Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/305152.kestrel.chem.wisc.edu/Gau-112845.inp" -scrdir="/scratch/305152.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 112846. 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=8gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C9H7O3N E Syn Anti T1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 1.39646 B2 1.39151 B3 1.40777 B4 1.41261 B5 1.39064 B6 1.08277 B7 1.47441 B8 1.23235 B9 1.23001 B10 1.47109 B11 1.34695 B12 1.47022 B13 1.21692 B14 1.11282 B15 1.08737 B16 1.08557 B17 1.08488 B18 1.08609 B19 1.08547 A1 120.22496 A2 122.03979 A3 116.13288 A4 119.45208 A5 121.58759 A6 128. A7 118.21382 A8 117.49999 A9 113.80301 A10 135. A11 120.74627 A12 123.95762 A13 114.8831 A14 122.90387 A15 106.89268 A16 119.57806 A17 120.21213 A18 120.66139 D1 -1.11261 D2 1.0748 D3 0.12512 D4 -179.85586 D5 -178.3807 D6 19.49244 D7 -161.31844 D8 178.45762 D9 -146.93237 D10 -177.16617 D11 179.23296 D12 -0.60377 D13 4.21686 D14 33.39671 D15 177.0445 D16 179.26546 D17 -179.65531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 estimate D2E/DX2 ! ! R2 R(1,6) 1.3906 estimate D2E/DX2 ! ! R3 R(1,20) 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.3915 estimate D2E/DX2 ! ! R5 R(2,19) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.4078 estimate D2E/DX2 ! ! R7 R(3,18) 1.0849 estimate D2E/DX2 ! ! R8 R(4,5) 1.4126 estimate D2E/DX2 ! ! R9 R(4,11) 1.4711 estimate D2E/DX2 ! ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! ! R11 R(5,8) 1.4744 estimate D2E/DX2 ! ! R12 R(6,7) 1.0828 estimate D2E/DX2 ! ! R13 R(8,9) 1.2323 estimate D2E/DX2 ! ! R14 R(8,10) 1.23 estimate D2E/DX2 ! ! R15 R(11,12) 1.3469 estimate D2E/DX2 ! ! R16 R(11,17) 1.0856 estimate D2E/DX2 ! ! R17 R(12,13) 1.4702 estimate D2E/DX2 ! ! R18 R(12,16) 1.0874 estimate D2E/DX2 ! ! R19 R(13,14) 1.2169 estimate D2E/DX2 ! ! R20 R(13,15) 1.1128 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4521 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.6614 estimate D2E/DX2 ! ! A3 A(6,1,20) 119.8862 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.225 estimate D2E/DX2 ! ! A5 A(1,2,19) 120.2121 estimate D2E/DX2 ! ! A6 A(3,2,19) 119.5574 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.0398 estimate D2E/DX2 ! ! A8 A(2,3,18) 119.5781 estimate D2E/DX2 ! ! A9 A(4,3,18) 118.3573 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.1329 estimate D2E/DX2 ! ! A11 A(3,4,11) 113.803 estimate D2E/DX2 ! ! A12 A(5,4,11) 130.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.3724 estimate D2E/DX2 ! ! A14 A(4,5,8) 128.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 109.6095 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7638 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.5876 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.6452 estimate D2E/DX2 ! ! A19 A(5,8,9) 118.2138 estimate D2E/DX2 ! ! A20 A(5,8,10) 117.5 estimate D2E/DX2 ! ! A21 A(9,8,10) 124.2808 estimate D2E/DX2 ! ! A22 A(4,11,12) 135.0 estimate D2E/DX2 ! ! A23 A(4,11,17) 106.8927 estimate D2E/DX2 ! ! A24 A(12,11,17) 118.1066 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.7463 estimate D2E/DX2 ! ! A26 A(11,12,16) 122.9039 estimate D2E/DX2 ! ! A27 A(13,12,16) 116.3364 estimate D2E/DX2 ! ! A28 A(12,13,14) 123.9576 estimate D2E/DX2 ! ! A29 A(12,13,15) 114.8831 estimate D2E/DX2 ! ! A30 A(14,13,15) 121.1591 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1251 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 179.2655 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -179.6553 estimate D2E/DX2 ! ! D4 D(20,1,2,19) -0.515 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.8249 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.8559 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -179.3929 estimate D2E/DX2 ! ! D8 D(20,1,6,7) -0.0737 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.1126 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 177.0445 estimate D2E/DX2 ! ! D11 D(19,2,3,4) 179.7414 estimate D2E/DX2 ! ! D12 D(19,2,3,18) -2.1015 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.0748 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.4576 estimate D2E/DX2 ! ! D15 D(18,3,4,5) -177.1039 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.2789 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0974 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -178.3807 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -176.971 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 4.7456 estimate D2E/DX2 ! ! D21 D(3,4,11,12) -146.9324 estimate D2E/DX2 ! ! D22 D(3,4,11,17) 33.3967 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 30.0 estimate D2E/DX2 ! ! D24 D(5,4,11,17) -149.6709 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.8445 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.8163 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 177.7195 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -1.6197 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 19.4924 estimate D2E/DX2 ! ! D30 D(4,5,8,10) -161.3184 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -158.9685 estimate D2E/DX2 ! ! D32 D(6,5,8,10) 20.2206 estimate D2E/DX2 ! ! D33 D(4,11,12,13) -177.1662 estimate D2E/DX2 ! ! D34 D(4,11,12,16) 4.2169 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 2.4769 estimate D2E/DX2 ! ! D36 D(17,11,12,16) -176.1401 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 179.233 estimate D2E/DX2 ! ! D38 D(11,12,13,15) -0.6038 estimate D2E/DX2 ! ! D39 D(16,12,13,14) -2.0627 estimate D2E/DX2 ! ! D40 D(16,12,13,15) 178.1006 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 1.396460 3 6 0 1.202339 0.000000 2.096939 4 6 0 2.448251 -0.023172 1.441977 5 6 0 2.408973 -0.022690 0.029911 6 6 0 1.210924 -0.002644 -0.683773 7 1 0 1.251277 -0.000412 -1.765792 8 7 0 3.543868 -0.076694 -0.909768 9 8 0 4.627128 -0.489732 -0.491876 10 8 0 3.339351 0.281609 -2.068519 11 6 0 3.600297 0.017137 2.355910 12 6 0 4.841088 0.538474 2.301921 13 6 0 5.789955 0.336499 3.406634 14 8 0 6.927464 0.768838 3.413287 15 1 0 5.394180 -0.256044 4.261400 16 1 0 5.192659 1.141529 1.468198 17 1 0 3.309622 -0.519411 3.253728 18 1 0 1.190722 0.048647 3.180661 19 1 0 -0.938457 0.014081 1.942983 20 1 0 -0.933702 0.005617 -0.553551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396460 0.000000 3 C 2.417183 1.391506 0.000000 4 C 2.841438 2.448784 1.407768 0.000000 5 C 2.409266 2.769679 2.393551 1.412613 0.000000 6 C 1.390643 2.407013 2.780727 2.459719 1.394657 7 H 2.164190 3.400814 3.863041 3.423894 2.136657 8 N 3.659585 4.228897 3.811683 2.594985 1.474415 9 O 4.678899 5.021550 4.320993 2.950419 2.326070 10 O 3.938190 4.820441 4.690114 3.634630 2.315515 11 C 4.302644 3.725987 2.411963 1.471090 2.613640 12 C 5.387479 4.954387 3.684083 2.603962 3.375221 13 C 6.726215 6.138209 4.782756 3.893099 4.791901 14 O 7.760890 7.255926 5.924605 4.957488 5.700045 15 H 6.879118 6.113151 4.724615 4.084345 5.183765 16 H 5.515651 5.317137 4.197745 2.981441 3.342601 17 H 4.670132 3.830513 2.459388 2.066556 3.383917 18 H 3.396585 2.145590 1.084875 2.146988 3.378824 19 H 2.157796 1.086088 2.146371 3.423768 3.855708 20 H 1.085472 2.162030 3.404086 3.926904 3.393333 6 7 8 9 10 6 C 0.000000 7 H 1.082774 0.000000 8 N 2.345035 2.448381 0.000000 9 O 3.456086 3.641245 1.232349 0.000000 10 O 2.555098 2.128669 1.230006 2.176957 0.000000 11 C 3.866416 4.744115 3.267513 3.069395 4.440002 12 C 4.731308 5.451920 3.517976 2.984675 4.628384 13 C 6.149307 6.889637 4.883335 4.151290 5.998815 14 O 7.075304 7.722287 5.554498 4.703812 6.569791 15 H 6.482174 7.318199 5.495161 4.820437 6.676771 16 H 4.668439 5.224673 3.139634 2.612035 4.084431 17 H 4.491714 5.449929 4.193514 3.970674 5.382270 18 H 3.864827 4.947067 4.720658 5.058287 5.676687 19 H 3.394107 4.306989 5.313912 6.095745 5.870551 20 H 2.148591 2.498740 4.492472 5.583189 4.542057 11 12 13 14 15 11 C 0.000000 12 C 1.346949 0.000000 13 C 2.449615 1.470216 0.000000 14 O 3.571154 2.375114 1.216918 0.000000 15 H 2.631261 2.185573 1.112820 2.029936 0.000000 16 H 2.141940 1.087369 2.182286 2.632836 3.129825 17 H 1.085566 2.090562 2.628310 3.843674 2.330268 18 H 2.547010 3.786461 4.613769 5.786450 4.350850 19 H 4.557500 5.814376 6.893313 8.037672 6.749098 20 H 5.387230 6.464198 7.810257 8.838340 7.955773 16 17 18 19 20 16 H 0.000000 17 H 3.081018 0.000000 18 H 4.488031 2.194941 0.000000 19 H 6.251971 4.477593 2.463016 0.000000 20 H 6.550577 5.725105 4.296437 2.496553 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135942 -0.895528 -0.126518 2 6 0 2.385658 -2.070753 -0.048913 3 6 0 0.999549 -2.011119 0.058019 4 6 0 0.306888 -0.786880 0.115189 5 6 0 1.098506 0.380265 0.034016 6 6 0 2.486552 0.333734 -0.093391 7 1 0 3.033831 1.266084 -0.153464 8 7 0 0.654446 1.784679 0.099820 9 8 0 -0.447777 2.024565 0.596050 10 8 0 1.420968 2.643602 -0.333318 11 6 0 -1.154795 -0.934693 0.190957 12 6 0 -2.208298 -0.227847 -0.261559 13 6 0 -3.583045 -0.641967 0.054840 14 8 0 -4.575484 -0.040468 -0.311430 15 1 0 -3.663923 -1.565345 0.670633 16 1 0 -2.102417 0.653785 -0.889163 17 1 0 -1.351415 -1.838471 0.759269 18 1 0 0.423273 -2.930215 0.069093 19 1 0 2.879076 -3.037591 -0.085659 20 1 0 4.217065 -0.933868 -0.215690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718061 0.5256564 0.3791097 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 720.5305873431 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.84D-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. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.454387524 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19015 -19.18903 -19.14754 -14.58164 -10.27814 Alpha occ. eigenvalues -- -10.27138 -10.25387 -10.23593 -10.23228 -10.23168 Alpha occ. eigenvalues -- -10.22870 -10.22804 -10.21454 -1.23357 -1.05990 Alpha occ. eigenvalues -- -1.04128 -0.90885 -0.83145 -0.82143 -0.77851 Alpha occ. eigenvalues -- -0.71874 -0.66725 -0.63900 -0.60539 -0.57689 Alpha occ. eigenvalues -- -0.56280 -0.54009 -0.52300 -0.51829 -0.49767 Alpha occ. eigenvalues -- -0.48465 -0.46808 -0.46411 -0.42649 -0.41565 Alpha occ. eigenvalues -- -0.40184 -0.40001 -0.39404 -0.38470 -0.32723 Alpha occ. eigenvalues -- -0.31804 -0.31397 -0.30137 -0.28802 -0.26381 Alpha occ. eigenvalues -- -0.25746 Alpha virt. eigenvalues -- -0.10772 -0.07312 -0.02830 -0.00791 0.05883 Alpha virt. eigenvalues -- 0.06661 0.09284 0.12050 0.12455 0.13388 Alpha virt. eigenvalues -- 0.14658 0.15452 0.17294 0.18820 0.21895 Alpha virt. eigenvalues -- 0.25647 0.26717 0.26886 0.28365 0.29921 Alpha virt. eigenvalues -- 0.31094 0.36570 0.37954 0.41193 0.45387 Alpha virt. eigenvalues -- 0.47045 0.49248 0.50154 0.50654 0.52844 Alpha virt. eigenvalues -- 0.52913 0.54788 0.55911 0.56252 0.57138 Alpha virt. eigenvalues -- 0.57803 0.58142 0.59324 0.60644 0.62640 Alpha virt. eigenvalues -- 0.63481 0.65922 0.67746 0.68259 0.70487 Alpha virt. eigenvalues -- 0.71635 0.75417 0.77080 0.79277 0.79452 Alpha virt. eigenvalues -- 0.80907 0.81199 0.82927 0.83299 0.86316 Alpha virt. eigenvalues -- 0.86501 0.87762 0.88435 0.89225 0.90975 Alpha virt. eigenvalues -- 0.93980 0.95123 0.96714 0.98992 0.99315 Alpha virt. eigenvalues -- 1.00556 1.02548 1.04666 1.05697 1.08492 Alpha virt. eigenvalues -- 1.09251 1.10419 1.13121 1.16216 1.16956 Alpha virt. eigenvalues -- 1.19501 1.21118 1.25889 1.26782 1.32218 Alpha virt. eigenvalues -- 1.35163 1.36754 1.38058 1.40527 1.42236 Alpha virt. eigenvalues -- 1.45188 1.46487 1.47711 1.50222 1.51848 Alpha virt. eigenvalues -- 1.55551 1.57483 1.61643 1.63646 1.69287 Alpha virt. eigenvalues -- 1.71028 1.74353 1.77235 1.77566 1.78068 Alpha virt. eigenvalues -- 1.79371 1.81560 1.82745 1.82962 1.85823 Alpha virt. eigenvalues -- 1.89167 1.93088 1.93847 1.95650 1.96701 Alpha virt. eigenvalues -- 1.99529 2.01665 2.03994 2.05032 2.08164 Alpha virt. eigenvalues -- 2.10601 2.10894 2.12851 2.13908 2.19103 Alpha virt. eigenvalues -- 2.20196 2.20996 2.25766 2.27106 2.28735 Alpha virt. eigenvalues -- 2.33026 2.40690 2.42874 2.44361 2.48991 Alpha virt. eigenvalues -- 2.53715 2.58233 2.59086 2.60153 2.61573 Alpha virt. eigenvalues -- 2.62546 2.67768 2.71010 2.71106 2.76267 Alpha virt. eigenvalues -- 2.82447 2.85886 2.87074 2.90305 2.95010 Alpha virt. eigenvalues -- 2.99791 3.02300 3.04510 3.25172 3.39945 Alpha virt. eigenvalues -- 3.71124 3.87428 3.90140 3.93988 4.04785 Alpha virt. eigenvalues -- 4.07412 4.09601 4.13351 4.20470 4.32608 Alpha virt. eigenvalues -- 4.35298 4.44284 4.72926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901508 0.527566 -0.023453 -0.033916 -0.019962 0.486597 2 C 0.527566 4.869332 0.506997 -0.019981 -0.047118 -0.023810 3 C -0.023453 0.506997 5.028552 0.471181 -0.002678 -0.054096 4 C -0.033916 -0.019981 0.471181 4.796445 0.462204 -0.053591 5 C -0.019962 -0.047118 -0.002678 0.462204 5.059190 0.449145 6 C 0.486597 -0.023810 -0.054096 -0.053591 0.449145 5.067946 7 H -0.034246 0.004077 0.000324 0.004202 -0.029470 0.351862 8 N 0.005224 -0.000227 0.004770 -0.046785 0.151760 -0.051777 9 O -0.000064 -0.000010 0.000342 -0.000846 -0.083371 0.006398 10 O 0.001747 -0.000028 -0.000033 0.003724 -0.095325 -0.006937 11 C -0.000253 0.006346 -0.052256 0.354840 -0.057430 0.008798 12 C 0.000020 -0.000236 0.005193 -0.022099 -0.007415 -0.000002 13 C -0.000000 0.000001 -0.000154 0.002994 0.000166 0.000002 14 O -0.000000 -0.000000 0.000000 -0.000079 0.000001 0.000000 15 H -0.000000 -0.000000 -0.000016 0.000391 0.000020 -0.000000 16 H -0.000002 0.000006 0.000069 -0.006098 0.001800 0.000011 17 H 0.000009 0.000503 -0.008961 -0.043337 0.005900 -0.000188 18 H 0.004710 -0.038547 0.361723 -0.048993 0.004678 0.000435 19 H -0.040187 0.361430 -0.038224 0.003935 0.000687 0.004246 20 H 0.362276 -0.040460 0.004521 0.000689 0.003680 -0.037780 7 8 9 10 11 12 1 C -0.034246 0.005224 -0.000064 0.001747 -0.000253 0.000020 2 C 0.004077 -0.000227 -0.000010 -0.000028 0.006346 -0.000236 3 C 0.000324 0.004770 0.000342 -0.000033 -0.052256 0.005193 4 C 0.004202 -0.046785 -0.000846 0.003724 0.354840 -0.022099 5 C -0.029470 0.151760 -0.083371 -0.095325 -0.057430 -0.007415 6 C 0.351862 -0.051777 0.006398 -0.006937 0.008798 -0.000002 7 H 0.498610 -0.015888 0.000315 0.021744 -0.000094 0.000000 8 N -0.015888 6.030754 0.289465 0.287984 -0.012820 0.000872 9 O 0.000315 0.289465 8.263026 -0.095173 -0.002734 0.001083 10 O 0.021744 0.287984 -0.095173 8.265077 -0.000034 0.000001 11 C -0.000094 -0.012820 -0.002734 -0.000034 5.133577 0.451005 12 C 0.000000 0.000872 0.001083 0.000001 0.451005 5.277566 13 C -0.000000 0.000002 0.000104 -0.000000 0.018774 0.317091 14 O 0.000000 -0.000000 0.000000 0.000000 0.003410 -0.055864 15 H 0.000000 0.000000 -0.000004 -0.000000 0.014229 -0.134443 16 H 0.000002 0.000008 0.004561 -0.000111 -0.043290 0.352981 17 H 0.000002 0.000050 -0.000010 0.000000 0.356477 -0.065913 18 H 0.000012 -0.000048 0.000004 0.000001 -0.007072 0.000455 19 H -0.000138 0.000004 -0.000000 0.000000 -0.000171 0.000001 20 H -0.004581 -0.000091 0.000001 0.000003 0.000005 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000000 -0.000002 0.000009 0.004710 2 C 0.000001 -0.000000 -0.000000 0.000006 0.000503 -0.038547 3 C -0.000154 0.000000 -0.000016 0.000069 -0.008961 0.361723 4 C 0.002994 -0.000079 0.000391 -0.006098 -0.043337 -0.048993 5 C 0.000166 0.000001 0.000020 0.001800 0.005900 0.004678 6 C 0.000002 0.000000 -0.000000 0.000011 -0.000188 0.000435 7 H -0.000000 0.000000 0.000000 0.000002 0.000002 0.000012 8 N 0.000002 -0.000000 0.000000 0.000008 0.000050 -0.000048 9 O 0.000104 0.000000 -0.000004 0.004561 -0.000010 0.000004 10 O -0.000000 0.000000 -0.000000 -0.000111 0.000000 0.000001 11 C 0.018774 0.003410 0.014229 -0.043290 0.356477 -0.007072 12 C 0.317091 -0.055864 -0.134443 0.352981 -0.065913 0.000455 13 C 4.579566 0.532501 0.349686 -0.029116 -0.006095 -0.000008 14 O 0.532501 7.980080 -0.054297 0.000917 0.000106 -0.000000 15 H 0.349686 -0.054297 0.704446 0.005173 0.012010 0.000020 16 H -0.029116 0.000917 0.005173 0.540954 0.005242 0.000007 17 H -0.006095 0.000106 0.012010 0.005242 0.587719 0.006978 18 H -0.000008 -0.000000 0.000020 0.000007 0.006978 0.564719 19 H -0.000000 0.000000 0.000000 0.000000 -0.000009 -0.005170 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000165 19 20 1 C -0.040187 0.362276 2 C 0.361430 -0.040460 3 C -0.038224 0.004521 4 C 0.003935 0.000689 5 C 0.000687 0.003680 6 C 0.004246 -0.037780 7 H -0.000138 -0.004581 8 N 0.000004 -0.000091 9 O -0.000000 0.000001 10 O 0.000000 0.000003 11 C -0.000171 0.000005 12 C 0.000001 -0.000000 13 C -0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000009 -0.000000 18 H -0.005170 -0.000165 19 H 0.564347 -0.004842 20 H -0.004842 0.560849 Mulliken charges: 1 1 C -0.137574 2 C -0.105843 3 C -0.203802 4 C 0.175118 5 C 0.203537 6 C -0.147259 7 H 0.203266 8 N 0.356743 9 O -0.383088 10 O -0.382640 11 C -0.171308 12 C -0.120295 13 C 0.234485 14 O -0.406775 15 H 0.102783 16 H 0.166885 17 H 0.149517 18 H 0.156262 19 H 0.154091 20 H 0.155896 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018322 2 C 0.048248 3 C -0.047540 4 C 0.175118 5 C 0.203537 6 C 0.056008 8 N 0.356743 9 O -0.383088 10 O -0.382640 11 C -0.021791 12 C 0.046590 13 C 0.337268 14 O -0.406775 Electronic spatial extent (au): = 2723.5582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8482 Y= -5.0425 Z= 0.3203 Tot= 7.