00001 2.09643 A5 2.09769 0.00000 -0.00001 0.00001 0.00000 2.09769 A6 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A7 2.14309 0.00000 -0.00002 0.00000 -0.00001 2.14308 A8 2.08852 -0.00000 0.00001 -0.00000 0.00001 2.08853 A9 2.05157 -0.00000 0.00001 -0.00000 0.00000 2.05157 A10 2.01126 0.00001 0.00001 0.00002 0.00003 2.01129 A11 2.07294 -0.00000 0.00003 -0.00002 0.00001 2.07295 A12 2.19890 -0.00001 -0.00004 -0.00000 -0.00004 2.19886 A13 2.12080 -0.00001 0.00002 -0.00003 -0.00001 2.12079 A14 2.14862 0.00000 -0.00004 0.00002 -0.00001 2.14861 A15 2.01376 0.00000 0.00002 0.00000 0.00003 2.01379 A16 2.10980 0.00000 -0.00001 0.00002 0.00000 2.10980 A17 2.11229 -0.00000 0.00000 -0.00001 -0.00001 2.11228 A18 2.06110 -0.00000 0.00001 -0.00001 0.00000 2.06110 A19 2.07969 -0.00000 -0.00002 0.00000 -0.00002 2.07967 A20 2.05457 -0.00000 -0.00001 0.00001 -0.00000 2.05457 A21 2.14890 0.00000 0.00003 -0.00001 0.00003 2.14893 A22 2.16825 -0.00001 -0.00001 -0.00001 -0.00003 2.16823 A23 2.06694 -0.00000 0.00000 -0.00003 -0.00003 2.06691 A24 2.04783 0.00001 0.00001 0.00005 0.00006 2.04789 A25 2.16928 0.00002 -0.00000 0.00008 0.00008 2.16936 A26 2.09350 0.00001 -0.00001 0.00006 0.00005 2.09355 A27 2.01865 -0.00003 0.00001 -0.00014 -0.00013 2.01852 A28 2.14036 -0.00001 -0.00001 -0.00005 -0.00005 2.14031 A29 2.03332 0.00001 0.00000 0.00005 0.00006 2.03337 A30 2.10948 -0.00000 0.00000 -0.00001 -0.00000 2.10948 D1 -0.00093 -0.00000 -0.00001 -0.00007 -0.00008 -0.00101 D2 3.14058 -0.00000 -0.00003 -0.00009 -0.00012 3.14046 D3 3.13976 -0.00000 -0.00003 -0.00007 -0.00009 3.13967 D4 -0.00191 -0.00000 -0.00004 -0.00009 -0.00013 -0.00204 D5 0.00513 0.00000 0.00009 0.00005 0.00013 0.00526 D6 -3.13858 0.00000 0.00005 0.00009 0.00014 -3.13844 D7 -3.13557 0.00000 0.00010 0.00004 0.00014 -3.13543 D8 0.00390 0.00000 0.00006 0.00009 0.00015 0.00405 D9 -0.00303 -0.00000 -0.00005 -0.00002 -0.00007 -0.00310 D10 3.13910 0.00000 -0.00005 0.00002 -0.00004 3.13906 D11 3.13864 -0.00000 -0.00003 0.00000 -0.00003 3.13861 D12 -0.00241 0.00000 -0.00004 0.00004 0.00000 -0.00241 D13 0.00266 0.00000 0.00004 0.00013 0.00016 0.00283 D14 3.13101 0.00000 -0.00011 0.00020 0.00008 3.13109 D15 -3.13946 0.00000 0.00004 0.00009 0.00013 -3.13933 D16 -0.01111 0.00000 -0.00011 0.00016 0.00005 -0.01106 D17 0.00158 -0.00000 0.00004 -0.00015 -0.00011 0.00147 D18 -3.13813 -0.00000 0.00003 -0.00021 -0.00018 -3.13831 D19 -3.12566 -0.00000 0.00020 -0.00022 -0.00003 -3.12569 D20 0.01781 -0.00001 0.00019 -0.00028 -0.00009 0.01772 D21 -0.01103 -0.00000 -0.00015 -0.00006 -0.00022 -0.01125 D22 -3.13283 -0.00000 -0.00006 -0.00008 -0.00014 -3.13297 D23 3.11575 0.00000 -0.00032 0.00001 -0.00030 3.11545 D24 -0.00605 -0.00000 -0.00022 -0.00000 -0.00022 -0.00627 D25 -0.00549 0.00000 -0.00010 0.00007 -0.00003 -0.00552 D26 3.13816 0.00000 -0.00006 0.00003 -0.00004 3.13812 D27 3.13436 0.00000 -0.00009 0.00012 0.00003 3.13439 D28 -0.00518 0.00000 -0.00006 0.00008 0.00002 -0.00516 D29 0.13132 0.00000 0.00195 -0.00004 0.00191 0.13323 D30 -3.01773 0.00000 0.00185 -0.00002 0.00183 -3.01590 D31 -3.00849 0.00000 0.00195 -0.00010 0.00184 -3.00665 D32 0.12564 -0.00000 0.00185 -0.00008 0.00177 0.12741 D33 1.61448 0.00000 0.00072 0.00019 0.00091 1.61538 D34 -1.59361 0.00000 0.00071 0.00026 0.00096 -1.59264 D35 -1.54671 0.00000 0.00062 0.00020 0.00083 -1.54588 D36 1.52839 0.00001 0.00062 0.00027 0.00089 1.52928 D37 3.11071 0.00000 -0.00010 0.00001 -0.00010 3.11061 D38 -0.03922 0.00000 -0.00006 0.00005 -0.00001 -0.03923 D39 0.03303 -0.00000 -0.00010 -0.00007 -0.00016 0.03287 D40 -3.11690 0.00000 -0.00005 -0.00002 -0.00007 -3.11697 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.978702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023355 0.002430 0.036219 2 6 0 0.108077 -0.166000 1.426406 3 6 0 1.342242 -0.229162 2.042798 4 6 0 2.575330 -0.133196 1.321116 5 6 0 2.441910 0.038659 -0.101971 6 6 0 1.191754 0.106157 -0.713301 7 1 0 1.155894 0.239465 -1.786713 8 7 0 3.592568 0.152333 -1.007664 9 8 0 4.729439 -0.041835 -0.563980 10 8 0 3.368455 0.432165 -2.187056 11 6 0 3.790866 -0.195575 2.039802 12 6 0 3.881304 -0.340121 3.492484 13 6 0 3.993487 -1.600603 4.176050 14 8 0 4.100138 -1.685400 5.404620 15 1 0 3.971858 -2.509243 3.543724 16 1 0 3.928296 0.547405 4.126756 17 1 0 4.721451 -0.114140 1.488452 18 1 0 1.399220 -0.357264 3.119314 19 1 0 -0.796051 -0.247201 2.022858 20 1 0 -0.941297 0.051573 -0.458552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 C 2.412355 1.380975 0.000000 4 C 2.860408 2.469717 1.431971 0.000000 5 C 2.422771 2.797248 2.425084 1.439621 0.000000 6 C 1.392012 2.413871 2.780498 2.471927 1.393259 7 H 2.159146 3.403888 3.862576 3.436899 2.128971 8 N 3.721753 4.262360 3.809832 2.557247 1.468746 9 O 4.744411 5.033294 4.278258 2.863935 2.335107 10 O 4.039470 4.903567 4.736513 3.640872 2.315365 11 C 4.271732 3.733640 2.448857 1.413481 2.541995 12 C 5.191039 4.305374 2.925875 2.542288 3.890429 13 C 5.955658 4.971422 3.668885 3.509288 4.836944 14 O 6.949005 5.837065 4.585682 4.627028 6.003719 15 H 5.848228 4.990253 3.790307 3.540604 4.703577 16 H 5.681379 4.732327 3.410809 3.188315 4.511130 17 H 4.918808 4.614083 3.426308 2.152719 2.783720 18 H 3.395271 2.137656 1.085608 2.160315 3.408905 19 H 2.163441 1.086184 2.138462 3.445526 3.883427 20 H 1.085250 2.168315 3.398546 3.945634 3.401971 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 N 2.419233 2.559666 0.000000 9 O 3.543927 3.787404 1.235732 0.000000 10 O 2.648822 2.256731 1.232679 2.170559 0.000000 11 C 3.798158 4.666321 3.073664 2.772046 4.294044 12 C 5.012133 5.969397 4.536211 4.154902 5.754703 13 C 5.887995 6.855095 5.486748 5.043736 6.709093 14 O 7.006950 8.005558 6.689714 6.222662 7.915364 15 H 5.717653 6.625602 5.286112 4.851316 6.469761 16 H 5.577591 6.538360 5.160529 4.795002 6.339631 17 H 4.165934 4.854372 2.752449 2.053721 3.954542 18 H 3.866102 4.948171 4.701320 4.975592 5.714774 19 H 3.400411 4.308104 5.348239 6.104503 5.960539 20 H 2.148903 2.489483 4.568108 5.672486 4.659028 11 12 13 14 15 11 C 0.000000 12 C 1.462654 0.000000 13 C 2.564900 1.438284 0.000000 14 O 3.692862 2.348176 1.236103 0.000000 15 H 2.765429 2.171616 1.107218 2.039144 0.000000 16 H 2.219523 1.091885 2.149562 2.578350 3.112061 17 H 1.084715 2.184733 3.156373 4.265122 3.243849 18 H 2.628966 2.510038 3.064768 3.779091 3.380769 19 H 4.587239 4.903681 5.422878 6.121879 5.492069 20 H 5.356886 6.246727 6.968595 7.925272 6.834843 16 17 18 19 20 16 H 0.000000 17 H 2.833264 0.000000 18 H 2.868727 3.708914 0.000000 19 H 5.232327 5.544918 2.456328 0.000000 20 H 6.707000 5.990409 4.294915 2.503549 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860914 2.302949 -0.135886 2 6 0 0.500954 2.600279 0.038096 3 6 0 -0.417298 1.580222 0.191029 4 6 0 -0.048692 0.196567 0.177952 5 6 0 1.355727 -0.062849 -0.003212 6 6 0 2.274573 0.973913 -0.151595 7 1 0 3.317586 0.715842 -0.281178 8 7 0 1.922150 -1.417253 -0.047611 9 8 0 1.158698 -2.388719 -0.068266 10 8 0 3.149914 -1.524785 -0.070677 11 6 0 -1.057177 -0.777855 0.355118 12 6 0 -2.471074 -0.469412 0.567518 13 6 0 -3.447019 -0.375478 -0.484799 14 8 0 -4.641633 -0.144151 -0.267233 15 1 0 -3.074295 -0.513928 -1.518162 16 1 0 -2.857527 -0.354567 1.582248 17 1 0 -0.770531 -1.824007 0.352379 18 1 0 -1.467544 1.818738 0.327542 19 1 0 0.165282 3.633182 0.053284 20 1 0 2.590692 3.096734 -0.258749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593285 0.5097972 0.3714720 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8675512015 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000008 0.000057 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391065083 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003976 0.000003132 -0.000009925 2 6 0.000000782 -0.000003071 0.000010554 3 6 -0.000000862 0.000004422 -0.000003870 4 6 -0.000013087 0.000002391 -0.000008460 5 6 0.000030916 -0.000002684 0.000002797 6 6 -0.000011462 -0.000002808 -0.000000895 7 1 -0.000000200 0.000001741 0.000000422 8 7 -0.000015907 0.000003568 0.000003343 9 8 0.000000852 -0.000002429 0.000007112 10 8 -0.000005440 -0.000000767 0.000003284 11 6 0.000013569 -0.000000226 0.000013954 12 6 -0.000002003 0.000016420 -0.000037224 13 6 -0.000002859 -0.000006430 0.000002388 14 8 0.000000746 0.000001609 0.000003313 15 1 0.000001731 -0.000001907 0.000004333 16 1 0.000000622 -0.000010881 0.000011539 17 1 -0.000003181 -0.000003496 -0.000002719 18 1 -0.000000772 0.000000935 0.000000146 19 1 0.000001961 0.000001106 0.000000618 20 1 0.000000618 -0.000000625 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037224 RMS 0.000008604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024252 RMS 0.000005299 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.96D-08 DEPred=-1.98D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.16D-03 DXMaxT set to 1.22D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 1 1 -1 0 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00464 0.01105 0.01218 0.01388 Eigenvalues --- 0.01728 0.01888 0.01965 0.02009 0.02062 Eigenvalues --- 0.02121 0.02140 0.02156 0.02165 0.02225 Eigenvalues --- 0.06782 0.10547 0.14740 0.15563 0.15840 Eigenvalues --- 0.16000 0.16008 0.16026 0.16232 0.19516 Eigenvalues --- 0.21549 0.21988 0.22184 0.22497 0.23705 Eigenvalues --- 0.25159 0.26889 0.31090 0.32271 0.34961 Eigenvalues --- 0.35147 0.35315 0.35334 0.35414 0.35734 Eigenvalues --- 0.36485 0.37005 0.39420 0.42270 0.43306 Eigenvalues --- 0.44504 0.45671 0.47392 0.48123 0.54361 Eigenvalues --- 0.67185 0.78888 0.90549 0.95526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.93597874D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14098 -0.14098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014133 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 0.00001 0.00000 0.00001 0.00001 2.65113 R2 2.63052 -0.00001 -0.00000 -0.00002 -0.00002 2.63050 R3 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R4 2.60966 -0.00000 0.00000 -0.00000 -0.00000 2.60966 R5 2.05259 -0.00000 -0.00000 -0.00000 -0.00000 2.05259 R6 2.70603 -0.00000 -0.00000 -0.00001 -0.00001 2.70602 R7 2.05150 -0.00000 -0.00000 -0.00000 -0.00000 2.05150 R8 2.72049 -0.00001 -0.00001 -0.00002 -0.00003 2.72046 R9 2.67109 0.00001 0.00001 0.00003 0.00003 2.67112 R10 2.63288 0.00001 -0.00000 0.00002 0.00002 2.63290 R11 2.77553 -0.00002 -0.00000 -0.00005 -0.00005 2.77548 R12 2.04516 -0.00000 0.00000 0.00000 0.00000 2.04516 R13 2.33519 0.00000 -0.00000 0.00001 0.00000 2.33520 R14 2.32943 -0.00000 -0.00000 -0.00000 -0.00001 2.32942 R15 2.76402 -0.00001 -0.00001 -0.00005 -0.00006 2.76396 R16 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R17 2.71796 0.00001 -0.00000 0.00002 0.00002 2.71798 R18 2.06336 -0.00000 0.00000 0.00000 0.00000 2.06337 R19 2.33590 0.00000 0.00000 0.00000 0.00000 2.33590 R20 2.09234 -0.00000 -0.00000 -0.00000 -0.00001 2.09233 A1 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A2 2.10701 0.00000 0.00000 0.00001 0.00001 2.10702 A3 2.09120 -0.00000 -0.00000 -0.00001 -0.00001 2.09120 A4 2.09643 -0.00000 -0.00000 -0.00001 -0.00001 2.09641 A5 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A6 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A7 2.14308 0.00000 -0.00000 0.00000 0.00000 2.14308 A8 2.08853 -0.00000 0.00000 -0.00001 -0.00000 2.08852 A9 2.05157 0.00000 0.00000 0.00000 0.00000 2.05158 A10 2.01129 0.00000 0.00000 0.00001 0.00002 2.01131 A11 2.07295 0.00001 0.00000 -0.00000 -0.00000 2.07295 A12 2.19886 -0.00001 -0.00001 -0.00001 -0.00001 2.19884 A13 2.12079 0.00000 -0.00000 -0.00002 -0.00002 2.12077 A14 2.14861 0.00000 -0.00000 0.00002 0.00002 2.14863 A15 2.01379 -0.00000 0.00000 -0.00000 0.00000 2.01379 A16 2.10980 -0.00000 0.00000 0.00001 0.00001 2.10981 A17 2.11228 0.00000 -0.00000 -0.00001 -0.00001 2.11228 A18 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 A19 2.07967 -0.00001 -0.00000 0.00000 -0.00000 2.07966 A20 2.05457 -0.00000 -0.00000 0.00000 0.00000 2.05457 A21 2.14893 0.00001 0.00000 -0.00000 0.00000 2.14893 A22 2.16823 -0.00000 -0.00000 -0.00002 -0.00002 2.16821 A23 2.06691 -0.00000 -0.00000 -0.00002 -0.00003 2.06688 A24 2.04789 0.00001 0.00001 0.00004 0.00005 2.04794 A25 2.16936 0.00001 0.00001 0.00007 0.00008 2.16943 A26 2.09355 0.00001 0.00001 0.00007 0.00007 2.09362 A27 2.01852 -0.00002 -0.00002 -0.00013 -0.00015 2.01838 A28 2.14031 -0.00001 -0.00001 -0.00004 -0.00004 2.14026 A29 2.03337 0.00001 0.00001 0.00005 0.00006 2.03343 A30 2.10948 -0.00000 -0.00000 -0.00001 -0.00001 2.10946 D1 -0.00101 -0.00000 -0.00001 -0.00005 -0.00006 -0.00107 D2 3.14046 -0.00000 -0.00002 -0.00006 -0.00007 3.14039 D3 3.13967 -0.00000 -0.00001 -0.00004 -0.00006 3.13961 D4 -0.00204 -0.00000 -0.00002 -0.00005 -0.00007 -0.00212 D5 0.00526 0.00000 0.00002 0.00004 0.00006 0.00532 D6 -3.13844 0.00000 0.00002 0.00007 0.00009 -3.13835 D7 -3.13543 0.00000 0.00002 0.00003 0.00005 -3.13537 D8 0.00405 0.00000 0.00002 0.00007 0.00009 0.00414 D9 -0.00310 -0.00000 -0.00001 -0.00002 -0.00003 -0.00314 D10 3.13906 0.00000 -0.00001 0.00002 0.00001 3.13907 D11 3.13861 -0.00000 -0.00000 -0.00001 -0.00002 3.13859 D12 -0.00241 0.00000 0.00000 0.00003 0.00003 -0.00238 D13 0.00283 0.00000 0.00002 0.00010 0.00012 0.00295 D14 3.13109 0.00000 0.00001 0.00017 0.00018 3.13128 D15 -3.13933 0.00000 0.00002 0.00006 0.00007 -3.13925 D16 -0.01106 0.00000 0.00001 0.00013 0.00014 -0.01092 D17 0.00147 -0.00000 -0.00002 -0.00011 -0.00012 0.00134 D18 -3.13831 -0.00000 -0.00002 -0.00015 -0.00018 -3.13848 D19 -3.12569 -0.00000 -0.00000 -0.00019 -0.00019 -3.12588 D20 0.01772 -0.00000 -0.00001 -0.00023 -0.00024 0.01748 D21 -0.01125 0.00000 -0.00003 -0.00004 -0.00007 -0.01132 D22 -3.13297 -0.00000 -0.00002 -0.00010 -0.00012 -3.13309 D23 3.11545 0.00000 -0.00004 0.00004 -0.00000 3.11544 D24 -0.00627 -0.00000 -0.00003 -0.00002 -0.00005 -0.00633 D25 -0.00552 0.00000 -0.00000 0.00004 0.00004 -0.00548 D26 3.13812 -0.00000 -0.00001 0.00001 0.00001 3.13813 D27 3.13439 0.00000 0.00000 0.00008 0.00009 3.13448 D28 -0.00516 0.00000 0.00000 0.00005 0.00005 -0.00510 D29 0.13323 0.00000 0.00027 -0.00005 0.00022 0.13345 D30 -3.01590 0.00000 0.00026 -0.00004 0.00022 -3.01568 D31 -3.00665 -0.00000 0.00026 -0.00009 0.00017 -3.00648 D32 0.12741 -0.00000 0.00025 -0.00008 0.00017 0.12758 D33 1.61538 -0.00000 0.00013 0.00001 0.00014 1.61552 D34 -1.59264 -0.00000 0.00014 0.00008 0.00021 -1.59243 D35 -1.54588 0.00000 0.00012 0.00007 0.00019 -1.54569 D36 1.52928 0.00000 0.00012 0.00013 0.00026 1.52954 D37 3.11061 0.00000 -0.00001 0.00004 0.00003 3.11064 D38 -0.03923 0.00000 -0.00000 0.00007 0.00007 -0.03916 D39 0.03287 -0.00000 -0.00002 -0.00003 -0.00005 0.03282 D40 -3.11697 0.00000 -0.00001 -0.00000 -0.00001 -3.11698 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.893527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.392 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.381 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.432 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4396 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4687 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0823 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2357 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4627 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4383 