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3716 YY= -73.8215 ZZ= -74.0682 XY= -0.2138 XZ= -1.8699 YZ= -1.2061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6178 YY= 2.9323 ZZ= 2.6855 XY= -0.2138 XZ= -1.8699 YZ= -1.2061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.3353 YYY= -24.5648 ZZZ= -0.1162 XYY= -3.9143 XXY= -14.9539 XXZ= 10.9721 XZZ= -8.8935 YZZ= 10.1611 YYZ= 1.7001 XYZ= 5.8980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.4195 YYYY= -993.1458 ZZZZ= -100.0781 XXXY= 16.9309 XXXZ= -66.0644 YYYX= -31.9484 YYYZ= 1.7376 ZZZX= 4.3442 ZZZY= 0.6456 XXYY= -523.1312 XXZZ= -420.8699 YYZZ= -184.1579 XXYZ= 2.6495 YYXZ= 4.3667 ZZXY= 10.4869 N-N= 7.205305873431D+02 E-N=-2.903499771519D+03 KE= 6.217823797436D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110150 0.000111789 0.000808944 2 6 -0.001573196 0.001492383 0.000044207 3 6 -0.003895546 -0.001639173 -0.006024039 4 6 0.008299949 0.009956405 -0.004721582 5 6 -0.009569387 0.002734546 -0.015111972 6 6 -0.012351873 -0.001592226 0.009035610 7 1 -0.001231183 -0.000193625 0.002330978 8 7 0.017966809 -0.000555351 0.010242274 9 8 -0.002970143 0.000798041 -0.000090510 10 8 0.004974797 -0.000005757 -0.000574310 11 6 0.001386835 -0.010468537 0.000954488 12 6 -0.005483043 0.004544247 -0.007289970 13 6 -0.000607943 0.002031658 0.001574102 14 8 -0.001464367 -0.000667401 0.000028500 15 1 0.000037313 -0.000727740 0.000229497 16 1 0.000783670 -0.003759082 -0.000772924 17 1 0.007235665 -0.000133004 0.008282816 18 1 0.000068180 -0.001638339 0.000748854 19 1 -0.000147365 -0.000008512 0.000027136 20 1 -0.000349022 -0.000280325 0.000277900 ------------------------------------------------------------------- Cartesian Forces: Max 0.017966809 RMS 0.005245773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036955449 RMS 0.006428898 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 --- 0.00707 0.00709 0.01148 0.01160 0.01160 Eigenvalues --- 0.01635 0.01704 0.01982 0.02029 0.02036 Eigenvalues --- 0.02090 0.02131 0.02162 0.02176 0.02180 Eigenvalues --- 0.02191 0.02791 0.15992 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22485 0.24463 Eigenvalues --- 0.24961 0.24992 0.25000 0.25000 0.32303 Eigenvalues --- 0.35118 0.35217 0.35269 0.35330 0.35341 Eigenvalues --- 0.35412 0.35610 0.35661 0.35714 0.41113 Eigenvalues --- 0.41727 0.44734 0.45648 0.46717 0.46948 Eigenvalues --- 0.55676 0.90114 0.91084 0.96762 RFO step: Lambda=-1.56018972D-02 EMin= 7.07417813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13866006 RMS(Int)= 0.00606009 Iteration 2 RMS(Cart)= 0.01200447 RMS(Int)= 0.00034564 Iteration 3 RMS(Cart)= 0.00007119 RMS(Int)= 0.00034420 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.00233 0.00000 -0.00499 -0.00501 2.63391 R2 2.62793 0.00146 0.00000 0.00324 0.00322 2.63116 R3 2.05125 0.00016 0.00000 0.00043 0.00043 2.05167 R4 2.62957 -0.00051 0.00000 -0.00141 -0.00142 2.62815 R5 2.05241 0.00014 0.00000 0.00038 0.00038 2.05279 R6 2.66030 0.00273 0.00000 0.00565 0.00567 2.66597 R7 2.05012 0.00067 0.00000 0.00182 0.00182 2.05194 R8 2.66945 -0.00443 0.00000 -0.00969 -0.00966 2.65979 R9 2.77996 0.00309 0.00000 0.00833 0.00833 2.78828 R10 2.63552 0.00851 0.00000 0.01806 0.01807 2.65359 R11 2.78624 0.00926 0.00000 0.02518 0.02518 2.81142 R12 2.04615 -0.00238 0.00000 -0.00638 -0.00638 2.03976 R13 2.32880 -0.00291 0.00000 -0.00317 -0.00317 2.32563 R14 2.32437 -0.00029 0.00000 -0.00031 -0.00031 2.32406 R15 2.54536 -0.00540 0.00000 -0.00944 -0.00944 2.53592 R16 2.05142 0.00498 0.00000 0.01350 0.01350 2.06492 R17 2.77830 -0.00002 0.00000 -0.00006 -0.00006 2.77824 R18 2.05483 -0.00124 0.00000 -0.00338 -0.00338 2.05145 R19 2.29964 -0.00161 0.00000 -0.00163 -0.00163 2.29801 R20 2.10293 0.00055 0.00000 0.00163 0.00163 2.10455 A1 2.08483 -0.00030 0.00000 -0.00117 -0.00124 2.08360 A2 2.10594 -0.00028 0.00000 -0.00183 -0.00182 2.10412 A3 2.09241 0.00058 0.00000 0.00303 0.00304 2.09545 A4 2.09832 -0.00165 0.00000 -0.00816 -0.00825 2.09007 A5 2.09810 0.00078 0.00000 0.00394 0.00390 2.10200 A6 2.08667 0.00088 0.00000 0.00447 0.00444 2.09111 A7 2.13000 0.00272 0.00000 0.01006 0.01005 2.14005 A8 2.08703 -0.00126 0.00000 -0.00430 -0.00433 2.08270 A9 2.06572 -0.00145 0.00000 -0.00543 -0.00546 2.06026 A10 2.02690 0.00135 0.00000 0.00488 0.00486 2.03176 A11 1.98624 0.00983 0.00000 0.03760 0.03752 2.02376 A12 2.26893 -0.01116 0.00000 -0.04159 -0.04167 2.22726 A13 2.13580 -0.00470 0.00000 -0.01719 -0.01724 2.11856 A14 2.23402 -0.03228 0.00000 -0.12204 -0.12206 2.11196 A15 1.91305 0.03696 0.00000 0.13872 0.13856 2.05161 A16 2.09027 0.00259 0.00000 0.01206 0.01204 2.10231 A17 2.12210 -0.00246 0.00000 -0.01266 -0.01266 2.10945 A18 2.07075 -0.00012 0.00000 0.00064 0.00065 2.07140 A19 2.06322 -0.00533 0.00000 -0.01987 -0.02025 2.04297 A20 2.05076 0.00834 0.00000 0.03162 0.03124 2.08200 A21 2.16911 -0.00300 0.00000 -0.01109 -0.01147 2.15764 A22 2.35619 -0.01585 0.00000 -0.06724 -0.06747 2.28873 A23 1.86563 0.01797 0.00000 0.09091 0.09067 1.95630 A24 2.06135 -0.00212 0.00000 -0.02349 -0.02369 2.03765 A25 2.10742 -0.00364 0.00000 -0.01539 -0.01541 2.09201 A26 2.14508 0.00178 0.00000 0.00756 0.00754 2.15261 A27 2.03045 0.00187 0.00000 0.00807 0.00805 2.03851 A28 2.16347 0.00007 0.00000 0.00028 0.00022 2.16369 A29 2.00509 0.00004 0.00000 0.00026 0.00019 2.00528 A30 2.11462 -0.00011 0.00000 -0.00060 -0.00066 2.11396 D1 0.00218 -0.00020 0.00000 -0.00685 -0.00675 -0.00457 D2 3.12877 0.00045 0.00000 0.01242 0.01262 3.14140 D3 -3.13558 -0.00060 0.00000 -0.01634 -0.01653 3.13108 D4 -0.00899 0.00004 0.00000 0.00293 0.00284 -0.00614 D5 0.01440 -0.00046 0.00000 -0.01178 -0.01213 0.00227 D6 -3.13908 -0.00039 0.00000 -0.00702 -0.00757 3.13654 D7 -3.13100 -0.00006 0.00000 -0.00237 -0.00241 -3.13341 D8 -0.00129 0.00001 0.00000 0.00239 0.00215 0.00086 D9 -0.01942 0.00072 0.00000 0.02057 0.02083 0.00141 D10 3.09001 0.00105 0.00000 0.03268 0.03276 3.12277 D11 3.13708 0.00008 0.00000 0.00143 0.00158 3.13866 D12 -0.03668 0.00041 0.00000 0.01354 0.01351 -0.02317 D13 0.01876 -0.00053 0.00000 -0.01446 -0.01483 0.00393 D14 3.11467 -0.00038 0.00000 0.00246 0.00250 3.11717 D15 -3.09105 -0.00086 0.00000 -0.02644 -0.02662 -3.11767 D16 0.00487 -0.00071 0.00000 -0.00952 -0.00930 -0.00443 D17 -0.00170 -0.00014 0.00000 -0.00469 -0.00454 -0.00624 D18 -3.11333 0.00022 0.00000 0.01750 0.01591 -3.09742 D19 -3.08873 -0.00106 0.00000 -0.02773 -0.02692 -3.11565 D20 0.08283 -0.00070 0.00000 -0.00553 -0.00647 0.07636 D21 -2.56445 -0.00150 0.00000 -0.05960 -0.05895 -2.62340 D22 0.58288 -0.00294 0.00000 -0.10028 -0.10057 0.48231 D23 0.52360 -0.00080 0.00000 -0.03776 -0.03747 0.48613 D24 -2.61225 -0.00224 0.00000 -0.07844 -0.07909 -2.69134 D25 -0.01474 0.00066 0.00000 0.01788 0.01805 0.00331 D26 3.13839 0.00061 0.00000 0.01335 0.01368 -3.13111 D27 3.10179 -0.00061 0.00000 -0.00431 -0.00562 3.09617 D28 -0.02827 -0.00066 0.00000 -0.00884 -0.00998 -0.03825 D29 0.34021 -0.00036 0.00000 -0.00974 -0.00981 0.33039 D30 -2.81554 0.00076 0.00000 0.03956 0.03947 -2.77607 D31 -2.77452 0.00040 0.00000 0.01178 0.01186 -2.76266 D32 0.35292 0.00152 0.00000 0.06107 0.06115 0.41406 D33 -3.09213 -0.00316 0.00000 -0.07509 -0.07463 3.11642 D34 0.07360 -0.00360 0.00000 -0.08754 -0.08708 -0.01349 D35 0.04323 -0.00155 0.00000 -0.03071 -0.03117 0.01206 D36 -3.07422 -0.00199 0.00000 -0.04316 -0.04362 -3.11784 D37 3.12821 -0.00028 0.00000 -0.00856 -0.00855 3.11965 D38 -0.01054 0.00029 0.00000 0.01255 0.01256 0.00202 D39 -0.03600 0.00013 0.00000 0.00313 0.00312 -0.03288 D40 3.10844 0.00071 0.00000 0.02424 0.02423 3.13267 Item Value Threshold Converged? Maximum Force 0.036955 0.000450 NO RMS Force 0.006429 0.000300 NO Maximum Displacement 0.653453 0.001800 NO RMS Displacement 0.146085 0.001200 NO Predicted change in Energy=-8.610298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038113 0.020508 -0.006746 2 6 0 -0.057365 -0.007691 1.386642 3 6 0 1.140358 -0.033648 2.093033 4 6 0 2.399094 -0.031150 1.455975 5 6 0 2.388613 0.004273 0.048960 6 6 0 1.184447 0.027814 -0.673023 7 1 0 1.227232 0.044811 -1.751437 8 7 0 3.656104 -0.046128 -0.728403 9 8 0 4.653330 -0.471560 -0.146083 10 8 0 3.668092 0.366001 -1.887072 11 6 0 3.574323 -0.028507 2.348119 12 6 0 4.807291 0.474655 2.182430 13 6 0 5.795292 0.362624 3.265360 14 8 0 6.937905 0.771508 3.187672 15 1 0 5.430483 -0.155854 4.180991 16 1 0 5.127805 0.982555 1.278109 17 1 0 3.360205 -0.498385 3.311124 18 1 0 1.117621 -0.037717 3.178627 19 1 0 -1.001461 -0.013612 1.923926 20 1 0 -0.965317 0.031135 -0.571475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393807 0.000000 3 C 2.408485 1.390755 0.000000 4 C 2.842921 2.457549 1.410769 0.000000 5 C 2.427420 2.787893 2.395374 1.407499 0.000000 6 C 1.392348 2.405323 2.767090 2.451831 1.404219 7 H 2.155374 3.391237 3.846252 3.415629 2.142867 8 N 3.764633 4.273727 3.780164 2.520278 1.487738 9 O 4.719235 4.975447 4.188841 2.800381 2.322370 10 O 4.170245 4.973518 4.731850 3.597784 2.348646 11 C 4.312480 3.756863 2.447301 1.475497 2.587105 12 C 5.336355 4.952859 3.703075 2.565733 3.259287 13 C 6.697188 6.157946 4.816617 3.868215 4.698840 14 O 7.709288 7.265305 5.954668 4.923803 5.579983 15 H 6.890122 6.160098 4.772806 4.078061 5.133448 16 H 5.409537 5.279995 4.194819 2.916349 3.157691 17 H 4.777664 3.952745 2.574383 2.140939 3.440692 18 H 3.389058 2.143059 1.085840 2.147033 3.378165 19 H 2.157939 1.086290 2.148578 3.432647 3.874070 20 H 1.085697 2.158728 3.396714 3.928574 3.410939 6 7 8 9 10 6 C 0.000000 7 H 1.079396 0.000000 8 N 2.473382 2.637098 0.000000 9 O 3.544036 3.818632 1.230670 0.000000 10 O 2.785099 2.465635 1.229841 2.168697 0.000000 11 C 3.852528 4.724465 3.077659 2.753471 4.254560 12 C 4.634466 5.336375 3.173231 2.518135 4.227343 13 C 6.073125 6.792380 4.548994 3.692951 5.574276 14 O 6.968524 7.585161 5.174397 4.228289 6.050549 15 H 6.451666 7.273327 5.221360 4.407630 6.340327 16 H 4.502057 5.027124 2.692616 2.089953 3.539672 17 H 4.569927 5.520340 4.075520 3.691229 5.278561 18 H 3.852787 4.931973 4.659276 4.872696 5.685878 19 H 3.394710 4.298695 5.359927 6.039149 6.039250 20 H 2.152164 2.489933 4.624730 5.657107 4.828189 11 12 13 14 15 11 C 0.000000 12 C 1.341953 0.000000 13 C 2.434547 1.470181 0.000000 14 O 3.557887 2.374478 1.216054 0.000000 15 H 2.611698 2.186356 1.113681 2.029533 0.000000 16 H 2.140204 1.085582 2.186097 2.639590 3.132780 17 H 1.092707 2.077213 2.583230 3.798395 2.271573 18 H 2.593302 3.855983 4.695573 5.876278 4.429387 19 H 4.595428 5.834967 6.938073 8.077562 6.817952 20 H 5.397769 6.411217 7.780554 8.782952 7.970392 16 17 18 19 20 16 H 0.000000 17 H 3.074206 0.000000 18 H 4.553515 2.293241 0.000000 19 H 6.243183 4.602549 2.462796 0.000000 20 H 6.438345 5.836531 4.290295 2.496064 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.268989 -0.592608 -0.148299 2 6 0 2.653598 -1.841011 -0.074267 3 6 0 1.271036 -1.922512 0.052541 4 6 0 0.444048 -0.780968 0.109436 5 6 0 1.091502 0.465975 0.025827 6 6 0 2.487058 0.558407 -0.099513 7 1 0 2.938948 1.537347 -0.150203 8 7 0 0.324482 1.736377 0.131297 9 8 0 -0.794649 1.673999 0.639435 10 8 0 0.811536 2.772361 -0.318175 11 6 0 -1.005221 -1.038018 0.212559 12 6 0 -2.060375 -0.327967 -0.215594 13 6 0 -3.422060 -0.840160 -0.003685 14 8 0 -4.430262 -0.249589 -0.340642 15 1 0 -3.477643 -1.820955 0.520944 16 1 0 -1.969868 0.622548 -0.732139 17 1 0 -1.219622 -1.992185 0.700009 18 1 0 0.797148 -2.898694 0.091868 19 1 0 3.247082 -2.750111 -0.110893 20 1 0 4.348117 -0.513597 -0.237630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3437819 0.5419433 0.3942462 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 727.6547752825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.79D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998661 -0.011559 0.001454 -0.050394 Ang= -5.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.454223069 A.U. after 16 cycles NFock= 16 Conv=0.23D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159123 0.000072770 -0.001221832 2 6 0.000639841 -0.000055324 0.000818841 3 6 0.001271795 -0.000399767 -0.000218440 4 6 0.003728804 0.002355160 0.004244019 5 6 -0.005813970 -0.001319891 -0.007895782 6 6 0.008394047 0.000494152 0.002129349 7 1 0.001222125 0.000250464 -0.003272626 8 7 0.004445551 0.002436213 0.002389960 9 8 -0.004900324 -0.008820628 -0.014712099 10 8 -0.009592221 -0.000538323 0.000700871 11 6 -0.004790547 -0.004249556 0.005512581 12 6 0.000749204 0.008916268 0.004981266 13 6 -0.000049761 -0.001057272 -0.000905122 14 8 0.000297036 0.001017719 0.001035218 15 1 -0.000095009 -0.000053731 0.000508888 16 1 0.001795449 -0.000247290 0.005636442 17 1 0.000463072 0.001794371 0.000430089 18 1 0.000292239 -0.000721400 0.000405356 19 1 0.000224077 0.000075325 -0.000042101 20 1 0.000559471 0.000050740 -0.000524878 ------------------------------------------------------------------- Cartesian Forces: Max 0.014712099 RMS 0.003855382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043842345 RMS 0.010624398 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 2 1 DE= 1.64D-04 DEPred=-8.61D-03 R=-1.91D-02 Trust test=-1.91D-02 RLast= 3.22D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00734 0.01159 0.01162 0.01259 Eigenvalues --- 0.01631 0.01723 0.01876 0.02001 0.02033 Eigenvalues --- 0.02100 0.02153 0.02163 0.02176 0.02180 Eigenvalues --- 0.02191 0.02841 0.14909 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.20960 Eigenvalues --- 0.22000 0.22001 0.22093 0.22354 0.23865 Eigenvalues --- 0.24467 0.24997 0.25000 0.32301 0.34790 Eigenvalues --- 0.35085 0.35269 0.35301 0.35341 0.35386 Eigenvalues --- 0.35417 0.35647 0.35714 0.39580 0.41674 Eigenvalues --- 0.44104 0.45633 0.46633 0.46927 0.55468 Eigenvalues --- 0.74880 0.90753 0.91111 0.96768 RFO step: Lambda=-1.21861040D-02 EMin= 6.69171479D-03 Quartic linear search produced a step of -0.48351. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.12565687 RMS(Int)= 0.01550349 Iteration 2 RMS(Cart)= 0.02259498 RMS(Int)= 0.00239807 Iteration 3 RMS(Cart)= 0.00092375 RMS(Int)= 0.00221086 Iteration 4 RMS(Cart)= 0.00000596 RMS(Int)= 0.00221086 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00221086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00308 0.00242 -0.00769 -0.00525 2.62867 R2 2.63116 -0.00466 -0.00156 -0.00116 -0.00266 2.62849 R3 2.05167 -0.00020 -0.00021 0.00018 -0.00003 2.05164 R4 2.62815 -0.00186 0.00069 -0.00295 -0.00230 2.62585 R5 2.05279 -0.00022 -0.00018 0.00013 -0.00006 2.05273 R6 2.66597 0.00052 -0.00274 0.00606 0.00327 2.66923 R7 2.05194 0.00040 -0.00088 0.00210 0.00122 2.05316 R8 2.65979 0.02530 0.00467 0.01344 0.01809 2.67788 R9 2.78828 0.00911 -0.00403 0.01716 0.01313 2.80142 R10 2.65359 -0.00747 -0.00874 0.01070 0.00200 2.65559 R11 2.81142 -0.00225 -0.01217 0.02085 0.00867 2.82009 R12 2.03976 0.00332 0.00309 -0.00243 0.00066 2.04042 R13 2.32563 -0.00788 0.00153 -0.00617 -0.00464 2.32099 R14 2.32406 -0.00093 0.00015 -0.00067 -0.00052 2.32355 R15 2.53592 0.00430 0.00456 -0.00569 -0.00113 2.53479 R16 2.06492 -0.00048 -0.00653 0.01194 0.00541 2.07033 R17 2.77824 0.00058 0.00003 0.00054 0.00057 2.77881 R18 2.05145 -0.00428 0.00163 -0.00763 -0.00600 2.04545 R19 2.29801 0.00056 0.00079 -0.00125 -0.00046 2.29754 R20 2.10455 0.00047 -0.00079 0.00205 0.00126 2.10581 A1 2.08360 -0.00068 0.00060 -0.00473 -0.00417 2.07943 A2 2.10412 0.00110 0.00088 0.00166 0.00249 2.10661 A3 2.09545 -0.00042 -0.00147 0.00294 0.00142 2.09687 A4 2.09007 0.00049 0.00399 -0.00888 -0.00496 2.08511 A5 2.10200 -0.00017 -0.00189 0.00432 0.00250 2.10450 A6 2.09111 -0.00032 -0.00215 0.00451 0.00243 2.09354 A7 2.14005 0.00662 -0.00486 0.02065 0.01564 2.15569 A8 2.08270 -0.00303 0.00209 -0.00917 -0.00700 2.07570 A9 2.06026 -0.00361 0.00264 -0.01152 -0.00880 2.05146 A10 2.03176 -0.01063 -0.00235 -0.00937 -0.01186 2.01990 A11 2.02376 -0.03277 -0.01814 -0.01398 -0.03202 1.99174 A12 2.22726 0.04336 0.02015 0.02341 0.04365 2.27091 A13 2.11856 -0.00150 0.00833 -0.01748 -0.00937 2.10919 A14 2.11196 0.04384 0.05902 -0.05105 0.00776 2.11972 A15 2.05161 -0.04240 -0.06700 0.06645 -0.00064 2.05097 A16 2.10231 0.00572 -0.00582 0.02001 0.01417 2.11648 A17 2.10945 -0.00176 0.00612 -0.01398 -0.00790 2.10155 A18 2.07140 -0.00396 -0.00032 -0.00610 -0.00647 2.06494 A19 2.04297 0.02022 0.00979 0.01332 0.01137 2.05435 A20 2.08200 -0.02058 -0.01510 0.00181 -0.02503 2.05697 A21 2.15764 0.00091 0.00555 -0.00671 -0.01329 2.14435 A22 2.28873 0.01975 0.03262 -0.03154 -0.00034 2.28839 A23 1.95630 -0.00893 -0.04384 0.07121 0.02588 1.98218 A24 2.03765 -0.01099 0.01146 -0.04329 -0.03319 2.00446 A25 2.09201 -0.00405 0.00745 -0.02123 -0.01377 2.07823 A26 2.15261 0.00597 -0.00364 0.01915 0.01551 2.16813 A27 2.03851 -0.00193 -0.00389 0.00208 -0.00181 2.03670 A28 2.16369 0.00098 -0.00011 0.00183 0.00176 2.16544 A29 2.00528 -0.00034 -0.00009 -0.00030 -0.00036 2.00492 A30 2.11396 -0.00061 0.00032 -0.00171 -0.00136 2.11260 D1 -0.00457 0.00128 0.00326 0.00774 0.01108 0.00652 D2 3.14140 0.00049 -0.00610 0.02230 0.01621 -3.12558 D3 3.13108 0.00048 0.00799 -0.01627 -0.00813 3.12295 D4 -0.00614 -0.00031 -0.00138 -0.00171 -0.00300 -0.00914 D5 0.00227 -0.00005 0.00586 -0.01835 -0.01230 -0.01003 D6 3.13654 -0.00141 0.00366 -0.03138 -0.02750 3.10904 D7 -3.13341 0.00073 0.00116 0.00553 0.00680 -3.12661 D8 0.00086 -0.00063 -0.00104 -0.00749 -0.00840 -0.00754 D9 0.00141 -0.00002 -0.01007 0.02649 0.01639 0.01780 D10 3.12277 -0.00123 -0.01584 0.02396 0.00811 3.13088 D11 3.13866 0.00076 -0.00077 0.01202 0.01130 -3.13323 D12 -0.02317 -0.00045 -0.00653 0.00949 0.00302 -0.02015 D13 0.00393 -0.00242 0.00717 -0.04756 -0.04035 -0.03642 D14 3.11717 -0.00301 -0.00121 -0.04506 -0.04622 3.07095 D15 -3.11767 -0.00123 0.01287 -0.04508 -0.03219 3.13332 D16 -0.00443 -0.00182 0.00450 -0.04259 -0.03806 -0.04249 D17 -0.00624 0.00367 0.00220 0.03629 0.03823 0.03199 D18 -3.09742 0.00621 -0.00769 0.08428 0.07722 -3.02020 D19 -3.11565 0.00593 0.01302 0.03426 0.04689 -3.06876 D20 0.07636 0.00847 0.00313 0.08225 0.08588 0.16223 D21 -2.62340 0.00975 0.02850 0.05786 0.08680 -2.53660 D22 0.48231 0.00337 0.04863 -0.07181 -0.02366 0.45865 D23 0.48613 0.00784 0.01812 0.05995 0.07854 0.56468 D24 -2.69134 0.00146 0.03824 -0.06972 -0.03191 -2.72325 D25 0.00331 -0.00251 -0.00873 -0.00455 -0.01354 -0.01023 D26 -3.13111 -0.00119 -0.00662 0.00824 0.00136 -3.12976 D27 3.09617 -0.00261 0.00272 -0.05413 -0.05079 3.04538 D28 -0.03825 -0.00128 0.00483 -0.04134 -0.03589 -0.07414 D29 0.33039 0.01344 0.00474 0.25842 0.26177 0.59216 D30 -2.77607 -0.00327 -0.01908 0.00187 -0.01589 -2.79195 D31 -2.76266 0.01486 -0.00574 0.30682 0.29977 -2.46290 D32 0.41406 -0.00185 -0.02956 0.05028 0.02211 0.43617 D33 3.11642 -0.00354 0.03608 -0.13287 -0.09627 3.02015 D34 -0.01349 -0.00220 0.04211 -0.13302 -0.09037 -0.10386 D35 0.01206 0.00300 0.01507 -0.00020 0.01432 0.02638 D36 -3.11784 0.00434 0.02109 -0.00036 0.02022 -3.09763 D37 3.11965 0.00174 0.00414 0.01437 0.01849 3.13814 D38 0.00202 0.00043 -0.00607 0.02287 0.01678 0.01880 D39 -0.03288 0.00054 -0.00151 0.01464 0.01315 -0.01973 D40 3.13267 -0.00077 -0.01172 0.02315 0.01145 -3.13906 Item Value Threshold Converged? Maximum Force 0.043842 0.000450 NO RMS Force 0.010624 0.000300 NO Maximum Displacement 0.727619 0.001800 NO RMS Displacement 0.141056 0.001200 NO Predicted change in Energy=-1.096849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031656 0.092074 0.019263 2 6 0 -0.013578 -0.003263 1.406904 3 6 0 1.204335 -0.088344 2.070428 4 6 0 2.454133 -0.063229 1.412761 5 6 0 2.403773 0.010110 -0.001515 6 6 0 1.173372 0.092215 -0.675442 7 1 0 1.182271 0.135037 -1.754299 8 7 0 3.637902 -0.110120 -0.831885 9 8 0 4.526387 -0.856600 -0.429543 10 8 0 3.601552 0.324799 -1.981389 11 6 0 3.620442 -0.072327 2.327795 12 6 0 4.822298 0.515344 2.230741 13 6 0 5.741285 0.456230 3.377167 14 8 0 6.850821 0.953243 3.387027 15 1 0 5.356551 -0.108077 4.257683 16 1 0 5.167598 1.054591 1.358051 17 1 0 3.413335 -0.539496 3.296885 18 1 0 1.208596 -0.152321 3.155019 19 1 0 -0.941261 -0.020443 1.971764 20 1 0 -0.972217 0.142207 -0.520680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391030 0.000000 3 C 2.401563 1.389538 0.000000 4 C 2.853963 2.468446 1.412498 0.000000 5 C 2.436896 2.797750 2.396099 1.417071 0.000000 6 C 1.390938 2.398777 2.751974 2.454608 1.405277 7 H 2.149647 3.382659 3.831308 3.418656 2.140076 8 N 3.772399 4.284495 3.787630 2.538098 1.492328 9 O 4.677303 4.971116 4.228013 2.884052 2.332355 10 O 4.154151 4.965613 4.725945 3.603802 2.335295 11 C 4.323675 3.749521 2.429829 1.482446 2.629214 12 C 5.350763 4.932885 3.671484 2.571390 3.329789 13 C 6.688422 6.100125 4.752688 3.864466 4.770064 14 O 7.710508 7.208034 5.890767 4.925627 5.669916 15 H 6.858356 6.080807 4.693119 4.064434 5.183979 16 H 5.454451 5.288291 4.185837 2.935201 3.252397 17 H 4.796838 3.950102 2.566596 2.167215 3.492954 18 H 3.380965 2.138185 1.086485 2.143540 3.379133 19 H 2.156920 1.086259 2.148937 3.441369 3.883815 20 H 1.085683 2.157714 3.391810 3.939578 3.418229 6 7 8 9 10 6 C 0.000000 7 H 1.079743 0.000000 8 N 2.477765 2.634592 0.000000 9 O 3.493339 3.731144 1.228217 0.000000 10 O 2.766885 2.437315 1.229567 2.158530 0.000000 11 C 3.877455 4.759324 3.159954 3.006448 4.327486 12 C 4.683972 5.410635 3.342705 3.007807 4.389598 13 C 6.117350 6.871661 4.739314 4.206013 5.771470 14 O 7.034091 7.696438 5.408586 4.821278 6.306551 15 H 6.471076 7.323090 5.371914 4.818666 6.495647 16 H 4.584222 5.139565 2.914162 2.694307 3.759914 17 H 4.603897 5.563012 4.157106 3.902012 5.351879 18 H 3.838420 4.917791 4.668909 4.934858 5.686525 19 H 3.389995 4.291515 5.370031 6.029976 6.031896 20 H 2.151745 2.482677 4.627496 5.589326 4.804828 11 12 13 14 15 11 C 0.000000 12 C 1.341355 0.000000 13 C 2.424568 1.470485 0.000000 14 O 3.550931 2.375638 1.215808 0.000000 15 H 2.596116 2.186910 1.114348 2.029109 0.000000 16 H 2.145702 1.082408 2.182656 2.638230 3.129755 17 H 1.095571 2.057797 2.533233 3.748694 2.210281 18 H 2.551020 3.789315 4.578750 5.754198 4.292244 19 H 4.575871 5.794200 6.845350 7.979197 6.700414 20 H 5.408545 6.425415 7.769359 8.782248 7.934022 16 17 18 19 20 16 H 0.000000 17 H 3.062291 0.000000 18 H 4.512142 2.242968 0.000000 19 H 6.233017 4.581253 2.457514 0.000000 20 H 6.485322 5.854194 4.284094 2.497937 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171004 -0.857349 -0.242659 2 6 0 2.447860 -2.028089 -0.039202 3 6 0 1.075092 -1.957040 0.163960 4 6 0 0.347306 -0.746492 0.156776 5 6 0 1.113622 0.430997 -0.028623 6 6 0 2.502658 0.362434 -0.230317 7 1 0 3.048058 1.285781 -0.356076 8 7 0 0.500995 1.786187 0.094631 9 8 0 -0.398549 1.933483 0.917821 10 8 0 1.087179 2.731490 -0.429416 11 6 0 -1.117908 -0.919713 0.300954 12 6 0 -2.143243 -0.233528 -0.225425 13 6 0 -3.512750 -0.730978 -0.027135 14 8 0 -4.506674 -0.180632 -0.460061 15 1 0 -3.590022 -1.661104 0.581687 16 1 0 -2.034218 0.670342 -0.810864 17 1 0 -1.400726 -1.836607 0.829722 18 1 0 0.517368 -2.877633 0.311948 19 1 0 2.948367 -2.992120 -0.029381 20 1 0 4.246716 -0.888155 -0.386187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388999 0.5335250 0.3875933 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 720.5357194302 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.83D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999863 -0.002124 -0.001842 -0.016297 Ang= -1.