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0919 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2361 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.46 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7228 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8171 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1164 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1889 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7896 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.6638 -DE/DX = 0.0 ! ! A9 A(4,3,18) 117.5466 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2383 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.7714 -DE/DX = 0.0 ! ! A12 A(5,4,11) 125.9853 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5122 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.1063 -DE/DX = 0.0 ! ! A15 A(6,5,8) 115.3815 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8827 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.025 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.0922 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.156 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7181 -DE/DX = 0.0 ! ! A21 A(9,8,10) 123.1244 -DE/DX = 0.0 ! ! A22 A(4,11,12) 124.2302 -DE/DX = 0.0 ! ! A23 A(4,11,17) 118.4252 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.3354 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.2951 -DE/DX = 0.0 ! ! A26 A(11,12,16) 119.9516 -DE/DX = 0.0 ! ! A27 A(13,12,16) 115.6529 -DE/DX = 0.0 ! ! A28 A(12,13,14) 122.6305 -DE/DX = 0.0 ! ! A29 A(12,13,15) 116.5038 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0578 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.9352 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.8898 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.1171 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3014 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8196 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.6467 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.2323 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1778 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.8549 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) 179.8292 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.1382 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1619 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.3984 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.8701 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -0.6336 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.084 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.8117 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.0889 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0154 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -0.6444 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -179.506 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 178.5021 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -0.3595 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.3162 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8013 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5871 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2954 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 7.6335 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -172.7982 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -172.2682 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 7.3002 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 92.5547 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -91.2517 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -88.5723 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 87.6213 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.2249 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -2.2478 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 1.8833 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -178.5894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023355 0.002430 0.036219 2 6 0 0.108077 -0.166000 1.426406 3 6 0 1.342242 -0.229162 2.042798 4 6 0 2.575330 -0.133196 1.321116 5 6 0 2.441910 0.038659 -0.101971 6 6 0 1.191754 0.106157 -0.713301 7 1 0 1.155894 0.239465 -1.786713 8 7 0 3.592568 0.152333 -1.007664 9 8 0 4.729439 -0.041835 -0.563980 10 8 0 3.368455 0.432165 -2.187056 11 6 0 3.790866 -0.195575 2.039802 12 6 0 3.881304 -0.340121 3.492484 13 6 0 3.993487 -1.600603 4.176050 14 8 0 4.100138 -1.685400 5.404620 15 1 0 3.971858 -2.509243 3.543724 16 1 0 3.928296 0.547405 4.126756 17 1 0 4.721451 -0.114140 1.488452 18 1 0 1.399220 -0.357264 3.119314 19 1 0 -0.796051 -0.247201 2.022858 20 1 0 -0.941297 0.051573 -0.458552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 C 2.412355 1.380975 0.000000 4 C 2.860408 2.469717 1.431971 0.000000 5 C 2.422771 2.797248 2.425084 1.439621 0.000000 6 C 1.392012 2.413871 2.780498 2.471927 1.393259 7 H 2.159146 3.403888 3.862576 3.436899 2.128971 8 N 3.721753 4.262360 3.809832 2.557247 1.468746 9 O 4.744411 5.033294 4.278258 2.863935 2.335107 10 O 4.039470 4.903567 4.736513 3.640872 2.315365 11 C 4.271732 3.733640 2.448857 1.413481 2.541995 12 C 5.191039 4.305374 2.925875 2.542288 3.890429 13 C 5.955658 4.971422 3.668885 3.509288 4.836944 14 O 6.949005 5.837065 4.585682 4.627028 6.003719 15 H 5.848228 4.990253 3.790307 3.540604 4.703577 16 H 5.681379 4.732327 3.410809 3.188315 4.511130 17 H 4.918808 4.614083 3.426308 2.152719 2.783720 18 H 3.395271 2.137656 1.085608 2.160315 3.408905 19 H 2.163441 1.086184 2.138462 3.445526 3.883427 20 H 1.085250 2.168315 3.398546 3.945634 3.401971 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 N 2.419233 2.559666 0.000000 9 O 3.543927 3.787404 1.235732 0.000000 10 O 2.648822 2.256731 1.232679 2.170559 0.000000 11 C 3.798158 4.666321 3.073664 2.772046 4.294044 12 C 5.012133 5.969397 4.536211 4.154902 5.754703 13 C 5.887995 6.855095 5.486748 5.043736 6.709093 14 O 7.006950 8.005558 6.689714 6.222662 7.915364 15 H 5.717653 6.625602 5.286112 4.851316 6.469761 16 H 5.577591 6.538360 5.160529 4.795002 6.339631 17 H 4.165934 4.854372 2.752449 2.053721 3.954542 18 H 3.866102 4.948171 4.701320 4.975592 5.714774 19 H 3.400411 4.308104 5.348239 6.104503 5.960539 20 H 2.148903 2.489483 4.568108 5.672486 4.659028 11 12 13 14 15 11 C 0.000000 12 C 1.462654 0.000000 13 C 2.564900 1.438284 0.000000 14 O 3.692862 2.348176 1.236103 0.000000 15 H 2.765429 2.171616 1.107218 2.039144 0.000000 16 H 2.219523 1.091885 2.149562 2.578350 3.112061 17 H 1.084715 2.184733 3.156373 4.265122 3.243849 18 H 2.628966 2.510038 3.064768 3.779091 3.380769 19 H 4.587239 4.903681 5.422878 6.121879 5.492069 20 H 5.356886 6.246727 6.968595 7.925272 6.834843 16 17 18 19 20 16 H 0.000000 17 H 2.833264 0.000000 18 H 2.868727 3.708914 0.000000 19 H 5.232327 5.544918 2.456328 0.000000 20 H 6.707000 5.990409 4.294915 2.503549 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860914 2.302949 -0.135886 2 6 0 0.500954 2.600279 0.038096 3 6 0 -0.417298 1.580222 0.191029 4 6 0 -0.048692 0.196567 0.177952 5 6 0 1.355727 -0.062849 -0.003212 6 6 0 2.274573 0.973913 -0.151595 7 1 0 3.317586 0.715842 -0.281178 8 7 0 1.922150 -1.417253 -0.047611 9 8 0 1.158698 -2.388719 -0.068266 10 8 0 3.149914 -1.524785 -0.070677 11 6 0 -1.057177 -0.777855 0.355118 12 6 0 -2.471074 -0.469412 0.567518 13 6 0 -3.447019 -0.375478 -0.484799 14 8 0 -4.641633 -0.144151 -0.267233 15 1 0 -3.074295 -0.513928 -1.518162 16 1 0 -2.857527 -0.354567 1.582248 17 1 0 -0.770531 -1.824007 0.352379 18 1 0 -1.467544 1.818738 0.327542 19 1 0 0.165282 3.633182 0.053284 20 1 0 2.590692 3.096734 -0.258749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593285 0.5097972 0.3714720 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) 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) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.18628 -19.18522 -19.16029 -14.57791 -10.27771 Alpha occ. eigenvalues -- -10.27022 -10.24889 -10.24551 -10.23662 -10.23006 Alpha occ. eigenvalues -- -10.22921 -10.22865 -10.22754 -1.22895 -1.05453 Alpha occ. eigenvalues -- -1.04869 -0.90601 -0.83893 -0.82082 -0.77636 Alpha occ. eigenvalues -- -0.72384 -0.68323 -0.62994 -0.61066 -0.58663 Alpha occ. eigenvalues -- -0.55860 -0.53883 -0.52204 -0.52038 -0.50370 Alpha occ. eigenvalues -- -0.48474 -0.46607 -0.46288 -0.45232 -0.42070 Alpha occ. eigenvalues -- -0.41391 -0.40815 -0.40123 -0.38395 -0.32859 Alpha occ. eigenvalues -- -0.31567 -0.31421 -0.30040 -0.29447 -0.27288 Alpha occ. eigenvalues -- -0.25868 -0.21867 Alpha virt. eigenvalues -- -0.09091 -0.02219 -0.00996 0.00170 0.07297 Alpha virt. eigenvalues -- 0.11526 0.11849 0.12838 0.13048 0.15292 Alpha virt. eigenvalues -- 0.15600 0.16324 0.18245 0.21497 0.24040 Alpha virt. eigenvalues -- 0.24790 0.26442 0.28611 0.29956 0.33021 Alpha virt. eigenvalues -- 0.33940 0.36089 0.37529 0.45097 0.47042 Alpha virt. eigenvalues -- 0.48381 0.49604 0.50646 0.52025 0.53270 Alpha virt. eigenvalues -- 0.53865 0.54676 0.55941 0.56906 0.57669 Alpha virt. eigenvalues -- 0.57991 0.59267 0.59352 0.62038 0.62529 Alpha virt. eigenvalues -- 0.65335 0.66086 0.68178 0.70053 0.71277 Alpha virt. eigenvalues -- 0.73656 0.75417 0.78052 0.79282 0.79998 Alpha virt. eigenvalues -- 0.80246 0.81945 0.82310 0.84539 0.85066 Alpha virt. eigenvalues -- 0.86687 0.88319 0.89724 0.92256 0.93460 Alpha virt. eigenvalues -- 0.94138 0.95682 0.97289 0.98779 0.99151 Alpha virt. eigenvalues -- 1.02349 1.04242 1.05128 1.06488 1.09043 Alpha virt. eigenvalues -- 1.11136 1.14620 1.19368 1.20157 1.21313 Alpha virt. eigenvalues -- 1.24334 1.27485 1.28171 1.31489 1.33357 Alpha virt. eigenvalues -- 1.37407 1.38571 1.40810 1.41557 1.43508 Alpha virt. eigenvalues -- 1.45246 1.45951 1.48931 1.51974 1.54101 Alpha virt. eigenvalues -- 1.58801 1.65311 1.69310 1.70164 1.71291 Alpha virt. eigenvalues -- 1.71686 1.75665 1.76305 1.78447 1.80117 Alpha virt. eigenvalues -- 1.80435 1.82307 1.82424 1.86414 1.87920 Alpha virt. eigenvalues -- 1.89311 1.91833 1.92386 1.95407 1.97123 Alpha virt. eigenvalues -- 1.98340 2.01312 2.03489 2.05593 2.10810 Alpha virt. eigenvalues -- 2.11483 2.12978 2.14378 2.15026 2.18674 Alpha virt. eigenvalues -- 2.20553 2.23426 2.26839 2.30814 2.34344 Alpha virt. eigenvalues -- 2.36160 2.39700 2.44024 2.49179 2.52120 Alpha virt. eigenvalues -- 2.56418 2.56469 2.57729 2.60757 2.62413 Alpha virt. eigenvalues -- 2.66893 2.69631 2.71931 2.75280 2.82455 Alpha virt. eigenvalues -- 2.83202 2.86939 2.90103 2.91479 2.94346 Alpha virt. eigenvalues -- 2.99831 3.05586 3.23925 3.38123 3.73638 Alpha virt. eigenvalues -- 3.80897 3.92363 3.98711 4.04639 4.07258 Alpha virt. eigenvalues -- 4.09350 4.11723 4.23293 4.33223 4.37007 Alpha virt. eigenvalues -- 4.40798 4.70592 Beta occ. eigenvalues -- -19.18588 -19.18383 -19.15135 -14.57807 -10.27912 Beta occ. eigenvalues -- -10.26720 -10.25059 -10.23531 -10.23013 -10.22915 Beta occ. eigenvalues -- -10.22770 -10.22668 -10.22566 -1.22788 -1.05279 Beta occ. eigenvalues -- -1.03182 -0.90137 -0.82030 -0.81628 -0.76069 Beta occ. eigenvalues -- -0.71804 -0.67144 -0.62470 -0.60634 -0.57809 Beta occ. eigenvalues -- -0.55355 -0.53519 -0.52034 -0.51689 -0.49813 Beta occ. eigenvalues -- -0.47964 -0.46027 -0.45212 -0.44299 -0.41186 Beta occ. eigenvalues -- -0.40060 -0.39918 -0.38283 -0.37456 -0.31436 Beta occ. eigenvalues -- -0.31181 -0.30272 -0.29376 -0.28678 -0.26192 Beta virt. eigenvalues -- -0.13464 -0.13224 -0.07850 -0.00984 0.00641 Beta virt. eigenvalues -- 0.03347 0.07559 0.11946 0.12281 0.13308 Beta virt. eigenvalues -- 0.13692 0.16063 0.16489 0.16750 0.18513 Beta virt. eigenvalues -- 0.22483 0.24394 0.25171 0.26702 0.29307 Beta virt. eigenvalues -- 0.30365 0.34054 0.34806 0.36966 0.37939 Beta virt. eigenvalues -- 0.45539 0.48033 0.48779 0.50170 0.51199 Beta virt. eigenvalues -- 0.53615 0.53827 0.54948 0.55267 0.56523 Beta virt. eigenvalues -- 0.57210 0.57771 0.58202 0.59638 0.61270 Beta virt. eigenvalues -- 0.63334 0.63414 0.65665 0.66831 0.70017 Beta virt. eigenvalues -- 0.70185 0.72137 0.74617 0.75700 0.78478 Beta virt. eigenvalues -- 0.79580 0.80304 0.80554 0.82111 0.82581 Beta virt. eigenvalues -- 0.84932 0.85891 0.87390 0.88551 0.90068 Beta virt. eigenvalues -- 0.92710 0.93817 0.94824 0.96339 0.98875 Beta virt. eigenvalues -- 0.99223 1.00359 1.02824 1.04787 1.05495 Beta virt. eigenvalues -- 1.06893 1.09445 1.11590 1.15055 1.19608 Beta virt. eigenvalues -- 1.21017 1.21996 1.24932 1.28102 1.28470 Beta virt. eigenvalues -- 1.32349 1.34822 1.38093 1.39875 1.41457 Beta virt. eigenvalues -- 1.41838 1.43782 1.45529 1.46569 1.49476 Beta virt. eigenvalues -- 1.52494 1.54548 1.59580 1.65529 1.69746 Beta virt. eigenvalues -- 1.71353 1.72223 1.73544 1.76471 1.78033 Beta virt. eigenvalues -- 1.80160 1.80710 1.81669 1.82856 1.84201 Beta virt. eigenvalues -- 1.87612 1.89496 1.89651 1.92673 1.93604 Beta virt. eigenvalues -- 1.95824 1.98117 1.98854 2.02641 2.04522 Beta virt. eigenvalues -- 2.06333 2.11331 2.12082 2.13252 2.14883 Beta virt. eigenvalues -- 2.15816 2.19970 2.21365 2.24124 2.27360 Beta virt. eigenvalues -- 2.32419 2.35379 2.37633 2.40917 2.44623 Beta virt. eigenvalues -- 2.50676 2.52834 2.56958 2.57427 2.58412 Beta virt. eigenvalues -- 2.61062 2.63023 2.67216 2.70052 2.72325 Beta virt. eigenvalues -- 2.76322 2.82869 2.83585 2.87122 2.90295 Beta virt. eigenvalues -- 2.92052 2.94802 3.00434 3.05677 3.24207 Beta virt. eigenvalues -- 3.38303 3.73820 3.82213 3.92425 3.98970 Beta virt. eigenvalues -- 4.04959 4.07837 4.09727 4.11934 4.24538 Beta virt. eigenvalues -- 4.33695 4.38030 4.42344 4.71012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925348 0.505469 -0.022849 -0.030774 -0.011476 0.476242 2 C 0.505469 4.876407 0.513249 -0.014701 -0.049998 -0.019793 3 C -0.022849 0.513249 5.071002 0.469280 -0.003204 -0.057217 4 C -0.030774 -0.014701 0.469280 4.712049 0.410347 -0.056125 5 C -0.011476 -0.049998 -0.003204 0.410347 5.069543 0.445646 6 C 0.476242 -0.019793 -0.057217 -0.056125 0.445646 5.083185 7 H -0.036172 0.004147 0.000274 0.004752 -0.026960 0.347033 8 N 0.004525 -0.000333 0.005110 -0.037514 0.172160 -0.055181 9 O -0.000041 0.000000 -0.000085 -0.021369 -0.068239 0.007992 10 O 0.001427 -0.000013 -0.000069 0.003446 -0.095226 -0.001253 11 C -0.000775 0.009746 -0.090387 0.465445 -0.060241 0.010826 12 C -0.000001 0.000553 -0.014041 -0.036536 0.004846 -0.000179 13 C 0.000000 0.000021 -0.000386 -0.003757 -0.000064 -0.000002 14 O 0.000000 -0.000000 -0.000057 0.000049 0.000001 -0.000000 15 H 0.000000 0.000004 0.000447 -0.000027 -0.000052 -0.000000 16 H -0.000001 0.000008 0.000669 -0.001446 -0.000125 0.000003 17 H 0.000002 -0.000171 0.005741 -0.015629 -0.007862 -0.000292 18 H 0.004745 -0.042219 0.356128 -0.037209 0.005785 0.000271 19 H -0.040068 0.361636 -0.036346 0.003340 0.000746 0.004047 20 H 0.362793 -0.039389 0.004438 0.000749 0.003201 -0.037241 7 8 9 10 11 12 1 C -0.036172 0.004525 -0.000041 0.001427 -0.000775 -0.000001 2 C 0.004147 -0.000333 0.000000 -0.000013 0.009746 0.000553 3 C 0.000274 0.005110 -0.000085 -0.000069 -0.090387 -0.014041 4 C 0.004752 -0.037514 -0.021369 0.003446 0.465445 -0.036536 5 C -0.026960 0.172160 -0.068239 -0.095226 -0.060241 0.004846 6 C 0.347033 -0.055181 0.007992 -0.001253 0.010826 -0.000179 7 H 0.509543 -0.014237 0.000274 0.022183 -0.000119 0.000001 8 N -0.014237 6.003116 0.267504 0.298746 -0.017284 0.000113 9 O 0.000274 0.267504 8.301842 -0.099739 -0.002839 0.001100 10 O 0.022183 0.298746 -0.099739 8.263918 0.000166 0.000003 11 C -0.000119 -0.017284 -0.002839 0.000166 5.391913 0.241122 12 C 0.000001 0.000113 0.001100 0.000003 0.241122 5.468640 13 C 0.000000 0.000001 0.000001 -0.000000 -0.014126 0.374157 14 O 0.000000 0.000000 0.000000 0.000000 0.004072 -0.063289 15 H 0.000000 -0.000001 0.000003 0.000000 0.012059 -0.120475 16 H -0.000000 -0.000000 -0.000004 -0.000000 -0.034412 0.338686 17 H -0.000008 -0.000231 0.023035 0.000168 0.334212 -0.039940 18 H 0.000012 -0.000049 -0.000001 0.000000 -0.018994 0.013941 19 H -0.000140 0.000004 -0.000000 0.000000 -0.000184 -0.000003 20 H -0.004721 -0.000072 0.000001 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000001 0.000002 0.004745 2 C 0.000021 -0.000000 0.000004 0.000008 -0.000171 -0.042219 3 C -0.000386 -0.000057 0.000447 0.000669 0.005741 0.356128 4 C -0.003757 0.000049 -0.000027 -0.001446 -0.015629 -0.037209 5 C -0.000064 0.000001 -0.000052 -0.000125 -0.007862 0.005785 6 C -0.000002 -0.000000 -0.000000 0.000003 -0.000292 0.000271 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000008 0.000012 8 N 0.000001 0.000000 -0.000001 -0.000000 -0.000231 -0.000049 9 O 0.000001 0.000000 0.000003 -0.000004 0.023035 -0.000001 10 O -0.000000 0.000000 0.000000 -0.000000 0.000168 0.000000 11 C -0.014126 0.004072 0.012059 -0.034412 0.334212 -0.018994 12 C 0.374157 -0.063289 -0.120475 0.338686 -0.039940 0.013941 13 C 4.602693 0.489750 0.359587 -0.030033 0.000125 0.001741 14 O 0.489750 8.012464 -0.051685 0.002006 -0.000024 0.000052 15 H 0.359587 -0.051685 0.673413 0.005732 0.000303 0.000242 16 H -0.030033 0.002006 0.005732 0.530341 0.001600 0.000107 17 H 0.000125 -0.000024 0.000303 0.001600 0.470106 0.000214 18 H 0.001741 0.000052 0.000242 0.000107 0.000214 0.563867 19 H -0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.005026 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000169 19 20 1 C -0.040068 0.362793 2 C 0.361636 -0.039389 3 C -0.036346 0.004438 4 C 0.003340 0.000749 5 C 0.000746 0.003201 6 C 0.004047 -0.037241 7 H -0.000140 -0.004721 8 N 0.000004 -0.000072 9 O -0.000000 0.000001 10 O 0.000000 0.000000 11 C -0.000184 0.000010 12 C -0.000003 0.000000 13 C -0.000001 0.000000 14 O -0.000000 0.000000 15 H -0.000000 -0.000000 16 H 0.000000 -0.000000 17 H 0.000002 -0.000000 18 H -0.005026 -0.000169 19 H 0.561879 -0.004502 20 H -0.004502 0.558797 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.266784 -0.013964 -0.010692 0.000903 -0.010947 0.014936 2 C -0.013964 -0.120135 0.010459 -0.000915 0.002314 -0.001789 3 C -0.010692 0.010459 0.271168 -0.010044 0.008116 -0.000561 4 C 0.000903 -0.000915 -0.010044 -0.131288 -0.007601 0.004141 5 C -0.010947 0.002314 0.008116 -0.007601 0.246474 -0.014718 6 C 0.014936 -0.001789 -0.000561 0.004141 -0.014718 -0.104586 7 H -0.000621 0.000001 0.000029 -0.000136 -0.000087 0.001023 8 N -0.000156 0.000016 0.000067 0.000087 0.011930 -0.000224 9 O 0.000005 -0.000002 -0.000047 0.002108 -0.005135 0.000024 10 O 0.000042 -0.000001 -0.000007 0.000024 -0.005004 0.001144 11 C 0.000354 -0.000621 -0.015326 -0.000167 -0.017385 -0.000181 12 C -0.000013 0.000327 -0.003005 -0.013755 0.000561 -0.000045 13 C -0.000001 0.000013 0.000317 0.000094 0.000008 -0.000000 14 O 0.000000 -0.000000 0.000016 0.000008 -0.000000 0.000000 15 H 0.000001 -0.000003 -0.000251 -0.000199 -0.000029 0.000001 16 H -0.000001 0.000006 0.000607 0.000215 0.000066 -0.000000 17 H -0.000006 0.000030 0.000293 -0.012481 0.001217 -0.000029 18 H -0.000057 0.000578 -0.003049 0.000786 0.000155 -0.000061 19 H -0.000714 0.001736 -0.001490 -0.000011 -0.000001 0.000000 20 H -0.000039 0.000381 -0.000003 -0.000038 0.000031 -0.000083 7 8 9 10 11 12 1 C -0.000621 -0.000156 0.000005 0.000042 0.000354 -0.000013 2 C 0.000001 0.000016 -0.000002 -0.000001 -0.000621 0.000327 3 C 0.000029 0.000067 -0.000047 -0.000007 -0.015326 -0.003005 4 C -0.000136 0.000087 0.002108 0.000024 -0.000167 -0.013755 5 C -0.000087 0.011930 -0.005135 -0.005004 -0.017385 0.000561 6 C 0.001023 -0.000224 0.000024 0.001144 -0.000181 -0.000045 7 H 0.003350 0.000240 -0.000004 -0.000237 -0.000001 0.000000 8 N 0.000240 -0.012166 0.000440 -0.008370 -0.000156 0.000012 9 O -0.000004 0.000440 0.017253 0.001409 -0.000398 0.000123 10 O -0.000237 -0.008370 0.001409 0.063398 0.000025 0.000000 11 C -0.000001 -0.000156 -0.000398 0.000025 0.755604 -0.064690 12 C 0.000000 0.000012 0.000123 0.000000 -0.064690 0.826280 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.014883 0.039390 14 O -0.000000 -0.000000 -0.000000 -0.000000 0.000690 -0.017805 15 H 0.000000 -0.000001 0.000001 0.000000 0.006825 -0.002261 16 H 0.000000 0.000001 -0.000002 -0.000000 -0.009312 -0.001401 17 H 0.000001 0.000023 -0.001403 -0.000015 0.015018 -0.012429 18 H 0.000000 0.000001 -0.000001 -0.000000 -0.001065 0.006887 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000001 0.000015 20 H 0.000064 0.000001 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000001 -0.000001 -0.000006 -0.000057 2 C 0.000013 -0.000000 -0.000003 0.000006 0.000030 0.000578 3 C 0.000317 0.000016 -0.000251 0.000607 0.000293 -0.003049 4 C 0.000094 0.000008 -0.000199 0.000215 -0.012481 0.000786 5 C 0.000008 -0.000000 -0.000029 0.000066 0.001217 0.000155 6 C -0.000000 0.000000 0.000001 -0.000000 -0.000029 -0.000061 7 H -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000001 0.000001 0.000023 0.000001 9 O 0.000000 -0.000000 0.000001 -0.000002 -0.001403 -0.000001 10 O -0.000000 -0.000000 0.000000 -0.000000 -0.000015 -0.000000 11 C -0.014883 0.000690 0.006825 -0.009312 0.015018 -0.001065 12 C 0.039390 -0.017805 -0.002261 -0.001401 -0.012429 0.006887 13 C -0.090130 -0.041152 -0.001069 -0.008967 -0.000278 -0.000154 14 O -0.041152 0.402394 0.002225 0.002299 0.000023 -0.000132 15 H -0.001069 0.002225 -0.001013 0.000449 -0.000024 -0.000010 16 H -0.008967 0.002299 0.000449 0.009420 -0.000094 0.000074 17 H -0.000278 0.000023 -0.000024 -0.000094 0.010942 0.000056 18 H -0.000154 -0.000132 -0.000010 0.000074 0.000056 -0.014284 19 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000201 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000005 19 20 1 C -0.000714 -0.000039 2 C 0.001736 0.000381 3 C -0.001490 -0.000003 4 C -0.000011 -0.000038 5 C -0.000001 0.000031 6 C 0.000000 -0.000083 7 H 0.000001 0.000064 8 N -0.000000 0.000001 9 O -0.000000 -0.000000 10 O -0.000000 -0.000000 11 C -0.000001 0.000000 12 C 0.000015 0.000000 13 C 0.000001 0.000000 14 O -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000201 0.000005 19 H 0.005076 0.000083 20 H 0.000083 -0.012025 Mulliken charges and spin densities: 1 2 1 C -0.138393 0.245815 2 C -0.104623 -0.121569 3 C -0.201698 0.246597 4 C 0.185631 -0.168270 5 C 0.211173 0.209964 6 C -0.147962 -0.101008 7 H 0.194139 0.003623 8 N 0.373623 -0.008254 9 O -0.409433 0.014370 10 O -0.393759 0.052407 11 C -0.230210 0.654329 12 C -0.168698 0.758192 13 C 0.220295 -0.116810 14 O -0.393339 0.348565 15 H 0.120451 0.004642 16 H 0.186869 -0.006643 17 H 0.228650 0.000845 18 H 0.156561 -0.010069 19 H 0.154617 0.004895 20 H 0.156105 -0.011622 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.017712 0.234193 2 C 0.049994 -0.116674 3 C -0.045137 0.236528 4 C 0.185631 -0.168270 5 C 0.211173 0.209964 6 C 0.046178 -0.097384 8 N 0.373623 -0.008254 9 O -0.409433 0.014370 10 O -0.393759 0.052407 11 C -0.001560 0.655174 12 C 0.018171 0.751549 13 C 0.340746 -0.112168 14 O -0.393339 0.348565 Electronic spatial extent (au): = 2765.9272 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1597 Y= 3.8225 Z= 0.4370 Tot= 4.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3125 YY= -71.4640 ZZ= -72.0164 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0482 YY= 7.8003 ZZ= 7.2479 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.6566 YYY= 24.2363 ZZZ= -1.1412 XYY= -8.9987 XXY= 18.6642 XXZ= 4.4668 XZZ= -4.3117 YZZ= -11.7902 YYZ= -0.1118 XYZ= -2.4616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2981.5836 YYYY= -967.1327 ZZZZ= -113.7638 XXXY= 54.8541 XXXZ= -37.6760 YYYX= 27.6568 YYYZ= -3.9847 ZZZX= -0.1044 ZZZY= 1.5373 XXYY= -553.2517 XXZZ= -392.1929 YYZZ= -195.6629 XXYZ= -4.2550 YYXZ= -1.6141 ZZXY= -14.3930 N-N= 7.168675512015D+02 E-N=-2.896094218826D+03 KE= 6.217209772656D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02705 15.20339 5.42495 5.07130 2 C(13) -0.01791 -10.06780 -3.59244 -3.35826 3 C(13) 0.02965 16.66550 5.94667 5.55901 4 C(13) -0.00494 -2.77694 -0.99088 -0.92629 5 C(13) 0.02691 15.12640 5.39748 5.04562 6 C(13) -0.01493 -8.39276 -2.99474 -2.79952 7 H(1) 0.00122 2.73040 0.97427 0.91076 8 N(14) -0.00703 -1.13629 -0.40546 -0.37902 9 O(17) 0.00457 -1.38573 -0.49446 -0.46223 10 O(17) 0.00710 -2.15055 -0.76737 -0.71734 11 C(13) 0.05278 29.66577 10.58548 9.89544 12 C(13) 0.06160 34.62516 12.35512 11.54971 13 C(13) 0.00039 0.21658 0.07728 0.07224 14 O(17) 0.04207 -12.75125 -4.54996 -4.25336 15 H(1) 0.00018 0.39452 0.14078 0.13160 16 H(1) 0.00339 7.57678 2.70358 2.52734 17 H(1) 0.01029 23.00637 8.20924 7.67410 18 H(1) -0.00341 -7.62222 -2.71980 -2.54250 19 H(1) 0.00168 3.75129 1.33855 1.25129 20 H(1) -0.00373 -8.34190 -2.97660 -2.78256 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.113194 -0.120470 0.233664 2 Atom 0.050095 0.045584 -0.095679 3 Atom -0.092588 -0.116572 0.209160 4 Atom 0.082836 0.068124 -0.150960 5 Atom -0.100205 -0.113459 0.213663 6 Atom 0.034393 0.044563 -0.078957 7 Atom -0.000289 0.004983 -0.004694 8 Atom 0.007104 -0.007733 0.000629 9 Atom -0.001707 -0.023496 0.025203 10 Atom -0.099278 -0.107790 0.207068 11 Atom -0.334040 -0.354839 0.688879 12 Atom -0.377703 0.794242 -0.416538 13 Atom 0.092652 -0.123516 0.030863 14 Atom -0.561630 1.214481 -0.652851 15 Atom 0.002971 -0.015082 0.012111 16 Atom -0.030180 -0.013551 0.043730 17 Atom -0.032572 0.048414 -0.015843 18 Atom 0.013083 0.002547 -0.015630 19 Atom 0.003486 0.001135 -0.004620 20 Atom -0.001201 0.003398 -0.002197 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007471 0.046620 0.009910 2 Atom 0.006939 -0.020181 -0.005008 3 Atom 0.002160 0.044204 0.006881 4 Atom 0.038185 -0.035254 -0.013106 5 Atom 0.002855 0.043433 0.006769 6 Atom 0.003658 -0.015026 -0.003824 7 Atom 0.001378 -0.000629 -0.000511 8 Atom -0.002018 -0.003002 -0.000249 9 Atom -0.021396 -0.006436 -0.003377 10 Atom 0.002800 -0.002990 0.009176 11 Atom -0.001779 0.156067 0.045323 12 Atom 0.185487 -0.010320 -0.069598 13 Atom -0.037212 0.033542 0.005478 14 Atom 0.351600 -0.007286 -0.113352 15 Atom -0.002202 0.012880 -0.000116 16 Atom 0.000320 -0.039683 0.009422 17 Atom -0.033863 0.004938 0.001262 18 Atom 0.003887 -0.004142 -0.001142 19 Atom 0.005230 -0.001205 -0.000878 20 Atom 0.017818 -0.000674 -0.002549 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1262 -16.938 -6.044 -5.650 -0.6615 0.7471 0.0651 1 C(13) Bbb -0.1139 -15.287 -5.455 -5.099 0.7383 0.6640 -0.1180 Bcc 0.2401 32.225 11.499 10.749 0.1314 0.0300 0.9909 Baa -0.0985 -13.222 -4.718 -4.411 0.1332 0.0280 0.9907 2 C(13) Bbb 0.0409 5.491 1.959 1.832 -0.5334 0.8445 0.0478 Bcc 0.0576 7.732 2.759 2.579 0.8353 0.5348 -0.1274 Baa -0.1168 -15.673 -5.593 -5.228 -0.0672 0.9977 -0.0120 3 C(13) Bbb -0.0989 -13.265 -4.733 -4.425 0.9876 0.0648 -0.1432 Bcc 0.2157 28.939 10.326 9.653 0.1421 0.0214 0.9896 Baa -0.1564 -20.989 -7.489 -7.001 0.1404 0.0339 0.9895 4 C(13) Bbb 0.0373 5.010 1.788 1.671 -0.6139 0.7871 0.0602 Bcc 0.1191 15.979 5.702 5.330 0.7768 0.6159 -0.1313 Baa -0.1141 -15.307 -5.462 -5.106 -0.2347 0.9720 0.0110 5 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 0.9627 0.2340 -0.1359 Bcc 0.2197 29.483 10.520 9.835 0.1347 0.0213 0.9907 Baa -0.0810 -10.870 -3.879 -3.626 0.1283 0.0265 0.9914 6 C(13) Bbb 0.0347 4.650 1.659 1.551 0.9182 -0.3809 -0.1086 Bcc 0.0463 6.220 2.219 2.075 0.3747 0.9243 -0.0731 Baa -0.0048 -2.557 -0.912 -0.853 0.1281 0.0338 0.9912 7 H(1) Bbb -0.0006 -0.305 -0.109 -0.102 0.9615 -0.2493 -0.1158 Bcc 0.0054 2.862 1.021 0.955 0.2432 0.9678 -0.0644 Baa -0.0081 -0.311 -0.111 -0.104 0.1469 0.9860 0.0791 8 N(14) Bbb -0.0004 -0.016 -0.006 -0.005 0.3383 -0.1252 0.9327 Bcc 0.0085 0.327 0.117 0.109 0.9295 -0.1103 -0.3520 Baa -0.0372 2.695 0.961 0.899 0.5265 0.8443 0.0999 9 O(17) Bbb 0.0105 -0.761 -0.272 -0.254 0.8125 -0.5343 0.2332 Bcc 0.0267 -1.934 -0.690 -0.645 -0.2503 0.0416 0.9673 Baa -0.1089 7.882 2.812 2.629 -0.2874 0.9573 -0.0305 10 O(17) Bbb -0.0984 7.123 2.542 2.376 0.9578 0.2875 0.0007 Bcc 0.2074 -15.005 -5.354 -5.005 -0.0095 0.0290 0.9995 Baa -0.3655 -49.040 -17.499 -16.358 0.7079 0.6933 -0.1346 11 C(13) Bbb -0.3486 -46.774 -16.690 -15.602 -0.6908 0.7194 0.0725 Bcc 0.7140 95.814 34.189 31.960 0.1471 0.0417 0.9882 Baa -0.4205 -56.431 -20.136 -18.823 -0.0211 0.0604 0.9980 12 C(13) Bbb -0.4063 -54.528 -19.457 -18.189 0.9881 -0.1509 0.0300 Bcc 0.8269 110.959 39.593 37.012 0.1524 0.9867 -0.0565 Baa -0.1305 -17.513 -6.249 -5.842 0.1742 0.9822 -0.0696 13 C(13) Bbb 0.0187 2.516 0.898 0.839 -0.3554 0.1286 0.9258 Bcc 0.1118 14.997 5.351 5.002 0.9183 -0.1366 0.3715 Baa -0.6649 48.109 17.166 16.047 -0.3458 0.1208 0.9305 14 O(17) Bbb -0.6232 45.097 16.092 15.043 0.9195 -0.1536 0.3617 Bcc 1.2881 -93.206 -33.258 -31.090 0.1866 0.9807 -0.0580 Baa -0.0155 -8.246 -2.942 -2.750 0.1701 0.9825 -0.0753 15 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.7978 -0.1822 -0.5748 Bcc 0.0213 11.343 4.047 3.784 0.5784 -0.0377 0.8149 Baa -0.0479 -25.577 -9.126 -8.532 0.9066 -0.1193 0.4047 16 H(1) Bbb -0.0140 -7.483 -2.670 -2.496 0.1543 0.9865 -0.0549 Bcc 0.0620 33.060 11.797 11.028 -0.3927 0.1122 0.9128 Baa -0.0457 -24.397 -8.705 -8.138 0.9270 0.3357 -0.1674 17 H(1) Bbb -0.0150 -7.995 -2.853 -2.667 0.1551 0.0632 0.9859 Bcc 0.0607 32.392 11.558 10.805 -0.3415 0.9399 -0.0065 Baa -0.0162 -8.662 -3.091 -2.889 0.1357 0.0321 0.9902 18 H(1) Bbb 0.0013 0.678 0.242 0.226 -0.3089 0.9510 0.0115 Bcc 0.0150 7.984 2.849 2.663 0.9414 0.3075 -0.1389 Baa -0.0048 -2.562 -0.914 -0.854 0.1166 0.0440 0.9922 19 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 -0.6202 0.7835 0.0381 Bcc 0.0078 4.188 1.494 1.397 0.7757 0.6198 -0.1186 Baa -0.0170 -9.050 -3.229 -3.019 0.7451 -0.6621 -0.0803 20 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.1324 0.0289 0.9908 Bcc 0.0193 10.310 3.679 3.439 0.6537 0.7489 -0.1092 --------------------------------------------------------------------------------- B after Tr= 0.046856 0.065222 0.099313 Rot= 0.999778 0.001931 -0.006898 0.019814 Ang= 2.