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 0.012157 -0.003571 0.034036 Ang= 4.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.456831217 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001036582 -0.000752437 -0.000499075 2 6 0.000120655 -0.000463822 0.000979815 3 6 0.002532490 0.000462767 0.002843424 4 6 -0.000812988 -0.001375237 0.003005802 5 6 -0.000207594 0.004740360 0.008203145 6 6 0.011644892 0.000700026 -0.002268451 7 1 0.001323200 0.000662406 -0.003018281 8 7 -0.014012013 -0.025940282 -0.015047302 9 8 0.004327818 0.006647577 0.011754215 10 8 -0.002909684 0.013738842 0.002742197 11 6 -0.006094796 0.000115243 -0.000278268 12 6 0.000833463 0.001208619 -0.001511625 13 6 0.003351489 -0.001843785 -0.001850306 14 8 -0.000324963 0.001038428 0.001064889 15 1 -0.000484858 0.000653749 0.000101036 16 1 0.000893700 0.000377716 -0.002022895 17 1 -0.002252830 -0.000177534 -0.003665925 18 1 -0.000115548 -0.000161094 0.000091752 19 1 0.000400462 0.000043879 0.000151143 20 1 0.000750523 0.000324578 -0.000775289 ------------------------------------------------------------------- Cartesian Forces: Max 0.025940282 RMS 0.005569275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012475409 RMS 0.004258523 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 1 3 DE= -2.44D-03 DEPred=-1.10D-02 R= 2.23D-01 Trust test= 2.23D-01 RLast= 6.03D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.01145 0.01161 0.01217 0.01368 Eigenvalues --- 0.01693 0.01719 0.02005 0.02039 0.02096 Eigenvalues --- 0.02146 0.02163 0.02177 0.02180 0.02191 Eigenvalues --- 0.02771 0.05338 0.14754 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16009 0.16066 0.20768 Eigenvalues --- 0.21999 0.22008 0.22085 0.23009 0.24024 Eigenvalues --- 0.24503 0.24997 0.28020 0.32300 0.35039 Eigenvalues --- 0.35268 0.35289 0.35340 0.35342 0.35406 Eigenvalues --- 0.35566 0.35708 0.36752 0.39755 0.41953 Eigenvalues --- 0.45252 0.45760 0.46901 0.47859 0.55919 Eigenvalues --- 0.64338 0.90115 0.91183 0.96765 RFO step: Lambda=-4.65212325D-03 EMin= 5.73759618D-03 Quartic linear search produced a step of -0.41598. Iteration 1 RMS(Cart)= 0.04924594 RMS(Int)= 0.00893682 Iteration 2 RMS(Cart)= 0.01122919 RMS(Int)= 0.00334878 Iteration 3 RMS(Cart)= 0.00028493 RMS(Int)= 0.00333694 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00333694 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00333694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62867 0.00482 0.00427 -0.00270 0.00159 2.63025 R2 2.62849 0.00007 -0.00023 -0.00135 -0.00161 2.62688 R3 2.05164 -0.00025 -0.00017 -0.00013 -0.00029 2.05135 R4 2.62585 0.00144 0.00155 -0.00121 0.00040 2.62625 R5 2.05273 -0.00026 -0.00013 -0.00018 -0.00032 2.05241 R6 2.66923 -0.00279 -0.00372 0.00293 -0.00074 2.66850 R7 2.05316 0.00010 -0.00127 0.00189 0.00063 2.05379 R8 2.67788 -0.00598 -0.00350 0.00847 0.00492 2.68280 R9 2.80142 -0.00826 -0.00893 0.00723 -0.00170 2.79972 R10 2.65559 -0.01219 -0.00835 -0.00129 -0.00969 2.64590 R11 2.82009 -0.00966 -0.01408 0.00740 -0.00668 2.81341 R12 2.04042 0.00305 0.00238 0.00139 0.00377 2.04419 R13 2.32099 0.00294 0.00325 -0.00439 -0.00115 2.31985 R14 2.32355 0.00238 0.00034 0.00032 0.00067 2.32421 R15 2.53479 0.00476 0.00440 -0.00146 0.00294 2.53773 R16 2.07033 -0.00274 -0.00786 0.00713 -0.00074 2.06959 R17 2.77881 0.00106 -0.00021 0.00156 0.00135 2.78017 R18 2.04545 0.00210 0.00390 -0.00476 -0.00086 2.04459 R19 2.29754 0.00014 0.00087 -0.00099 -0.00012 2.29743 R20 2.10581 -0.00008 -0.00120 0.00167 0.00047 2.10628 A1 2.07943 0.00070 0.00225 -0.00235 -0.00006 2.07937 A2 2.10661 0.00075 -0.00028 0.00313 0.00291 2.10952 A3 2.09687 -0.00144 -0.00186 -0.00106 -0.00286 2.09401 A4 2.08511 0.00039 0.00550 -0.00510 0.00050 2.08561 A5 2.10450 0.00015 -0.00266 0.00324 0.00055 2.10505 A6 2.09354 -0.00053 -0.00286 0.00186 -0.00102 2.09252 A7 2.15569 -0.00538 -0.01069 0.01058 0.00002 2.15570 A8 2.07570 0.00257 0.00471 -0.00458 0.00007 2.07578 A9 2.05146 0.00281 0.00593 -0.00613 -0.00027 2.05119 A10 2.01990 0.00154 0.00291 -0.00826 -0.00543 2.01447 A11 1.99174 0.00816 -0.00229 -0.00621 -0.00849 1.98324 A12 2.27091 -0.00972 -0.00082 0.01392 0.01300 2.28391 A13 2.10919 0.00762 0.01107 -0.00514 0.00601 2.11521 A14 2.11972 0.00185 0.04755 -0.03034 0.01735 2.13707 A15 2.05097 -0.00940 -0.05737 0.03392 -0.02302 2.02795 A16 2.11648 -0.00487 -0.01090 0.00903 -0.00197 2.11451 A17 2.10155 0.00374 0.00855 -0.00463 0.00398 2.10553 A18 2.06494 0.00113 0.00242 -0.00468 -0.00223 2.06270 A19 2.05435 -0.00158 0.00369 0.02857 0.01435 2.06870 A20 2.05697 -0.00500 -0.00258 0.00665 -0.01385 2.04313 A21 2.14435 0.01154 0.01030 0.02740 0.01963 2.16398 A22 2.28839 -0.00561 0.02820 -0.03205 -0.00263 2.28576 A23 1.98218 -0.00054 -0.04848 0.04994 0.00286 1.98504 A24 2.00446 0.00627 0.02366 -0.02789 -0.00320 2.00126 A25 2.07823 0.00248 0.01214 -0.01429 -0.00215 2.07609 A26 2.16813 -0.00133 -0.00959 0.01511 0.00552 2.17365 A27 2.03670 -0.00114 -0.00260 -0.00080 -0.00340 2.03330 A28 2.16544 0.00112 -0.00082 0.00375 0.00242 2.16787 A29 2.00492 -0.00079 0.00007 -0.00129 -0.00173 2.00319 A30 2.11260 -0.00029 0.00084 -0.00144 -0.00111 2.11149 D1 0.00652 -0.00002 -0.00180 0.01237 0.01032 0.01684 D2 -3.12558 -0.00031 -0.01199 0.01207 -0.00004 -3.12562 D3 3.12295 0.00044 0.01026 -0.00072 0.00956 3.13251 D4 -0.00914 0.00014 0.00006 -0.00102 -0.00080 -0.00995 D5 -0.01003 0.00044 0.01016 -0.00550 0.00486 -0.00517 D6 3.10904 0.00058 0.01459 -0.02012 -0.00497 3.10406 D7 -3.12661 -0.00004 -0.00183 0.00745 0.00553 -3.12107 D8 -0.00754 0.00010 0.00260 -0.00717 -0.00430 -0.01184 D9 0.01780 -0.00047 -0.01548 0.00959 -0.00593 0.01187 D10 3.13088 -0.00017 -0.01700 0.00369 -0.01295 3.11792 D11 -3.13323 -0.00017 -0.00536 0.00990 0.00437 -3.12886 D12 -0.02015 0.00012 -0.00687 0.00400 -0.00266 -0.02281 D13 -0.03642 0.00045 0.02295 -0.03625 -0.01285 -0.04927 D14 3.07095 -0.00015 0.01819 -0.05101 -0.03191 3.03904 D15 3.13332 0.00016 0.02447 -0.03045 -0.00592 3.12740 D16 -0.04249 -0.00044 0.01970 -0.04520 -0.02498 -0.06747 D17 0.03199 0.00022 -0.01401 0.04202 0.02803 0.06002 D18 -3.02020 -0.00034 -0.03874 0.06125 0.02426 -2.99594 D19 -3.06876 0.00045 -0.00831 0.06022 0.05174 -3.01702 D20 0.16223 -0.00010 -0.03303 0.07945 0.04797 0.21021 D21 -2.53660 -0.00146 -0.01159 0.08220 0.06935 -2.46725 D22 0.45865 0.00016 0.05168 -0.00806 0.04469 0.50334 D23 0.56468 -0.00180 -0.01709 0.06419 0.04602 0.61070 D24 -2.72325 -0.00018 0.04617 -0.02608 0.02136 -2.70189 D25 -0.01023 -0.00052 -0.00188 -0.02317 -0.02506 -0.03529 D26 -3.12976 -0.00069 -0.00626 -0.00884 -0.01554 3.13789 D27 3.04538 0.00054 0.02346 -0.04478 -0.01961 3.02578 D28 -0.07414 0.00037 0.01908 -0.03045 -0.01008 -0.08423 D29 0.59216 -0.01112 -0.10481 -0.01693 -0.12043 0.47173 D30 -2.79195 0.01200 -0.00981 0.25773 0.24710 -2.54485 D31 -2.46290 -0.01248 -0.12963 0.00348 -0.12533 -2.58823 D32 0.43617 0.01064 -0.03463 0.27814 0.24220 0.67837 D33 3.02015 0.00095 0.07109 -0.08256 -0.01272 3.00743 D34 -0.10386 0.00041 0.07382 -0.08377 -0.01119 -0.11505 D35 0.02638 -0.00022 0.00701 0.00347 0.01172 0.03810 D36 -3.09763 -0.00075 0.00973 0.00226 0.01324 -3.08438 D37 3.13814 0.00108 -0.00413 0.04515 0.04100 -3.10405 D38 0.01880 -0.00099 -0.01220 -0.00710 -0.01930 -0.00050 D39 -0.01973 0.00157 -0.00677 0.04645 0.03968 0.01995 D40 -3.13906 -0.00050 -0.01484 -0.00580 -0.02062 3.12350 Item Value Threshold Converged? Maximum Force 0.012475 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.227929 0.001800 NO RMS Displacement 0.052864 0.001200 NO Predicted change in Energy=-5.077980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027654 0.119111 0.027005 2 6 0 0.000263 0.014663 1.414669 3 6 0 1.221415 -0.103210 2.067583 4 6 0 2.465343 -0.110402 1.399271 5 6 0 2.396348 -0.050387 -0.017458 6 6 0 1.169403 0.082785 -0.678733 7 1 0 1.173695 0.127105 -1.759556 8 7 0 3.593614 -0.230735 -0.883794 9 8 0 4.527112 -0.906388 -0.460591 10 8 0 3.634373 0.422547 -1.925074 11 6 0 3.630900 -0.107950 2.313848 12 6 0 4.814126 0.521673 2.230411 13 6 0 5.728823 0.474226 3.381718 14 8 0 6.804149 1.039833 3.424131 15 1 0 5.348058 -0.100715 4.257379 16 1 0 5.148726 1.087416 1.370995 17 1 0 3.434320 -0.585279 3.279733 18 1 0 1.233941 -0.161751 3.152750 19 1 0 -0.921652 0.025372 1.988734 20 1 0 -0.969361 0.203718 -0.506289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.402823 1.389750 0.000000 4 C 2.854964 2.468299 1.412108 0.000000 5 C 2.430328 2.792212 2.393879 1.419677 0.000000 6 C 1.390083 2.398721 2.753099 2.456599 1.400148 7 H 2.152930 3.386044 3.834360 3.420957 2.135717 8 N 3.750404 4.272625 3.788696 2.549482 1.488794 9 O 4.694176 4.985709 4.238442 2.888524 2.338644 10 O 4.160905 4.952475 4.694688 3.563977 2.322793 11 C 4.320443 3.742337 2.422042 1.481547 2.638640 12 C 5.334781 4.908745 3.650283 2.570427 3.350495 13 C 6.672124 6.074280 4.730445 3.862925 4.789050 14 O 7.685163 7.168108 5.857789 4.924260 5.697528 15 H 6.844170 6.057493 4.671659 4.059424 5.195128 16 H 5.434964 5.259219 4.162523 2.938727 3.286028 17 H 4.802257 3.953625 2.568784 2.168079 3.497852 18 H 3.382423 2.138694 1.086817 2.143287 3.378434 19 H 2.157869 1.086090 2.148369 3.440587 3.878102 20 H 1.085529 2.160091 3.393895 3.940434 3.410502 6 7 8 9 10 6 C 0.000000 7 H 1.081740 0.000000 8 N 2.452987 2.598271 0.000000 9 O 3.507172 3.741767 1.227610 0.000000 10 O 2.782962 2.483871 1.229920 2.169738 0.000000 11 C 3.879548 4.762954 3.200216 3.022947 4.271990 12 C 4.683988 5.415557 3.428416 3.059938 4.320844 13 C 6.117908 6.877672 4.821896 4.256000 5.705386 14 O 7.035609 7.707509 5.520878 4.905480 6.248401 15 H 6.469933 7.326712 5.433843 4.856161 6.436866 16 H 4.587557 5.150089 3.039732 2.777834 3.687734 17 H 4.609297 5.568874 4.181631 3.909901 5.305257 18 H 3.839821 4.921160 4.676163 4.945269 5.646926 19 H 3.389865 4.295405 5.357671 6.046189 6.019386 20 H 2.149110 2.483795 4.599130 5.607641 4.822365 11 12 13 14 15 11 C 0.000000 12 C 1.342911 0.000000 13 C 2.424985 1.471200 0.000000 14 O 3.552414 2.377740 1.215745 0.000000 15 H 2.593453 2.186562 1.114595 2.028634 0.000000 16 H 2.149806 1.081951 2.180716 2.637813 3.127716 17 H 1.095181 2.056766 2.529366 3.744006 2.202949 18 H 2.540092 3.759722 4.545421 5.704793 4.260268 19 H 4.566093 5.762281 6.809603 7.923225 6.668727 20 H 5.404879 6.406196 7.749545 8.750700 7.918018 16 17 18 19 20 16 H 0.000000 17 H 3.062740 0.000000 18 H 4.478908 2.244364 0.000000 19 H 6.193467 4.584111 2.456936 0.000000 20 H 6.460349 5.860793 4.286803 2.501844 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149211 -0.891398 -0.285790 2 6 0 2.409594 -2.048873 -0.061024 3 6 0 1.044682 -1.952346 0.182084 4 6 0 0.341111 -0.728170 0.202833 5 6 0 1.134897 0.434158 0.017419 6 6 0 2.507654 0.341004 -0.241955 7 1 0 3.065146 1.257882 -0.378699 8 7 0 0.590674 1.809039 0.190713 9 8 0 -0.358070 1.972347 0.952449 10 8 0 1.039447 2.685497 -0.546259 11 6 0 -1.124850 -0.888066 0.345576 12 6 0 -2.142655 -0.219269 -0.220282 13 6 0 -3.515231 -0.710291 -0.021885 14 8 0 -4.501444 -0.202466 -0.519414 15 1 0 -3.596701 -1.629294 0.603510 16 1 0 -2.029710 0.661964 -0.837768 17 1 0 -1.418699 -1.790465 0.892154 18 1 0 0.472005 -2.863412 0.334307 19 1 0 2.889337 -3.023164 -0.074982 20 1 0 4.217952 -0.940303 -0.469567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242332 0.5335239 0.3893601 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 720.0987005867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.91D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.003816 -0.001028 0.003185 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.457676354 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377296 0.000169763 -0.000452336 2 6 -0.000066261 -0.000255468 0.000112188 3 6 0.001894778 0.001357812 0.002482108 4 6 -0.001642867 -0.001918895 0.001411361 5 6 -0.002306339 -0.006576306 0.002929320 6 6 0.007576194 -0.001576955 -0.002397721 7 1 0.000809469 0.000313507 -0.001835048 8 7 0.009928693 0.020731184 0.012179825 9 8 -0.005574671 -0.007400975 0.001517845 10 8 -0.007965561 -0.004274069 -0.005449073 11 6 -0.003132939 0.000065412 -0.001206063 12 6 0.001135159 -0.001867918 -0.002088560 13 6 0.000131958 0.003822549 0.001061228 14 8 0.000514292 -0.001045804 -0.000187908 15 1 0.000488351 -0.001199803 -0.000735376 16 1 0.000453684 0.000476543 -0.003111839 17 1 -0.002201172 -0.001069867 -0.003814317 18 1 -0.000188894 0.000114878 -0.000166566 19 1 0.000220248 -0.000266483 0.000053484 20 1 0.000303175 0.000400896 -0.000302552 ------------------------------------------------------------------- Cartesian Forces: Max 0.020731184 RMS 0.004271190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014965902 RMS 0.003955316 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -8.45D-04 DEPred=-5.08D-03 R= 1.66D-01 Trust test= 1.66D-01 RLast= 4.20D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01153 0.01160 0.01226 0.01648 Eigenvalues --- 0.01694 0.01983 0.02023 0.02066 0.02117 Eigenvalues --- 0.02159 0.02175 0.02177 0.02191 0.02355 Eigenvalues --- 0.02741 0.10643 0.14393 0.15815 0.15992 Eigenvalues --- 0.15996 0.15999 0.16000 0.16008 0.18759 Eigenvalues --- 0.20963 0.22007 0.22016 0.22090 0.23162 Eigenvalues --- 0.24095 0.24510 0.25004 0.32299 0.32516 Eigenvalues --- 0.35081 0.35268 0.35291 0.35341 0.35373 Eigenvalues --- 0.35409 0.35615 0.35709 0.38532 0.41386 Eigenvalues --- 0.44246 0.45585 0.46415 0.46935 0.55401 Eigenvalues --- 0.67664 0.90197 0.91403 0.96758 RFO step: Lambda=-2.93577770D-03 EMin= 7.91264142D-03 Quartic linear search produced a step of -0.44844. Iteration 1 RMS(Cart)= 0.05205407 RMS(Int)= 0.00158818 Iteration 2 RMS(Cart)= 0.00200516 RMS(Int)= 0.00074871 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00074871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 0.00388 -0.00071 0.00903 0.00827 2.63852 R2 2.62688 0.00124 0.00072 -0.00026 0.00047 2.62734 R3 2.05135 -0.00008 0.00013 -0.00052 -0.00039 2.05096 R4 2.62625 0.00200 -0.00018 0.00383 0.00360 2.62985 R5 2.05241 -0.00016 0.00014 -0.00063 -0.00049 2.05193 R6 2.66850 -0.00186 0.00033 -0.00506 -0.00473 2.66377 R7 2.05379 -0.00017 -0.00028 -0.00020 -0.00048 2.05330 R8 2.68280 -0.01012 -0.00221 -0.01010 -0.01225 2.67055 R9 2.79972 -0.00828 0.00076 -0.01873 -0.01797 2.78175 R10 2.64590 -0.00726 0.00435 -0.02294 -0.01855 2.62735 R11 2.81341 -0.00880 0.00300 -0.02641 -0.02342 2.79000 R12 2.04419 0.00185 -0.00169 0.00766 0.00597 2.05016 R13 2.31985 0.00036 0.00051 0.00128 0.00179 2.32164 R14 2.32421 0.00208 -0.00030 0.00208 0.00178 2.32599 R15 2.53773 0.00280 -0.00132 0.00784 0.00652 2.54425 R16 2.06959 -0.00250 0.00033 -0.00825 -0.00792 2.06167 R17 2.78017 0.00076 -0.00061 0.00237 0.00177 2.78193 R18 2.04459 0.00286 0.00039 0.00536 0.00574 2.05033 R19 2.29743 -0.00004 0.00005 0.00030 0.00036 2.29778 R20 2.10628 -0.00013 -0.00021 -0.00035 -0.00056 2.10572 A1 2.07937 -0.00010 0.00003 0.00319 0.00318 2.08254 A2 2.10952 0.00049 -0.00130 0.00348 0.00216 2.11168 A3 2.09401 -0.00038 0.00128 -0.00637 -0.00511 2.08890 A4 2.08561 0.00042 -0.00023 0.00683 0.00654 2.09215 A5 2.10505 -0.00002 -0.00025 -0.00191 -0.00212 2.10293 A6 2.09252 -0.00040 0.00046 -0.00494 -0.00445 2.08807 A7 2.15570 -0.00497 -0.00001 -0.01633 -0.01636 2.13934 A8 2.07578 0.00230 -0.00003 0.00751 0.00748 2.08325 A9 2.05119 0.00268 0.00012 0.00895 0.00908 2.06027 A10 2.01447 0.00267 0.00244 0.00113 0.00365 2.01812 A11 1.98324 0.01227 0.00381 0.01794 0.02163 2.00488 A12 2.28391 -0.01497 -0.00583 -0.02048 -0.02633 2.25758 A13 2.11521 0.00629 -0.00270 0.02374 0.02104 2.13624 A14 2.13707 -0.00491 -0.00778 0.02944 0.02144 2.15851 A15 2.02795 -0.00131 0.01032 -0.05056 -0.04052 1.98743 A16 2.11451 -0.00426 0.00088 -0.01859 -0.01764 2.09688 A17 2.10553 0.00296 -0.00178 0.01662 0.01478 2.12031 A18 2.06270 0.00133 0.00100 0.00213 0.00309 2.06579 A19 2.06870 -0.00437 -0.00644 -0.00328 -0.00579 2.06291 A20 2.04313 -0.00167 0.00621 -0.02668 -0.01653 2.02659 A21 2.16398 0.00796 -0.00880 0.03255 0.02769 2.19167 A22 2.28576 -0.00745 0.00118 -0.00661 -0.00575 2.28001 A23 1.98504 0.00012 -0.00128 -0.01996 -0.02159 1.96345 A24 2.00126 0.00753 0.00144 0.03204 0.03319 2.03445 A25 2.07609 0.00289 0.00096 0.01078 0.01173 2.08781 A26 2.17365 -0.00245 -0.00248 -0.00582 -0.00831 2.16534 A27 2.03330 -0.00043 0.00152 -0.00482 -0.00331 2.03000 A28 2.16787 0.00059 -0.00109 0.00358 0.00265 2.17052 A29 2.00319 -0.00046 0.00078 -0.00305 -0.00212 2.00107 A30 2.11149 -0.00004 0.00050 -0.00064 0.00001 2.11151 D1 0.01684 -0.00024 -0.00463 0.00565 0.00115 0.01799 D2 -3.12562 -0.00021 0.00002 -0.00728 -0.00726 -3.13288 D3 3.13251 0.00022 -0.00429 0.01888 0.01468 -3.13600 D4 -0.00995 0.00025 0.00036 0.00596 0.00627 -0.00368 D5 -0.00517 -0.00001 -0.00218 0.01068 0.00849 0.00332 D6 3.10406 0.00072 0.00223 0.01685 0.01891 3.12297 D7 -3.12107 -0.00048 -0.00248 -0.00258 -0.00497 -3.12604 D8 -0.01184 0.00025 0.00193 0.00358 0.00545 -0.00639 D9 0.01187 -0.00043 0.00266 -0.01811 -0.01549 -0.00362 D10 3.11792 0.00009 0.00581 -0.01343 -0.00787 3.11006 D11 -3.12886 -0.00046 -0.00196 -0.00528 -0.00716 -3.13602 D12 -0.02281 0.00006 0.00119 -0.00060 0.00047 -0.02234 D13 -0.04927 0.00114 0.00576 0.01328 0.01890 -0.03037 D14 3.03904 0.00028 0.01431 -0.01170 0.00199 3.04103 D15 3.12740 0.00063 0.00266 0.00868 0.01139 3.13879 D16 -0.06747 -0.00023 0.01120 -0.01630 -0.00552 -0.07300 D17 0.06002 -0.00097 -0.01257 0.00485 -0.00768 0.05233 D18 -2.99594 -0.00192 -0.01088 -0.03076 -0.04224 -3.03818 D19 -3.01702 -0.00111 -0.02320 0.03348 0.01014 -3.00688 D20 0.21021 -0.00206 -0.02151 -0.00213 -0.02441 0.18580 D21 -2.46725 -0.00238 -0.03110 -0.01090 -0.04168 -2.50893 D22 0.50334 0.00002 -0.02004 0.03367 0.01331 0.51666 D23 0.61070 -0.00250 -0.02064 -0.03958 -0.05990 0.55079 D24 -2.70189 -0.00010 -0.00958 0.00498 -0.00491 -2.70680 D25 -0.03529 0.00067 0.01124 -0.01611 -0.00498 -0.04027 D26 3.13789 -0.00008 0.00697 -0.02240 -0.01530 3.12259 D27 3.02578 0.00136 0.00879 0.02088 0.02906 3.05484 D28 -0.08423 0.00061 0.00452 0.01459 0.01874 -0.06549 D29 0.47173 0.00807 0.05401 0.04819 0.10208 0.57381 D30 -2.54485 -0.00872 -0.11081 0.02396 -0.08721 -2.63207 D31 -2.58823 0.00680 0.05621 0.01104 0.06761 -2.52062 D32 0.67837 -0.00999 -0.10861 -0.01319 -0.12168 0.55669 D33 3.00743 0.00088 0.00570 0.03441 0.04042 3.04786 D34 -0.11505 0.00041 0.00502 0.02500 0.03035 -0.08470 D35 0.03810 -0.00095 -0.00525 -0.00641 -0.01199 0.02611 D36 -3.08438 -0.00142 -0.00594 -0.01581 -0.02206 -3.10644 D37 -3.10405 -0.00129 -0.01838 0.01249 -0.00590 -3.10995 D38 -0.00050 0.00120 0.00866 0.00925 0.01790 0.01740 D39 0.01995 -0.00089 -0.01779 0.02112 0.00334 0.02329 D40 3.12350 0.00161 0.00925 0.01788 0.02714 -3.13255 Item Value Threshold Converged? Maximum Force 0.014966 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.164364 0.001800 NO RMS Displacement 0.052428 0.001200 NO Predicted change in Energy=-3.151616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001228 0.103485 0.004430 2 6 0 -0.010470 -0.000870 1.396738 3 6 0 1.190665 -0.102695 2.092158 4 6 0 2.443446 -0.110047 1.446034 5 6 0 2.403824 -0.045451 0.034872 6 6 0 1.213355 0.082408 -0.671856 7 1 0 1.260487 0.143839 -1.753987 8 7 0 3.598313 -0.168561 -0.824084 9 8 0 4.511168 -0.899540 -0.447630 10 8 0 3.555250 0.426740 -1.900550 11 6 0 3.605862 -0.090615 2.348981 12 6 0 4.801872 0.515222 2.225657 13 6 0 5.759031 0.470242 3.343246 14 8 0 6.847173 1.012832 3.337153 15 1 0 5.407707 -0.100577 4.233413 16 1 0 5.120325 1.057104 1.341262 17 1 0 3.399379 -0.572533 3.305733 18 1 0 1.175276 -0.153731 3.177412 19 1 0 -0.948602 0.005382 1.943457 20 1 0 -0.926892 0.188999 -0.555707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396244 0.000000 3 C 2.412826 1.391655 0.000000 4 C 2.846093 2.456838 1.409606 0.000000 5 C 2.409851 2.772270 2.389028 1.413195 0.000000 6 C 1.390330 2.404946 2.770299 2.456750 1.390334 7 H 2.164620 3.400491 3.854671 3.421109 2.131447 8 N 3.703665 4.240694 3.782271 2.547662 1.476403 9 O 4.644581 4.965332 4.255729 2.912858 2.324474 10 O 4.047465 4.875379 4.670469 3.567054 2.301001 11 C 4.306471 3.740679 2.428843 1.472040 2.608071 12 C 5.307838 4.910407 3.666123 2.561434 3.296138 13 C 6.668042 6.107207 4.771104 3.863839 4.740115 14 O 7.670368 7.198616 5.898346 4.922398 5.636344 15 H 6.868952 6.116642 4.729525 4.068957 5.162760 16 H 5.378365 5.239031 4.165478 2.922140 3.209620 17 H 4.787455 3.949446 2.563576 2.141536 3.459403 18 H 3.393838 2.144798 1.086562 2.146586 3.375886 19 H 2.160317 1.085832 2.147151 3.430268 3.857984 20 H 1.085321 2.165161 3.402988 3.931358 3.390785 6 7 8 9 10 6 C 0.000000 7 H 1.084897 0.000000 8 N 2.402953 2.535299 0.000000 9 O 3.448198 3.655426 1.228557 0.000000 10 O 2.666969 2.316776 1.230860 2.187184 0.000000 11 C 3.857393 4.731818 3.174032 3.048766 4.281207 12 C 4.632533 5.340122 3.349184 3.038507 4.311320 13 C 6.077386 6.806263 4.737448 4.219503 5.688228 14 O 6.976944 7.608279 5.409869 4.841350 6.214000 15 H 6.456604 7.287532 5.371853 4.832627 6.429242 16 H 4.501898 5.031199 2.916762 2.720232 3.654609 17 H 4.585724 5.539748 4.154294 3.928198 5.303605 18 H 3.856693 4.941104 4.677959 4.982503 5.637989 19 H 3.394091 4.309331 5.325784 6.028704 5.936212 20 H 2.146046 2.494503 4.547236 5.546990 4.685587 11 12 13 14 15 11 C 0.000000 12 C 1.346361 0.000000 13 C 2.437060 1.472135 0.000000 14 O 3.563731 2.380398 1.215933 0.000000 15 H 2.607264 2.185710 1.114298 2.028552 0.000000 16 H 2.150897 1.084990 2.181809 2.639611 3.128474 17 H 1.090987 2.077681 2.580067 3.794951 2.262016 18 H 2.568663 3.808613 4.629001 5.792823 4.362503 19 H 4.573489 5.779924 6.867884 7.983198 6.757054 20 H 5.390849 6.376609 7.744837 8.733221 7.946488 16 17 18 19 20 16 H 0.000000 17 H 3.078396 0.000000 18 H 4.516744 2.266824 0.000000 19 H 6.188750 4.592898 2.461467 0.000000 20 H 6.396947 5.848698 4.297994 2.505994 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152702 -0.802188 -0.272413 2 6 0 2.459525 -1.995910 -0.062575 3 6 0 1.086903 -1.969508 0.165275 4 6 0 0.346197 -0.770689 0.199593 5 6 0 1.094422 0.415381 0.024898 6 6 0 2.461309 0.403265 -0.229076 7 1 0 2.967707 1.352297 -0.370148 8 7 0 0.522801 1.770446 0.154573 9 8 0 -0.382851 1.943164 0.966556 10 8 0 1.054484 2.649873 -0.522875 11 6 0 -1.110358 -0.946134 0.320286 12 6 0 -2.125579 -0.245364 -0.219097 13 6 0 -3.510283 -0.708148 -0.030400 14 8 0 -4.487311 -0.161169 -0.504451 15 1 0 -3.611908 -1.631945 0.584361 16 1 0 -1.996141 0.657554 -0.806625 17 1 0 -1.377962 -1.855421 0.860507 18 1 0 0.550818 -2.905225 0.298177 19 1 0 2.982034 -2.947513 -0.084204 20 1 0 4.222233 -0.802044 -0.456868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516542 0.5361251 0.3928833 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 722.6896247042 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.86D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.003991 0.000502 -0.004480 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.460308773 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353668 -0.000133203 0.001660443 2 6 -0.000301550 0.000446962 -0.001375788 3 6 -0.000177817 -0.000612495 -0.000584317 4 6 -0.001149682 0.001334705 -0.000136252 5 6 0.002816308 0.001441093 0.001571717 6 6 -0.003356096 -0.000694501 -0.001317100 7 1 -0.000595805 -0.000073594 0.001673487 8 7 -0.001691834 -0.001822700 0.001640323 9 8 0.000450906 0.002625133 0.000093751 10 8 0.005600213 -0.000217751 -0.000263975 11 6 0.001500041 -0.000659886 -0.000962590 12 6 -0.000702415 -0.001608585 -0.001572578 13 6 -0.000494442 0.001055938 0.000630605 14 8 -0.000235048 -0.000363339 -0.000476783 15 1 0.000098736 -0.000394707 -0.000272372 16 1 -0.000392555 -0.000227982 -0.000961553 17 1 0.000720963 0.000021911 0.000452754 18 1 -0.000130409 -0.000011621 -0.000104667 19 1 -0.000184214 -0.000072841 -0.000129166 20 1 -0.000421631 -0.000032539 0.000434063 ------------------------------------------------------------------- Cartesian Forces: Max 0.005600213 RMS 0.001298227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011436638 RMS 0.002627284 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 2 1 3 4 5 DE= -2.63D-03 DEPred=-3.15D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.5227D-01 7.4827D-01 Trust test= 8.35D-01 RLast= 2.49D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01143 0.01171 0.01246 0.01681 Eigenvalues --- 0.01726 0.01968 0.02036 0.02074 0.02128 Eigenvalues --- 0.02146 0.02172 0.02176 0.02189 0.02257 Eigenvalues --- 0.02780 0.11191 0.14536 0.15989 0.15996 Eigenvalues --- 0.15999 0.16000 0.16010 0.16075 0.20454 Eigenvalues --- 0.21967 0.22010 0.22015 0.22458 0.23814 Eigenvalues --- 0.24419 0.24796 0.28812 0.32299 0.34963 Eigenvalues --- 0.35226 0.35269 0.35338 0.35343 0.35408 Eigenvalues --- 0.35531 0.35706 0.36568 0.39821 0.42374 Eigenvalues --- 0.45226 0.45669 0.46632 0.48276 0.55941 Eigenvalues --- 0.78509 0.90390 0.91528 0.96764 RFO step: Lambda=-9.06365122D-04 EMin= 6.89770869D-03 Quartic linear search produced a step of -0.15113. Iteration 1 RMS(Cart)= 0.03572509 RMS(Int)= 0.00078216 Iteration 2 RMS(Cart)= 0.00084508 RMS(Int)= 0.00015917 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63852 -0.00104 -0.00125 -0.00080 -0.00205 2.63647 R2 2.62734 0.00221 -0.00007 0.00264 0.00257 2.62991 R3 2.05096 0.00013 0.00006 0.00014 0.00020 2.05116 R4 2.62985 0.00053 -0.00054 0.00094 0.00040 2.63025 R5 2.05193 0.00009 0.00007 0.00004 0.00011 2.05203 R6 2.66377 0.00003 0.00071 -0.00061 0.00010 2.66387 R7 2.05330 -0.00010 0.00007 -0.00009 -0.00002 2.05329 R8 2.67055 -0.00444 0.00185 -0.00441 -0.00257 2.66798 R9 2.78175 -0.00158 0.00272 -0.00395 -0.00124 2.78051 R10 2.62735 0.00425 0.00280 0.00190 0.00469 2.63205 R11 2.79000 0.00262 0.00354 0.00064 0.00418 2.79418 R12 2.05016 -0.00170 -0.00090 -0.00137 -0.00228 2.04788 R13 2.32164 -0.00120 -0.00027 -0.00172 -0.00199 2.31965 R14 2.32599 -0.00007 -0.00027 0.00022 -0.00005 2.32594 R15 2.54425 -0.00198 -0.00099 -0.00082 -0.00181 2.54244 R16 2.06167 0.00025 0.00120 -0.00062 0.00058 2.06225 R17 2.78193 -0.00051 -0.00027 -0.00042 -0.00068 2.78125 R18 2.05033 0.00055 -0.00087 0.00096 0.00009 2.05043 R19 2.29778 -0.00037 -0.00005 -0.00023 -0.00029 2.29749 R20 2.10572 -0.00005 0.00008 0.00003 0.00011 2.10583 A1 2.08254 0.00008 -0.00048 0.00051 0.00004 2.08258 A2 2.11168 -0.00065 -0.00033 -0.00170 -0.00203 2.10965 A3 2.08890 0.00057 0.00077 0.00121 0.00198 2.09088 A4 2.09215 0.00005 -0.00099 0.00082 -0.00015 2.09200 A5 2.10293 -0.00023 0.00032 -0.00097 -0.00066 2.10227 A6 2.08807 0.00018 0.00067 0.00017 0.00083 2.08891 A7 2.13934 -0.00062 0.00247 -0.00253 -0.00006 2.13928 A8 2.08325 0.00018 -0.00113 0.00077 -0.00036 2.08290 A9 2.06027 0.00044 -0.00137 0.00182 0.00045 2.06072 A10 2.01812 0.00239 -0.00055 0.00332 0.00277 2.02089 A11 2.00488 0.00717 -0.00327 0.01364 0.01039 2.01526 A12 2.25758 -0.00954 0.00398 -0.01704 -0.01305 2.24453 A13 2.13624 -0.00122 -0.00318 0.00008 -0.00311 2.13314 A14 2.15851 -0.01023 -0.00324 -0.01310 -0.01632 2.14218 A15 1.98743 0.01144 0.00612 0.01282 0.01897 2.00640 A16 2.09688 -0.00066 0.00267 -0.00199 0.00067 2.09755 A17 2.12031 -0.00020 -0.00223 0.00042 -0.00181 2.11850 A18 2.06579 0.00087 -0.00047 0.00164 0.00118 2.06697 A19 2.06291 -0.00283 0.00087 -0.00293 -0.00124 2.06167 A20 2.02659 0.00770 0.00250 0.00981 0.01313 2.03972 A21 2.19167 -0.00457 -0.00418 -0.00754 -0.01091 2.18076 A22 2.28001 -0.00554 0.00087 -0.01358 -0.01266 2.26735 A23 1.96345 0.00356 0.00326 0.00794 0.01126 1.97471 A24 2.03445 0.00203 -0.00502 0.00645 0.00148 2.03593 A25 2.08781 0.00060 -0.00177 0.00175 -0.00003 2.08779 A26 2.16534 -0.00113 0.00126 -0.00257 -0.00132 2.16402 A27 2.03000 0.00054 0.00050 0.00082 0.00132 2.03132 A28 2.17052 -0.00046 -0.00040 -0.00027 -0.00096 2.16956 A29 2.00107 0.00011 0.00032 -0.00024 -0.00021 2.00086 A30 2.11151 0.00036 -0.00000 0.00112 0.00084 2.11234 D1 0.01799 -0.00023 -0.00017 -0.00097 -0.00116 0.01683 D2 -3.13288 -0.00004 0.00110 0.00121 0.00231 -3.13057 D3 -3.13600 -0.00015 -0.00222 0.00093 -0.00131 -3.13731 D4 -0.00368 0.00004 -0.00095 0.00310 0.00216 -0.00152 D5 0.00332 -0.00005 -0.00128 -0.00089 -0.00218 0.00114 D6 3.12297 0.00011 -0.00286 0.00277 -0.00009 3.12288 D7 -3.12604 -0.00012 0.00075 -0.00274 -0.00200 -3.12804 D8 -0.00639 0.00004 -0.00082 0.00092 0.00009 -0.00630 D9 -0.00362 0.00004 0.00234 -0.00038 0.00198 -0.00164 D10 3.11006 0.00018 0.00119 0.00232 0.00354 3.11360 D11 -3.13602 -0.00015 0.00108 -0.00253 -0.00145 -3.13747 D12 -0.02234 -0.00001 -0.00007 0.00017 0.00011 -0.02223 D13 -0.03037 0.00028 -0.00286 0.00327 0.00041 -0.02995 D14 3.04103 0.00012 -0.00030 0.00149 0.00125 3.04228 D15 3.13879 0.00015 -0.00172 0.00061 -0.00112 3.13767 D16 -0.07300 -0.00001 0.00083 -0.00117 -0.00028 -0.07327 D17 0.05233 -0.00059 0.00116 -0.00512 -0.00396 0.04837 D18 -3.03818 -0.00058 0.00638 -0.00033 0.00605 -3.03212 D19 -3.00688 -0.00133 -0.00153 -0.00471 -0.00619 -3.01307 D20 0.18580 -0.00131 0.00369 0.00009 0.00382 0.18962 D21 -2.50893 -0.00170 0.00630 -0.02017 -0.01391 -2.52285 D22 0.51666 -0.00098 -0.00201 -0.01070 -0.01266 0.50400 D23 0.55079 -0.00115 0.00905 -0.02097 -0.01198 0.53882 D24 -2.70680 -0.00043 0.00074 -0.01151 -0.01072 -2.71752 D25 -0.04027 0.00051 0.00075 0.00416 0.00494 -0.03533 D26 3.12259 0.00037 0.00231 0.00063 0.00295 3.12554 D27 3.05484 -0.00006 -0.00439 -0.00087 -0.00526 3.04958 D28 -0.06549 -0.00019 -0.00283 -0.00440 -0.00725 -0.07274 D29 0.57381 -0.00260 -0.01543 0.05984 0.04446 0.61827 D30 -2.63207 0.00200 0.01318 0.04918 0.06237 -2.56970 D31 -2.52062 -0.00231 -0.01022 0.06453 0.05431 -2.46631 D32 0.55669 0.00229 0.01839 0.05387 0.07221 0.62890 D33 3.04786 0.00021 -0.00611 0.00174 -0.00442 3.04344 D34 -0.08470 0.00013 -0.00459 0.00274 -0.00190 -0.08660 D35 0.02611 -0.00059 0.00181 -0.00805 -0.00619 0.01992 D36 -3.10644 -0.00067 0.00333 -0.00705 -0.00367 -3.11012 D37 -3.10995 -0.00040 0.00089 -0.01372 -0.01282 -3.12277 D38 0.01740 0.00042 -0.00271 0.03512 0.03241 0.04981 D39 0.02329 -0.00033 -0.00050 -0.01465 -0.01516 0.00814 D40 -3.13255 0.00048 -0.00410 0.03418 0.03007 -3.10247 Item Value Threshold Converged? Maximum Force 0.011437 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.174598 0.001800 NO RMS Displacement 0.035871 0.001200 NO Predicted change in Energy=-5.554408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006436 0.102257 0.001516 2 6 0 -0.023846 -0.004828 1.392452 3 6 0 1.173540 -0.106459 2.094760 4 6 0 2.430177 -0.108472 1.456015 5 6 0 2.402696 -0.038346 0.046190 6 6 0 1.213436 0.085543 -0.668133 7 1 0 1.264907 0.149203 -1.748729 8 7 0 3.619142 -0.165928 -0.784644 9 8 0 4.497110 -0.937886 -0.410447 10 8 0 3.647643 0.479922 -1.832028 11 6 0 3.596067 -0.091481 2.353448 12 6 0 4.789960 0.511058 2.206225 13 6 0 5.760887 0.481706 3.311919 14 8 0 6.854022 1.012785 3.278232 15 1 0 5.433568 -0.103064 4.202256 16 1 0 5.095444 1.041253 1.310189 17 1 0 3.402235 -0.564870 3.317428 18 1 0 1.151332 -0.163030 3.179611 19 1 0 -0.965793 -0.004093 1.932723 20 1 0 -0.930149 0.186364 -0.562253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395161 0.000000 3 C 2.411965 1.391869 0.000000 4 C 2.845533 2.457033 1.409659 0.000000 5 C 2.413644 2.775185 2.390001 1.411836 0.000000 6 C 1.391688 2.405212 2.769844 2.455627 1.392818 7 H 2.163763 3.398768 3.853066 3.419742 2.133418 8 N 3.719514 4.247006 3.778290 2.537220 1.478615 9 O 4.640424 4.955813 4.244225 2.905824 2.324706 10 O 4.105704 4.910406 4.678108 3.555229 2.312184 11 C 4.306639 3.746303 2.436346 1.471385 2.598153 12 C 5.294646 4.909287 3.670457 2.552491 3.265981 13 C 6.660688 6.114262 4.782381 3.858279 4.713055 14 O 7.657141 7.203941 5.909415 4.914071 5.600471 15 H 6.876192 6.139057 4.752830 4.069672 5.144246 16 H 5.350095 5.225723 4.161025 2.906335 3.164510 17 H 4.802017 3.969535 2.583048 2.148966 3.460824 18 H 3.392801 2.144763 1.086552 2.146907 3.376358 19 H 2.158990 1.085890 2.147901 3.430854 3.860945 20 H 1.085428 2.163055 3.401612 3.930919 3.395372 6 7 8 9 10 6 C 0.000000 7 H 1.083693 0.000000 8 N 2.421618 2.563434 0.000000 9 O 3.449104 3.663318 1.227505 0.000000 10 O 2.726820 2.407020 1.230832 2.180061 0.000000 11 C 3.852040 4.724414 3.139059 3.027770 4.224614 12 C 4.608093 5.310236 3.282442 3.005357 4.196825 13 C 6.056159 6.777503 4.667797 4.179519 5.561114 14 O 6.946206 7.566658 5.325483 4.792338 6.056365 15 H 6.447152 7.270186 5.307095 4.780262 6.319967 16 H 4.460619 4.982544 2.832857 2.689904 3.504960 17 H 4.593318 5.544728 4.127129 3.903196 5.260105 18 H 3.856265 4.939527 4.669627 4.968214 5.635733 19 H 3.394337 4.307274 5.332157 6.017119 5.974229 20 H 2.148565 2.495471 4.568327 5.544557 4.759694 11 12 13 14 15 11 C 0.000000 12 C 1.345403 0.000000 13 C 2.435910 1.471774 0.000000 14 O 3.562148 2.379344 1.215781 0.000000 15 H 2.606653 2.185295 1.114358 2.028948 0.000000 16 H 2.149328 1.085039 2.182392 2.639432 3.128553 17 H 1.091295 2.078022 2.580424 3.795440 2.263294 18 H 2.581549 3.826421 4.656306 5.823482 4.403061 19 H 4.582052 5.785229 6.883777 7.999620 6.790610 20 H 5.391209 6.363140 7.737337 8.719266 7.954948 16 17 18 19 20 16 H 0.000000 17 H 3.078246 0.000000 18 H 4.527810 2.290640 0.000000 19 H 6.182142 4.616442 2.462155 0.000000 20 H 6.367467 5.863942 4.296066 2.502489 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.182914 -0.722884 -0.275799 2 6 0 2.526683 -1.936627 -0.069252 3 6 0 1.153812 -1.952077 0.159411 4 6 0 0.377148 -0.776217 0.195257 5 6 0 1.084933 0.432933 0.021255 6 6 0 2.454606 0.462130 -0.229916 7 1 0 2.933305 1.424433 -0.368514 8 7 0 0.448657 1.759821 0.165555 9 8 0 -0.425315 1.892930 1.017157 10 8 0 0.877801 2.663444 -0.551556 11 6 0 -1.074801 -0.980529 0.318022 12 6 0 -2.093000 -0.281921 -0.216138 13 6 0 -3.473644 -0.762030 -0.044565 14 8 0 -4.453540 -0.209579 -0.505786 15 1 0 -3.572364 -1.678761 0.581256 16 1 0 -1.967569 0.630707 -0.789449 17 1 0 -1.335508 -1.898835 0.846861 18 1 0 0.647008 -2.903846 0.293132 19 1 0 3.078816 -2.871420 -0.090883 20 1 0 4.252244 -0.692050 -0.459474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591277 0.5397628 0.3968687 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 723.7165677765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.86D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999918 -0.002911 -0.000621 -0.012426 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.460951634 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376403 -0.000088633 0.000614452 2 6 0.000028412 0.000115696 -0.000669277 3 6 0.000346886 -0.000444831 -0.000116947 4 6 -0.001491103 0.000552032 0.000534362 5 6 0.001278091 0.000210561 0.000559504 6 6 0.000081412 -0.000238546 -0.000835739 7 1 -0.000184379 0.000054632 0.000216336 8 7 -0.000027040 0.000180666 -0.000211683 9 8 -0.000033487 0.000143556 0.001664290 10 8 0.000267063 0.000352862 0.000260267 11 6 0.000484802 -0.000248161 -0.000612373 12 6 -0.000478674 0.000051758 -0.000231132 13 6 0.001703682 -0.003372685 -0.001626204 14 8 -0.000626711 0.001187354 0.000422961 15 1 -0.000597907 0.001194977 0.000463377 16 1 -0.000274309 0.000152369 -0.000527171 17 1 0.000101337 0.000179197 0.000045578 18 1 -0.000000697 0.000069385 -0.000035630 19 1 -0.000073474 -0.000010124 -0.000066523 20 1 -0.000127499 -0.000042064 0.000151551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372685 RMS 0.000735337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005702355 RMS 0.001210003 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 2 3 4 5 6 DE= -6.43D-04 DEPred=-5.55D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.2426D-01 4.1270D-01 Trust test= 1.16D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.01144 0.01241 0.01668 0.01720 Eigenvalues --- 0.01960 0.02029 0.02067 0.02127 0.02137 Eigenvalues --- 0.02172 0.02176 0.02189 0.02252 0.02409 Eigenvalues --- 0.02831 0.11234 0.14529 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16010 0.16031 0.20391 Eigenvalues --- 0.21547 0.22007 0.22014 0.22342 0.23549 Eigenvalues --- 0.24424 0.24719 0.30215 0.32300 0.34425 Eigenvalues --- 0.35208 0.35264 0.35275 0.35341 0.35408 Eigenvalues --- 0.35541 0.35696 0.36657 0.38341 0.41759 Eigenvalues --- 0.45362 0.45648 0.46547 0.47971 0.50238 Eigenvalues --- 0.56009 0.90611 0.91351 0.96752 RFO step: Lambda=-1.33588703D-03 EMin= 4.83550724D-03 Quartic linear search produced a step of 0.27118. Iteration 1 RMS(Cart)= 0.08642747 RMS(Int)= 0.00387058 Iteration 2 RMS(Cart)= 0.00454290 RMS(Int)= 0.00111195 Iteration 3 RMS(Cart)= 0.00001520 RMS(Int)= 0.00111189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00004 -0.00056 -0.00097 -0.00153 2.63494 R2 2.62991 0.00081 0.00070 0.00510 0.00580 2.63571 R3 2.05116 0.00003 0.00006 0.00020 0.00025 2.05141 R4 2.63025 0.00046 0.00011 0.00255 0.00266 2.63291 R5 2.05203 0.00003 0.00003 0.00004 0.00007 2.05210 R6 2.66387 -0.00066 0.00003 -0.00322 -0.00320 2.66067 R7 2.05329 -0.00004 -0.00000 -0.00015 -0.00015 2.05314 R8 2.66798 -0.00245 -0.00070 -0.00845 -0.00914 2.65884 R9 2.78051 -0.00102 -0.00034 -0.00845 -0.00879 2.77173 R10 2.63205 0.00037 0.00127 0.00007 0.00135 2.63339 R11 2.79418 -0.00085 0.00113 -0.00507 -0.00393 2.79024 R12 2.04788 -0.00022 -0.00062 -0.00115 -0.00177 2.04611 R13 2.31965 0.00039 -0.00054 -0.00284 -0.00338 2.31627 R14 2.32594 -0.00003 -0.00001 0.00036 0.00035 2.32628 R15 2.54244 -0.00043 -0.00049 -0.00073 -0.00122 2.54123 R16 2.06225 -0.00006 0.00016 -0.00191 -0.00175 2.06050 R17 2.78125 -0.00022 -0.00018 -0.00101 -0.00120 2.78005 R18 2.05043 0.00043 0.00002 0.00212 0.00214 2.05257 R19 2.29749 -0.00006 -0.00008 -0.00035 -0.00043 2.29706 R20 2.10583 -0.00008 0.00003 -0.00014 -0.00011 2.10572 A1 2.08258 0.00009 0.00001 0.00160 0.00160 2.08419 A2 2.10965 -0.00025 -0.00055 -0.00357 -0.00412 2.10553 A3 2.09088 0.00016 0.00054 0.00201 0.00255 2.09343 A4 2.09200 0.00021 -0.00004 0.00338 0.00333 2.09533 A5 2.10227 -0.00020 -0.00018 -0.00311 -0.00328 2.09899 A6 2.08891 -0.00001 0.00023 -0.00027 -0.00004 2.08887 A7 2.13928 -0.00097 -0.00002 -0.00775 -0.00777 2.13151 A8 2.08290 0.00048 -0.00010 0.00326 0.00316 2.08606 A9 2.06072 0.00049 0.00012 0.00455 0.00467 2.06539 A10 2.02089 0.00114 0.00075 0.00622 0.00698 2.02787 A11 2.01526 0.00458 0.00282 0.03163 0.03445 2.04971 A12 2.24453 -0.00570 -0.00354 -0.03768 -0.04123 2.20329 A13 2.13314 0.00055 -0.00084 0.00423 0.00337 2.13651 A14 2.14218 -0.00406 -0.00443 -0.01930 -0.02374 2.11844 A15 2.00640 0.00351 