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 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=1.40291349 B2=1.38097498 B3=1.43197134 B4=1.43962149 B5=1.39201166 B6=1.08225211 B7=1.46874632 B8=1.23573161 B9=1.23267927 B10=1.413481 B11=1.46265417 B12=1.43828402 B13=1.23610276 B14=1.10721767 B15=1.091885 B16=1.08471507 B17=1.08560778 B18=1.08618393 B19=1.08524962 A1=120.11635595 A2=122.78956117 A3=115.23829232 A4=119.46004431 A5=121.02500057 A6=123.10629496 A7=119.15603855 A8=117.71809054 A9=118.77138002 A10=124.23015993 A11=124.29509331 A12=122.63048097 A13=116.50377478 A14=119.951611 A15=118.42517596 A16=119.66384253 A17=120.18888774 A18=120.72280109 D1=-0.17776236 D2=0.16186503 D3=-0.05782351 D4=-179.81955138 D5=-179.81173877 D6=7.63347533 D7=-172.79818909 D8=179.39835471 D9=-0.64439383 D10=92.5546859 D11=178.22491025 D12=-2.24778367 D13=-91.25168339 D14=-179.50598871 D15=179.85486205 D16=179.93519709 D17=179.88983835 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\FOpt\UB3LYP\6-31G(d)\C9H7N1O3(3)\PLAMPKIN\03-Apr -2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N T1 Twis ted\\0,3\C,0.0233547853,0.0024298803,0.0362186161\C,0.1080765883,-0.16 59998755,1.4264056193\C,1.3422415079,-0.2291619503,2.0427978663\C,2.57 53301288,-0.133196108,1.3211158453\C,2.4419098391,0.0386592149,-0.1019 705259\C,1.1917541618,0.1061570041,-0.7133012622\H,1.155894068,0.23946 4577,-1.7867130027\N,3.5925679571,0.1523327456,-1.0076636225\O,4.72943 94548,-0.0418345693,-0.5639803175\O,3.3684550813,0.4321649455,-2.18705 56404\C,3.7908660204,-0.1955750534,2.0398020748\C,3.8813043842,-0.3401 213087,3.4924839064\C,3.9934865217,-1.600602655,4.1760501882\O,4.10013 84802,-1.6854002346,5.4046204038\H,3.9718575632,-2.5092428925,3.543724 2582\H,3.9282964141,0.5474053525,4.1267559557\H,4.721450601,-0.1141398 202,1.4884515311\H,1.3992198968,-0.3572642729,3.1193142471\H,-0.796050 9915,-0.2472009256,2.0228578309\H,-0.9412971879,0.0515725274,-0.458552 3397\\Version=ES64L-G16RevC.01\State=3-A\HF=-627.3910651\S2=2.043668\S 2-1=0.\S2A=2.001055\RMSD=7.128e-09\RMSF=8.604e-06\Dipole=-1.559485,0.2 585267,0.0231781\Quadrupole=8.324399,3.5810095,-11.9054085,0.3338344,1 .932033,5.5944542\PG=C01 [X(C9H7N1O3)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 1 hours 50 minutes 58.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 35.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:18:59 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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/305141.kestrel.chem.wisc.edu/Gau-7813.chk" ------------------ C9H7O3N T1 Twisted ------------------ Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. (old form). C,0,0.0233547853,0.0024298803,0.0362186161 C,0,0.1080765883,-0.1659998755,1.4264056193 C,0,1.3422415079,-0.2291619503,2.0427978663 C,0,2.5753301288,-0.133196108,1.3211158453 C,0,2.4419098391,0.0386592149,-0.1019705259 C,0,1.1917541618,0.1061570041,-0.7133012622 H,0,1.155894068,0.239464577,-1.7867130027 N,0,3.5925679571,0.1523327456,-1.0076636225 O,0,4.7294394548,-0.0418345693,-0.5639803175 O,0,3.3684550813,0.4321649455,-2.1870556404 C,0,3.7908660204,-0.1955750534,2.0398020748 C,0,3.8813043842,-0.3401213087,3.4924839064 C,0,3.9934865217,-1.600602655,4.1760501882 O,0,4.1001384802,-1.6854002346,5.4046204038 H,0,3.9718575632,-2.5092428925,3.5437242582 H,0,3.9282964141,0.5474053525,4.1267559557 H,0,4.721450601,-0.1141398202,1.4884515311 H,0,1.3992198968,-0.3572642729,3.1193142471 H,0,-0.7960509915,-0.2472009256,2.0228578309 H,0,-0.9412971879,0.0515725274,-0.4585523397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.392 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.381 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.432 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4396 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4135 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4687 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0823 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2357 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2327 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4627 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4383 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2361 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1072 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.46 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.7228 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8171 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1164 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.1889 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.6948 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7896 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.6638 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 117.5466 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.2383 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.7714 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 125.9853 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5122 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.1063 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 115.3815 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8827 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.025 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.0922 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.156 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.7181 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 123.1244 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 124.2302 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 118.4252 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 117.3354 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 124.2951 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 119.9516 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 115.6529 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 122.6305 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 116.5038 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 120.864 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0578 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 179.9352 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 179.8898 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) -0.1171 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.8196 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) -179.6467 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) 0.2323 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1778 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.8549 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) 179.8292 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -0.1382 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1619 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.3984 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -179.8701 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) -0.6336 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.084 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.8117 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.0889 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 1.0154 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) -0.6444 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) -179.506 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 178.5021 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) -0.3595 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.3162 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.8013 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.5871 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -0.2954 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 7.6335 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) -172.7982 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -172.2682 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) 7.3002 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) 92.5547 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) -91.2517 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -88.5723 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) 87.6213 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 178.2249 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) -2.2478 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) 1.8833 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) -178.5894 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 0.023355 0.002430 0.036219 2 6 0 0.108077 -0.166000 1.426406 3 6 0 1.342242 -0.229162 2.042798 4 6 0 2.575330 -0.133196 1.321116 5 6 0 2.441910 0.038659 -0.101971 6 6 0 1.191754 0.106157 -0.713301 7 1 0 1.155894 0.239465 -1.786713 8 7 0 3.592568 0.152333 -1.007664 9 8 0 4.729439 -0.041835 -0.563980 10 8 0 3.368455 0.432165 -2.187056 11 6 0 3.790866 -0.195575 2.039802 12 6 0 3.881304 -0.340121 3.492484 13 6 0 3.993487 -1.600603 4.176050 14 8 0 4.100138 -1.685400 5.404620 15 1 0 3.971858 -2.509243 3.543724 16 1 0 3.928296 0.547405 4.126756 17 1 0 4.721451 -0.114140 1.488452 18 1 0 1.399220 -0.357264 3.119314 19 1 0 -0.796051 -0.247201 2.022858 20 1 0 -0.941297 0.051573 -0.458552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402913 0.000000 3 C 2.412355 1.380975 0.000000 4 C 2.860408 2.469717 1.431971 0.000000 5 C 2.422771 2.797248 2.425084 1.439621 0.000000 6 C 1.392012 2.413871 2.780498 2.471927 1.393259 7 H 2.159146 3.403888 3.862576 3.436899 2.128971 8 N 3.721753 4.262360 3.809832 2.557247 1.468746 9 O 4.744411 5.033294 4.278258 2.863935 2.335107 10 O 4.039470 4.903567 4.736513 3.640872 2.315365 11 C 4.271732 3.733640 2.448857 1.413481 2.541995 12 C 5.191039 4.305374 2.925875 2.542288 3.890429 13 C 5.955658 4.971422 3.668885 3.509288 4.836944 14 O 6.949005 5.837065 4.585682 4.627028 6.003719 15 H 5.848228 4.990253 3.790307 3.540604 4.703577 16 H 5.681379 4.732327 3.410809 3.188315 4.511130 17 H 4.918808 4.614083 3.426308 2.152719 2.783720 18 H 3.395271 2.137656 1.085608 2.160315 3.408905 19 H 2.163441 1.086184 2.138462 3.445526 3.883427 20 H 1.085250 2.168315 3.398546 3.945634 3.401971 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 N 2.419233 2.559666 0.000000 9 O 3.543927 3.787404 1.235732 0.000000 10 O 2.648822 2.256731 1.232679 2.170559 0.000000 11 C 3.798158 4.666321 3.073664 2.772046 4.294044 12 C 5.012133 5.969397 4.536211 4.154902 5.754703 13 C 5.887995 6.855095 5.486748 5.043736 6.709093 14 O 7.006950 8.005558 6.689714 6.222662 7.915364 15 H 5.717653 6.625602 5.286112 4.851316 6.469761 16 H 5.577591 6.538360 5.160529 4.795002 6.339631 17 H 4.165934 4.854372 2.752449 2.053721 3.954542 18 H 3.866102 4.948171 4.701320 4.975592 5.714774 19 H 3.400411 4.308104 5.348239 6.104503 5.960539 20 H 2.148903 2.489483 4.568108 5.672486 4.659028 11 12 13 14 15 11 C 0.000000 12 C 1.462654 0.000000 13 C 2.564900 1.438284 0.000000 14 O 3.692862 2.348176 1.236103 0.000000 15 H 2.765429 2.171616 1.107218 2.039144 0.000000 16 H 2.219523 1.091885 2.149562 2.578350 3.112061 17 H 1.084715 2.184733 3.156373 4.265122 3.243849 18 H 2.628966 2.510038 3.064768 3.779091 3.380769 19 H 4.587239 4.903681 5.422878 6.121879 5.492069 20 H 5.356886 6.246727 6.968595 7.925272 6.834843 16 17 18 19 20 16 H 0.000000 17 H 2.833264 0.000000 18 H 2.868727 3.708914 0.000000 19 H 5.232327 5.544918 2.456328 0.000000 20 H 6.707000 5.990409 4.294915 2.503549 0.000000 Stoichiometry C9H7NO3(3) Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860914 2.302949 -0.135886 2 6 0 0.500954 2.600279 0.038096 3 6 0 -0.417298 1.580222 0.191029 4 6 0 -0.048692 0.196567 0.177952 5 6 0 1.355727 -0.062849 -0.003212 6 6 0 2.274573 0.973913 -0.151595 7 1 0 3.317586 0.715842 -0.281178 8 7 0 1.922150 -1.417253 -0.047611 9 8 0 1.158698 -2.388719 -0.068266 10 8 0 3.149914 -1.524785 -0.070677 11 6 0 -1.057177 -0.777855 0.355118 12 6 0 -2.471074 -0.469412 0.567518 13 6 0 -3.447019 -0.375478 -0.484799 14 8 0 -4.641633 -0.144151 -0.267233 15 1 0 -3.074295 -0.513928 -1.518162 16 1 0 -2.857527 -0.354567 1.582248 17 1 0 -0.770531 -1.824007 0.352379 18 1 0 -1.467544 1.818738 0.327542 19 1 0 0.165282 3.633182 0.053284 20 1 0 2.590692 3.096734 -0.258749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593285 0.5097972 0.3714720 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 47 alpha electrons 45 beta electrons nuclear repulsion energy 716.8675512015 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.08D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305141.kestrel.chem.wisc.edu/Gau-7813.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 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(UB3LYP) = -627.391065083 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 1.0000 = 2.0437 S= 1.0145 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0437, after 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 47 NBE= 45 NFC= 0 NFV= 0 NROrb= 209 NOA= 47 NOB= 45 NVA= 162 NVB= 164 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 and R2 ints in memory in canonical form, NReq=514752386. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.38D-14 1.59D-09 XBig12= 5.47D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.38D-14 1.59D-09 XBig12= 2.33D+02 3.76D+00. 60 vectors produced by pass 2 Test12= 2.38D-14 1.59D-09 XBig12= 3.78D+00 4.57D-01. 60 vectors produced by pass 3 Test12= 2.38D-14 1.59D-09 XBig12= 6.60D-02 4.33D-02. 60 vectors produced by pass 4 Test12= 2.38D-14 1.59D-09 XBig12= 4.20D-04 2.51D-03. 60 vectors produced by pass 5 Test12= 2.38D-14 1.59D-09 XBig12= 2.18D-06 1.55D-04. 51 vectors produced by pass 6 Test12= 2.38D-14 1.59D-09 XBig12= 9.12D-09 6.88D-06. 19 vectors produced by pass 7 Test12= 2.38D-14 1.59D-09 XBig12= 2.57D-11 3.85D-07. 