0.00514 0.01467 0.01978 2.02618 A16 2.09755 -0.00101 0.00018 -0.00754 -0.00735 2.09019 A17 2.11850 0.00033 -0.00049 0.00286 0.00236 2.12086 A18 2.06697 0.00069 0.00032 0.00475 0.00506 2.07203 A19 2.06167 -0.00206 -0.00034 -0.00674 -0.00711 2.05456 A20 2.03972 0.00114 0.00356 0.00890 0.01243 2.05215 A21 2.18076 0.00099 -0.00296 -0.00283 -0.00582 2.17494 A22 2.26735 -0.00298 -0.00343 -0.02873 -0.03222 2.23513 A23 1.97471 0.00164 0.00305 0.01603 0.01904 1.99374 A24 2.03593 0.00138 0.00040 0.01457 0.01493 2.05086 A25 2.08779 0.00071 -0.00001 0.00559 0.00558 2.09337 A26 2.16402 -0.00080 -0.00036 -0.00619 -0.00655 2.15747 A27 2.03132 0.00009 0.00036 0.00059 0.00095 2.03227 A28 2.16956 -0.00011 -0.00026 0.00069 -0.00560 2.16396 A29 2.00086 0.00005 -0.00006 0.00120 -0.00490 1.99596 A30 2.11234 0.00013 0.00023 0.00395 -0.00195 2.11039 D1 0.01683 -0.00012 -0.00031 -0.00098 -0.00128 0.01555 D2 -3.13057 -0.00006 0.00063 0.00135 0.00201 -3.12856 D3 -3.13731 -0.00005 -0.00036 0.00241 0.00202 -3.13529 D4 -0.00152 0.00001 0.00058 0.00474 0.00531 0.00378 D5 0.00114 0.00003 -0.00059 0.00095 0.00032 0.00145 D6 3.12288 0.00011 -0.00003 0.00519 0.00511 3.12798 D7 -3.12804 -0.00003 -0.00054 -0.00236 -0.00292 -3.13096 D8 -0.00630 0.00005 0.00002 0.00188 0.00188 -0.00443 D9 -0.00164 -0.00002 0.00054 -0.00154 -0.00096 -0.00260 D10 3.11360 0.00005 0.00096 0.00129 0.00227 3.11588 D11 -3.13747 -0.00008 -0.00039 -0.00384 -0.00421 3.14150 D12 -0.02223 -0.00001 0.00003 -0.00101 -0.00098 -0.02321 D13 -0.02995 0.00020 0.00011 0.00371 0.00377 -0.02618 D14 3.04228 0.00012 0.00034 0.00434 0.00473 3.04701 D15 3.13767 0.00012 -0.00030 0.00093 0.00059 3.13827 D16 -0.07327 0.00005 -0.00008 0.00156 0.00155 -0.07172 D17 0.04837 -0.00025 -0.00107 -0.00346 -0.00453 0.04384 D18 -3.03212 -0.00037 0.00164 0.00449 0.00598 -3.02615 D19 -3.01307 -0.00070 -0.00168 -0.00781 -0.00940 -3.02247 D20 0.18962 -0.00083 0.00104 0.00014 0.00111 0.19072 D21 -2.52285 -0.00110 -0.00377 -0.04664 -0.05038 -2.57322 D22 0.50400 -0.00053 -0.00343 -0.02460 -0.02799 0.47600 D23 0.53882 -0.00078 -0.00325 -0.04327 -0.04656 0.49226 D24 -2.71752 -0.00021 -0.00291 -0.02123 -0.02418 -2.74170 D25 -0.03533 0.00017 0.00134 0.00148 0.00284 -0.03249 D26 3.12554 0.00010 0.00080 -0.00263 -0.00179 3.12374 D27 3.04958 0.00005 -0.00143 -0.00698 -0.00854 3.04104 D28 -0.07274 -0.00003 -0.00196 -0.01109 -0.01318 -0.08591 D29 0.61827 -0.00093 0.01206 0.11681 0.12888 0.74715 D30 -2.56970 0.00053 0.01691 0.10182 0.11875 -2.45095 D31 -2.46631 -0.00097 0.01473 0.12446 0.13917 -2.32714 D32 0.62890 0.00048 0.01958 0.10947 0.12904 0.75794 D33 3.04344 0.00048 -0.00120 0.01753 0.01633 3.05977 D34 -0.08660 0.00036 -0.00052 0.01892 0.01840 -0.06820 D35 0.01992 -0.00011 -0.00168 -0.00510 -0.00677 0.01315 D36 -3.11012 -0.00022 -0.00100 -0.00371 -0.00470 -3.11482 D37 -3.12277 0.00128 -0.00348 0.12567 0.12174 -3.00102 D38 0.04981 -0.00140 0.00879 -0.08932 -0.08007 -0.03026 D39 0.00814 0.00138 -0.00411 0.12434 0.11977 0.12790 D40 -3.10247 -0.00130 0.00816 -0.09066 -0.08204 3.09867 Item Value Threshold Converged? Maximum Force 0.005702 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.344733 0.001800 NO RMS Displacement 0.086987 0.001200 NO Predicted change in Energy=-7.430538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001198 0.106447 -0.010309 2 6 0 -0.049396 -0.016106 1.377810 3 6 0 1.131031 -0.121816 2.110362 4 6 0 2.397413 -0.112972 1.495081 5 6 0 2.404941 -0.023929 0.090925 6 6 0 1.235220 0.103140 -0.655759 7 1 0 1.311669 0.183663 -1.732806 8 7 0 3.657426 -0.150359 -0.680729 9 8 0 4.445472 -1.028470 -0.348639 10 8 0 3.807538 0.594052 -1.649603 11 6 0 3.574195 -0.107542 2.370563 12 6 0 4.768532 0.470009 2.150621 13 6 0 5.797745 0.451550 3.201635 14 8 0 6.844150 1.066907 3.138835 15 1 0 5.477425 -0.037890 4.150058 16 1 0 5.030698 0.975743 1.225810 17 1 0 3.408531 -0.566046 3.345874 18 1 0 1.084403 -0.192715 3.193516 19 1 0 -1.005068 -0.027337 1.893369 20 1 0 -0.914787 0.195304 -0.589882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394351 0.000000 3 C 2.414807 1.393275 0.000000 4 C 2.840366 2.451532 1.407967 0.000000 5 C 2.411794 2.771264 2.389676 1.406997 0.000000 6 C 1.394757 2.408290 2.777209 2.454285 1.393532 7 H 2.167160 3.401226 3.859519 3.418493 2.136430 8 N 3.728396 4.242185 3.764794 2.514593 1.476534 9 O 4.601671 4.920299 4.225426 2.903788 2.316481 10 O 4.175107 4.940998 4.670492 3.518149 2.319184 11 C 4.300904 3.758235 2.457022 1.466735 2.563376 12 C 5.249011 4.903669 3.685551 2.528201 3.173780 13 C 6.638028 6.142809 4.826784 3.846201 4.627495 14 O 7.595945 7.196881 5.925415 4.885438 5.494202 15 H 6.880756 6.183169 4.801931 4.067064 5.090866 16 H 5.253917 5.178245 4.146621 2.862166 3.030166 17 H 4.831404 4.016587 2.628847 2.157097 3.449026 18 H 3.395956 2.147901 1.086473 2.148263 3.376149 19 H 2.156303 1.085927 2.149170 3.426783 3.857068 20 H 1.085562 2.159955 3.402536 3.925911 3.395902 6 7 8 9 10 6 C 0.000000 7 H 1.082755 0.000000 8 N 2.435562 2.592491 0.000000 9 O 3.417686 3.633993 1.225716 0.000000 10 O 2.800989 2.530752 1.231015 2.175326 0.000000 11 C 3.830642 4.694834 3.052727 3.000215 4.087593 12 C 4.527102 5.207005 3.104183 2.931911 3.921810 13 C 5.984773 6.674230 4.473925 4.077198 5.245544 14 O 6.840167 7.424376 5.121135 4.723001 5.689793 15 H 6.411870 7.211845 5.163483 4.720641 6.068273 16 H 4.325204 4.817881 2.605547 2.615004 3.147985 17 H 4.602625 5.545439 4.055648 3.865037 5.143911 18 H 3.863573 4.945903 4.651023 4.954001 5.611619 19 H 3.396170 4.308241 5.327284 5.978064 6.008323 20 H 2.152989 2.502702 4.586160 5.503471 4.856167 11 12 13 14 15 11 C 0.000000 12 C 1.344760 0.000000 13 C 2.438737 1.471139 0.000000 14 O 3.558395 2.375089 1.215554 0.000000 15 H 2.606480 2.181339 1.114300 2.027581 0.000000 16 H 2.146011 1.086173 2.183351 2.637533 3.127018 17 H 1.090368 2.086059 2.600894 3.809577 2.281662 18 H 2.623656 3.885825 4.757178 5.896128 4.498621 19 H 4.604758 5.800688 6.944001 8.022392 6.864071 20 H 5.385806 6.315531 7.713582 8.652406 7.961268 16 17 18 19 20 16 H 0.000000 17 H 3.082728 0.000000 18 H 4.561842 2.358847 0.000000 19 H 6.154858 4.677588 2.466499 0.000000 20 H 6.265350 5.895838 4.296675 2.494846 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226610 -0.528250 -0.295321 2 6 0 2.666663 -1.788644 -0.090180 3 6 0 1.299344 -1.914685 0.145971 4 6 0 0.441205 -0.799331 0.190184 5 6 0 1.047622 0.458055 0.014463 6 6 0 2.409671 0.601010 -0.243059 7 1 0 2.810648 1.596728 -0.384909 8 7 0 0.283579 1.710305 0.182571 9 8 0 -0.485142 1.785730 1.134285 10 8 0 0.509621 2.626378 -0.608070 11 6 0 -0.996384 -1.057498 0.324359 12 6 0 -2.017766 -0.341451 -0.178069 13 6 0 -3.399193 -0.821934 -0.019811 14 8 0 -4.361655 -0.313378 -0.560745 15 1 0 -3.487929 -1.801718 0.503460 16 1 0 -1.889113 0.590871 -0.720284 17 1 0 -1.237827 -1.993052 0.829677 18 1 0 0.868176 -2.902786 0.280776 19 1 0 3.292003 -2.676073 -0.115812 20 1 0 4.289775 -0.419582 -0.485888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928163 0.5481167 0.4086120 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 727.6368441969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999633 -0.006383 -0.001852 -0.026274 Ang= -3.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.459929461 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224609 0.000067990 -0.000724889 2 6 0.000283504 -0.000418195 0.000621103 3 6 0.000217903 -0.000323471 -0.000385781 4 6 -0.001998336 0.000765638 0.001749509 5 6 -0.001026672 -0.000009742 -0.001663065 6 6 0.001355897 0.000534057 0.001038584 7 1 -0.000121391 0.000018348 -0.000936692 8 7 -0.000145865 -0.001142891 -0.005607840 9 8 0.000778002 -0.002569569 0.002138396 10 8 -0.002759755 0.002126092 0.001191591 11 6 0.000271528 0.000153829 0.000111265 12 6 0.003290906 -0.004887634 -0.001355035 13 6 -0.008697657 0.015274923 0.006449702 14 8 0.004139439 -0.004954411 -0.002247178 15 1 0.002759481 -0.005456324 -0.001825123 16 1 -0.000010686 0.000624595 0.001133343 17 1 0.000076837 -0.000017305 0.000360012 18 1 0.000158766 0.000191488 0.000083373 19 1 0.000004618 0.000134332 0.000042763 20 1 0.000198871 -0.000111752 -0.000174037 ------------------------------------------------------------------- Cartesian Forces: Max 0.015274923 RMS 0.003036734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006737296 RMS 0.002043747 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 DE= 1.02D-03 DEPred=-7.43D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.50D-01 DXMaxT set to 2.06D-01 ITU= -1 1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.01145 0.01233 0.01664 0.01709 Eigenvalues --- 0.01923 0.02011 0.02062 0.02122 0.02129 Eigenvalues --- 0.02169 0.02176 0.02188 0.02211 0.02762 Eigenvalues --- 0.07574 0.11145 0.14529 0.15960 0.15996 Eigenvalues --- 0.15999 0.16001 0.16008 0.16045 0.20453 Eigenvalues --- 0.21693 0.22006 0.22058 0.22399 0.23570 Eigenvalues --- 0.24429 0.24792 0.28738 0.32300 0.33257 Eigenvalues --- 0.35140 0.35267 0.35285 0.35341 0.35407 Eigenvalues --- 0.35548 0.35704 0.36514 0.38386 0.41696 Eigenvalues --- 0.45246 0.45582 0.46614 0.48124 0.48853 Eigenvalues --- 0.56071 0.90329 0.91233 0.96792 RFO step: Lambda=-1.99105264D-04 EMin= 4.72855338D-03 Quartic linear search produced a step of -0.71342. Iteration 1 RMS(Cart)= 0.04132292 RMS(Int)= 0.00122328 Iteration 2 RMS(Cart)= 0.00143284 RMS(Int)= 0.00003889 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 0.00023 0.00109 -0.00042 0.00068 2.63562 R2 2.63571 -0.00152 -0.00414 0.00098 -0.00316 2.63255 R3 2.05141 -0.00008 -0.00018 0.00002 -0.00016 2.05125 R4 2.63291 -0.00055 -0.00190 0.00068 -0.00121 2.63170 R5 2.05210 0.00001 -0.00005 0.00010 0.00005 2.05215 R6 2.66067 -0.00060 0.00228 -0.00223 0.00006 2.66073 R7 2.05314 0.00006 0.00011 -0.00004 0.00007 2.05320 R8 2.65884 0.00444 0.00652 -0.00076 0.00576 2.66460 R9 2.77173 0.00304 0.00627 0.00035 0.00662 2.77834 R10 2.63339 -0.00183 -0.00096 -0.00043 -0.00140 2.63199 R11 2.79024 -0.00048 0.00281 -0.00331 -0.00051 2.78974 R12 2.04611 0.00092 0.00126 0.00024 0.00150 2.04761 R13 2.31627 0.00292 0.00241 0.00064 0.00306 2.31932 R14 2.32628 0.00001 -0.00025 -0.00012 -0.00037 2.32591 R15 2.54123 0.00122 0.00087 -0.00009 0.00078 2.54201 R16 2.06050 0.00032 0.00125 -0.00003 0.00122 2.06172 R17 2.78005 0.00038 0.00086 -0.00047 0.00038 2.78043 R18 2.05257 -0.00068 -0.00153 0.00025 -0.00128 2.05129 R19 2.29706 0.00117 0.00031 0.00028 0.00059 2.29765 R20 2.10572 0.00005 0.00008 -0.00018 -0.00010 2.10562 A1 2.08419 0.00034 -0.00114 0.00104 -0.00011 2.08408 A2 2.10553 0.00009 0.00294 -0.00164 0.00130 2.10683 A3 2.09343 -0.00042 -0.00182 0.00059 -0.00122 2.09221 A4 2.09533 0.00008 -0.00238 0.00163 -0.00074 2.09459 A5 2.09899 -0.00001 0.00234 -0.00159 0.00075 2.09974 A6 2.08887 -0.00007 0.00003 -0.00004 -0.00001 2.08885 A7 2.13151 0.00056 0.00554 -0.00298 0.00257 2.13408 A8 2.08606 -0.00012 -0.00226 0.00180 -0.00046 2.08559 A9 2.06539 -0.00044 -0.00333 0.00115 -0.00219 2.06320 A10 2.02787 -0.00140 -0.00498 0.00172 -0.00327 2.02460 A11 2.04971 -0.00378 -0.02458 0.01151 -0.01309 2.03662 A12 2.20329 0.00518 0.02942 -0.01251 0.01690 2.22020 A13 2.13651 0.00008 -0.00241 0.00190 -0.00050 2.13602 A14 2.11844 0.00524 0.01694 -0.00427 0.01268 2.13112 A15 2.02618 -0.00532 -0.01411 0.00220 -0.01190 2.01427 A16 2.09019 0.00032 0.00525 -0.00342 0.00182 2.09201 A17 2.12086 -0.00035 -0.00169 0.00022 -0.00147 2.11940 A18 2.07203 0.00003 -0.00361 0.00318 -0.00044 2.07160 A19 2.05456 -0.00002 0.00507 -0.00521 -0.00016 2.05440 A20 2.05215 -0.00411 -0.00887 -0.00263 -0.01152 2.04063 A21 2.17494 0.00417 0.00415 0.00828 0.01241 2.18735 A22 2.23513 0.00400 0.02298 -0.00669 0.01633 2.25145 A23 1.99374 -0.00182 -0.01358 0.00530 -0.00825 1.98549 A24 2.05086 -0.00222 -0.01065 0.00188 -0.00874 2.04212 A25 2.09337 -0.00011 -0.00398 0.00280 -0.00118 2.09218 A26 2.15747 0.00061 0.00467 -0.00256 0.00210 2.15958 A27 2.03227 -0.00051 -0.00068 -0.00034 -0.00102 2.03125 A28 2.16396 0.00141 0.00399 0.00100 0.00513 2.16909 A29 1.99596 0.00103 0.00350 0.00235 0.00598 2.00194 A30 2.11039 -0.00053 0.00139 0.00022 0.00175 2.11215 D1 0.01555 0.00016 0.00091 -0.00041 0.00051 0.01606 D2 -3.12856 -0.00001 -0.00143 -0.00051 -0.00196 -3.13053 D3 -3.13529 0.00005 -0.00144 -0.00107 -0.00249 -3.13778 D4 0.00378 -0.00012 -0.00379 -0.00117 -0.00496 -0.00118 D5 0.00145 0.00009 -0.00023 0.00195 0.00175 0.00321 D6 3.12798 -0.00019 -0.00364 -0.00032 -0.00395 3.12404 D7 -3.13096 0.00021 0.00208 0.00262 0.00471 -3.12625 D8 -0.00443 -0.00008 -0.00134 0.00034 -0.00099 -0.00542 D9 -0.00260 -0.00001 0.00068 0.00034 0.00099 -0.00161 D10 3.11588 -0.00021 -0.00162 -0.00144 -0.00311 3.11276 D11 3.14150 0.00016 0.00301 0.00045 0.00345 -3.13824 D12 -0.02321 -0.00004 0.00070 -0.00133 -0.00065 -0.02387 D13 -0.02618 -0.00030 -0.00269 -0.00175 -0.00440 -0.03058 D14 3.04701 0.00001 -0.00337 0.00830 0.00480 3.05181 D15 3.13827 -0.00010 -0.00042 0.00000 -0.00037 3.13790 D16 -0.07172 0.00021 -0.00111 0.01005 0.00883 -0.06290 D17 0.04384 0.00055 0.00323 0.00345 0.00669 0.05053 D18 -3.02615 0.00074 -0.00426 0.00633 0.00214 -3.02401 D19 -3.02247 0.00064 0.00671 -0.00875 -0.00217 -3.02464 D20 0.19072 0.00083 -0.00079 -0.00588 -0.00671 0.18401 D21 -2.57322 0.00107 0.03594 -0.02363 0.01229 -2.56094 D22 0.47600 0.00036 0.01997 -0.01682 0.00311 0.47912 D23 0.49226 0.00107 0.03322 -0.01167 0.02158 0.51384 D24 -2.74170 0.00036 0.01725 -0.00487 0.01240 -2.72930 D25 -0.03249 -0.00046 -0.00203 -0.00355 -0.00560 -0.03809 D26 3.12374 -0.00019 0.00128 -0.00132 -0.00005 3.12370 D27 3.04104 -0.00025 0.00610 -0.00654 -0.00042 3.04062 D28 -0.08591 0.00002 0.00940 -0.00430 0.00514 -0.08078 D29 0.74715 0.00007 -0.09195 0.03221 -0.05975 0.68740 D30 -2.45095 0.00088 -0.08472 0.04077 -0.04397 -2.49491 D31 -2.32714 0.00007 -0.09929 0.03491 -0.06436 -2.39150 D32 0.75794 0.00088 -0.09206 0.04346 -0.04858 0.70936 D33 3.05977 -0.00070 -0.01165 0.00794 -0.00371 3.05606 D34 -0.06820 0.00003 -0.01313 0.01677 0.00365 -0.06455 D35 0.01315 -0.00000 0.00483 0.00081 0.00564 0.01879 D36 -3.11482 0.00072 0.00336 0.00964 0.01300 -3.10182 D37 -3.00102 -0.00607 -0.08685 -0.00935 -0.09621 -3.09723 D38 -0.03026 0.00645 0.05712 0.01416 0.07128 0.04102 D39 0.12790 -0.00674 -0.08544 -0.01758 -0.10302 0.02489 D40 3.09867 0.00578 0.05853 0.00593 0.06447 -3.12005 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.147237 0.001800 NO RMS Displacement 0.041275 0.001200 NO Predicted change in Energy=-2.994859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004065 0.095706 -0.009648 2 6 0 -0.041238 -0.015686 1.380109 3 6 0 1.145150 -0.109973 2.103315 4 6 0 2.407997 -0.099533 1.480768 5 6 0 2.402421 -0.026197 0.072642 6 6 0 1.226016 0.092027 -0.663540 7 1 0 1.292401 0.160502 -1.742885 8 7 0 3.638464 -0.153139 -0.724505 9 8 0 4.468608 -0.981382 -0.362263 10 8 0 3.729798 0.554352 -1.727517 11 6 0 3.581060 -0.088169 2.366990 12 6 0 4.778272 0.495694 2.179170 13 6 0 5.782617 0.470510 3.254113 14 8 0 6.870527 1.009359 3.187627 15 1 0 5.474007 -0.089371 4.166714 16 1 0 5.058843 1.016461 1.269016 17 1 0 3.401744 -0.548985 3.339516 18 1 0 1.107454 -0.169255 3.187549 19 1 0 -0.992485 -0.024736 1.903885 20 1 0 -0.921651 0.173447 -0.584324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.414045 1.392636 0.000000 4 C 2.842095 2.452737 1.407997 0.000000 5 C 2.410976 2.771471 2.389850 1.410046 0.000000 6 C 1.393086 2.407080 2.775397 2.455979 1.392792 7 H 2.165441 3.400402 3.858510 3.421128 2.136150 8 N 3.720344 4.241286 3.770284 2.525897 1.476266 9 O 4.614029 4.930227 4.228924 2.901816 2.317466 10 O 4.135598 4.919655 4.668727 3.530980 2.310745 11 C 4.305269 3.755028 2.450236 1.470236 2.580130 12 C 5.274624 4.911994 3.684041 2.541705 3.217841 13 C 6.654195 6.137228 4.813252 3.854577 4.668427 14 O 7.636580 7.217364 5.933681 4.904812 5.544320 15 H 6.890975 6.179687 4.795523 4.076129 5.118600 16 H 5.302435 5.204662 4.157151 2.883967 3.094355 17 H 4.819965 3.997226 2.610199 2.155106 3.456071 18 H 3.395254 2.147071 1.086507 2.146945 3.376396 19 H 2.157102 1.085952 2.148610 3.427521 3.857310 20 H 1.085477 2.160994 3.402264 3.927555 3.394247 6 7 8 9 10 6 C 0.000000 7 H 1.083551 0.000000 8 N 2.425640 2.576718 0.000000 9 O 3.428903 3.646684 1.227333 0.000000 10 O 2.759478 2.469060 1.230820 2.183630 0.000000 11 C 3.842241 4.710719 3.092711 3.005727 4.147282 12 C 4.567545 5.257962 3.186138 2.955762 4.045361 13 C 6.021119 6.725187 4.562427 4.112516 5.388667 14 O 6.894454 7.493063 5.205998 4.725885 5.850628 15 H 6.435036 7.243730 5.224683 4.724209 6.180502 16 H 4.390890 4.897989 2.712852 2.645908 3.310456 17 H 4.600994 5.548289 4.090110 3.876640 5.196134 18 H 3.861762 4.944909 4.659446 4.955610 5.617666 19 H 3.395151 4.307430 5.326407 5.989502 5.985180 20 H 2.150669 2.498892 4.573943 5.517049 4.804994 11 12 13 14 15 11 C 0.000000 12 C 1.345173 0.000000 13 C 2.438435 1.471342 0.000000 14 O 3.563510 2.378733 1.215865 0.000000 15 H 2.611945 2.185562 1.114247 2.028814 0.000000 16 H 2.146998 1.085495 2.182320 2.638810 3.129198 17 H 1.091014 2.081487 2.591375 3.805780 2.278108 18 H 2.607416 3.864439 4.719204 5.882359 4.475705 19 H 4.597369 5.800712 6.926066 8.033947 6.851284 20 H 5.390094 6.342702 7.731045 8.697379 7.971567 16 17 18 19 20 16 H 0.000000 17 H 3.079541 0.000000 18 H 4.549744 2.330463 0.000000 19 H 6.172983 4.652432 2.465446 0.000000 20 H 6.317583 5.883042 4.296712 2.497094 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.214655 -0.601730 -0.273758 2 6 0 2.616079 -1.845946 -0.076653 3 6 0 1.243755 -1.931529 0.144334 4 6 0 0.415626 -0.793390 0.180342 5 6 0 1.063835 0.448136 0.017038 6 6 0 2.431182 0.549250 -0.227930 7 1 0 2.864577 1.533465 -0.360493 8 7 0 0.352319 1.731711 0.176849 9 8 0 -0.472902 1.818019 1.081231 10 8 0 0.670910 2.644103 -0.585358 11 6 0 -1.029691 -1.032040 0.305640 12 6 0 -2.052182 -0.323352 -0.205987 13 6 0 -3.432408 -0.806577 -0.043761 14 8 0 -4.410381 -0.254983 -0.510280 15 1 0 -3.530812 -1.743731 0.550886 16 1 0 -1.926639 0.599564 -0.763449 17 1 0 -1.278782 -1.964525 0.814303 18 1 0 0.781956 -2.906949 0.270013 19 1 0 3.214669 -2.751749 -0.099093 20 1 0 4.282690 -0.522095 -0.450450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841393 0.5435340 0.4029531 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.8951057464 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Lowest energy guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999868 -0.004588 -0.000831 -0.015536 Ang= -1.86 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999941 0.001651 0.001026 0.010725 Ang= 1.