3 vectors produced by pass 8 Test12= 2.38D-14 1.59D-09 XBig12= 7.84D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 63 vectors. Isotropic polarizability for W= 0.000000 117.38 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: Alpha Orbitals: 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) (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) Beta Orbitals: 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) 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) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -19.18628 -19.18522 -19.16029 -14.57791 -10.27771 Alpha occ. eigenvalues -- -10.27022 -10.24889 -10.24551 -10.23662 -10.23006 Alpha occ. eigenvalues -- -10.22921 -10.22865 -10.22754 -1.22895 -1.05453 Alpha occ. eigenvalues -- -1.04869 -0.90601 -0.83893 -0.82082 -0.77636 Alpha occ. eigenvalues -- -0.72384 -0.68323 -0.62994 -0.61066 -0.58663 Alpha occ. eigenvalues -- -0.55860 -0.53883 -0.52204 -0.52038 -0.50370 Alpha occ. eigenvalues -- -0.48474 -0.46607 -0.46288 -0.45232 -0.42070 Alpha occ. eigenvalues -- -0.41391 -0.40815 -0.40123 -0.38395 -0.32859 Alpha occ. eigenvalues -- -0.31567 -0.31421 -0.30040 -0.29447 -0.27288 Alpha occ. eigenvalues -- -0.25868 -0.21867 Alpha virt. eigenvalues -- -0.09091 -0.02219 -0.00996 0.00170 0.07297 Alpha virt. eigenvalues -- 0.11526 0.11849 0.12838 0.13048 0.15292 Alpha virt. eigenvalues -- 0.15600 0.16324 0.18245 0.21497 0.24040 Alpha virt. eigenvalues -- 0.24790 0.26442 0.28611 0.29956 0.33021 Alpha virt. eigenvalues -- 0.33940 0.36089 0.37529 0.45097 0.47042 Alpha virt. eigenvalues -- 0.48381 0.49604 0.50646 0.52025 0.53270 Alpha virt. eigenvalues -- 0.53865 0.54676 0.55941 0.56906 0.57669 Alpha virt. eigenvalues -- 0.57991 0.59267 0.59352 0.62038 0.62529 Alpha virt. eigenvalues -- 0.65335 0.66086 0.68178 0.70053 0.71277 Alpha virt. eigenvalues -- 0.73656 0.75417 0.78052 0.79282 0.79998 Alpha virt. eigenvalues -- 0.80246 0.81945 0.82310 0.84539 0.85066 Alpha virt. eigenvalues -- 0.86687 0.88319 0.89724 0.92256 0.93460 Alpha virt. eigenvalues -- 0.94138 0.95682 0.97289 0.98780 0.99151 Alpha virt. eigenvalues -- 1.02349 1.04242 1.05128 1.06488 1.09043 Alpha virt. eigenvalues -- 1.11136 1.14620 1.19368 1.20157 1.21313 Alpha virt. eigenvalues -- 1.24334 1.27485 1.28171 1.31489 1.33357 Alpha virt. eigenvalues -- 1.37407 1.38571 1.40810 1.41557 1.43508 Alpha virt. eigenvalues -- 1.45246 1.45951 1.48931 1.51974 1.54101 Alpha virt. eigenvalues -- 1.58801 1.65311 1.69310 1.70164 1.71291 Alpha virt. eigenvalues -- 1.71686 1.75665 1.76305 1.78447 1.80117 Alpha virt. eigenvalues -- 1.80435 1.82307 1.82424 1.86414 1.87920 Alpha virt. eigenvalues -- 1.89311 1.91833 1.92386 1.95407 1.97123 Alpha virt. eigenvalues -- 1.98340 2.01312 2.03489 2.05593 2.10810 Alpha virt. eigenvalues -- 2.11483 2.12978 2.14378 2.15026 2.18674 Alpha virt. eigenvalues -- 2.20553 2.23426 2.26839 2.30814 2.34344 Alpha virt. eigenvalues -- 2.36160 2.39700 2.44024 2.49179 2.52120 Alpha virt. eigenvalues -- 2.56418 2.56469 2.57729 2.60757 2.62413 Alpha virt. eigenvalues -- 2.66893 2.69631 2.71931 2.75280 2.82455 Alpha virt. eigenvalues -- 2.83202 2.86939 2.90103 2.91479 2.94346 Alpha virt. eigenvalues -- 2.99831 3.05586 3.23925 3.38123 3.73638 Alpha virt. eigenvalues -- 3.80897 3.92363 3.98711 4.04639 4.07258 Alpha virt. eigenvalues -- 4.09350 4.11723 4.23293 4.33223 4.37007 Alpha virt. eigenvalues -- 4.40798 4.70592 Beta occ. eigenvalues -- -19.18588 -19.18383 -19.15135 -14.57807 -10.27912 Beta occ. eigenvalues -- -10.26720 -10.25059 -10.23531 -10.23013 -10.22915 Beta occ. eigenvalues -- -10.22770 -10.22668 -10.22566 -1.22788 -1.05279 Beta occ. eigenvalues -- -1.03182 -0.90137 -0.82030 -0.81628 -0.76069 Beta occ. eigenvalues -- -0.71804 -0.67144 -0.62470 -0.60634 -0.57809 Beta occ. eigenvalues -- -0.55355 -0.53519 -0.52034 -0.51689 -0.49813 Beta occ. eigenvalues -- -0.47964 -0.46027 -0.45212 -0.44299 -0.41186 Beta occ. eigenvalues -- -0.40060 -0.39918 -0.38283 -0.37456 -0.31436 Beta occ. eigenvalues -- -0.31181 -0.30272 -0.29376 -0.28678 -0.26192 Beta virt. eigenvalues -- -0.13464 -0.13224 -0.07850 -0.00984 0.00641 Beta virt. eigenvalues -- 0.03347 0.07559 0.11946 0.12281 0.13308 Beta virt. eigenvalues -- 0.13692 0.16063 0.16489 0.16750 0.18513 Beta virt. eigenvalues -- 0.22483 0.24394 0.25171 0.26702 0.29307 Beta virt. eigenvalues -- 0.30365 0.34054 0.34806 0.36966 0.37939 Beta virt. eigenvalues -- 0.45539 0.48033 0.48779 0.50170 0.51199 Beta virt. eigenvalues -- 0.53615 0.53827 0.54948 0.55267 0.56523 Beta virt. eigenvalues -- 0.57210 0.57771 0.58202 0.59638 0.61270 Beta virt. eigenvalues -- 0.63334 0.63414 0.65665 0.66831 0.70017 Beta virt. eigenvalues -- 0.70185 0.72137 0.74617 0.75700 0.78478 Beta virt. eigenvalues -- 0.79580 0.80304 0.80554 0.82111 0.82581 Beta virt. eigenvalues -- 0.84932 0.85891 0.87390 0.88551 0.90068 Beta virt. eigenvalues -- 0.92710 0.93817 0.94824 0.96339 0.98875 Beta virt. eigenvalues -- 0.99223 1.00359 1.02824 1.04787 1.05495 Beta virt. eigenvalues -- 1.06893 1.09445 1.11590 1.15055 1.19608 Beta virt. eigenvalues -- 1.21017 1.21996 1.24932 1.28102 1.28470 Beta virt. eigenvalues -- 1.32349 1.34822 1.38093 1.39875 1.41457 Beta virt. eigenvalues -- 1.41838 1.43782 1.45529 1.46569 1.49476 Beta virt. eigenvalues -- 1.52494 1.54548 1.59580 1.65529 1.69746 Beta virt. eigenvalues -- 1.71353 1.72223 1.73544 1.76471 1.78033 Beta virt. eigenvalues -- 1.80160 1.80710 1.81669 1.82856 1.84201 Beta virt. eigenvalues -- 1.87612 1.89496 1.89651 1.92673 1.93604 Beta virt. eigenvalues -- 1.95824 1.98117 1.98854 2.02641 2.04522 Beta virt. eigenvalues -- 2.06333 2.11331 2.12082 2.13252 2.14883 Beta virt. eigenvalues -- 2.15816 2.19970 2.21365 2.24124 2.27360 Beta virt. eigenvalues -- 2.32419 2.35379 2.37633 2.40917 2.44623 Beta virt. eigenvalues -- 2.50676 2.52834 2.56958 2.57427 2.58412 Beta virt. eigenvalues -- 2.61062 2.63023 2.67216 2.70052 2.72325 Beta virt. eigenvalues -- 2.76322 2.82869 2.83585 2.87122 2.90295 Beta virt. eigenvalues -- 2.92052 2.94802 3.00434 3.05677 3.24207 Beta virt. eigenvalues -- 3.38303 3.73820 3.82213 3.92425 3.98970 Beta virt. eigenvalues -- 4.04959 4.07837 4.09727 4.11934 4.24538 Beta virt. eigenvalues -- 4.33695 4.38030 4.42344 4.71012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925349 0.505469 -0.022849 -0.030774 -0.011476 0.476242 2 C 0.505469 4.876407 0.513249 -0.014701 -0.049998 -0.019793 3 C -0.022849 0.513249 5.071002 0.469279 -0.003204 -0.057217 4 C -0.030774 -0.014701 0.469279 4.712049 0.410347 -0.056125 5 C -0.011476 -0.049998 -0.003204 0.410347 5.069542 0.445646 6 C 0.476242 -0.019793 -0.057217 -0.056125 0.445646 5.083185 7 H -0.036172 0.004147 0.000274 0.004752 -0.026960 0.347033 8 N 0.004525 -0.000333 0.005110 -0.037514 0.172160 -0.055181 9 O -0.000041 0.000000 -0.000085 -0.021369 -0.068239 0.007992 10 O 0.001427 -0.000013 -0.000069 0.003446 -0.095226 -0.001253 11 C -0.000775 0.009746 -0.090387 0.465446 -0.060241 0.010826 12 C -0.000001 0.000553 -0.014041 -0.036536 0.004846 -0.000179 13 C 0.000000 0.000021 -0.000386 -0.003757 -0.000064 -0.000002 14 O 0.000000 -0.000000 -0.000057 0.000049 0.000001 -0.000000 15 H 0.000000 0.000004 0.000447 -0.000027 -0.000052 -0.000000 16 H -0.000001 0.000008 0.000669 -0.001446 -0.000125 0.000003 17 H 0.000002 -0.000171 0.005741 -0.015629 -0.007862 -0.000292 18 H 0.004745 -0.042219 0.356128 -0.037209 0.005785 0.000271 19 H -0.040068 0.361636 -0.036346 0.003340 0.000746 0.004047 20 H 0.362793 -0.039389 0.004438 0.000749 0.003201 -0.037241 7 8 9 10 11 12 1 C -0.036172 0.004525 -0.000041 0.001427 -0.000775 -0.000001 2 C 0.004147 -0.000333 0.000000 -0.000013 0.009746 0.000553 3 C 0.000274 0.005110 -0.000085 -0.000069 -0.090387 -0.014041 4 C 0.004752 -0.037514 -0.021369 0.003446 0.465446 -0.036536 5 C -0.026960 0.172160 -0.068239 -0.095226 -0.060241 0.004846 6 C 0.347033 -0.055181 0.007992 -0.001253 0.010826 -0.000179 7 H 0.509543 -0.014237 0.000274 0.022183 -0.000119 0.000001 8 N -0.014237 6.003116 0.267504 0.298746 -0.017284 0.000113 9 O 0.000274 0.267504 8.301842 -0.099739 -0.002839 0.001100 10 O 0.022183 0.298746 -0.099739 8.263919 0.000166 0.000003 11 C -0.000119 -0.017284 -0.002839 0.000166 5.391913 0.241122 12 C 0.000001 0.000113 0.001100 0.000003 0.241122 5.468640 13 C 0.000000 0.000001 0.000001 -0.000000 -0.014126 0.374157 14 O 0.000000 0.000000 0.000000 0.000000 0.004072 -0.063289 15 H 0.000000 -0.000001 0.000003 0.000000 0.012059 -0.120475 16 H -0.000000 -0.000000 -0.000004 -0.000000 -0.034412 0.338686 17 H -0.000008 -0.000231 0.023035 0.000168 0.334212 -0.039940 18 H 0.000012 -0.000049 -0.000001 0.000000 -0.018994 0.013941 19 H -0.000140 0.000004 -0.000000 0.000000 -0.000184 -0.000003 20 H -0.004721 -0.000072 0.000001 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000001 0.000002 0.004745 2 C 0.000021 -0.000000 0.000004 0.000008 -0.000171 -0.042219 3 C -0.000386 -0.000057 0.000447 0.000669 0.005741 0.356128 4 C -0.003757 0.000049 -0.000027 -0.001446 -0.015629 -0.037209 5 C -0.000064 0.000001 -0.000052 -0.000125 -0.007862 0.005785 6 C -0.000002 -0.000000 -0.000000 0.000003 -0.000292 0.000271 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000008 0.000012 8 N 0.000001 0.000000 -0.000001 -0.000000 -0.000231 -0.000049 9 O 0.000001 0.000000 0.000003 -0.000004 0.023035 -0.000001 10 O -0.000000 0.000000 0.000000 -0.000000 0.000168 0.000000 11 C -0.014126 0.004072 0.012059 -0.034412 0.334212 -0.018994 12 C 0.374157 -0.063289 -0.120475 0.338686 -0.039940 0.013941 13 C 4.602693 0.489749 0.359587 -0.030033 0.000125 0.001741 14 O 0.489749 8.012464 -0.051685 0.002006 -0.000024 0.000052 15 H 0.359587 -0.051685 0.673413 0.005732 0.000303 0.000242 16 H -0.030033 0.002006 0.005732 0.530341 0.001600 0.000107 17 H 0.000125 -0.000024 0.000303 0.001600 0.470106 0.000214 18 H 0.001741 0.000052 0.000242 0.000107 0.000214 0.563867 19 H -0.000001 -0.000000 -0.000000 0.000000 0.000002 -0.005026 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000169 19 20 1 C -0.040068 0.362793 2 C 0.361636 -0.039389 3 C -0.036346 0.004438 4 C 0.003340 0.000749 5 C 0.000746 0.003201 6 C 0.004047 -0.037241 7 H -0.000140 -0.004721 8 N 0.000004 -0.000072 9 O -0.000000 0.000001 10 O 0.000000 0.000000 11 C -0.000184 0.000010 12 C -0.000003 0.000000 13 C -0.000001 0.000000 14 O -0.000000 0.000000 15 H -0.000000 -0.000000 16 H 0.000000 -0.000000 17 H 0.000002 -0.000000 18 H -0.005026 -0.000169 19 H 0.561879 -0.004502 20 H -0.004502 0.558797 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.266784 -0.013964 -0.010692 0.000903 -0.010947 0.014936 2 C -0.013964 -0.120135 0.010459 -0.000915 0.002314 -0.001789 3 C -0.010692 0.010459 0.271168 -0.010044 0.008116 -0.000561 4 C 0.000903 -0.000915 -0.010044 -0.131288 -0.007601 0.004141 5 C -0.010947 0.002314 0.008116 -0.007601 0.246474 -0.014718 6 C 0.014936 -0.001789 -0.000561 0.004141 -0.014718 -0.104586 7 H -0.000621 0.000001 0.000029 -0.000136 -0.000087 0.001023 8 N -0.000156 0.000016 0.000067 0.000087 0.011930 -0.000224 9 O 0.000005 -0.000002 -0.000047 0.002108 -0.005135 0.000024 10 O 0.000042 -0.000001 -0.000007 0.000024 -0.005004 0.001144 11 C 0.000354 -0.000621 -0.015326 -0.000167 -0.017385 -0.000181 12 C -0.000013 0.000327 -0.003005 -0.013755 0.000561 -0.000045 13 C -0.000001 0.000013 0.000317 0.000094 0.000008 -0.000000 14 O 0.000000 -0.000000 0.000016 0.000008 -0.000000 0.000000 15 H 0.000001 -0.000003 -0.000251 -0.000199 -0.000029 0.000001 16 H -0.000001 0.000006 0.000607 0.000215 0.000066 -0.000000 17 H -0.000006 0.000030 0.000293 -0.012481 0.001217 -0.000029 18 H -0.000057 0.000578 -0.003049 0.000786 0.000155 -0.000061 19 H -0.000714 0.001736 -0.001490 -0.000011 -0.000001 0.000000 20 H -0.000039 0.000381 -0.000003 -0.000038 0.000031 -0.000083 7 8 9 10 11 12 1 C -0.000621 -0.000156 0.000005 0.000042 0.000354 -0.000013 2 C 0.000001 0.000016 -0.000002 -0.000001 -0.000621 0.000327 3 C 0.000029 0.000067 -0.000047 -0.000007 -0.015326 -0.003005 4 C -0.000136 0.000087 0.002108 0.000024 -0.000167 -0.013755 5 C -0.000087 0.011930 -0.005135 -0.005004 -0.017385 0.000561 6 C 0.001023 -0.000224 0.000024 0.001144 -0.000181 -0.000045 7 H 0.003350 0.000240 -0.000004 -0.000237 -0.000001 0.000000 8 N 0.000240 -0.012166 0.000440 -0.008370 -0.000156 0.000012 9 O -0.000004 0.000440 0.017253 0.001409 -0.000398 0.000123 10 O -0.000237 -0.008370 0.001409 0.063398 0.000025 0.000000 11 C -0.000001 -0.000156 -0.000398 0.000025 0.755604 -0.064690 12 C 0.000000 0.000012 0.000123 0.000000 -0.064690 0.826280 13 C -0.000000 -0.000000 0.000000 -0.000000 -0.014883 0.039390 14 O -0.000000 -0.000000 -0.000000 -0.000000 0.000690 -0.017805 15 H 0.000000 -0.000001 0.000001 0.000000 0.006825 -0.002261 16 H 0.000000 0.000001 -0.000002 -0.000000 -0.009312 -0.001401 17 H 0.000001 0.000023 -0.001403 -0.000015 0.015018 -0.012429 18 H 0.000000 0.000001 -0.000001 -0.000000 -0.001065 0.006887 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000001 0.000015 20 H 0.000064 0.000001 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000001 -0.000001 -0.000006 -0.000057 2 C 0.000013 -0.000000 -0.000003 0.000006 0.000030 0.000578 3 C 0.000317 0.000016 -0.000251 0.000607 0.000293 -0.003049 4 C 0.000094 0.000008 -0.000199 0.000215 -0.012481 0.000786 5 C 0.000008 -0.000000 -0.000029 0.000066 0.001217 0.000155 6 C -0.000000 0.000000 0.000001 -0.000000 -0.000029 -0.000061 7 H -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000001 0.000001 0.000023 0.000001 9 O 0.000000 -0.000000 0.000001 -0.000002 -0.001403 -0.000001 10 O -0.000000 -0.000000 0.000000 -0.000000 -0.000015 -0.000000 11 C -0.014883 0.000690 0.006825 -0.009312 0.015018 -0.001065 12 C 0.039390 -0.017805 -0.002261 -0.001401 -0.012429 0.006887 13 C -0.090130 -0.041152 -0.001069 -0.008967 -0.000278 -0.000154 14 O -0.041152 0.402394 0.002225 0.002299 0.000023 -0.000132 15 H -0.001069 0.002225 -0.001013 0.000449 -0.000024 -0.000010 16 H -0.008967 0.002299 0.000449 0.009420 -0.000094 0.000074 17 H -0.000278 0.000023 -0.000024 -0.000094 0.010942 0.000056 18 H -0.000154 -0.000132 -0.000010 0.000074 0.000056 -0.014284 19 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000201 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000005 19 20 1 C -0.000714 -0.000039 2 C 0.001736 0.000381 3 C -0.001490 -0.000003 4 C -0.000011 -0.000038 5 C -0.000001 0.000031 6 C 0.000000 -0.000083 7 H 0.000001 0.000064 8 N -0.000000 0.000001 9 O -0.000000 -0.000000 10 O -0.000000 -0.000000 11 C -0.000001 0.000000 12 C 0.000015 0.000000 13 C 0.000001 0.000000 14 O -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000201 0.000005 19 H 0.005076 0.000083 20 H 0.000083 -0.012025 Mulliken charges and spin densities: 1 2 1 C -0.138393 0.245815 2 C -0.104623 -0.121569 3 C -0.201698 0.246597 4 C 0.185631 -0.168270 5 C 0.211174 0.209964 6 C -0.147961 -0.101008 7 H 0.194139 0.003623 8 N 0.373623 -0.008254 9 O -0.409433 0.014371 10 O -0.393759 0.052406 11 C -0.230210 0.654329 12 C -0.168698 0.758192 13 C 0.220295 -0.116810 14 O -0.393339 0.348565 15 H 0.120451 0.004642 16 H 0.186869 -0.006643 17 H 0.228650 0.000845 18 H 0.156561 -0.010069 19 H 0.154617 0.004895 20 H 0.156105 -0.011622 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.017712 0.234193 2 C 0.049994 -0.116674 3 C -0.045137 0.236528 4 C 0.185631 -0.168270 5 C 0.211174 0.209964 6 C 0.046178 -0.097384 8 N 0.373623 -0.008254 9 O -0.409433 0.014371 10 O -0.393759 0.052406 11 C -0.001560 0.655174 12 C 0.018171 0.751550 13 C 0.340746 -0.112168 14 O -0.393339 0.348565 APT charges: 1 1 C -0.091022 2 C 0.103100 3 C -0.067936 4 C 0.029818 5 C -0.161370 6 C -0.038402 7 H 0.098496 8 N 1.202962 9 O -0.600353 10 O -0.693873 11 C -0.013309 12 C 0.011319 13 C 0.581760 14 O -0.573047 15 H -0.029870 16 H 0.011776 17 H 0.118065 18 H 0.040341 19 H 0.035998 20 H 0.035547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055475 2 C 0.139099 3 C -0.027595 4 C 0.029818 5 C -0.161370 6 C 0.060094 8 N 1.202962 9 O -0.600353 10 O -0.693873 11 C 0.104756 12 C 0.023095 13 C 0.551891 14 O -0.573047 Electronic spatial extent (au): = 2765.9272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1597 Y= 3.8224 Z= 0.4370 Tot= 4.