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.461235183 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079645 0.000006628 -0.000018288 2 6 -0.000081285 -0.000040194 0.000058882 3 6 0.000270109 0.000136798 -0.000072094 4 6 -0.000372484 -0.000419164 0.000549449 5 6 -0.000345718 -0.000094655 -0.000263269 6 6 0.000358667 -0.000024981 0.000281506 7 1 -0.000046765 0.000023222 -0.000109104 8 7 -0.000515834 0.000448799 -0.000150774 9 8 0.000345819 -0.000218496 -0.000532304 10 8 0.000377589 -0.000247005 0.000124580 11 6 -0.000269433 0.000236854 -0.000121268 12 6 0.000218314 0.000130148 0.000353161 13 6 0.000147766 -0.000168608 -0.000062997 14 8 -0.000048553 0.000029871 -0.000089788 15 1 -0.000140530 0.000081213 -0.000075052 16 1 0.000083118 0.000085696 0.000084594 17 1 -0.000072467 -0.000000134 0.000024991 18 1 0.000005244 0.000040185 0.000030963 19 1 0.000000484 -0.000008734 0.000002857 20 1 0.000006312 0.000002556 -0.000016047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549449 RMS 0.000214984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817496 RMS 0.000220811 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 Update second derivatives using D2CorX and points 3 4 5 7 6 8 DE= -2.84D-04 DEPred=-2.99D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.4704D-01 5.1866D-01 Trust test= 9.47D-01 RLast= 1.73D-01 DXMaxT set to 3.47D-01 ITU= 1 -1 1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01140 0.01239 0.01682 0.01740 Eigenvalues --- 0.01916 0.02006 0.02060 0.02123 0.02125 Eigenvalues --- 0.02169 0.02176 0.02189 0.02207 0.02752 Eigenvalues --- 0.07667 0.11167 0.14533 0.15978 0.15995 Eigenvalues --- 0.15998 0.16002 0.16038 0.16077 0.20376 Eigenvalues --- 0.21639 0.21992 0.22015 0.22331 0.23467 Eigenvalues --- 0.24441 0.24774 0.30127 0.32298 0.34167 Eigenvalues --- 0.35157 0.35268 0.35300 0.35341 0.35409 Eigenvalues --- 0.35614 0.35705 0.36931 0.37792 0.41642 Eigenvalues --- 0.45131 0.45610 0.46601 0.48169 0.52832 Eigenvalues --- 0.56013 0.90085 0.91279 0.96789 RFO step: Lambda=-2.38784984D-05 EMin= 4.01716975D-03 Quartic linear search produced a step of -0.03083. Iteration 1 RMS(Cart)= 0.00931423 RMS(Int)= 0.00009994 Iteration 2 RMS(Cart)= 0.00010685 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00002 0.00003 0.00016 0.00019 2.63581 R2 2.63255 -0.00003 -0.00008 0.00028 0.00019 2.63274 R3 2.05125 0.00000 -0.00000 0.00001 0.00000 2.05126 R4 2.63170 -0.00004 -0.00004 0.00021 0.00016 2.63186 R5 2.05215 0.00000 -0.00000 -0.00001 -0.00001 2.05214 R6 2.66073 -0.00023 0.00010 -0.00086 -0.00076 2.65997 R7 2.05320 0.00003 0.00000 0.00009 0.00009 2.05329 R8 2.66460 0.00070 0.00010 0.00038 0.00049 2.66509 R9 2.77834 0.00001 0.00007 -0.00102 -0.00096 2.77739 R10 2.63199 -0.00033 0.00000 -0.00126 -0.00125 2.63074 R11 2.78974 0.00048 0.00014 0.00029 0.00042 2.79016 R12 2.04761 0.00011 0.00001 0.00041 0.00042 2.04803 R13 2.31932 0.00022 0.00001 0.00019 0.00020 2.31952 R14 2.32591 -0.00022 0.00000 -0.00013 -0.00013 2.32578 R15 2.54201 0.00027 0.00001 0.00056 0.00058 2.54258 R16 2.06172 0.00003 0.00002 -0.00009 -0.00008 2.06164 R17 2.78043 -0.00019 0.00003 -0.00049 -0.00047 2.77996 R18 2.05129 -0.00001 -0.00003 0.00029 0.00026 2.05155 R19 2.29765 -0.00003 -0.00000 -0.00003 -0.00004 2.29761 R20 2.10562 -0.00006 0.00001 -0.00019 -0.00019 2.10544 A1 2.08408 0.00008 -0.00005 0.00049 0.00044 2.08452 A2 2.10683 -0.00002 0.00009 -0.00019 -0.00010 2.10673 A3 2.09221 -0.00006 -0.00004 -0.00029 -0.00033 2.09188 A4 2.09459 -0.00007 -0.00008 0.00001 -0.00007 2.09452 A5 2.09974 0.00004 0.00008 -0.00005 0.00003 2.09976 A6 2.08885 0.00003 0.00000 0.00003 0.00003 2.08888 A7 2.13408 0.00007 0.00016 -0.00079 -0.00063 2.13345 A8 2.08559 -0.00003 -0.00008 0.00038 0.00030 2.08589 A9 2.06320 -0.00004 -0.00008 0.00041 0.00033 2.06354 A10 2.02460 0.00002 -0.00011 0.00074 0.00062 2.02522 A11 2.03662 -0.00051 -0.00066 0.00190 0.00124 2.03786 A12 2.22020 0.00048 0.00075 -0.00299 -0.00224 2.21795 A13 2.13602 -0.00023 -0.00009 0.00021 0.00012 2.13614 A14 2.13112 0.00082 0.00034 0.00040 0.00074 2.13186 A15 2.01427 -0.00059 -0.00024 -0.00039 -0.00064 2.01363 A16 2.09201 0.00013 0.00017 -0.00068 -0.00051 2.09150 A17 2.11940 -0.00012 -0.00003 0.00001 -0.00002 2.11938 A18 2.07160 -0.00001 -0.00014 0.00067 0.00053 2.07213 A19 2.05440 0.00054 0.00022 0.00056 0.00078 2.05518 A20 2.04063 0.00021 -0.00003 0.00086 0.00083 2.04146 A21 2.18735 -0.00075 -0.00020 -0.00144 -0.00165 2.18571 A22 2.25145 0.00048 0.00049 -0.00142 -0.00093 2.25053 A23 1.98549 -0.00030 -0.00033 0.00059 0.00026 1.98575 A24 2.04212 -0.00018 -0.00019 0.00111 0.00092 2.04304 A25 2.09218 0.00002 -0.00014 0.00076 0.00062 2.09281 A26 2.15958 0.00012 0.00014 0.00007 0.00020 2.15978 A27 2.03125 -0.00014 0.00000 -0.00079 -0.00079 2.03046 A28 2.16909 -0.00006 0.00001 -0.00007 -0.00006 2.16903 A29 2.00194 -0.00012 -0.00003 -0.00084 -0.00086 2.00108 A30 2.11215 0.00018 0.00001 0.00090 0.00091 2.11306 D1 0.01606 0.00002 0.00002 0.00043 0.00046 0.01652 D2 -3.13053 -0.00002 -0.00000 -0.00118 -0.00118 -3.13171 D3 -3.13778 0.00003 0.00001 0.00184 0.00186 -3.13592 D4 -0.00118 -0.00000 -0.00001 0.00023 0.00021 -0.00096 D5 0.00321 0.00004 -0.00006 0.00199 0.00193 0.00514 D6 3.12404 0.00002 -0.00004 0.00200 0.00196 3.12600 D7 -3.12625 0.00002 -0.00006 0.00060 0.00054 -3.12570 D8 -0.00542 0.00001 -0.00003 0.00060 0.00057 -0.00485 D9 -0.00161 -0.00005 -0.00000 -0.00275 -0.00276 -0.00436 D10 3.11276 -0.00006 0.00003 -0.00271 -0.00269 3.11007 D11 -3.13824 -0.00001 0.00002 -0.00115 -0.00112 -3.13936 D12 -0.02387 -0.00003 0.00005 -0.00111 -0.00106 -0.02492 D13 -0.03058 0.00002 0.00002 0.00247 0.00249 -0.02809 D14 3.05181 -0.00007 -0.00029 -0.00342 -0.00372 3.04808 D15 3.13790 0.00004 -0.00001 0.00243 0.00243 3.14033 D16 -0.06290 -0.00006 -0.00032 -0.00345 -0.00379 -0.06668 D17 0.05053 0.00003 -0.00007 0.00006 -0.00000 0.05053 D18 -3.02401 -0.00001 -0.00025 -0.00401 -0.00426 -3.02826 D19 -3.02464 0.00018 0.00036 0.00646 0.00680 -3.01784 D20 0.18401 0.00014 0.00017 0.00239 0.00255 0.18656 D21 -2.56094 0.00013 0.00117 -0.00251 -0.00133 -2.56227 D22 0.47912 0.00012 0.00077 0.00110 0.00186 0.48098 D23 0.51384 0.00000 0.00077 -0.00898 -0.00820 0.50563 D24 -2.72930 -0.00001 0.00036 -0.00537 -0.00501 -2.73430 D25 -0.03809 -0.00005 0.00009 -0.00224 -0.00216 -0.04025 D26 3.12370 -0.00004 0.00006 -0.00224 -0.00218 3.12151 D27 3.04062 0.00003 0.00028 0.00160 0.00187 3.04249 D28 -0.08078 0.00004 0.00025 0.00160 0.00185 -0.07893 D29 0.68740 0.00032 -0.00213 0.02895 0.02682 0.71422 D30 -2.49491 0.00009 -0.00231 0.02817 0.02586 -2.46906 D31 -2.39150 0.00028 -0.00231 0.02513 0.02283 -2.36868 D32 0.70936 0.00005 -0.00248 0.02434 0.02186 0.73123 D33 3.05606 0.00007 -0.00039 0.00459 0.00420 3.06026 D34 -0.06455 0.00003 -0.00068 0.00254 0.00186 -0.06269 D35 0.01879 0.00009 0.00004 0.00091 0.00095 0.01974 D36 -3.10182 0.00005 -0.00026 -0.00114 -0.00139 -3.10321 D37 -3.09723 -0.00001 -0.00079 -0.00146 -0.00225 -3.09947 D38 0.04102 -0.00011 0.00027 -0.00440 -0.00413 0.03690 D39 0.02489 0.00003 -0.00052 0.00045 -0.00006 0.02482 D40 -3.12005 -0.00007 0.00054 -0.00248 -0.00194 -3.12199 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.038824 0.001800 NO RMS Displacement 0.009315 0.001200 NO Predicted change in Energy=-1.232786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002562 0.094980 -0.010176 2 6 0 -0.042465 -0.017463 1.379520 3 6 0 1.142635 -0.112001 2.104970 4 6 0 2.405817 -0.103982 1.483980 5 6 0 2.402814 -0.029717 0.075636 6 6 0 1.228591 0.091588 -0.662270 7 1 0 1.296674 0.162710 -1.741561 8 7 0 3.640255 -0.153580 -0.720242 9 8 0 4.459381 -1.000125 -0.375279 10 8 0 3.744447 0.574608 -1.706972 11 6 0 3.578564 -0.087660 2.369701 12 6 0 4.775822 0.495258 2.177115 13 6 0 5.783450 0.472813 3.248701 14 8 0 6.872127 1.009300 3.176275 15 1 0 5.475204 -0.081071 4.164956 16 1 0 5.055183 1.011844 1.264047 17 1 0 3.400391 -0.545339 3.343871 18 1 0 1.103312 -0.169578 3.189285 19 1 0 -0.994672 -0.025600 1.901552 20 1 0 -0.919029 0.174648 -0.586377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394809 0.000000 3 C 2.414158 1.392722 0.000000 4 C 2.841193 2.452036 1.407595 0.000000 5 C 2.410134 2.771219 2.390193 1.410304 0.000000 6 C 1.393189 2.407567 2.776050 2.455707 1.392128 7 H 2.165708 3.401014 3.859403 3.421321 2.136066 8 N 3.719689 4.241456 3.771162 2.526835 1.476490 9 O 4.608849 4.930675 4.235706 2.911536 2.318293 10 O 4.141164 4.921146 4.666022 3.526271 2.311467 11 C 4.303677 3.754629 2.450393 1.469729 2.578465 12 C 5.270428 4.910695 3.684293 2.540954 3.212939 13 C 6.651389 6.138037 4.815319 3.854263 4.663644 14 O 7.632221 7.217628 5.935663 4.904201 5.537894 15 H 6.889750 6.181211 4.797464 4.075451 5.115150 16 H 5.295760 5.201809 4.156707 2.883155 3.087431 17 H 4.820761 3.998823 2.611536 2.154801 3.455776 18 H 3.395512 2.147369 1.086554 2.146832 3.376844 19 H 2.157204 1.085948 2.148702 3.426928 3.857058 20 H 1.085479 2.161023 3.402348 3.926654 3.393327 6 7 8 9 10 6 C 0.000000 7 H 1.083772 0.000000 8 N 2.424787 2.575947 0.000000 9 O 3.422310 3.636156 1.227438 0.000000 10 O 2.766630 2.482428 1.230752 2.182732 0.000000 11 C 3.840228 4.708735 3.091262 3.023796 4.133447 12 C 4.561568 5.250817 3.178865 2.975066 4.019473 13 C 6.015628 6.717890 4.553918 4.129884 5.359720 14 O 6.886663 7.482480 5.194241 4.740535 5.815277 15 H 6.431614 7.239233 5.218952 4.742393 6.156702 16 H 4.381824 4.886829 2.701414 2.662778 3.276608 17 H 4.601256 5.548746 4.089991 3.893631 5.184947 18 H 3.862432 4.945811 4.660551 4.965795 5.612730 19 H 3.395558 4.307899 5.326606 5.990020 5.986731 20 H 2.150565 2.498786 4.573043 5.509259 4.812869 11 12 13 14 15 11 C 0.000000 12 C 1.345477 0.000000 13 C 2.438913 1.471094 0.000000 14 O 3.563908 2.378457 1.215845 0.000000 15 H 2.611557 2.184675 1.114148 2.029234 0.000000 16 H 2.147507 1.085632 2.181692 2.637785 3.128283 17 H 1.090973 2.082299 2.593195 3.807616 2.279161 18 H 2.608697 3.867017 4.724393 5.888051 4.480314 19 H 4.597554 5.800502 6.928648 8.036321 6.854587 20 H 5.388464 6.338059 7.727868 8.692313 7.970369 16 17 18 19 20 16 H 0.000000 17 H 3.080393 0.000000 18 H 4.551877 2.332738 0.000000 19 H 6.171179 4.654781 2.465871 0.000000 20 H 6.310006 5.884099 4.296973 2.497121 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.215914 -0.589093 -0.275683 2 6 0 2.624389 -1.836688 -0.077954 3 6 0 1.252641 -1.929800 0.144112 4 6 0 0.419730 -0.795774 0.183680 5 6 0 1.061194 0.449469 0.019814 6 6 0 2.426611 0.557986 -0.228945 7 1 0 2.854684 1.544457 -0.363817 8 7 0 0.343149 1.729893 0.177765 9 8 0 -0.462513 1.823541 1.099037 10 8 0 0.637356 2.634758 -0.602884 11 6 0 -1.024601 -1.039410 0.304735 12 6 0 -2.047663 -0.329828 -0.205310 13 6 0 -3.427690 -0.813574 -0.045205 14 8 0 -4.405623 -0.259541 -0.508857 15 1 0 -3.524970 -1.754568 0.543347 16 1 0 -1.922929 0.595915 -0.758517 17 1 0 -1.272143 -1.974013 0.810167 18 1 0 0.795611 -2.907769 0.267802 19 1 0 3.227726 -2.739283 -0.102263 20 1 0 4.283090 -0.503783 -0.454911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830691 0.5440237 0.4037258 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.9189962117 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000202 -0.000498 -0.001641 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -627.461247104 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038592 0.000003360 0.000061884 2 6 -0.000068274 0.000017566 -0.000030627 3 6 0.000025328 -0.000089251 -0.000094276 4 6 -0.000081293 0.000130952 0.000112284 5 6 -0.000000354 0.000024623 -0.000051799 6 6 0.000080454 -0.000081098 0.000035495 7 1 -0.000081673 0.000008275 -0.000007402 8 7 0.000136680 0.000139769 -0.000319735 9 8 0.000010294 -0.000157499 0.000152066 10 8 -0.000107544 -0.000001514 0.000151905 11 6 0.000100752 0.000030987 -0.000213426 12 6 0.000095849 -0.000163419 0.000037397 13 6 -0.000022176 0.000030174 0.000071334 14 8 -0.000011792 -0.000060244 -0.000059182 15 1 0.000001174 0.000007994 0.000004332 16 1 -0.000034004 0.000115231 0.000084649 17 1 -0.000002233 0.000047916 0.000083846 18 1 0.000009935 0.000007275 -0.000003950 19 1 -0.000003043 0.000004554 -0.000014340 20 1 -0.000009487 -0.000015652 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319735 RMS 0.000086803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293133 RMS 0.000064627 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 7 6 8 9 DE= -1.19D-05 DEPred=-1.23D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 5.8365D-01 1.5631D-01 Trust test= 9.67D-01 RLast= 5.21D-02 DXMaxT set to 3.47D-01 ITU= 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00349 0.01093 0.01239 0.01686 0.01880 Eigenvalues --- 0.01933 0.02001 0.02100 0.02121 0.02154 Eigenvalues --- 0.02171 0.02182 0.02195 0.02204 0.02753 Eigenvalues --- 0.07700 0.11182 0.14503 0.15873 0.15995 Eigenvalues --- 0.15997 0.16003 0.16037 0.16136 0.20042 Eigenvalues --- 0.21913 0.21975 0.22051 0.22824 0.23577 Eigenvalues --- 0.24427 0.24839 0.31244 0.32302 0.34348 Eigenvalues --- 0.35159 0.35265 0.35282 0.35341 0.35413 Eigenvalues --- 0.35626 0.35783 0.36939 0.38157 0.41665 Eigenvalues --- 0.45062 0.45611 0.46563 0.48137 0.51666 Eigenvalues --- 0.56023 0.89757 0.91192 0.96791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.65976390D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20884 -0.20884 Iteration 1 RMS(Cart)= 0.00347075 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00009 0.00004 -0.00016 -0.00012 2.63568 R2 2.63274 0.00004 0.00004 0.00011 0.00015 2.63290 R3 2.05126 0.00001 0.00000 0.00002 0.00002 2.05128 R4 2.63186 0.00003 0.00003 0.00006 0.00009 2.63195 R5 2.05214 -0.00000 -0.00000 -0.00001 -0.00001 2.05213 R6 2.65997 -0.00000 -0.00016 -0.00002 -0.00018 2.65979 R7 2.05329 -0.00000 0.00002 -0.00003 -0.00001 2.05328 R8 2.66509 0.00006 0.00010 -0.00004 0.00006 2.66515 R9 2.77739 0.00011 -0.00020 0.00024 0.00004 2.77743 R10 2.63074 0.00005 -0.00026 0.00018 -0.00008 2.63066 R11 2.79016 0.00004 0.00009 0.00003 0.00012 2.79028 R12 2.04803 0.00000 0.00009 -0.00002 0.00006 2.04810 R13 2.31952 0.00016 0.00004 0.00022 0.00026 2.31978 R14 2.32578 -0.00013 -0.00003 -0.00014 -0.00017 2.32561 R15 2.54258 -0.00002 0.00012 -0.00007 0.00005 2.54264 R16 2.06164 0.00006 -0.00002 0.00011 0.00010 2.06174 R17 2.77996 -0.00001 -0.00010 -0.00003 -0.00012 2.77984 R18 2.05155 -0.00003 0.00005 -0.00002 0.00003 2.05158 R19 2.29761 -0.00003 -0.00001 -0.00003 -0.00004 2.29758 R20 2.10544 -0.00000 -0.00004 -0.00001 -0.00005 2.10539 A1 2.08452 0.00000 0.00009 0.00003 0.00012 2.08464 A2 2.10673 -0.00001 -0.00002 -0.00007 -0.00009 2.10664 A3 2.09188 0.00000 -0.00007 0.00004 -0.00003 2.09185 A4 2.09452 -0.00003 -0.00001 -0.00014 -0.00016 2.09436 A5 2.09976 0.00000 0.00001 -0.00002 -0.00002 2.09975 A6 2.08888 0.00003 0.00001 0.00017 0.00018 2.08906 A7 2.13345 0.00008 -0.00013 0.00020 0.00007 2.13352 A8 2.08589 -0.00003 0.00006 -0.00004 0.00002 2.08591 A9 2.06354 -0.00005 0.00007 -0.00016 -0.00009 2.06345 A10 2.02522 -0.00004 0.00013 -0.00001 0.00011 2.02534 A11 2.03786 -0.00002 0.00026 0.00025 0.00051 2.03836 A12 2.21795 0.00006 -0.00047 0.00003 -0.00044 2.21751 A13 2.13614 -0.00005 0.00003 -0.00015 -0.00013 2.13601 A14 2.13186 -0.00002 0.00015 -0.00019 -0.00003 2.13182 A15 2.01363 0.00006 -0.00013 0.00026 0.00012 2.01375 A16 2.09150 0.00004 -0.00011 0.00011 0.00000 2.09150 A17 2.11938 -0.00010 -0.00000 -0.00057 -0.00058 2.11880 A18 2.07213 0.00006 0.00011 0.00047 0.00058 2.07271 A19 2.05518 -0.00014 0.00016 -0.00077 -0.00061 2.05458 A20 2.04146 -0.00008 0.00017 -0.00017 0.00000 2.04146 A21 2.18571 0.00021 -0.00034 0.00096 0.00061 2.18632 A22 2.25053 0.00029 -0.00019 0.00143 0.00124 2.25176 A23 1.98575 -0.00011 0.00005 -0.00073 -0.00067 1.98508 A24 2.04304 -0.00018 0.00019 -0.00064 -0.00045 2.04260 A25 2.09281 -0.00003 0.00013 -0.00002 0.00011 2.09291 A26 2.15978 0.00004 0.00004 0.00005 0.00010 2.15988 A27 2.03046 -0.00001 -0.00016 -0.00005 -0.00022 2.03024 A28 2.16903 -0.00006 -0.00001 -0.00032 -0.00033 2.16870 A29 2.00108 0.00004 -0.00018 0.00022 0.00004 2.00112 A30 2.11306 0.00003 0.00019 0.00011 0.00030 2.11336 D1 0.01652 -0.00001 0.00010 -0.00044 -0.00035 0.01618 D2 -3.13171 0.00001 -0.00025 0.00038 0.00013 -3.13158 D3 -3.13592 -0.00002 0.00039 -0.00097 -0.00058 -3.13650 D4 -0.00096 -0.00000 0.00004 -0.00015 -0.00011 -0.00107 D5 0.00514 -0.00001 0.00040 -0.00050 -0.00010 0.00504 D6 3.12600 -0.00001 0.00041 -0.00031 0.00010 3.12609 D7 -3.12570 0.00000 0.00011 0.00002 0.00014 -3.12556 D8 -0.00485 0.00000 0.00012 0.00021 0.00033 -0.00451 D9 -0.00436 0.00002 -0.00058 0.00109 0.00051 -0.00385 D10 3.11007 0.00002 -0.00056 0.00106 0.00049 3.11057 D11 -3.13936 0.00001 -0.00023 0.00027 0.00004 -3.13932 D12 -0.02492 0.00000 -0.00022 0.00024 0.00002 -0.02490 D13 -0.02809 -0.00002 0.00052 -0.00073 -0.00021 -0.02830 D14 3.04808 0.00004 -0.00078 0.00327 0.00249 3.05057 D15 3.14033 -0.00002 0.00051 -0.00071 -0.00020 3.14013 D16 -0.06668 0.00005 -0.00079 0.00329 0.00250 -0.06418 D17 0.05053 0.00000 -0.00000 -0.00025 -0.00025 0.05028 D18 -3.02826 0.00003 -0.00089 0.00143 0.00054 -3.02772 D19 -3.01784 -0.00006 0.00142 -0.00474 -0.00332 -3.02115 D20 0.18656 -0.00003 0.00053 -0.00306 -0.00253 0.18403 D21 -2.56227 -0.00003 -0.00028 -0.00352 -0.00380 -2.56606 D22 0.48098 -0.00004 0.00039 -0.00273 -0.00234 0.47864 D23 0.50563 0.00003 -0.00171 0.00099 -0.00072 0.50491 D24 -2.73430 0.00003 -0.00105 0.00177 0.00073 -2.73358 D25 -0.04025 0.00001 -0.00045 0.00086 0.00041 -0.03985 D26 3.12151 0.00001 -0.00046 0.00069 0.00023 3.12175 D27 3.04249 -0.00002 0.00039 -0.00072 -0.00033 3.04216 D28 -0.07893 -0.00002 0.00039 -0.00089 -0.00051 -0.07944 D29 0.71422 0.00000 0.00560 -0.00012 0.00548 0.71971 D30 -2.46906 0.00002 0.00540 0.00030 0.00570 -2.46336 D31 -2.36868 0.00003 0.00477 0.00146 0.00622 -2.36245 D32 0.73123 0.00005 0.00457 0.00188 0.00644 0.73767 D33 3.06026 0.00004 0.00088 0.00206 0.00294 3.06320 D34 -0.06269 0.00008 0.00039 0.00344 0.00382 -0.05887 D35 0.01974 0.00004 0.00020 0.00125 0.00145 0.02119 D36 -3.10321 0.00007 -0.00029 0.00263 0.00234 -3.10088 D37 -3.09947 -0.00005 -0.00047 -0.00312 -0.00359 -3.10307 D38 0.03690 0.00001 -0.00086 -0.00201 -0.00288 0.03402 D39 0.02482 -0.00008 -0.00001 -0.00440 -0.00441 0.02041 D40 -3.12199 -0.00002 -0.00041 -0.00329 -0.00370 -3.12569 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.015930 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-1.830192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003114 0.091933 -0.010655 2 6 0 -0.043279 -0.018418 1.379135 3 6 0 1.141892 -0.109976 2.104943 4 6 0 2.405134 -0.100331 1.484311 5 6 0 2.402517 -0.027904 0.075837 6 6 0 1.228262 0.089886 -0.662506 7 1 0 1.295835 0.159583 -1.741955 8 7 0 3.640483 -0.151101 -0.719442 9 8 0 4.457637 -1.000357 -0.375979 10 8 0 3.746744 0.580275 -1.703478 11 6 0 3.578120 -0.084141 2.369757 12 6 0 4.776773 0.496001 2.177274 13 6 0 5.784884 0.469907 3.248235 14 8 0 6.876125 1.000870 3.174039 15 1 0 5.474706 -0.081731 4.165161 16 1 0 5.056830 1.013622 1.264988 17 1 0 3.399164 -0.541132 3.344163 18 1 0 1.102489 -0.166410 3.189308 19 1 0 -0.995657 -0.027676 1.900826 20 1 0 -0.919604 0.168733 -0.587230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394744 0.000000 3 C 2.414034 1.392770 0.000000 4 C 2.841047 2.452040 1.407501 0.000000 5 C 2.410167 2.771389 2.390226 1.410337 0.000000 6 C 1.393269 2.407664 2.776000 2.455612 1.392085 7 H 2.165466 3.400899 3.859402 3.421533 2.136414 8 N 3.719844 4.241667 3.771180 2.526893 1.476552 9 O 4.607045 4.929795 4.235790 2.912644 2.318043 10 O 4.143134 4.921912 4.665380 3.524931 2.311448 11 C 4.303789 3.755021 2.450715 1.469753 2.578230 12 C 5.272346 4.912694 3.685757 2.541748 3.213660 13 C 6.653131 6.139990 4.816716 3.854778 4.663939 14 O 7.634944 7.220719 5.937876 4.904853 5.538086 15 H 6.890146 6.181756 4.797768 4.075485 5.115057 16 H 5.299039 5.204734 4.158695 2.884526 3.089374 17 H 4.819862 3.998122 2.610908 2.154403 3.455236 18 H 3.395418 2.147419 1.086547 2.146687 3.376826 19 H 2.157129 1.085942 2.148849 3.426972 3.857223 20 H 1.085491 2.160918 3.402240 3.926520 3.393348 6 7 8 9 10 6 C 0.000000 7 H 1.083806 0.000000 8 N 2.424898 2.576710 0.000000 9 O 3.420467 3.634329 1.227577 0.000000 10 O 2.768909 2.487051 1.230662 2.183122 0.000000 11 C 3.840148 4.708970 3.090553 3.025238 4.130511 12 C 4.563027 5.252663 3.178185 2.976582 4.016006 13 C 6.016736 6.719365 4.552644 4.130156 5.355899 14 O 6.888202 7.484277 5.191879 4.738841 5.810343 15 H 6.431804 7.239836 5.218097 4.743444 6.153457 16 H 4.384798 4.890417 2.701958 2.666068 3.273515 17 H 4.600477 5.548296 4.089406 3.894959 5.182378 18 H 3.862379 4.945807 4.660469 4.966262 5.611503 19 H 3.395629 4.307650 5.326803 5.989020 5.987568 20 H 2.150630 2.498328 4.573201 5.506916 4.815618 11 12 13 14 15 11 C 0.000000 12 C 1.345505 0.000000 13 C 2.438954 1.471028 0.000000 14 O 3.563840 2.378173 1.215827 0.000000 15 H 2.611613 2.184623 1.114122 2.029366 0.000000 