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3125 YY= -71.4640 ZZ= -72.0164 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0482 YY= 7.8003 ZZ= 7.2479 XY= 9.5272 XZ= -2.2102 YZ= -0.7095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.6566 YYY= 24.2363 ZZZ= -1.1412 XYY= -8.9987 XXY= 18.6642 XXZ= 4.4668 XZZ= -4.3117 YZZ= -11.7902 YYZ= -0.1118 XYZ= -2.4616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2981.5837 YYYY= -967.1328 ZZZZ= -113.7638 XXXY= 54.8542 XXXZ= -37.6761 YYYX= 27.6568 YYYZ= -3.9847 ZZZX= -0.1044 ZZZY= 1.5373 XXYY= -553.2517 XXZZ= -392.1929 YYZZ= -195.6629 XXYZ= -4.2550 YYXZ= -1.6141 ZZXY= -14.3930 N-N= 7.168675512015D+02 E-N=-2.896094217494D+03 KE= 6.217209775782D+02 Exact polarizability: 172.887 6.869 126.807 -5.875 -1.475 52.456 Approx polarizability: 282.421 17.119 220.550 -13.942 -4.620 79.971 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02705 15.20339 5.42495 5.07131 2 C(13) -0.01791 -10.06780 -3.59244 -3.35826 3 C(13) 0.02965 16.66550 5.94666 5.55901 4 C(13) -0.00494 -2.77693 -0.99088 -0.92628 5 C(13) 0.02691 15.12640 5.39748 5.04562 6 C(13) -0.01493 -8.39275 -2.99474 -2.79952 7 H(1) 0.00122 2.73039 0.97427 0.91076 8 N(14) -0.00703 -1.13629 -0.40546 -0.37903 9 O(17) 0.00457 -1.38575 -0.49447 -0.46224 10 O(17) 0.00710 -2.15053 -0.76736 -0.71734 11 C(13) 0.05278 29.66574 10.58547 9.89543 12 C(13) 0.06160 34.62517 12.35512 11.54971 13 C(13) 0.00039 0.21658 0.07728 0.07224 14 O(17) 0.04207 -12.75124 -4.54996 -4.25336 15 H(1) 0.00018 0.39452 0.14078 0.13160 16 H(1) 0.00339 7.57677 2.70358 2.52734 17 H(1) 0.01029 23.00639 8.20925 7.67410 18 H(1) -0.00341 -7.62222 -2.71980 -2.54250 19 H(1) 0.00168 3.75128 1.33855 1.25129 20 H(1) -0.00373 -8.34191 -2.97660 -2.78256 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.113194 -0.120470 0.233664 2 Atom 0.050095 0.045584 -0.095679 3 Atom -0.092588 -0.116572 0.209160 4 Atom 0.082836 0.068124 -0.150960 5 Atom -0.100205 -0.113459 0.213663 6 Atom 0.034393 0.044563 -0.078957 7 Atom -0.000289 0.004983 -0.004694 8 Atom 0.007104 -0.007733 0.000629 9 Atom -0.001707 -0.023496 0.025203 10 Atom -0.099277 -0.107790 0.207067 11 Atom -0.334040 -0.354839 0.688879 12 Atom -0.377703 0.794241 -0.416538 13 Atom 0.092652 -0.123516 0.030863 14 Atom -0.561630 1.214481 -0.652851 15 Atom 0.002971 -0.015082 0.012111 16 Atom -0.030180 -0.013551 0.043730 17 Atom -0.032572 0.048414 -0.015843 18 Atom 0.013083 0.002547 -0.015630 19 Atom 0.003486 0.001135 -0.004620 20 Atom -0.001201 0.003398 -0.002197 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007471 0.046620 0.009910 2 Atom 0.006939 -0.020181 -0.005008 3 Atom 0.002160 0.044204 0.006881 4 Atom 0.038185 -0.035254 -0.013106 5 Atom 0.002855 0.043433 0.006769 6 Atom 0.003658 -0.015026 -0.003824 7 Atom 0.001378 -0.000629 -0.000511 8 Atom -0.002018 -0.003002 -0.000249 9 Atom -0.021396 -0.006436 -0.003378 10 Atom 0.002800 -0.002990 0.009176 11 Atom -0.001779 0.156067 0.045323 12 Atom 0.185487 -0.010320 -0.069598 13 Atom -0.037212 0.033542 0.005478 14 Atom 0.351600 -0.007287 -0.113353 15 Atom -0.002202 0.012880 -0.000116 16 Atom 0.000320 -0.039683 0.009422 17 Atom -0.033863 0.004938 0.001262 18 Atom 0.003887 -0.004142 -0.001142 19 Atom 0.005230 -0.001205 -0.000878 20 Atom 0.017818 -0.000674 -0.002549 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1262 -16.938 -6.044 -5.650 -0.6615 0.7471 0.0651 1 C(13) Bbb -0.1139 -15.287 -5.455 -5.099 0.7383 0.6640 -0.1180 Bcc 0.2401 32.225 11.499 10.749 0.1314 0.0300 0.9909 Baa -0.0985 -13.222 -4.718 -4.411 0.1332 0.0280 0.9907 2 C(13) Bbb 0.0409 5.491 1.959 1.832 -0.5334 0.8445 0.0478 Bcc 0.0576 7.732 2.759 2.579 0.8353 0.5348 -0.1274 Baa -0.1168 -15.673 -5.593 -5.228 -0.0672 0.9977 -0.0120 3 C(13) Bbb -0.0989 -13.265 -4.733 -4.425 0.9876 0.0648 -0.1432 Bcc 0.2157 28.939 10.326 9.653 0.1421 0.0214 0.9896 Baa -0.1564 -20.989 -7.489 -7.001 0.1404 0.0339 0.9895 4 C(13) Bbb 0.0373 5.010 1.788 1.671 -0.6139 0.7871 0.0602 Bcc 0.1191 15.979 5.702 5.330 0.7768 0.6159 -0.1313 Baa -0.1141 -15.307 -5.462 -5.106 -0.2347 0.9720 0.0110 5 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 0.9627 0.2340 -0.1359 Bcc 0.2197 29.483 10.520 9.835 0.1347 0.0213 0.9907 Baa -0.0810 -10.870 -3.879 -3.626 0.1283 0.0265 0.9914 6 C(13) Bbb 0.0347 4.650 1.659 1.551 0.9182 -0.3809 -0.1086 Bcc 0.0463 6.220 2.219 2.075 0.3747 0.9243 -0.0731 Baa -0.0048 -2.557 -0.912 -0.853 0.1281 0.0338 0.9912 7 H(1) Bbb -0.0006 -0.305 -0.109 -0.102 0.9615 -0.2493 -0.1158 Bcc 0.0054 2.862 1.021 0.955 0.2432 0.9678 -0.0644 Baa -0.0081 -0.311 -0.111 -0.104 0.1469 0.9860 0.0791 8 N(14) Bbb -0.0004 -0.016 -0.006 -0.005 0.3383 -0.1252 0.9327 Bcc 0.0085 0.327 0.117 0.109 0.9295 -0.1103 -0.3519 Baa -0.0372 2.695 0.961 0.899 0.5265 0.8443 0.0999 9 O(17) Bbb 0.0105 -0.761 -0.272 -0.254 0.8125 -0.5343 0.2332 Bcc 0.0267 -1.934 -0.690 -0.645 -0.2502 0.0416 0.9673 Baa -0.1089 7.882 2.812 2.629 -0.2874 0.9573 -0.0305 10 O(17) Bbb -0.0984 7.123 2.542 2.376 0.9578 0.2875 0.0007 Bcc 0.2074 -15.005 -5.354 -5.005 -0.0095 0.0290 0.9995 Baa -0.3655 -49.040 -17.499 -16.358 0.7079 0.6933 -0.1346 11 C(13) Bbb -0.3486 -46.774 -16.690 -15.602 -0.6908 0.7194 0.0725 Bcc 0.7140 95.814 34.189 31.960 0.1471 0.0417 0.9882 Baa -0.4205 -56.431 -20.136 -18.823 -0.0211 0.0604 0.9980 12 C(13) Bbb -0.4063 -54.528 -19.457 -18.189 0.9881 -0.1509 0.0300 Bcc 0.8269 110.959 39.593 37.012 0.1524 0.9867 -0.0565 Baa -0.1305 -17.513 -6.249 -5.842 0.1742 0.9822 -0.0696 13 C(13) Bbb 0.0187 2.516 0.898 0.839 -0.3554 0.1286 0.9258 Bcc 0.1118 14.997 5.351 5.002 0.9183 -0.1366 0.3715 Baa -0.6649 48.109 17.166 16.047 -0.3458 0.1208 0.9305 14 O(17) Bbb -0.6232 45.097 16.092 15.043 0.9195 -0.1536 0.3617 Bcc 1.2881 -93.206 -33.258 -31.090 0.1866 0.9807 -0.0580 Baa -0.0155 -8.246 -2.942 -2.750 0.1701 0.9825 -0.0753 15 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.7978 -0.1822 -0.5748 Bcc 0.0213 11.343 4.047 3.784 0.5784 -0.0377 0.8149 Baa -0.0479 -25.577 -9.126 -8.532 0.9066 -0.1193 0.4047 16 H(1) Bbb -0.0140 -7.483 -2.670 -2.496 0.1543 0.9865 -0.0549 Bcc 0.0620 33.060 11.797 11.028 -0.3927 0.1122 0.9128 Baa -0.0457 -24.397 -8.705 -8.138 0.9270 0.3357 -0.1674 17 H(1) Bbb -0.0150 -7.995 -2.853 -2.667 0.1551 0.0632 0.9859 Bcc 0.0607 32.392 11.558 10.805 -0.3415 0.9399 -0.0065 Baa -0.0162 -8.662 -3.091 -2.889 0.1357 0.0321 0.9902 18 H(1) Bbb 0.0013 0.678 0.242 0.226 -0.3089 0.9510 0.0115 Bcc 0.0150 7.984 2.849 2.663 0.9414 0.3075 -0.1389 Baa -0.0048 -2.562 -0.914 -0.854 0.1166 0.0440 0.9922 19 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 -0.6202 0.7835 0.0381 Bcc 0.0078 4.188 1.494 1.397 0.7757 0.6198 -0.1186 Baa -0.0170 -9.050 -3.229 -3.019 0.7451 -0.6621 -0.0803 20 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.1324 0.0289 0.9908 Bcc 0.0193 10.310 3.679 3.439 0.6537 0.7489 -0.1092 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6843 0.0006 0.0008 0.0012 2.6094 2.9955 Low frequencies --- 17.6527 51.3032 70.7068 Diagonal vibrational polarizability: 25.8624018 32.1195118 38.3080490 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 -- 17.6501 51.3024 70.7065 Red. masses -- 14.3161 5.9941 5.8701 Frc consts -- 0.0026 0.0093 0.0173 IR Inten -- 0.1559 3.2441 2.4146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.05 -0.14 -0.00 -0.06 -0.07 -0.00 -0.15 2 6 -0.03 -0.01 0.10 -0.15 -0.08 -0.03 -0.05 -0.01 0.02 3 6 -0.02 -0.03 0.09 -0.09 -0.13 -0.01 -0.02 -0.01 0.18 4 6 -0.01 -0.03 0.06 -0.02 -0.11 -0.03 -0.01 -0.01 0.18 5 6 -0.01 -0.01 0.02 -0.01 -0.03 -0.02 -0.03 -0.00 0.03 6 6 -0.03 0.00 -0.00 -0.07 0.02 -0.04 -0.06 -0.00 -0.14 7 1 -0.03 0.02 -0.06 -0.05 0.08 -0.04 -0.07 0.00 -0.27 8 7 0.02 -0.00 0.00 0.08 0.00 0.04 -0.04 -0.00 -0.04 9 8 0.05 -0.04 0.64 0.13 -0.04 0.02 -0.05 0.01 -0.13 10 8 0.01 0.03 -0.63 0.08 0.08 0.11 -0.04 -0.00 -0.01 11 6 -0.02 -0.02 0.02 0.01 -0.16 -0.08 0.02 -0.01 0.31 12 6 -0.03 -0.02 -0.05 0.02 -0.19 -0.01 -0.00 -0.01 0.15 13 6 0.04 0.06 -0.10 0.03 0.22 0.01 0.18 -0.03 -0.02 14 8 0.03 0.06 -0.16 0.07 0.33 0.07 0.16 0.06 -0.26 15 1 0.10 0.13 -0.09 0.02 0.46 -0.03 0.37 -0.10 0.05 16 1 -0.09 -0.09 -0.06 0.02 -0.44 0.02 -0.15 0.05 0.09 17 1 -0.02 -0.02 0.01 0.04 -0.15 -0.17 0.04 -0.01 0.39 18 1 -0.02 -0.04 0.11 -0.10 -0.18 -0.00 -0.01 -0.01 0.30 19 1 -0.04 -0.02 0.13 -0.21 -0.10 -0.02 -0.06 -0.01 0.02 20 1 -0.04 0.01 0.05 -0.19 0.03 -0.08 -0.10 -0.00 -0.29 4 5 6 A A A Frequencies -- 109.9838 150.3386 215.2045 Red. masses -- 3.6047 2.3387 6.5418 Frc consts -- 0.0257 0.0311 0.1785 IR Inten -- 3.2057 2.6756 1.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 0.02 -0.00 0.01 -0.02 -0.04 -0.15 2 6 -0.06 -0.02 -0.14 0.00 0.01 -0.10 -0.02 -0.06 -0.14 3 6 -0.06 -0.04 -0.21 -0.01 0.02 -0.08 0.04 -0.06 0.14 4 6 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.03 -0.07 0.22 5 6 0.01 -0.00 0.08 -0.00 0.01 0.05 0.05 -0.05 0.24 6 6 0.01 0.01 0.21 0.01 -0.00 0.08 0.01 -0.03 0.12 7 1 0.03 0.03 0.34 0.02 -0.01 0.13 0.01 -0.02 0.11 8 7 0.01 0.00 -0.03 -0.03 -0.00 0.00 0.14 -0.01 0.02 9 8 -0.00 0.01 -0.07 -0.04 0.01 -0.03 0.17 -0.03 -0.13 10 8 0.00 -0.00 -0.11 -0.03 -0.02 -0.04 0.14 0.06 -0.09 11 6 0.01 -0.03 0.11 0.01 0.01 0.05 -0.09 0.02 0.05 12 6 0.02 0.02 0.06 -0.00 -0.08 0.05 -0.11 0.20 -0.09 13 6 0.02 -0.11 0.04 0.07 0.20 0.01 -0.17 0.11 -0.07 14 8 0.06 0.14 -0.01 0.01 -0.15 -0.00 -0.19 -0.03 -0.00 15 1 0.00 -0.42 0.08 0.20 0.73 -0.02 -0.22 0.11 -0.08 16 1 0.03 0.28 0.04 -0.08 -0.48 0.07 -0.12 0.31 -0.11 17 1 0.03 -0.02 0.31 0.04 0.02 0.03 -0.21 -0.02 0.04 18 1 -0.08 -0.05 -0.38 -0.01 0.03 -0.14 0.04 -0.07 0.17 19 1 -0.10 -0.03 -0.28 0.00 0.01 -0.19 -0.06 -0.07 -0.33 20 1 -0.02 0.02 0.25 0.02 -0.01 0.03 -0.05 -0.05 -0.37 7 8 9 A A A Frequencies -- 238.3885 272.2289 339.0324 Red. masses -- 5.2617 5.3818 4.7332 Frc consts -- 0.1762 0.2350 0.3205 IR Inten -- 3.4073 2.6004 0.3043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.14 -0.16 0.06 -0.04 0.03 0.07 0.05 2 6 -0.04 -0.05 0.11 -0.18 -0.04 -0.01 0.01 -0.06 0.07 3 6 -0.04 -0.08 -0.13 -0.06 -0.12 0.07 0.04 -0.12 -0.10 4 6 -0.02 -0.07 -0.14 0.09 -0.07 0.01 0.07 -0.09 0.01 5 6 -0.02 -0.06 -0.19 0.09 0.01 0.04 0.12 0.05 -0.04 6 6 -0.05 -0.03 -0.10 0.00 0.09 0.04 0.08 0.08 -0.13 7 1 -0.04 0.00 -0.11 0.04 0.20 0.05 0.08 0.10 -0.24 8 7 0.07 -0.03 -0.05 -0.02 -0.02 0.02 0.08 0.06 -0.01 9 8 0.13 -0.08 0.02 -0.16 0.09 0.02 -0.11 0.22 0.02 10 8 0.08 0.06 0.06 -0.04 -0.18 -0.00 0.07 -0.14 0.02 11 6 -0.07 0.03 0.11 0.08 -0.04 -0.12 0.00 -0.04 0.20 12 6 -0.02 0.29 0.14 0.17 0.25 -0.09 -0.09 -0.10 -0.08 13 6 0.03 0.17 0.06 0.12 0.09 -0.03 -0.13 0.01 -0.07 14 8 -0.04 -0.11 -0.09 0.11 -0.08 0.08 -0.12 0.03 0.01 15 1 0.18 0.24 0.10 0.04 0.03 -0.05 -0.19 0.13 -0.11 16 1 -0.02 0.44 0.12 0.24 0.48 -0.09 -0.21 -0.20 -0.11 17 1 -0.19 -0.01 0.22 -0.08 -0.08 -0.19 -0.01 -0.05 0.59 18 1 -0.05 -0.10 -0.16 -0.08 -0.24 0.10 0.03 -0.15 -0.16 19 1 -0.05 -0.05 0.27 -0.27 -0.07 -0.04 -0.06 -0.08 0.16 20 1 -0.02 -0.01 0.34 -0.24 0.13 -0.10 -0.02 0.13 0.12 10 11 12 A A A Frequencies -- 360.3902 392.9239 448.0881 Red. masses -- 4.1407 8.7743 3.9384 Frc consts -- 0.3169 0.7981 0.4659 IR Inten -- 6.1046 0.8959 1.1236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.16 -0.18 -0.02 -0.01 -0.03 -0.03 2 6 0.01 -0.04 -0.05 0.14 -0.26 -0.01 0.02 0.01 0.19 3 6 0.05 -0.06 0.07 0.05 -0.18 0.00 -0.05 0.01 -0.21 4 6 0.01 -0.06 -0.06 -0.05 -0.16 0.01 -0.02 0.02 0.02 5 6 0.05 0.02 -0.04 -0.08 0.01 0.02 0.02 -0.00 0.32 6 6 0.06 0.04 0.07 0.06 -0.14 0.00 -0.04 -0.03 -0.15 7 1 0.08 0.03 0.19 0.01 -0.30 0.01 -0.09 -0.05 -0.49 8 7 0.05 0.05 -0.01 -0.14 0.23 0.02 0.02 0.00 0.13 9 8 -0.05 0.14 0.02 -0.12 0.22 0.01 -0.00 0.02 -0.06 10 8 0.05 -0.06 -0.00 -0.12 0.39 -0.00 0.01 -0.01 -0.06 11 6 -0.08 -0.02 -0.17 -0.03 -0.19 -0.01 -0.01 0.00 -0.12 12 6 -0.06 -0.02 0.25 0.05 0.07 -0.05 0.02 0.01 0.05 13 6 -0.03 -0.03 0.19 0.07 0.04 -0.04 0.02 -0.00 0.06 14 8 -0.08 0.02 -0.19 0.07 -0.04 0.06 0.01 -0.00 -0.04 15 1 0.21 -0.11 0.28 0.02 0.03 -0.05 0.08 -0.04 0.09 16 1 0.12 -0.14 0.33 0.05 0.30 -0.07 0.13 -0.01 0.09 17 1 -0.19 -0.05 -0.58 -0.14 -0.21 0.02 -0.00 0.01 -0.13 18 1 0.06 -0.06 0.13 0.08 -0.04 -0.01 -0.09 0.01 -0.53 19 1 -0.04 -0.06 -0.09 0.15 -0.26 -0.02 0.07 0.02 0.31 20 1 -0.01 0.05 -0.06 0.13 -0.16 -0.03 -0.02 -0.04 -0.20 13 14 15 A A A Frequencies -- 499.5321 532.9414 582.1360 Red. masses -- 2.9816 6.7391 5.6456 Frc consts -- 0.4384 1.1277 1.1272 IR Inten -- 5.2980 6.6411 3.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.21 -0.04 -0.20 0.07 0.13 0.27 -0.03 2 6 -0.02 -0.01 -0.14 -0.01 -0.02 -0.06 0.13 0.12 -0.01 3 6 0.01 -0.01 0.01 -0.14 0.12 0.05 0.19 -0.03 -0.04 4 6 0.06 -0.00 0.26 -0.16 0.07 0.03 -0.13 -0.16 0.01 5 6 0.01 0.01 -0.02 -0.10 -0.06 -0.05 -0.12 0.03 0.03 6 6 -0.01 0.01 -0.18 -0.11 -0.19 -0.03 -0.19 0.14 0.02 7 1 -0.04 0.02 -0.40 -0.13 -0.28 0.01 -0.22 -0.01 0.03 8 7 -0.02 -0.01 -0.04 0.19 0.07 -0.02 0.02 -0.02 0.01 9 8 -0.00 -0.03 0.01 0.00 0.26 0.01 0.03 -0.02 -0.00 10 8 -0.02 0.02 0.02 0.20 -0.15 -0.00 0.01 -0.09 -0.00 11 6 0.01 -0.01 -0.05 -0.13 0.11 -0.01 -0.19 -0.21 0.01 12 6 0.01 0.01 0.00 -0.08 0.02 -0.02 -0.11 -0.00 0.01 13 6 -0.01 -0.00 0.01 0.11 -0.04 -0.08 0.09 0.01 -0.07 14 8 -0.02 0.01 -0.02 0.15 -0.01 0.11 0.11 -0.03 0.08 15 1 -0.01 -0.06 0.02 0.05 -0.06 -0.10 0.06 -0.00 -0.07 16 1 0.04 -0.03 0.02 -0.26 -0.09 -0.08 -0.21 0.35 -0.07 17 1 -0.06 -0.03 -0.47 -0.14 0.11 -0.34 -0.28 -0.23 -0.25 18 1 -0.02 -0.03 -0.24 -0.12 0.19 0.06 0.22 0.12 -0.07 19 1 -0.08 -0.02 -0.44 0.17 0.04 -0.14 -0.10 0.05 0.03 20 1 0.05 0.04 0.40 0.04 -0.26 0.17 0.24 0.17 -0.04 16 17 18 A A A Frequencies -- 620.1596 670.9293 687.7234 Red. masses -- 2.4844 4.6445 3.5738 Frc consts -- 0.5630 1.2318 0.9959 IR Inten -- 16.7356 9.1257 15.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.09 0.02 -0.06 0.04 0.03 0.12 2 6 -0.03 -0.05 0.04 0.02 -0.18 0.06 -0.02 -0.07 -0.16 3 6 0.05 -0.08 -0.04 -0.25 0.04 -0.02 -0.02 -0.02 0.13 4 6 0.07 -0.03 -0.01 -0.12 0.08 0.07 -0.05 0.00 -0.21 5 6 0.07 -0.02 0.00 0.01 0.21 -0.03 0.03 0.05 0.11 6 6 0.06 0.03 0.01 0.27 0.08 0.00 0.06 0.03 -0.15 7 1 0.08 0.11 0.02 0.26 -0.02 0.03 0.06 0.02 -0.14 8 7 -0.03 -0.02 -0.00 -0.03 0.03 -0.04 -0.01 -0.01 0.21 9 8 -0.02 -0.05 -0.00 0.11 -0.07 0.01 0.02 -0.03 -0.07 10 8 -0.02 0.07 0.00 -0.05 -0.10 0.01 -0.02 -0.01 -0.07 11 6 -0.10 0.18 0.03 -0.05 -0.08 0.05 -0.06 0.03 -0.06 12 6 -0.11 0.07 0.02 -0.07 -0.03 0.02 -0.05 0.00 0.02 13 6 0.04 -0.07 -0.07 0.02 0.03 -0.04 0.03 -0.01 -0.00 14 8 0.09 0.01 0.06 0.02 -0.01 0.03 0.03 -0.00 0.02 15 1 0.01 -0.11 -0.07 0.00 0.01 -0.04 0.06 0.05 0.00 16 1 -0.40 -0.60 -0.02 -0.10 0.42 -0.05 -0.06 -0.02 0.01 17 1 -0.30 0.12 -0.39 -0.03 -0.07 -0.42 -0.01 0.04 0.46 18 1 0.02 -0.16 -0.09 -0.23 0.21 -0.15 0.04 0.03 0.57 19 1 -0.09 -0.07 0.07 0.13 -0.15 0.04 -0.02 -0.07 -0.02 20 1 -0.08 0.06 -0.07 -0.14 0.23 -0.10 0.01 0.11 0.43 19 20 21 A A A Frequencies -- 723.3543 750.3867 765.4668 Red. masses -- 1.8966 1.8778 2.9459 Frc consts -- 0.5847 0.6230 1.0170 IR Inten -- 1.7118 17.2472 35.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 -0.04 -0.03 0.03 -0.02 0.00 -0.09 2 6 0.01 -0.03 0.01 -0.03 0.05 -0.00 -0.00 -0.01 0.03 3 6 -0.00 -0.01 0.05 0.04 0.01 0.01 0.01 -0.02 -0.05 4 6 -0.02 -0.00 0.01 0.05 0.01 -0.06 0.04 0.01 0.22 5 6 0.01 0.01 0.05 0.07 -0.05 0.04 -0.00 -0.02 -0.18 6 6 0.02 0.01 0.02 0.04 -0.01 -0.01 0.02 0.01 0.00 7 1 -0.03 -0.01 -0.28 0.05 0.10 -0.14 0.09 0.05 0.44 8 7 -0.00 -0.00 -0.17 0.00 -0.03 -0.03 0.01 -0.02 0.16 9 8 0.01 -0.01 0.05 -0.05 -0.00 0.01 -0.02 -0.00 -0.05 10 8 0.01 -0.00 0.05 0.02 0.06 0.01 0.01 0.02 -0.04 11 6 -0.08 0.04 -0.14 -0.03 0.05 0.02 -0.08 0.06 -0.16 12 6 -0.04 0.00 0.01 -0.09 -0.16 0.04 -0.06 -0.06 0.01 13 6 0.03 -0.01 0.02 0.01 0.02 -0.03 0.03 -0.00 0.02 14 8 0.03 -0.00 0.01 0.02 -0.01 0.02 0.03 -0.01 0.01 15 1 0.08 0.05 0.03 0.05 0.21 -0.04 0.09 0.12 0.02 16 1 0.03 -0.07 0.04 -0.02 0.87 -0.05 0.07 0.30 0.02 17 1 0.01 0.06 0.77 0.00 0.06 -0.24 0.02 0.08 0.56 18 1 -0.03 0.00 -0.18 0.02 -0.07 0.00 -0.01 -0.04 -0.17 19 1 -0.05 -0.04 -0.29 -0.02 0.06 -0.08 0.00 -0.01 0.22 20 1 -0.06 0.03 -0.33 -0.05 -0.04 -0.09 0.02 0.03 0.32 22 23 24 A A A Frequencies -- 785.6280 832.3230 874.3896 Red. masses -- 1.7331 4.7497 7.1940 Frc consts -- 0.6302 1.9387 3.2407 IR Inten -- 20.3822 13.9442 24.7044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.07 0.02 0.03 -0.00 -0.17 -0.21 0.01 2 6 -0.01 -0.01 -0.06 0.03 -0.20 0.01 -0.08 0.28 0.01 3 6 -0.01 -0.00 -0.07 0.10 -0.17 -0.01 0.15 0.04 0.00 4 6 0.00 0.00 0.04 0.05 0.06 -0.02 0.09 -0.07 -0.01 5 6 0.02 0.00 0.12 -0.12 0.05 0.01 0.07 0.04 0.00 6 6 -0.01 -0.00 -0.03 -0.19 0.01 0.02 0.13 -0.09 -0.03 7 1 0.02 0.00 0.18 -0.25 -0.21 0.04 0.18 0.08 0.05 8 7 -0.00 0.00 -0.16 -0.05 0.15 -0.00 -0.11 0.24 0.00 9 8 -0.00 -0.00 0.04 0.18 0.03 -0.00 0.27 0.06 -0.00 10 8 0.00 0.00 0.04 -0.11 -0.13 0.00 -0.23 -0.14 0.00 11 6 -0.01 0.01 -0.03 0.06 0.27 0.02 -0.06 -0.15 -0.04 12 6 -0.01 -0.01 -0.00 0.03 -0.10 -0.01 -0.10 0.04 0.05 13 6 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.03 14 8 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 15 1 0.02 0.02 0.01 0.02 0.20 -0.01 0.02 -0.08 -0.02 16 1 0.02 0.02 0.01 0.17 0.40 -0.02 -0.24 -0.08 0.01 17 1 -0.01 0.01 0.04 0.24 0.31 -0.16 -0.12 -0.18 0.20 18 1 0.06 0.01 0.44 0.10 -0.21 -0.04 0.08 -0.19 -0.14 19 1 0.08 0.01 0.57 -0.20 -0.28 -0.00 0.09 0.34 -0.05 20 1 0.08 0.02 0.60 0.02 0.03 -0.03 -0.03 -0.32 0.13 25 26 27 A A A Frequencies -- 883.1686 973.6597 979.2981 Red. masses -- 1.4284 1.5947 1.3463 Frc consts -- 0.6564 0.8907 0.7607 IR Inten -- 0.7330 0.0871 1.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.08 0.01 0.00 -0.00 0.01 0.00 0.05 2 6 -0.01 0.01 -0.04 -0.00 0.02 0.01 0.01 0.00 0.08 3 6 -0.01 -0.00 -0.12 -0.02 0.01 -0.01 -0.01 -0.00 -0.07 4 6 0.01 -0.00 0.07 -0.00 -0.02 0.00 0.00 0.00 0.01 5 6 -0.01 -0.00 -0.06 -0.00 0.00 0.00 0.01 0.00 0.04 6 6 0.01 -0.00 0.07 0.01 -0.00 -0.01 -0.01 -0.00 -0.12 7 1 -0.05 -0.00 -0.40 0.01 -0.01 0.04 0.09 0.00 0.71 8 7 -0.00 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 8 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.00 -0.02 0.00 -0.02 0.01 -0.00 0.00 -0.01 12 6 -0.01 -0.00 -0.00 0.03 0.07 -0.02 -0.00 -0.01 0.00 13 6 0.00 -0.00 0.00 -0.04 -0.20 0.02 0.00 0.01 -0.00 14 8 0.00 -0.00 0.00 0.01 0.05 -0.01 0.00 -0.00 0.00 15 1 0.01 -0.00 0.01 0.17 0.94 -0.06 -0.01 -0.06 0.01 16 1 0.01 0.01 0.00 0.05 0.05 -0.00 -0.00 -0.00 0.00 17 1 -0.01 -0.00 0.00 -0.12 -0.05 -0.05 0.00 0.00 0.01 18 1 0.10 0.01 0.67 -0.01 0.02 0.04 0.06 0.00 0.41 19 1 0.04 0.02 0.27 0.01 0.02 -0.06 -0.06 -0.01 -0.46 20 1 -0.07 -0.03 -0.51 0.02 -0.01 -0.01 -0.04 -0.01 -0.26 28 29 30 A A A Frequencies -- 996.7790 1065.0226 1071.0831 Red. masses -- 1.3113 3.1907 3.9571 Frc consts -- 0.7676 2.1323 2.6747 IR Inten -- 0.3329 4.2197 10.8339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.09 0.22 0.13 -0.03 0.10 0.05 -0.01 2 6 -0.02 -0.00 -0.10 -0.13 0.14 0.01 0.02 -0.05 -0.00 3 6 0.01 0.00 0.06 -0.17 -0.01 0.02 -0.15 0.03 0.01 4 6 0.00 -0.00 0.00 0.01 -0.10 -0.00 0.15 0.05 -0.01 5 6 0.00 0.00 0.01 0.03 -0.14 -0.00 0.06 -0.09 -0.00 6 6 -0.01 -0.00 -0.07 0.07 -0.09 -0.00 -0.13 0.02 0.02 7 1 0.05 -0.00 0.43 -0.02 -0.48 0.00 -0.14 -0.01 0.01 8 7 -0.00 -0.00 -0.01 -0.02 0.04 0.00 -0.01 0.02 0.00 9 8 -0.00 -0.00 0.00 0.04 0.03 -0.00 0.01 0.02 0.00 10 8 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.03 0.00 0.00 11 6 0.00 -0.00 0.00 -0.03 0.08 0.02 0.17 -0.09 -0.11 12 6 0.00 0.00 0.00 0.03 -0.04 -0.06 -0.12 0.07 0.25 13 6 -0.00 -0.01 -0.00 0.02 0.02 0.04 -0.06 -0.02 -0.19 14 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 15 1 0.00 0.03 -0.00 0.02 -0.08 0.06 -0.12 0.07 -0.23 16 1 -0.00 0.00 -0.00 0.18 0.02 -0.01 -0.58 0.07 0.08 17 1 -0.00 -0.00 -0.00 -0.20 0.03 -0.00 0.37 -0.04 0.09 18 1 -0.05 -0.01 -0.36 -0.25 -0.32 0.04 -0.18 -0.13 0.05 19 1 0.08 0.02 0.63 -0.37 0.08 0.05 0.14 -0.00 -0.02 20 1 -0.07 -0.02 -0.50 0.42 -0.03 -0.05 0.24 -0.09 -0.03 31 32 33 A A A Frequencies -- 1091.1495 1144.2191 1165.7936 Red. masses -- 2.6710 2.1927 1.8084 Frc consts -- 1.8737 1.6914 1.4480 IR Inten -- 26.5297 51.9098 35.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.01 -0.05 -0.00 -0.00 -0.04 0.00 2 6 -0.10 0.09 0.01 0.03 0.01 -0.01 0.02 0.02 -0.00 3 6 0.10 -0.09 -0.01 -0.07 -0.03 0.01 -0.04 -0.01 0.01 4 6 -0.02 0.07 0.00 0.15 0.03 -0.03 0.03 -0.05 -0.00 5 6 -0.14 0.21 0.01 -0.01 0.16 -0.00 -0.02 0.08 0.00 6 6 0.09 -0.09 -0.00 -0.09 0.04 0.01 -0.02 0.04 0.00 7 1 -0.04 -0.65 -0.01 -0.15 -0.15 0.01 -0.03 0.01 -0.00 8 7 0.02 -0.05 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 9 8 -0.05 -0.03 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 10 8 0.08 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 11 6 0.05 -0.03 -0.03 0.01 -0.02 0.01 -0.06 0.05 0.02 12 6 -0.01 0.03 0.08 -0.06 -0.02 -0.10 0.10 -0.04 0.10 13 6 -0.03 -0.01 -0.06 0.06 0.01 0.13 -0.07 0.01 -0.15 14 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 15 1 -0.05 0.04 -0.08 0.13 -0.04 0.17 -0.17 -0.02 -0.19 16 1 -0.15 0.00 0.03 -0.29 0.05 -0.20 0.62 -0.04 0.30 17 1 0.26 0.04 -0.00 -0.43 -0.14 0.03 -0.44 -0.06 0.07 18 1 0.04 -0.39 0.01 -0.16 -0.40 0.03 -0.07 -0.17 0.01 19 1 -0.41 -0.01 0.06 0.42 0.14 -0.06 0.32 0.12 -0.05 20 1 0.01 -0.00 0.01 0.19 -0.22 -0.02 0.07 -0.11 -0.01 34 35 36 A A A Frequencies -- 1190.8876 1228.2661 1293.2070 Red. masses -- 1.1752 1.2567 2.4007 Frc consts -- 0.9820 1.1170 2.3655 IR Inten -- 1.7180 12.4120 25.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.00 0.01 0.01 -0.00 0.01 0.04 -0.00 2 6 -0.03 0.00 0.00 0.03 0.05 -0.01 0.05 -0.02 -0.01 3 6 -0.00 -0.02 0.00 -0.02 -0.08 0.00 0.02 -0.03 -0.00 4 6 -0.03 0.01 0.00 -0.08 -0.02 0.01 0.02 0.27 -0.01 5 6 -0.00 0.04 -0.00 -0.01 -0.03 0.00 0.00 -0.07 -0.00 6 6 -0.01 0.05 -0.00 0.02 0.02 -0.00 -0.01 -0.07 0.00 7 1 0.09 0.49 -0.02 0.07 0.22 -0.01 0.08 0.29 -0.01 8 7 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.05 -0.00 9 8 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.03 0.05 0.00 10 8 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 0.00 11 6 -0.01 0.00 0.00 -0.03 0.02 0.01 -0.05 -0.11 0.04 12 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.07 0.02 -0.04 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 14 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 15 1 0.01 0.01 0.00 0.03 0.02 0.02 0.20 -0.02 0.05 16 1 0.03 -0.01 0.01 0.02 -0.02 -0.00 0.49 -0.10 0.19 17 1 0.12 0.04 -0.02 0.55 0.18 -0.08 -0.18 -0.15 -0.00 18 1 0.01 0.03 -0.00 -0.12 -0.53 0.03 -0.09 -0.52 0.03 19 1 -0.34 -0.10 0.05 0.48 0.20 -0.07 -0.29 -0.14 0.04 20 1 0.55 -0.54 -0.06 -0.02 0.04 0.00 -0.07 0.12 0.00 37 38 39 A A A Frequencies -- 1299.9312 1347.8458 1371.3042 Red. masses -- 1.5718 4.0364 6.0255 Frc consts -- 1.5649 4.3204 6.6760 IR Inten -- 3.3615 127.5988 197.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.14 0.11 0.02 -0.06 0.03 0.01 2 6 -0.02 -0.01 0.00 0.10 0.04 -0.01 0.05 -0.02 -0.01 3 6 -0.01 0.02 0.00 -0.05 -0.16 0.01 0.00 -0.03 -0.00 4 6 0.04 -0.05 -0.01 -0.10 0.06 0.01 0.01 0.20 -0.01 5 6 0.06 0.04 -0.01 0.27 0.10 -0.04 0.20 -0.07 -0.02 6 6 -0.03 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.01 0.01 7 1 -0.12 -0.35 0.02 -0.12 -0.42 0.02 -0.18 -0.51 0.04 8 7 -0.01 0.03 0.00 0.08 -0.15 -0.00 -0.15 0.34 0.02 9 8 -0.02 -0.03 -0.00 0.04 0.07 0.00 -0.11 -0.21 -0.01 10 8 0.01 0.00 -0.00 -0.14 0.05 0.00 0.21 -0.05 -0.00 11 6 0.02 -0.02 0.03 -0.09 0.00 0.01 -0.18 -0.09 0.02 12 6 -0.17 0.04 -0.06 0.08 -0.00 0.01 0.11 -0.01 0.00 13 6 0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.02 0.00 0.04 14 8 0.01 0.00 0.03 0.01 -0.00 -0.01 0.03 -0.01 -0.03 15 1 0.38 -0.05 0.11 -0.22 0.05 -0.07 -0.43 0.08 -0.11 16 1 0.59 -0.10 0.24 -0.12 -0.00 -0.06 -0.13 0.00 -0.09 17 1 0.38 0.08 -0.09 0.25 0.10 -0.03 -0.06 -0.07 0.03 18 1 0.04 0.26 -0.01 0.06 0.36 -0.02 -0.01 -0.12 0.01 19 1 0.04 0.01 -0.01 0.08 0.03 -0.01 -0.11 -0.08 0.02 20 1 0.05 -0.08 -0.00 0.36 -0.36 -0.04 0.11 -0.14 -0.01 40 41 42 A A A Frequencies -- 1406.6770 1444.5978 1473.7339 Red. masses -- 2.8479 1.6948 2.1749 Frc consts -- 3.3202 2.0839 2.7830 IR Inten -- 40.3544 11.2522 5.7458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.01 0.00 -0.02 -0.00 -0.03 0.08 0.00 2 6 0.08 0.06 -0.01 -0.02 -0.02 0.00 -0.15 -0.05 0.02 3 6 -0.03 -0.13 0.01 0.01 0.03 -0.00 0.06 -0.09 -0.01 4 6 -0.15 -0.01 0.02 0.02 0.02 -0.00 0.01 0.12 -0.01 5 6 0.03 0.02 -0.00 0.02 -0.02 -0.00 -0.10 -0.12 0.02 6 6 0.02 -0.13 0.00 -0.00 0.05 -0.00 0.09 0.07 -0.01 7 1 0.11 0.27 -0.02 -0.05 -0.16 0.01 0.04 -0.21 0.00 8 7 -0.05 0.08 0.00 0.01 -0.01 -0.00 -0.04 -0.03 -0.00 9 8 -0.02 -0.05 -0.00 0.00 0.01 -0.00 0.02 0.04 0.00 10 8 0.06 -0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 11 6 0.21 0.06 -0.04 -0.10 -0.01 0.00 0.01 -0.03 0.00 12 6 -0.05 -0.01 0.02 0.14 -0.02 0.02 -0.02 0.00 -0.00 13 6 0.02 -0.00 -0.07 -0.01 -0.01 -0.10 0.00 -0.00 0.00 14 8 -0.06 0.01 0.04 -0.09 0.02 0.05 0.01 -0.00 -0.00 15 1 0.56 -0.11 0.13 0.87 -0.14 0.21 -0.03 0.01 -0.01 16 1 -0.03 0.04 0.02 -0.24 0.03 -0.12 0.03 -0.01 0.02 17 1 -0.59 -0.14 0.08 0.09 0.03 -0.00 -0.11 -0.06 0.02 18 1 0.03 0.12 -0.01 -0.01 -0.07 0.00 0.17 0.35 -0.03 19 1 0.07 0.06 -0.01 -0.00 -0.02 0.00 0.63 0.20 -0.09 20 1 0.08 -0.04 -0.01 0.02 -0.04 -0.00 0.38 -0.29 -0.04 43 44 45 A A A Frequencies -- 1498.4123 1576.6141 1584.7852 Red. masses -- 2.6473 4.5308 6.0225 Frc consts -- 3.5020 6.6356 8.9119 IR Inten -- 13.6396 31.9394 62.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 0.27 -0.16 -0.03 -0.05 0.02 0.01 2 6 0.01 0.07 -0.00 -0.25 0.05 0.03 0.05 -0.00 -0.01 3 6 -0.09 -0.13 0.02 0.08 -0.12 -0.01 -0.02 0.01 0.00 4 6 0.21 0.01 -0.03 -0.12 0.12 0.01 0.05 -0.01 -0.01 5 6 -0.11 0.06 0.01 0.16 0.05 -0.02 -0.04 -0.01 0.01 6 6 -0.01 -0.17 0.01 -0.14 -0.00 0.02 0.03 0.01 -0.00 7 1 0.14 0.50 -0.03 -0.12 0.18 0.01 0.02 -0.04 -0.00 8 7 -0.02 0.03 -0.00 0.15 0.05 0.00 -0.02 -0.01 -0.00 9 8 -0.01 -0.02 0.00 -0.05 -0.06 -0.00 0.01 0.01 0.00 10 8 0.04 -0.01 -0.00 -0.09 0.01 0.00 0.02 -0.00 -0.00 11 6 -0.12 -0.02 0.02 0.02 -0.02 -0.00 -0.05 -0.00 0.00 12 6 0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 13 6 -0.02 0.00 -0.00 0.07 -0.01 -0.02 0.51 -0.10 -0.09 14 8 0.00 -0.00 0.00 -0.05 0.01 0.01 -0.34 0.06 0.05 15 1 0.08 -0.01 0.03 -0.07 0.01 -0.06 -0.54 0.07 -0.42 16 1 -0.03 -0.01 -0.03 0.03 -0.00 0.02 0.25 -0.04 0.15 17 1 0.28 0.08 -0.04 -0.19 -0.07 0.03 0.11 0.04 -0.02 18 1 0.07 0.64 -0.03 0.17 0.28 -0.03 -0.03 -0.03 0.01 19 1 0.04 0.10 -0.01 0.30 0.25 -0.05 -0.08 -0.05 0.01 20 1 -0.11 0.21 0.01 -0.36 0.44 0.04 0.05 -0.07 -0.00 46 47 48 A A A Frequencies -- 1612.3075 1634.5542 2971.2630 Red. masses -- 5.9448 7.8297 1.0855 Frc consts -- 9.1051 12.3252 5.6461 IR Inten -- 115.7217 69.5522 72.8318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.24 0.00 -0.09 -0.09 0.02 -0.00 0.00 0.00 2 6 -0.14 -0.20 0.02 0.22 0.14 -0.03 0.00 -0.00 -0.00 3 6 0.11 0.25 -0.02 -0.13 -0.18 0.02 0.00 -0.00 0.00 4 6 0.04 -0.07 -0.00 0.06 0.07 -0.01 -0.00 0.00 0.00 5 6 -0.03 0.07 0.00 -0.21 -0.17 0.03 -0.00 0.00 0.00 6 6 0.02 -0.26 0.00 0.13 0.23 -0.02 -0.00 -0.00 0.00 7 1 0.16 0.26 -0.03 -0.00 -0.41 0.01 0.00 -0.00 -0.00 8 7 0.27 0.15 -0.00 0.41 0.16 -0.01 0.00 -0.00 -0.00 9 8 -0.10 -0.12 -0.00 -0.12 -0.13 -0.00 0.00 0.00 0.00 10 8 -0.12 0.00 0.00 -0.20 0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 -0.01 0.00 0.04 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.01 -0.08 14 8 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.31 0.12 0.94 16 1 0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 17 1 -0.04 -0.03 0.01 -0.16 -0.04 0.02 -0.00 -0.00 -0.00 18 1 -0.00 -0.35 0.01 -0.04 0.27 -0.00 -0.00 0.00 -0.00 19 1 0.39 -0.06 -0.05 -0.37 -0.04 0.05 -0.00 0.00 -0.00 20 1 0.41 -0.20 -0.05 -0.07 -0.13 0.01 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3142.7215 3197.3488 3210.1044 Red. masses -- 1.0847 1.0865 1.0911 Frc consts -- 6.3119 6.5441 6.6244 IR Inten -- 8.4009 2.3104 2.2712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.03 -0.03 0.00 2 6 -0.00 -0.00 0.00 0.02 -0.06 -0.00 -0.01 0.04 0.00 3 6 -0.00 0.00 0.00 -0.05 0.01 0.01 -0.06 0.01 0.01 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.04 -0.01 -0.00 -0.06 0.01 0.01 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 12 6 0.03 -0.01 -0.08 -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 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.35 0.10 0.93 0.00 -0.00 -0.01 0.00 -0.00 -0.01 17 1 0.00 0.00 -0.00 0.02 -0.07 -0.00 0.07 -0.24 -0.00 18 1 0.01 -0.00 -0.00 0.63 -0.15 -0.08 0.65 -0.15 -0.08 19 1 -0.00 0.00 -0.00 -0.22 0.66 0.01 0.14 -0.43 -0.01 20 1 0.00 0.00 -0.00 -0.18 -0.20 0.03 0.35 0.38 -0.06 52 53 54 A A A Frequencies -- 3213.6156 3221.2504 3258.0432 Red. masses -- 1.0828 1.0952 1.0919 Frc consts -- 6.5887 6.6954 6.8288 IR Inten -- 33.7345 11.5586 2.6141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 -0.05 0.01 -0.01 -0.01 0.00 2 6 -0.00 0.00 -0.00 0.02 -0.05 -0.00 0.00 -0.00 -0.00 3 6 -0.02 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.08 0.02 0.01 7 1 -0.02 0.00 0.00 -0.13 0.03 0.02 0.95 -0.23 -0.12 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 -0.08 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.25 0.93 0.00 0.02 -0.06 -0.00 0.00 -0.01 -0.00 18 1 0.20 -0.05 -0.03 -0.26 0.06 0.03 -0.01 0.00 0.00 19 1 0.01 -0.03 -0.00 -0.17 0.52 0.01 -0.01 0.02 0.00 20 1 0.11 0.12 -0.02 0.52 0.56 -0.09 0.10 0.11 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 177.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1433.098005 3540.116067 4858.350285 X 0.999786 0.020552 -0.002297 Y -0.020556 0.999787 -0.001757 Z 0.002260 0.001804 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06044 0.02447 0.01783 Rotational constants (GHZ): 1.25933 0.50980 0.37147 Zero-point vibrational energy 374065.4 (Joules/Mol) 89.40378 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.39 73.81 101.73 158.24 216.30 (Kelvin) 309.63 342.99 391.68 487.79 518.52 565.33 644.70 718.72 766.78 837.56 892.27 965.32 989.48 1040.75 1079.64 1101.34 1130.34 1197.53 1258.05 1270.68 1400.88 1408.99 1434.14 1532.33 1541.05 1569.92 1646.28 1677.32 1713.42 1767.20 1860.64 1870.31 1939.25 1973.00 2023.89 2078.45 2120.37 2155.88 2268.40 2280.15 2319.75 2351.76 4274.98 4521.68 4600.27 4618.62 4623.68 4634.66 4687.60 Zero-point correction= 0.142474 (Hartree/Particle) Thermal correction to Energy= 0.153888 Thermal correction to Enthalpy= 0.154832 Thermal correction to Gibbs Free Energy= 0.101821 Sum of electronic and zero-point Energies= -627.248591 Sum of electronic and thermal Energies= -627.237177 Sum of electronic and thermal Enthalpies= -627.236233 Sum of electronic and thermal Free Energies= -627.289245 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.566 41.919 111.573 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.578 Vibrational 94.789 35.958 36.391 Vibration 1 0.593 1.986 6.882 Vibration 2 0.596 1.977 4.767 Vibration 3 0.598 1.968 4.134 Vibration 4 0.606 1.941 3.269 Vibration 5 0.618 1.902 2.668 Vibration 6 0.645 1.818 1.999 Vibration 7 0.656 1.782 1.815 Vibration 8 0.675 1.724 1.582 Vibration 9 0.719 1.598 1.217 Vibration 10 0.735 1.554 1.120 Vibration 11 0.760 1.485 0.989 Vibration 12 0.807 1.365 0.802 Vibration 13 0.855 1.251 0.659 Vibration 14 0.888 1.177 0.581 Vibration 15 0.939 1.070 0.481 Vibration 16 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.146498D-46 -46.834168 -107.839657 Total V=0 0.500333D+19 18.699259 43.056636 Vib (Bot) 0.296759D-61 -61.527597 -141.672527 Vib (Bot) 1 0.117372D+02 1.069563 2.462761 Vib (Bot) 2 0.402898D+01 0.605195 1.393513 Vib (Bot) 3 0.291660D+01 0.464877 1.070419 Vib (Bot) 4 0.186220D+01 0.270027 0.621760 Vib (Bot) 5 0.134861D+01 0.129888 0.299078 Vib (Bot) 6 0.920972D+00 -0.035754 -0.082326 Vib (Bot) 7 0.823128D+00 -0.084533 -0.194644 Vib (Bot) 8 0.709113D+00 -0.149285 -0.343741 Vib (Bot) 9 0.548025D+00 -0.261200 -0.601435 Vib (Bot) 10 0.508456D+00 -0.293746 -0.676376 Vib (Bot) 11 0.455952D+00 -0.341081 -0.785368 Vib (Bot) 12 0.383301D+00 -0.416460 -0.958933 Vib (Bot) 13 0.329150D+00 -0.482606 -1.111241 Vib (Bot) 14 0.299264D+00 -0.523946 -1.206429 Vib (Bot) 15 0.261203D+00 -0.583022 -1.342457 Vib (Bot) 16 0.235771D+00 -0.627509 -1.444893 Vib (V=0) 0.101352D+05 4.005831 9.223767 Vib (V=0) 1 0.122478D+02 1.088059 2.505347 Vib (V=0) 2 0.455988D+01 0.658954 1.517297 Vib (V=0) 3 0.345915D+01 0.538969 1.241023 Vib (V=0) 4 0.242816D+01 0.385277 0.887134 Vib (V=0) 5 0.193832D+01 0.287425 0.661821 Vib (V=0) 6 0.154795D+01 0.189756 0.436928 Vib (V=0) 7 0.146309D+01 0.165271 0.380549 Vib (V=0) 8 0.136766D+01 0.135979 0.313104 Vib (V=0) 9 0.124184D+01 0.094067 0.216597 Vib (V=0) 10 0.121311D+01 0.083901 0.193188 Vib (V=0) 11 0.117668D+01 0.070657 0.162695 Vib (V=0) 12 0.113002D+01 0.053085 0.122232 Vib (V=0) 13 0.109861D+01 0.040846 0.094050 Vib (V=0) 14 0.108272D+01 0.034515 0.079473 Vib (V=0) 15 0.106412D+01 0.026989 0.062145 Vib (V=0) 16 0.105280D+01 0.022346 0.051454 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.177720D+07 6.249737 14.390551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003991 0.000003140 -0.000010008 2 6 0.000000714 -0.000003072 0.000010562 3 6 -0.000000805 0.000004416 -0.000003823 4 6 -0.000013017 0.000002407 -0.000008582 5 6 0.000030853 -0.000002681 0.000002772 6 6 -0.000011329 -0.000002811 -0.000000862 7 1 -0.000000215 0.000001739 0.000000448 8 7 -0.000015958 0.000003567 0.000003368 9 8 0.000000827 -0.000002423 0.000007091 10 8 -0.000005415 -0.000000777 0.000003326 11 6 0.000013572 -0.000000225 0.000013955 12 6 -0.000002012 0.000016425 -0.000037227 13 6 -0.000002869 -0.000006409 0.000002352 14 8 0.000000752 0.000001599 0.000003349 15 1 0.000001736 -0.000001917 0.000004332 16 1 0.000000625 -0.000010884 0.000011539 17 1 -0.000003203 -0.000003503 -0.000002707 18 1 -0.000000782 0.000000930 0.000000178 19 1 0.000001936 0.000001104 0.000000639 20 1 0.000000599 -0.000000625 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037227 RMS 0.000008600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024322 RMS 0.000005302 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 --- 0.00046 0.00409 0.00925 0.01073 0.01331 Eigenvalues --- 0.01461 0.01527 0.01697 0.01748 0.01893 Eigenvalues --- 0.02226 0.02399 0.02537 0.02595 0.02727 Eigenvalues --- 0.06756 0.10069 0.10826 0.10983 0.11121 Eigenvalues --- 0.11596 0.11975 0.12456 0.12612 0.14416 Eigenvalues --- 0.15441 0.17135 0.18596 0.19222 0.20897 Eigenvalues --- 0.22225 0.22924 0.23827 0.28371 0.29031 Eigenvalues --- 0.30044 0.31344 0.34220 0.35465 0.35844 Eigenvalues --- 0.36368 0.36520 0.36600 0.36849 0.38058 Eigenvalues --- 0.42488 0.43579 0.46965 0.48901 0.51678 Eigenvalues --- 0.58690 0.73784 0.74996 0.77828 Angle between quadratic step and forces= 64.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019622 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 0.00001 0.00000 0.00003 0.00003 2.65115 R2 2.63052 -0.00001 0.00000 -0.00003 -0.00003 2.63050 R3 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R4 2.60966 -0.00000 0.00000 -0.00001 -0.00001 2.60965 R5 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R6 2.70603 -0.00000 0.00000 -0.00001 -0.00001 2.70603 R7 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R8 2.72049 -0.00001 0.00000 -0.00004 -0.00004 2.72046 R9 2.67109 0.00001 0.00000 0.00003 0.00003 2.67112 R10 2.63288 0.00001 0.00000 0.00004 0.00004 2.63291 R11 2.77553 -0.00002 0.00000 -0.00009 -0.00009 2.77544 R12 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R13 2.33519 0.00000 0.00000 0.00001 0.00001 2.33521 R14 2.32943 -0.00000 0.00000 0.00000 0.00000 2.32943 R15 2.76402 -0.00001 0.00000 -0.00007 -0.00007 2.76395 R16 2.04981 -0.00000 0.00000 -0.00001 -0.00001 2.04981 R17 2.71796 0.00001 0.00000 0.00004 0.00004 2.71800 R18 2.06336 -0.00000 0.00000 -0.00000 -0.00000 2.06336 R19 2.33590 0.00000 0.00000 0.00000 0.00000 2.33590 R20 2.09234 -0.00000 0.00000 -0.00001 -0.00001 2.09233 A1 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A2 2.10701 0.00000 0.00000 0.00001 0.00001 2.10702 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 2.09643 -0.00000 0.00000 -0.00001 -0.00001 2.09642 A5 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A6 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A7 2.14308 0.00000 0.00000 0.00000 0.00000 2.14309 A8 2.08853 -0.00000 0.00000 -0.00001 -0.00001 2.08852 A9 2.05157 0.00000 0.00000 0.00001 0.00001 2.05158 A10 2.01129 0.00000 0.00000 0.00002 0.00002 2.01130 A11 2.07295 0.00001 0.00000 0.00001 0.00001 2.07296 A12 2.19886 -0.00001 0.00000 -0.00003 -0.00003 2.19883 A13 2.12079 0.00000 0.00000 -0.00002 -0.00002 2.12077 A14 2.14861 0.00000 0.00000 0.00003 0.00003 2.14864 A15 2.01379 -0.00000 0.00000 -0.00001 -0.00001 2.01378 A16 2.10980 -0.00000 0.00000 0.00001 0.00001 2.10981 A17 2.11228 0.00000 0.00000 -0.00000 -0.00000 2.11228 A18 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 A19 2.07967 -0.00001 0.00000 -0.00001 -0.00001 2.07966 A20 2.05457 -0.00000 0.00000 -0.00000 -0.00000 2.05457 A21 2.14893 0.00001 0.00000 0.00001 0.00001 2.14894 A22 2.16823 -0.00000 0.00000 -0.00003 -0.00003 2.16819 A23 2.06691 -0.00000 0.00000 -0.00003 -0.00003 2.06688 A24 2.04789 0.00001 0.00000 0.00006 0.00006 2.04795 A25 2.16936 0.00001 0.00000 0.00010 0.00010 2.16945 A26 2.09355 0.00001 0.00000 0.00013 0.00013 2.09368 A27 2.01852 -0.00002 0.00000 -0.00022 -0.00022 2.01830 A28 2.14031 -0.00001 0.00000 -0.00006 -0.00006 2.14024 A29 2.03337 0.00001 0.00000 0.00008 0.00008 2.03345 A30 2.10948 -0.00000 0.00000 -0.00002 -0.00002 2.10946 D1 -0.00101 -0.00000 0.00000 -0.00006 -0.00006 -0.00107 D2 3.14046 -0.00000 0.00000 -0.00007 -0.00007 3.14039 D3 3.13967 -0.00000 0.00000 -0.00005 -0.00005 3.13962 D4 -0.00204 -0.00000 0.00000 -0.00006 -0.00006 -0.00210 D5 0.00526 0.00000 0.00000 0.00007 0.00007 0.00533 D6 -3.13844 0.00000 0.00000 0.00012 0.00012 -3.13832 D7 -3.13543 0.00000 0.00000 0.00006 0.00006 -3.13537 D8 0.00405 0.00000 0.00000 0.00011 0.00011 0.00416 D9 -0.00310 -0.00000 0.00000 -0.00006 -0.00006 -0.00317 D10 3.13906 0.00000 0.00000 0.00001 0.00001 3.13907 D11 3.13861 -0.00000 0.00000 -0.00005 -0.00005 3.13856 D12 -0.00241 0.00000 0.00000 0.00002 0.00002 -0.00239 D13 0.00283 0.00000 0.00000 0.00017 0.00017 0.00300 D14 3.13109 0.00000 0.00000 0.00024 0.00024 3.13133 D15 -3.13933 0.00000 0.00000 0.00010 0.00010 -3.13923 D16 -0.01106 0.00000 0.00000 0.00016 0.00016 -0.01089 D17 0.00147 -0.00000 0.00000 -0.00016 -0.00016 0.00131 D18 -3.13831 -0.00000 0.00000 -0.00023 -0.00023 -3.13853 D19 -3.12569 -0.00000 0.00000 -0.00023 -0.00023 -3.12592 D20 0.01772 -0.00000 0.00000 -0.00030 -0.00030 0.01742 D21 -0.01125 0.00000 0.00000 -0.00004 -0.00004 -0.01129 D22 -3.13297 -0.00000 0.00000 -0.00018 -0.00018 -3.13315 D23 3.11545 0.00000 0.00000 0.00004 0.00004 3.11549 D24 -0.00627 -0.00000 0.00000 -0.00010 -0.00010 -0.00638 D25 -0.00552 0.00000 0.00000 0.00004 0.00004 -0.00548 D26 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D27 3.13439 0.00000 0.00000 0.00011 0.00011 3.13449 D28 -0.00516 0.00000 0.00000 0.00006 0.00006 -0.00510 D29 0.13323 0.00000 0.00000 0.00026 0.00026 0.13349 D30 -3.01590 0.00000 0.00000 0.00026 0.00026 -3.01563 D31 -3.00665 -0.00000 0.00000 0.00020 0.00020 -3.00645 D32 0.12741 -0.00000 0.00000 0.00020 0.00020 0.12761 D33 1.61538 -0.00000 0.00000 -0.00009 -0.00009 1.61530 D34 -1.59264 -0.00000 0.00000 0.00002 0.00002 -1.59263 D35 -1.54588 0.00000 0.00000 0.00005 0.00005 -1.54583 D36 1.52928 0.00000 0.00000 0.00016 0.00016 1.52944 D37 3.11061 0.00000 0.00000 0.00010 0.00010 3.11071 D38 -0.03923 0.00000 0.00000 0.00013 0.00013 -0.03910 D39 0.03287 -0.00000 0.00000 -0.00001 -0.00001 0.03286 D40 -3.11697 0.00000 0.00000 0.00001 0.00001 -3.11696 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.009195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,6) 1.392 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.381 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.432 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0856 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4396 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4687 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0823 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2357 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4627 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4383 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0919 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2361 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.46 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7228 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8171 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1164 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.1889 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7896 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.6638 -DE/DX = 0.0 ! ! A9 A(4,3,18) 117.5466 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2383 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.7714 -DE/DX = 0.0 ! ! A12 A(5,4,11) 125.9853 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5122 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.1063 -DE/DX = 0.0 ! ! A15 A(6,5,8) 115.3815 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8827 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.025 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.0922 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.156 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.7181 -DE/DX = 0.0 ! ! A21 A(9,8,10) 123.1244 -DE/DX = 0.0 ! ! A22 A(4,11,12) 124.2302 -DE/DX = 0.0 ! ! A23 A(4,11,17) 118.4252 -DE/DX = 0.0 ! ! A24 A(12,11,17) 117.3354 -DE/DX = 0.0 ! ! A25 A(11,12,13) 124.2951 -DE/DX = 0.0 ! ! A26 A(11,12,16) 119.9516 -DE/DX = 0.0 ! ! A27 A(13,12,16) 115.6529 -DE/DX = 0.0 ! ! A28 A(12,13,14) 122.6305 -DE/DX = 0.0 ! ! A29 A(12,13,15) 116.5038 -DE/DX = 0.0 ! ! A30 A(14,13,15) 120.864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0578 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.9352 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 179.8898 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.1171 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3014 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.8196 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.6467 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.2323 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1778 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.8549 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) 179.8292 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.1382 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1619 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.3984 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.8701 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -0.6336 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.084 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.8117 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.0889 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 1.0154 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -0.6444 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) -179.506 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 178.5021 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -0.3595 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.3162 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.8013 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.5871 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.2954 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 7.6335 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -172.7982 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -172.2682 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 7.3002 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 92.5547 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -91.2517 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -88.5723 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) 87.6213 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 178.2249 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) -2.2478 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 1.8833 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -178.5894 -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 0.158094D+01 0.401834D+01 0.134037D+02 x -0.155948D+01 -0.396381D+01 -0.132218D+02 y 0.258527D+00 0.657111D+00 0.219188D+01 z 0.231759D-01 0.589072D-01 0.196493D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117383D+03 0.173944D+02 0.193539D+02 aniso 0.106439D+03 0.157726D+02 0.175494D+02 xx 0.133683D+03 0.198098D+02 0.220414D+02 yx -0.567512D+01 -0.840966D+00 -0.935701D+00 yy 0.568989D+02 0.843155D+01 0.938137D+01 zx 0.171170D+02 0.253647D+01 0.282220D+01 zy -0.226503D+02 -0.335642D+01 -0.373452D+01 zz 0.161568D+03 0.239419D+02 0.266390D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07005462 0.00029478 -0.04178100 6 2.61744331 -0.71374993 -0.21324624 6 3.84312925 -0.64966822 -2.51627388 6 2.62225745 0.12036872 -4.80518920 6 0.01079632 0.83625260 -4.54279880 6 -1.20539137 0.77378013 -2.20848302 1 -3.16904945 1.33999123 -2.13017808 7 -1.55415629 1.67096974 -6.67768240 8 -0.69731216 1.51815359 -8.84461522 8 -3.68594140 2.48296922 -6.20611527 6 4.03741918 0.14868350 -7.07041499 6 6.70892164 -0.53901235 -7.24342455 6 7.61315973 -3.03573545 -7.82312228 8 9.88610640 -3.53937179 -8.01410009 1 6.15979738 -4.51865766 -8.08111184 1 8.16153446 0.91208083 -7.03918451 1 3.10624790 0.74846907 -8.79520959 1 5.81577522 -1.20091700 -2.63225052 1 3.63480875 -1.31909371 1.46355214 1 -0.91224206 -0.04619685 1.75788928 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158094D+01 0.401834D+01 0.134037D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158094D+01 0.401834D+01 0.134037D+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 0.117383D+03 0.173944D+02 0.193539D+02 aniso 0.106439D+03 0.157726D+02 0.175494D+02 xx 0.153083D+03 0.226845D+02 0.252400D+02 yx -0.353492D+02 -0.523821D+01 -0.582829D+01 yy 0.662044D+02 0.981047D+01 0.109156D+02 zx -0.210928D+02 -0.312562D+01 -0.347773D+01 zy -0.390582D+01 -0.578782D+00 -0.643982D+00 zz 0.132863D+03 0.196883D+02 0.219061D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\Freq\UB3LYP\6-31G(d)\C9H7N1O3(3)\PLAMPKIN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G( d) Freq\\C9H7O3N T1 Twisted\\0,3\C,0.0233547853,0.0024298803,0.0362186 161\C,0.1080765883,-0.1659998755,1.4264056193\C,1.3422415079,-0.229161 9503,2.0427978663\C,2.5753301288,-0.133196108,1.3211158453\C,2.4419098 391,0.0386592149,-0.1019705259\C,1.1917541618,0.1061570041,-0.71330126 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IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 32 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.9 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:20:00 2024. -----Kestrel cluster job statistics----- Time info: real 4m37.486s user 142m28.581s sys 0m38.723s Disk space usage: 44K /scratch/305141.kestrel.chem.wisc.edu