16 H 2.147599 1.085647 2.181504 2.637133 3.128167 17 H 1.091024 2.082086 2.592886 3.807357 2.278807 18 H 2.609057 3.868251 4.725800 5.890471 4.480596 19 H 4.598100 5.802725 6.931005 8.040145 6.855343 20 H 5.388621 6.340213 7.729920 8.695573 7.970894 16 17 18 19 20 16 H 0.000000 17 H 3.080274 0.000000 18 H 4.553273 2.332190 0.000000 19 H 6.174236 4.654171 2.466100 0.000000 20 H 6.313661 5.883155 4.296908 2.496954 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.217849 -0.585772 -0.271517 2 6 0 2.627379 -1.834310 -0.077074 3 6 0 1.255116 -1.929201 0.141324 4 6 0 0.420778 -0.796301 0.179724 5 6 0 1.061057 0.449988 0.018920 6 6 0 2.427038 0.560401 -0.225633 7 1 0 2.854919 1.547303 -0.358208 8 7 0 0.340959 1.729330 0.176867 9 8 0 -0.462557 1.822053 1.100289 10 8 0 0.631357 2.633521 -0.605845 11 6 0 -1.023459 -1.040997 0.300037 12 6 0 -2.047962 -0.331368 -0.207117 13 6 0 -3.427430 -0.815636 -0.044401 14 8 0 -4.406611 -0.259279 -0.502555 15 1 0 -3.522926 -1.758687 0.541092 16 1 0 -1.924879 0.594494 -0.760526 17 1 0 -1.269861 -1.976782 0.803947 18 1 0 0.798872 -2.907789 0.262943 19 1 0 3.231967 -2.736078 -0.100667 20 1 0 4.285482 -0.498958 -0.447339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842979 0.5438365 0.4036620 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.9030943133 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 -0.000069 -0.000394 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249348 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026861 -0.000003240 0.000022084 2 6 -0.000012111 -0.000001123 -0.000007384 3 6 -0.000038005 -0.000012182 -0.000048485 4 6 0.000081844 0.000035251 0.000018161 5 6 -0.000049621 0.000003951 -0.000048155 6 6 0.000026217 -0.000009571 0.000014890 7 1 -0.000027422 0.000002015 0.000002462 8 7 0.000152883 0.000019542 -0.000080006 9 8 -0.000061453 0.000012555 0.000009974 10 8 -0.000067743 -0.000034901 0.000103231 11 6 0.000035699 0.000003861 -0.000083044 12 6 -0.000057444 -0.000043633 -0.000030392 13 6 -0.000029205 0.000017991 0.000014736 14 8 0.000015994 -0.000026680 0.000007334 15 1 0.000022520 0.000000074 0.000021375 16 1 -0.000003263 0.000014998 0.000026276 17 1 0.000028853 0.000020593 0.000059302 18 1 0.000003157 0.000000198 0.000004397 19 1 0.000004388 0.000006096 -0.000001441 20 1 0.000001573 -0.000005793 -0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152883 RMS 0.000039664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109342 RMS 0.000027691 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 7 6 8 9 10 DE= -2.24D-06 DEPred=-1.83D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.8365D-01 5.0701D-02 Trust test= 1.23D+00 RLast= 1.69D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00295 0.01002 0.01256 0.01669 0.01843 Eigenvalues --- 0.01938 0.02025 0.02102 0.02119 0.02160 Eigenvalues --- 0.02170 0.02176 0.02191 0.02203 0.02819 Eigenvalues --- 0.07686 0.11181 0.14759 0.15765 0.15996 Eigenvalues --- 0.16000 0.16004 0.16047 0.16219 0.20206 Eigenvalues --- 0.21112 0.22011 0.22059 0.22320 0.23508 Eigenvalues --- 0.24507 0.24918 0.30776 0.32308 0.34425 Eigenvalues --- 0.35180 0.35243 0.35272 0.35342 0.35416 Eigenvalues --- 0.35637 0.35805 0.37066 0.38194 0.41743 Eigenvalues --- 0.45078 0.45616 0.46541 0.48156 0.51630 Eigenvalues --- 0.56325 0.89807 0.91525 0.96811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-6.88953807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41506 -0.35070 -0.06436 Iteration 1 RMS(Cart)= 0.00203396 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63568 -0.00003 -0.00004 -0.00006 -0.00010 2.63559 R2 2.63290 0.00001 0.00008 -0.00000 0.00007 2.63297 R3 2.05128 0.00000 0.00001 -0.00000 0.00001 2.05129 R4 2.63195 -0.00000 0.00005 -0.00003 0.00002 2.63197 R5 2.05213 -0.00000 -0.00001 -0.00001 -0.00002 2.05211 R6 2.65979 0.00003 -0.00012 0.00014 0.00001 2.65980 R7 2.05328 0.00000 0.00000 0.00002 0.00002 2.05330 R8 2.66515 0.00001 0.00006 -0.00000 0.00005 2.66520 R9 2.77743 0.00002 -0.00004 0.00003 -0.00002 2.77741 R10 2.63066 0.00002 -0.00011 0.00006 -0.00005 2.63061 R11 2.79028 0.00000 0.00008 -0.00005 0.00002 2.79030 R12 2.04810 -0.00000 0.00005 -0.00003 0.00002 2.04812 R13 2.31978 -0.00005 0.00012 -0.00015 -0.00003 2.31975 R14 2.32561 -0.00011 -0.00008 -0.00010 -0.00018 2.32543 R15 2.54264 -0.00007 0.00006 -0.00017 -0.00011 2.54252 R16 2.06174 0.00004 0.00003 0.00011 0.00014 2.06188 R17 2.77984 0.00004 -0.00008 0.00017 0.00009 2.77993 R18 2.05158 -0.00002 0.00003 -0.00006 -0.00003 2.05155 R19 2.29758 0.00000 -0.00002 0.00001 -0.00001 2.29757 R20 2.10539 0.00001 -0.00003 0.00006 0.00003 2.10541 A1 2.08464 -0.00001 0.00008 -0.00009 -0.00001 2.08463 A2 2.10664 0.00001 -0.00005 0.00010 0.00005 2.10669 A3 2.09185 -0.00000 -0.00003 -0.00000 -0.00003 2.09182 A4 2.09436 -0.00001 -0.00007 -0.00001 -0.00008 2.09429 A5 2.09975 0.00000 -0.00001 0.00003 0.00002 2.09977 A6 2.08906 0.00000 0.00008 -0.00002 0.00005 2.08911 A7 2.13352 0.00004 -0.00001 0.00018 0.00017 2.13369 A8 2.08591 -0.00002 0.00003 -0.00008 -0.00005 2.08586 A9 2.06345 -0.00002 -0.00002 -0.00010 -0.00011 2.06333 A10 2.02534 -0.00004 0.00009 -0.00023 -0.00014 2.02519 A11 2.03836 -0.00001 0.00029 -0.00006 0.00023 2.03859 A12 2.21751 0.00005 -0.00033 0.00029 -0.00004 2.21747 A13 2.13601 -0.00000 -0.00005 0.00007 0.00002 2.13603 A14 2.13182 -0.00003 0.00003 -0.00020 -0.00017 2.13165 A15 2.01375 0.00003 0.00001 0.00015 0.00016 2.01392 A16 2.09150 0.00002 -0.00003 0.00008 0.00005 2.09155 A17 2.11880 -0.00004 -0.00024 -0.00009 -0.00033 2.11847 A18 2.07271 0.00002 0.00027 0.00001 0.00028 2.07299 A19 2.05458 -0.00001 -0.00020 0.00010 -0.00010 2.05447 A20 2.04146 -0.00007 0.00005 -0.00037 -0.00032 2.04114 A21 2.18632 0.00008 0.00015 0.00027 0.00041 2.18673 A22 2.25176 0.00007 0.00045 -0.00007 0.00039 2.25215 A23 1.98508 0.00001 -0.00026 0.00044 0.00018 1.98525 A24 2.04260 -0.00008 -0.00013 -0.00043 -0.00056 2.04204 A25 2.09291 -0.00004 0.00008 -0.00024 -0.00016 2.09275 A26 2.15988 0.00003 0.00005 0.00015 0.00021 2.16008 A27 2.03024 0.00001 -0.00014 0.00009 -0.00005 2.03019 A28 2.16870 0.00001 -0.00014 0.00014 0.00000 2.16870 A29 2.00112 0.00003 -0.00004 0.00020 0.00016 2.00128 A30 2.11336 -0.00003 0.00018 -0.00034 -0.00016 2.11319 D1 0.01618 -0.00000 -0.00011 -0.00016 -0.00028 0.01590 D2 -3.13158 -0.00000 -0.00002 -0.00022 -0.00025 -3.13183 D3 -3.13650 -0.00000 -0.00012 -0.00005 -0.00017 -3.13667 D4 -0.00107 -0.00000 -0.00003 -0.00011 -0.00014 -0.00121 D5 0.00504 0.00000 0.00008 0.00021 0.00030 0.00534 D6 3.12609 0.00000 0.00017 0.00015 0.00031 3.12641 D7 -3.12556 0.00000 0.00009 0.00010 0.00019 -3.12537 D8 -0.00451 0.00000 0.00018 0.00003 0.00021 -0.00431 D9 -0.00385 0.00000 0.00003 0.00001 0.00004 -0.00381 D10 3.11057 0.00000 0.00003 0.00014 0.00018 3.11074 D11 -3.13932 0.00000 -0.00006 0.00007 0.00001 -3.13931 D12 -0.02490 0.00000 -0.00006 0.00020 0.00015 -0.02475 D13 -0.02830 -0.00000 0.00007 0.00009 0.00016 -0.02814 D14 3.05057 0.00001 0.00079 0.00010 0.00090 3.05147 D15 3.14013 -0.00000 0.00007 -0.00004 0.00003 3.14016 D16 -0.06418 0.00001 0.00080 -0.00003 0.00077 -0.06341 D17 0.05028 -0.00000 -0.00010 -0.00004 -0.00014 0.05014 D18 -3.02772 -0.00000 -0.00005 -0.00043 -0.00048 -3.02821 D19 -3.02115 -0.00001 -0.00094 -0.00004 -0.00097 -3.02213 D20 0.18403 -0.00002 -0.00089 -0.00043 -0.00132 0.18272 D21 -2.56606 -0.00001 -0.00166 -0.00076 -0.00242 -2.56849 D22 0.47864 -0.00002 -0.00085 -0.00153 -0.00238 0.47625 D23 0.50491 -0.00000 -0.00083 -0.00077 -0.00160 0.50331 D24 -2.73358 -0.00001 -0.00002 -0.00154 -0.00156 -2.73513 D25 -0.03985 -0.00000 0.00003 -0.00012 -0.00009 -0.03994 D26 3.12175 0.00000 -0.00004 -0.00005 -0.00010 3.12165 D27 3.04216 0.00000 -0.00002 0.00024 0.00022 3.04238 D28 -0.07944 0.00000 -0.00009 0.00030 0.00021 -0.07923 D29 0.71971 0.00002 0.00400 0.00011 0.00411 0.72382 D30 -2.46336 0.00000 0.00403 -0.00005 0.00398 -2.45938 D31 -2.36245 0.00001 0.00405 -0.00026 0.00380 -2.35866 D32 0.73767 0.00000 0.00408 -0.00042 0.00366 0.74133 D33 3.06320 0.00000 0.00149 -0.00067 0.00082 3.06402 D34 -0.05887 0.00001 0.00171 -0.00089 0.00081 -0.05806 D35 0.02119 0.00001 0.00066 0.00008 0.00074 0.02193 D36 -3.10088 0.00001 0.00088 -0.00015 0.00074 -3.10014 D37 -3.10307 -0.00002 -0.00164 -0.00048 -0.00212 -3.10518 D38 0.03402 0.00000 -0.00146 -0.00015 -0.00161 0.03241 D39 0.02041 -0.00002 -0.00184 -0.00027 -0.00211 0.01830 D40 -3.12569 -0.00000 -0.00166 0.00006 -0.00160 -3.12728 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008473 0.001800 NO RMS Displacement 0.002034 0.001200 NO Predicted change in Energy=-3.442303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003411 0.090378 -0.010889 2 6 0 -0.043667 -0.019101 1.378917 3 6 0 1.141544 -0.109330 2.104846 4 6 0 2.404920 -0.099132 1.484479 5 6 0 2.402358 -0.027359 0.075944 6 6 0 1.228105 0.089131 -0.662559 7 1 0 1.295432 0.158491 -1.742057 8 7 0 3.640684 -0.149521 -0.718956 9 8 0 4.456637 -1.000688 -0.377427 10 8 0 3.747900 0.584646 -1.700688 11 6 0 3.577911 -0.082711 2.369900 12 6 0 4.777321 0.495553 2.176892 13 6 0 5.785300 0.468872 3.248027 14 8 0 6.878133 0.996386 3.172713 15 1 0 5.473750 -0.080149 4.166075 16 1 0 5.058286 1.012006 1.264241 17 1 0 3.398617 -0.537832 3.345204 18 1 0 1.102067 -0.165258 3.189244 19 1 0 -0.996082 -0.028738 1.900511 20 1 0 -0.919864 0.165989 -0.587687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394692 0.000000 3 C 2.413946 1.392781 0.000000 4 C 2.841143 2.452168 1.407508 0.000000 5 C 2.410213 2.771434 2.390149 1.410365 0.000000 6 C 1.393308 2.407643 2.775861 2.455628 1.392058 7 H 2.165312 3.400765 3.859283 3.421676 2.136575 8 N 3.719992 4.241760 3.771097 2.526812 1.476564 9 O 4.606170 4.929604 4.236277 2.913596 2.317968 10 O 4.143918 4.921835 4.664416 3.523696 2.311158 11 C 4.303949 3.755253 2.450887 1.469744 2.578221 12 C 5.273134 4.913609 3.686455 2.541923 3.213699 13 C 6.653793 6.140728 4.817224 3.854828 4.663973 14 O 7.636217 7.222204 5.938973 4.905092 5.538103 15 H 6.890239 6.181737 4.797659 4.075418 5.115213 16 H 5.300578 5.206367 4.159913 2.885045 3.089706 17 H 4.819938 3.998085 2.610839 2.154574 3.455601 18 H 3.395332 2.147406 1.086557 2.146631 3.376746 19 H 2.157089 1.085932 2.148881 3.427076 3.857259 20 H 1.085495 2.160905 3.402195 3.926620 3.393368 6 7 8 9 10 6 C 0.000000 7 H 1.083817 0.000000 8 N 2.425010 2.577172 0.000000 9 O 3.419419 3.633061 1.227561 0.000000 10 O 2.769948 2.489562 1.230566 2.183257 0.000000 11 C 3.840172 4.709148 3.090217 3.026987 4.128432 12 C 4.563396 5.253124 3.177106 2.977603 4.012887 13 C 6.017051 6.719835 4.551784 4.131449 5.352960 14 O 6.888775 7.484889 5.190305 4.738717 5.806713 15 H 6.431940 7.240256 5.218091 4.746085 6.151375 16 H 4.385720 4.891358 2.700336 2.666083 3.269641 17 H 4.600692 5.548737 4.089839 3.897644 5.181021 18 H 3.862251 4.945698 4.660349 4.967115 5.610189 19 H 3.395619 4.307481 5.326894 5.988809 5.987507 20 H 2.150647 2.498032 4.573333 5.505643 4.816852 11 12 13 14 15 11 C 0.000000 12 C 1.345446 0.000000 13 C 2.438835 1.471076 0.000000 14 O 3.563765 2.378214 1.215824 0.000000 15 H 2.611600 2.184787 1.114136 2.029282 0.000000 16 H 2.147649 1.085632 2.181501 2.637110 3.128266 17 H 1.091100 2.081745 2.592133 3.806653 2.278043 18 H 2.609203 3.868981 4.726335 5.891742 4.480296 19 H 4.598331 5.803744 6.931850 8.041929 6.855228 20 H 5.388798 6.341089 7.730695 8.697063 7.971018 16 17 18 19 20 16 H 0.000000 17 H 3.080083 0.000000 18 H 4.554476 2.331796 0.000000 19 H 6.176031 4.653997 2.466110 0.000000 20 H 6.315351 5.883219 4.296875 2.496970 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.218854 -0.583871 -0.269499 2 6 0 2.628999 -1.832903 -0.076740 3 6 0 1.256523 -1.928764 0.139957 4 6 0 0.421281 -0.796516 0.178231 5 6 0 1.060972 0.450294 0.018899 6 6 0 2.427141 0.561741 -0.223974 7 1 0 2.854798 1.548880 -0.355604 8 7 0 0.339567 1.728973 0.176367 9 8 0 -0.462107 1.821982 1.101341 10 8 0 0.627526 2.632065 -0.608361 11 6 0 -1.022869 -1.042029 0.297826 12 6 0 -2.047885 -0.331818 -0.207313 13 6 0 -3.427045 -0.817111 -0.044608 14 8 0 -4.406999 -0.259227 -0.499233 15 1 0 -3.521716 -1.762213 0.537730 16 1 0 -1.925694 0.595173 -0.758995 17 1 0 -1.269173 -1.979212 0.799348 18 1 0 0.800776 -2.907736 0.260436 19 1 0 3.234185 -2.734259 -0.100295 20 1 0 4.286660 -0.496150 -0.443839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849255 0.5437660 0.4036611 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.9058519388 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000049 -0.000228 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249694 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002438 0.000003453 -0.000005647 2 6 0.000013555 -0.000003671 0.000014491 3 6 -0.000032885 -0.000003607 0.000005965 4 6 0.000061121 -0.000015244 -0.000010293 5 6 -0.000029921 0.000003457 0.000023632 6 6 0.000004210 -0.000001480 -0.000007505 7 1 0.000002115 -0.000001130 0.000003417 8 7 0.000016084 -0.000024678 -0.000000683 9 8 -0.000026738 0.000038789 -0.000006594 10 8 0.000012034 -0.000002982 0.000002601 11 6 -0.000047154 0.000004377 -0.000006129 12 6 0.000005974 0.000012005 -0.000024479 13 6 0.000006335 -0.000009202 -0.000005425 14 8 0.000003719 0.000003369 0.000009522 15 1 0.000000799 0.000000905 0.000004514 16 1 0.000011583 -0.000008452 0.000005445 17 1 -0.000004142 0.000004593 -0.000005968 18 1 -0.000001221 -0.000000745 0.000001140 19 1 0.000002790 0.000001231 0.000005616 20 1 0.000004181 -0.000000989 -0.000003619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061121 RMS 0.000015410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046235 RMS 0.000010763 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 7 6 8 9 10 11 DE= -3.47D-07 DEPred=-3.44D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.00D-02 DXMaxT set to 3.47D-01 ITU= 0 1 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00296 0.00907 0.01264 0.01637 0.01807 Eigenvalues --- 0.01943 0.02026 0.02106 0.02118 0.02167 Eigenvalues --- 0.02170 0.02177 0.02192 0.02210 0.02920 Eigenvalues --- 0.07694 0.11211 0.14793 0.15636 0.15995 Eigenvalues --- 0.16000 0.16005 0.16071 0.16374 0.19422 Eigenvalues --- 0.20688 0.22006 0.22070 0.22620 0.23467 Eigenvalues --- 0.24551 0.24994 0.31089 0.32299 0.34418 Eigenvalues --- 0.35156 0.35270 0.35312 0.35346 0.35419 Eigenvalues --- 0.35629 0.35846 0.37057 0.38310 0.41611 Eigenvalues --- 0.45070 0.45707 0.46528 0.48253 0.52406 Eigenvalues --- 0.56785 0.90578 0.90974 0.96821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-9.66864024D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36301 -0.40243 0.00115 0.03827 Iteration 1 RMS(Cart)= 0.00098054 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 0.00001 -0.00004 0.00005 0.00001 2.63560 R2 2.63297 -0.00000 0.00001 -0.00002 -0.00000 2.63297 R3 2.05129 -0.00000 0.00000 -0.00001 -0.00000 2.05128 R4 2.63197 -0.00002 -0.00000 -0.00004 -0.00005 2.63193 R5 2.05211 0.00000 -0.00001 0.00001 -0.00000 2.05211 R6 2.65980 0.00002 0.00004 0.00002 0.00006 2.65987 R7 2.05330 0.00000 0.00000 -0.00000 0.00000 2.05330 R8 2.66520 -0.00002 -0.00000 0.00001 0.00000 2.66521 R9 2.77741 -0.00003 0.00003 -0.00009 -0.00006 2.77735 R10 2.63061 -0.00001 0.00003 -0.00004 -0.00000 2.63061 R11 2.79030 0.00000 -0.00001 0.00006 0.00005 2.79035 R12 2.04812 -0.00000 -0.00001 -0.00000 -0.00001 2.04811 R13 2.31975 -0.00005 -0.00003 -0.00002 -0.00005 2.31971 R14 2.32543 -0.00000 -0.00005 0.00002 -0.00003 2.32540 R15 2.54252 0.00003 -0.00006 0.00011 0.00004 2.54257 R16 2.06188 -0.00001 0.00005 -0.00005 -0.00000 2.06188 R17 2.77993 0.00001 0.00006 -0.00001 0.00005 2.77998 R18 2.05155 -0.00001 -0.00002 -0.00001 -0.00003 2.05152 R19 2.29757 0.00000 0.00000 0.00001 0.00001 2.29758 R20 2.10541 0.00000 0.00002 -0.00001 0.00001 2.10542 A1 2.08463 -0.00000 -0.00003 0.00002 -0.00001 2.08462 A2 2.10669 0.00001 0.00003 0.00002 0.00005 2.10673 A3 2.09182 -0.00000 0.00000 -0.00004 -0.00004 2.09178 A4 2.09429 0.00000 -0.00002 0.00001 -0.00001 2.09427 A5 2.09977 0.00001 0.00001 0.00004 0.00005 2.09982 A6 2.08911 -0.00001 0.00001 -0.00005 -0.00003 2.08908 A7 2.13369 -0.00000 0.00008 -0.00003 0.00005 2.13373 A8 2.08586 -0.00000 -0.00003 0.00000 -0.00003 2.08583 A9 2.06333 0.00000 -0.00005 0.00003 -0.00002 2.06331 A10 2.02519 -0.00001 -0.00008 0.00002 -0.00006 2.02514 A11 2.03859 -0.00001 0.00002 -0.00017 -0.00015 2.03844 A12 2.21747 0.00001 0.00009 0.00013 0.00022 2.21768 A13 2.13603 0.00001 0.00001 0.00001 0.00002 2.13605 A14 2.13165 -0.00002 -0.00009 0.00013 0.00005 2.13170 A15 2.01392 0.00000 0.00008 -0.00014 -0.00006 2.01386 A16 2.09155 -0.00000 0.00004 -0.00002 0.00002 2.09157 A17 2.11847 0.00000 -0.00010 0.00005 -0.00004 2.11842 A18 2.07299 -0.00000 0.00006 -0.00003 0.00003 2.07302 A19 2.05447 -0.00001 -0.00004 0.00002 -0.00003 2.05445 A20 2.04114 0.00002 -0.00015 0.00021 0.00007 2.04121 A21 2.18673 -0.00001 0.00019 -0.00022 -0.00003 2.18670 A22 2.25215 0.00003 0.00013 0.00028 0.00041 2.25256 A23 1.98525 -0.00002 0.00008 -0.00031 -0.00023 1.98502 A24 2.04204 -0.00001 -0.00022 0.00006 -0.00016 2.04188 A25 2.09275 -0.00002 -0.00009 -0.00003 -0.00012 2.09264 A26 2.16008 0.00002 0.00006 0.00010 0.00017 2.16025 A27 2.03019 -0.00000 0.00002 -0.00006 -0.00004 2.03015 A28 2.16870 0.00001 0.00002 0.00003 0.00004 2.16874 A29 2.00128 -0.00000 0.00009 -0.00007 0.00002 2.00130 A30 2.11319 -0.00001 -0.00011 0.00004 -0.00006 2.11313 D1 0.01590 -0.00000 -0.00010 0.00000 -0.00010 0.01580 D2 -3.13183 -0.00000 -0.00005 -0.00004 -0.00009 -3.13191 D3 -3.13667 -0.00000 -0.00011 0.00000 -0.00011 -3.13678 D4 -0.00121 -0.00000 -0.00006 -0.00004 -0.00009 -0.00131 D5 0.00534 -0.00000 0.00004 -0.00003 0.00001 0.00535 D6 3.12641 0.00000 0.00003 0.00003 0.00006 3.12647 D7 -3.12537 -0.00000 0.00004 -0.00003 0.00002 -3.12536 D8 -0.00431 0.00000 0.00004 0.00003 0.00007 -0.00423 D9 -0.00381 0.00000 0.00010 -0.00006 0.00004 -0.00377 D10 3.11074 0.00000 0.00015 -0.00006 0.00008 3.11082 D11 -3.13931 0.00000 0.00005 -0.00002 0.00002 -3.13928 D12 -0.02475 0.00000 0.00009 -0.00002 0.00007 -0.02469 D13 -0.02814 0.00000 -0.00003 0.00014 0.00011 -0.02803 D14 3.05147 0.00000 0.00037 -0.00007 0.00030 3.05177 D15 3.14016 0.00000 -0.00007 0.00014 0.00006 3.14022 D16 -0.06341 0.00000 0.00032 -0.00007 0.00026 -0.06316 D17 0.05014 -0.00000 -0.00004 -0.00016 -0.00020 0.04993 D18 -3.02821 -0.00001 -0.00003 -0.00029 -0.00032 -3.02853 D19 -3.02213 -0.00000 -0.00048 0.00008 -0.00040 -3.02253 D20 0.18272 -0.00001 -0.00048 -0.00004 -0.00052 0.18220 D21 -2.56849 -0.00001 -0.00068 -0.00071 -0.00139 -2.56988 D22 0.47625 -0.00001 -0.00084 -0.00030 -0.00115 0.47510 D23 0.50331 -0.00001 -0.00024 -0.00095 -0.00119 0.50212 D24 -2.73513 -0.00001 -0.00040 -0.00054 -0.00094 -2.73608 D25 -0.03994 0.00000 0.00003 0.00011 0.00015 -0.03979 D26 3.12165 0.00000 0.00004 0.00005 0.00009 3.12174 D27 3.04238 0.00000 0.00002 0.00024 0.00026 3.04263 D28 -0.07923 0.00000 0.00003 0.00018 0.00021 -0.07902 D29 0.72382 -0.00001 0.00025 -0.00020 0.00005 0.72387 D30 -2.45938 0.00001 0.00023 -0.00008 0.00015 -2.45923 D31 -2.35866 -0.00001 0.00026 -0.00032 -0.00006 -2.35872 D32 0.74133 0.00000 0.00024 -0.00020 0.00003 0.74137 D33 3.06402 0.00000 0.00002 0.00029 0.00031 3.06432 D34 -0.05806 -0.00000 0.00007 0.00004 0.00011 -0.05794 D35 0.02193 -0.00000 0.00018 -0.00012 0.00006 0.02199 D36 -3.10014 -0.00001 0.00023 -0.00037 -0.00014 -3.10028 D37 -3.10518 0.00000 -0.00054 0.00015 -0.00039 -3.10557 D38 0.03241 -0.00000 -0.00031 -0.00002 -0.00033 0.03209 D39 0.01830 0.00001 -0.00059 0.00039 -0.00020 0.01810 D40 -3.12728 -0.00000 -0.00036 0.00022 -0.00014 -3.12743 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-4.788159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003598 0.089693 -0.010875 2 6 0 -0.043686 -0.019385 1.378975 3 6 0 1.141611 -0.109028 2.104788 4 6 0 2.404978 -0.098582 1.484331 5 6 0 2.402236 -0.027046 0.075782 6 6 0 1.227866 0.088753 -0.662640 7 1 0 1.295033 0.157877 -1.742157 8 7 0 3.640543 -0.148591 -0.719293 9 8 0 4.456997 -0.999240 -0.377761 10 8 0 3.747314 0.585553 -1.701067 11 6 0 3.577859 -0.081939 2.369840 12 6 0 4.777849 0.495164 2.176814 13 6 0 5.785367 0.468265 3.248412 14 8 0 6.878871 0.994397 3.173119 15 1 0 5.472823 -0.079594 4.166823 16 1 0 5.059774 1.010619 1.263914 17 1 0 3.397995 -0.536134 3.345471 18 1 0 1.102237 -0.164722 3.189204 19 1 0 -0.996023 -0.029180 1.900707 20 1 0 -0.920104 0.164751 -0.587657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394699 0.000000 3 C 2.413922 1.392756 0.000000 4 C 2.841184 2.452209 1.407542 0.000000 5 C 2.410223 2.771445 2.390139 1.410367 0.000000 6 C 1.393306 2.407640 2.775827 2.455641 1.392057 7 H 2.165278 3.400743 3.859244 3.421692 2.136585 8 N 3.720000 4.241812 3.771161 2.526871 1.476591 9 O 4.606223 4.929745 4.236427 2.913649 2.317953 10 O 4.143908 4.921818 4.664404 3.523729 2.311213 11 C 4.303963 3.755172 2.450774 1.469712 2.578334 12 C 5.273768 4.914114 3.686796 2.542161 3.214122 13 C 6.654201 6.140885 4.817221 3.854909 4.664385 14 O 7.637060 7.222777 5.939279 4.905336 5.538692 15 H 6.890066 6.181230 4.797109 4.075266 5.115455 16 H 5.301974 5.207635 4.160851 2.885628 3.090456 17 H 4.819497 3.997413 2.610169 2.154385 3.455658 18 H 3.395306 2.147369 1.086559 2.146649 3.376736 19 H 2.157124 1.085931 2.148838 3.427098 3.857269 20 H 1.085493 2.160938 3.402188 3.926659 3.393359 6 7 8 9 10 6 C 0.000000 7 H 1.083811 0.000000 8 N 2.424985 2.577128 0.000000 9 O 3.419382 3.632976 1.227537 0.000000 10 O 2.769975 2.489634 1.230548 2.183200 0.000000 11 C 3.840253 4.709281 3.090488 3.027150 4.128747 12 C 4.563996 5.253771 3.177314 2.976919 4.013495 13 C 6.017573 6.720508 4.552303 4.131255 5.353949 14 O 6.889637 7.485917 5.190767 4.738018 5.807883 15 H 6.432085 7.240605 5.218825 4.746672 6.152393 16 H 4.386909 4.892537 2.700203 2.664203 3.270222 17 H 4.600533 5.548699 4.090394 3.898513 5.181482 18 H 3.862219 4.945661 4.660429 4.967300 5.610178 19 H 3.395636 4.307480 5.326951 5.988979 5.987481 20 H 2.150622 2.497949 4.573293 5.505647 4.816798 11 12 13 14 15 11 C 0.000000 12 C 1.345468 0.000000 13 C 2.438792 1.471101 0.000000 14 O 3.563767 2.378266 1.215827 0.000000 15 H 2.611521 2.184827 1.114141 2.029255 0.000000 16 H 2.147750 1.085616 2.181482 2.637127 3.128267 17 H 1.091100 2.081666 2.591868 3.806406 2.277709 18 H 2.609006 3.869174 4.726085 5.891800 4.479398 19 H 4.598181 5.804203 6.931884 8.042431 6.854473 20 H 5.388814 6.341778 7.731164 8.698032 7.970841 16 17 18 19 20 16 H 0.000000 17 H 3.080070 0.000000 18 H 4.555246 2.330852 0.000000 19 H 6.177327 4.653143 2.466028 0.000000 20 H 6.316863 5.882747 4.296871 2.497064 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219095 -0.584114 -0.268472 2 6 0 2.628941 -1.833137 -0.076521 3 6 0 1.256354 -1.928855 0.139374 4 6 0 0.421194 -0.796503 0.177586 5 6 0 1.061161 0.450252 0.018906 6 6 0 2.427499 0.561581 -0.223060 7 1 0 2.855398 1.548682 -0.354137 8 7 0 0.339844 1.729057 0.175997 9 8 0 -0.462446 1.822073 1.100403 10 8 0 0.628376 2.632182 -0.608455 11 6 0 -1.022949 -1.042106 0.296690 12 6 0 -2.048258 -0.331391 -0.207203 13 6 0 -3.427251 -0.817273 -0.044610 14 8 0 -4.407591 -0.258890 -0.497796 15 1 0 -3.521443 -1.763336 0.536254 16 1 0 -1.926586 0.596430 -0.757571 17 1 0 -1.269102 -1.979985 0.796980 18 1 0 0.800417 -2.907809 0.259297 19 1 0 3.233964 -2.734602 -0.100066 20 1 0 4.287019 -0.496428 -0.442091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850830 0.5437110 0.4035872 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.8958312672 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 0.000009 0.000037 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249770 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001477 -0.000000819 -0.000003674 2 6 0.000004558 -0.000000959 0.000004478 3 6 -0.000013795 -0.000002444 0.000004879 4 6 0.000042868 -0.000013067 -0.000006575 5 6 -0.000018927 0.000009969 0.000004307 6 6 -0.000001011 0.000002877 0.000000767 7 1 0.000006496 0.000001307 -0.000000575 8 7 0.000001745 -0.000017093 0.000015565 9 8 -0.000003587 0.000006332 0.000000650 10 8 -0.000003419 0.000009902 -0.000010355 11 6 -0.000020897 0.000004036 0.000001596 12 6 0.000001620 0.000007924 -0.000010526 13 6 0.000006770 -0.000007301 -0.000002571 14 8 -0.000005119 0.000005658 0.000002867 15 1 -0.000003567 -0.000000533 -0.000000343 16 1 0.000008560 -0.000010707 0.000001468 17 1 -0.000001133 0.000005976 -0.000002263 18 1 -0.000000144 -0.000001815 -0.000000659 19 1 -0.000000046 -0.000000228 0.000000998 20 1 0.000000505 0.000000984 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042868 RMS 0.000008872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016880 RMS 0.000005726 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 7 6 8 9 10 11 12 DE= -7.56D-08 DEPred=-4.79D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 2.72D-03 DXMaxT set to 3.47D-01 ITU= 0 0 1 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00263 0.00480 0.01166 0.01684 0.01929 Eigenvalues --- 0.01994 0.02054 0.02107 0.02152 0.02171 Eigenvalues --- 0.02178 0.02192 0.02203 0.02285 0.02915 Eigenvalues --- 0.07608 0.11129 0.14779 0.15859 0.15910 Eigenvalues --- 0.15996 0.16005 0.16066 0.16558 0.18787 Eigenvalues --- 0.20854 0.21986 0.22163 0.22619 0.23372 Eigenvalues --- 0.24351 0.25220 0.31202 0.32294 0.34030 Eigenvalues --- 0.35022 0.35269 0.35299 0.35343 0.35415 Eigenvalues --- 0.35706 0.36100 0.37005 0.38875 0.41550 Eigenvalues --- 0.45142 0.45778 0.46508 0.48058 0.52113 Eigenvalues --- 0.56883 0.90049 0.93192 0.96941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.42286792D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.98313 -1.71505 -0.46484 0.19676 0.00000 Iteration 1 RMS(Cart)= 0.00186129 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 0.00000 0.00003 -0.00002 0.00001 2.63561 R2 2.63297 -0.00000 -0.00002 0.00001 -0.00001 2.63296 R3 2.05128 -0.00000 -0.00001 0.00001 -0.00000 2.05128 R4 2.63193 -0.00000 -0.00010 0.00005 -0.00006 2.63187 R5 2.05211 0.00000 -0.00000 0.00001 0.00000 2.05211 R6 2.65987 0.00001 0.00017 -0.00003 0.00014 2.66001 R7 2.05330 -0.00000 0.00001 -0.00001 -0.00000 2.05330 R8 2.66521 -0.00001 0.00001 0.00000 0.00001 2.66522 R9 2.77735 -0.00002 -0.00013 0.00002 -0.00011 2.77724 R10 2.63061 -0.00001 -0.00000 -0.00001 -0.00001 2.63059 R11 2.79035 -0.00001 0.00008 -0.00004 0.00005 2.79040 R12 2.04811 0.00000 -0.00003 0.00002 -0.00001 2.04810 R13 2.31971 -0.00001 -0.00015 0.00009 -0.00006 2.31965 R14 2.32540 0.00001 -0.00008 0.00006 -0.00002 2.32538 R15 2.54257 0.00001 0.00004 0.00001 0.00005 2.54262 R16 2.06188 -0.00000 0.00002 -0.00003 -0.00001 2.06187 R17 2.77998 -0.00000 0.00014 -0.00010 0.00004 2.78002 R18 2.05152 -0.00000 -0.00007 0.00000 -0.00007 2.05145 R19 2.29758 -0.00000 0.00002 -0.00002 -0.00000 2.29758 R20 2.10542 0.00000 0.00004 -0.00002 0.00002 2.10544 A1 2.08462 -0.00000 -0.00005 -0.00001 -0.00006 2.08456 A2 2.10673 0.00000 0.00013 -0.00005 0.00008 2.10681 A3 2.09178 0.00000 -0.00008 0.00006 -0.00002 2.09176 A4 2.09427 0.00000 -0.00001 -0.00000 -0.00002 2.09426 A5 2.09982 0.00000 0.00010 -0.00005 0.00005 2.09987 A6 2.08908 -0.00000 -0.00009 0.00006 -0.00003 2.08904 A7 2.13373 0.00000 0.00013 -0.00000 0.00013 2.13386 A8 2.08583 -0.00000 -0.00007 0.00001 -0.00006 2.08577 A9 2.06331 -0.00000 -0.00006 -0.00001 -0.00006 2.06325 A10 2.02514 -0.00001 -0.00017 -0.00000 -0.00017 2.02497 A11 2.03844 -0.00001 -0.00034 0.00001 -0.00032 2.03812 A12 2.21768 0.00001 0.00051 -0.00001 0.00050 2.21819 A13 2.13605 0.00001 0.00007 -0.00000 0.00007 2.13612 A14 2.13170 -0.00001 0.00006 0.00001 0.00007 2.13177 A15 2.01386 -0.00000 -0.00010 -0.00003 -0.00013 2.01372 A16 2.09157 -0.00000 0.00005 0.00001 0.00006 2.09162 A17 2.11842 0.00001 -0.00007 0.00005 -0.00001 2.11841 A18 2.07302 -0.00001 0.00002 -0.00006 -0.00004 2.07298 A19 2.05445 0.00000 0.00004 -0.00002 0.00002 2.05447 A20 2.04121 -0.00001 0.00004 -0.00007 -0.00002 2.04119 A21 2.18670 0.00000 -0.00008 0.00008 0.00000 2.18670 A22 2.25256 0.00001 0.00068 0.00000 0.00068 2.25325 A23 1.98502 -0.00001 -0.00028 -0.00006 -0.00035 1.98467 A24 2.04188 -0.00000 -0.00037 0.00004 -0.00033 2.04155 A25 2.09264 -0.00001 -0.00030 0.00001 -0.00028 2.09235 A26 2.16025 0.00001 0.00037 -0.00001 0.00036 2.16061 A27 2.03015 0.00000 -0.00006 -0.00001 -0.00007 2.03008 A28 2.16874 0.00000 0.00015 -0.00010 0.00005 2.16879 A29 2.00130 -0.00000 0.00007 -0.00010 -0.00002 2.00128 A30 2.11313 0.00000 -0.00022 0.00020 -0.00002 2.11311 D1 0.01580 0.00000 -0.00020 0.00012 -0.00008 0.01572 D2 -3.13191 -0.00000 -0.00026 0.00017 -0.00009 -3.13200 D3 -3.13678 0.00000 -0.00014 0.00007 -0.00007 -3.13685 D4 -0.00131 0.00000 -0.00020 0.00013 -0.00007 -0.00138 D5 0.00535 0.00000 0.00012 -0.00008 0.00004 0.00539 D6 3.12647 0.00000 0.00019 -0.00009 0.00010 3.12657 D7 -3.12536 -0.00000 0.00006 -0.00003 0.00002 -3.12533 D8 -0.00423 0.00000 0.00013 -0.00004 0.00009 -0.00415 D9 -0.00377 -0.00000 -0.00001 0.00002 0.00001 -0.00376 D10 3.11082 0.00000 0.00011 0.00000 0.00011 3.11094 D11 -3.13928 -0.00000 0.00004 -0.00003 0.00002 -3.13927 D12 -0.02469 0.00000 0.00017 -0.00005 0.00012 -0.02457 D13 -0.02803 0.00000 0.00030 -0.00020 0.00010 -0.02793 D14 3.05177 -0.00000 0.00035 -0.00015 0.00020 3.05197 D15 3.14022 -0.00000 0.00018 -0.00017 0.00000 3.14023 D16 -0.06316 -0.00000 0.00023 -0.00013 0.00010 -0.06306 D17 0.04993 0.00000 -0.00039 0.00024 -0.00015 0.04978 D18 -3.02853 -0.00000 -0.00087 0.00058 -0.00028 -3.02881 D19 -3.02253 0.00000 -0.00041 0.00019 -0.00022 -3.02275 D20 0.18220 0.00000 -0.00089 0.00053 -0.00035 0.18184 D21 -2.56988 -0.00001 -0.00266 -0.00029 -0.00295 -2.57283 D22 0.47510 -0.00001 -0.00245 -0.00053 -0.00298 0.47212 D23 0.50212 -0.00001 -0.00264 -0.00024 -0.00288 0.49924 D24 -2.73608 -0.00001 -0.00243 -0.00048 -0.00291 -2.73899 D25 -0.03979 -0.00000 0.00018 -0.00011 0.00008 -0.03971 D26 3.12174 -0.00000 0.00011 -0.00010 0.00001 3.12176 D27 3.04263 0.00000 0.00064 -0.00043 0.00021 3.04284 D28 -0.07902 -0.00000 0.00057 -0.00042 0.00015 -0.07887 D29 0.72387 -0.00000 0.00013 -0.00017 -0.00005 0.72383 D30 -2.45923 0.00000 0.00024 -0.00025 -0.00001 -2.45924 D31 -2.35872 -0.00000 -0.00033 0.00015 -0.00018 -2.35889 D32 0.74137 -0.00000 -0.00022 0.00007 -0.00014 0.74122 D33 3.06432 -0.00001 0.00025 -0.00041 -0.00016 3.06416 D34 -0.05794 -0.00001 -0.00032 -0.00007 -0.00038 -0.05833 D35 0.02199 -0.00000 0.00003 -0.00016 -0.00013 0.02186 D36 -3.10028 -0.00001 -0.00054 0.00018 -0.00036 -3.10063 D37 -3.10557 0.00001 -0.00063 0.00065 0.00002 -3.10555 D38 0.03209 -0.00000 -0.00052 0.00049 -0.00003 0.03206 D39 0.01810 0.00001 -0.00010 0.00033 0.00023 0.01834 D40 -3.12743 -0.00000 0.00001 0.00017 0.00018 -3.12725 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007310 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-6.875856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003896 0.088825 -0.010760 2 6 0 -0.043615 -0.020039 1.379121 3 6 0 1.141878 -0.108941 2.104647 4 6 0 2.405235 -0.097944 1.484011 5 6 0 2.402052 -0.026503 0.075453 6 6 0 1.227457 0.088508 -0.662724 7 1 0 1.294395 0.157580 -1.742253 8 7 0 3.640197 -0.147147 -0.720055 9 8 0 4.457437 -0.997090 -0.378754 10 8 0 3.746035 0.587019 -1.701902 11 6 0 3.577875 -0.080812 2.369730 12 6 0 4.778994 0.493927 2.176464 13 6 0 5.785267 0.467607 3.249273 14 8 0 6.879762 0.991700 3.174145 15 1 0 5.470710 -0.077717 4.168517 16 1 0 5.062969 1.006751 1.262763 17 1 0 3.396795 -0.532526 3.346283 18 1 0 1.102723 -0.164577 3.189073 19 1 0 -0.995803 -0.030240 1.901118 20 1 0 -0.920527 0.163250 -0.587421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394703 0.000000 3 C 2.413888 1.392726 0.000000 4 C 2.841326 2.452333 1.407615 0.000000 5 C 2.410253 2.771440 2.390076 1.410372 0.000000 6 C 1.393301 2.407600 2.775725 2.455687 1.392051 7 H 2.165261 3.400705 3.859137 3.421702 2.136551 8 N 3.719973 4.241835 3.771206 2.526947 1.476615 9 O 4.606314 4.929931 4.236628 2.913742 2.317962 10 O 4.143687 4.921653 4.664312 3.523771 2.311210 11 C 4.304021 3.755023 2.450540 1.469652 2.578608 12 C 5.274854 4.915025 3.687441 2.542544 3.214801 13 C 6.654751 6.140940 4.817016 3.854947 4.665129 14 O 7.638295 7.223495 5.939575 4.905636 5.539721 15 H 6.889514 6.179955 4.795761 4.074815 5.115902 16 H 5.304486 5.210090 4.162751 2.886668 3.091569 17 H 4.818767 3.996097 2.608781 2.154091 3.455995 18 H 3.395254 2.147303 1.086559 2.146675 3.376678 19 H 2.157159 1.085931 2.148790 3.427189 3.857264 20 H 1.085491 2.160985 3.402180 3.926799 3.393367 6 7 8 9 10 6 C 0.000000 7 H 1.083806 0.000000 8 N 2.424899 2.576924 0.000000 9 O 3.419347 3.632799 1.227506 0.000000 10 O 2.769773 2.489295 1.230538 2.183166 0.000000 11 C 3.840431 4.709514 3.091126 3.027765 4.129463 12 C 4.564949 5.254703 3.177681 2.975847 4.014647 13 C 6.018394 6.721562 4.553550 4.131713 5.356012 14 O 6.890999 7.487527 5.191970 4.737724 5.810322 15 H 6.432240 7.241145 5.220511 4.748646 6.154527 16 H 4.388830 4.894218 2.699506 2.660193 3.271044 17 H 4.600418 5.548832 4.091805 3.900856 5.182617 18 H 3.862118 4.945554 4.660511 4.967552 5.610137 19 H 3.395626 4.307486 5.326980 5.989194 5.987303 20 H 2.150603 2.497909 4.573198 5.505672 4.816477 11 12 13 14 15 11 C 0.000000 12 C 1.345497 0.000000 13 C 2.438635 1.471122 0.000000 14 O 3.563680 2.378313 1.215827 0.000000 15 H 2.611219 2.184840 1.114152 2.029250 0.000000 16 H 2.147946 1.085578 2.181424 2.637109 3.128215 17 H 1.091096 2.081479 2.591231 3.805778 2.276849 18 H 2.608586 3.869622 4.725411 5.891636 4.477295 19 H 4.597900 5.805070 6.931687 8.042977 6.852674 20 H 5.388872 6.342944 7.731787 8.699438 7.970253 16 17 18 19 20 16 H 0.000000 17 H 3.080027 0.000000 18 H 4.556999 2.328706 0.000000 19 H 6.179933 4.651421 2.465904 0.000000 20 H 6.319565 5.881956 4.296850 2.497185 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219283 -0.585024 -0.267152 2 6 0 2.628462 -1.833869 -0.076067 3 6 0 1.255703 -1.929060 0.138773 4 6 0 0.420821 -0.796404 0.176772 5 6 0 1.061492 0.450091 0.018846 6 6 0 2.428059 0.560932 -0.222019 7 1 0 2.856410 1.547906 -0.352531 8 7 0 0.340681 1.729271 0.175437 9 8 0 -0.462423 1.822594 1.099063 10 8 0 0.630418 2.632322 -0.608641 11 6 0 -1.023324 -1.042056 0.294992 12 6 0 -2.049058 -0.330106 -0.206365 13 6 0 -3.427692 -0.817424 -0.044850 14 8 0 -4.408591 -0.258267 -0.495866 15 1 0 -3.521030 -1.765454 0.532957 16 1 0 -1.928290 0.599654 -0.753578 17 1 0 -1.269346 -1.981543 0.792312 18 1 0 0.799329 -2.907880 0.258123 19 1 0 3.233078 -2.735611 -0.099470 20 1 0 4.287372 -0.497641 -0.439893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851841 0.5436240 0.4034633 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.8770196788 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000011 0.000126 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249870 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002068 -0.000002457 0.000000295 2 6 -0.000006053 0.000001424 -0.000004919 3 6 0.000017199 -0.000000685 0.000002681 4 6 -0.000015115 -0.000019259 0.000014079 5 6 0.000013919 0.000007142 -0.000012509 6 6 -0.000005026 0.000004137 0.000002392 7 1 0.000005911 0.000002087 -0.000002170 8 7 -0.000042007 0.000013466 0.000013699 9 8 0.000028247 -0.000025702 0.000008514 10 8 0.000001894 0.000010695 -0.000019418 11 6 0.000004457 0.000016929 -0.000002155 12 6 0.000007608 -0.000007315 0.000010392 13 6 0.000001905 -0.000001913 -0.000001982 14 8 -0.000005206 0.000004800 -0.000001632 15 1 -0.000001563 -0.000001373 -0.000003018 16 1 -0.000000270 -0.000004509 -0.000003344 17 1 -0.000003025 0.000002037 -0.000000435 18 1 -0.000000151 0.000000270 -0.000001133 19 1 -0.000001958 -0.000002802 -0.000003329 20 1 -0.000002837 0.000003029 0.000003993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042007 RMS 0.000010438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039222 RMS 0.000006055 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 7 6 8 9 10 11 12 13 DE= -1.00D-07 DEPred=-6.88D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.06D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 1 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00237 0.00350 0.01085 0.01691 0.01926 Eigenvalues --- 0.02003 0.02051 0.02106 0.02155 0.02172 Eigenvalues --- 0.02181 0.02193 0.02202 0.02373 0.02673 Eigenvalues --- 0.07647 0.11079 0.15082 0.15812 0.15920 Eigenvalues --- 0.15997 0.16006 0.16227 0.16551 0.18812 Eigenvalues --- 0.21195 0.21959 0.22157 0.22594 0.23442 Eigenvalues --- 0.24291 0.25170 0.31444 0.32316 0.34145 Eigenvalues --- 0.35029 0.35264 0.35279 0.35343 0.35417 Eigenvalues --- 0.35733 0.36089 0.37030 0.38880 0.41677 Eigenvalues --- 0.45035 0.45846 0.46528 0.48170 0.52244 Eigenvalues --- 0.56957 0.90097 0.96383 0.98133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-5.04317843D-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: 1.58940 -0.58940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00100080 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 -0.00000 0.00000 -0.00001 -0.00001 2.63560 R2 2.63296 0.00000 -0.00001 -0.00000 -0.00001 2.63295 R3 2.05128 0.00000 -0.00000 0.00000 -0.00000 2.05128 R4 2.63187 0.00001 -0.00003 0.00002 -0.00001 2.63186 R5 2.05211 0.00000 0.00000 -0.00000 0.00000 2.05211 R6 2.66001 -0.00001 0.00008 -0.00003 0.00005 2.66005 R7 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05329 R8 2.66522 0.00001 0.00001 0.00003 0.00004 2.66526 R9 2.77724 0.00000 -0.00007 0.00003 -0.00003 2.77721 R10 2.63059 -0.00000 -0.00001 0.00001 0.00001 2.63060 R11 2.79040 -0.00001 0.00003 -0.00003 -0.00001 2.79039 R12 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04809 R13 2.31965 0.00004 -0.00003 0.00005 0.00002 2.31967 R14 2.32538 0.00002 -0.00001 0.00002 0.00001 2.32539 R15 2.54262 -0.00000 0.00003 -0.00001 0.00002 2.54264 R16 2.06187 -0.00000 -0.00000 0.00000 -0.00000 2.06187 R17 2.78002 -0.00001 0.00002 -0.00002 0.00001 2.78002 R18 2.05145 0.00000 -0.00004 0.00001 -0.00003 2.05141 R19 2.29758 -0.00000 -0.00000 -0.00000 -0.00000 2.29758 R20 2.10544 -0.00000 0.00001 -0.00000 0.00001 2.10545 A1 2.08456 -0.00000 -0.00003 0.00000 -0.00003 2.08453 A2 2.10681 -0.00000 0.00004 -0.00004 0.00001 2.10681 A3 2.09176 0.00000 -0.00001 0.00003 0.00002 2.09178 A4 2.09426 0.00000 -0.00001 0.00001 -0.00000 2.09425 A5 2.09987 -0.00000 0.00003 -0.00003 -0.00000 2.09987 A6 2.08904 0.00000 -0.00002 0.00002 0.00000 2.08905 A7 2.13386 -0.00000 0.00008 -0.00001 0.00006 2.13392 A8 2.08577 0.00000 -0.00004 0.00000 -0.00004 2.08573 A9 2.06325 0.00000 -0.00004 0.00001 -0.00003 2.06322 A10 2.02497 0.00000 -0.00010 0.00002 -0.00008 2.02488 A11 2.03812 0.00000 -0.00019 0.00001 -0.00018 2.03793 A12 2.21819 -0.00000 0.00030 -0.00004 0.00026 2.21844 A13 2.13612 -0.00000 0.00004 -0.00002 0.00002 2.13614 A14 2.13177 0.00001 0.00004 0.00005 0.00009 2.13186 A15 2.01372 -0.00001 -0.00008 -0.00003 -0.00011 2.01362 A16 2.09162 0.00000 0.00003 0.00000 0.00003 2.09166 A17 2.11841 0.00001 -0.00001 0.00003 0.00002 2.11843 A18 2.07298 -0.00001 -0.00002 -0.00003 -0.00006 2.07292 A19 2.05447 0.00000 0.00001 0.00001 0.00002 2.05449 A20 2.04119 -0.00000 -0.00001 0.00003 0.00001 2.04120 A21 2.18670 -0.00000 0.00000 -0.00004 -0.00004 2.18667 A22 2.25325 0.00000 0.00040 -0.00003 0.00037 2.25362 A23 1.98467 -0.00000 -0.00021 -0.00001 -0.00022 1.98445 A24 2.04155 0.00000 -0.00020 0.00004 -0.00015 2.04139 A25 2.09235 0.00001 -0.00017 0.00007 -0.00010 2.09225 A26 2.16061 -0.00001 0.00021 -0.00008 0.00013 2.16074 A27 2.03008 -0.00000 -0.00004 0.00001 -0.00003 2.03005 A28 2.16879 -0.00000 0.00003 -0.00002 0.00001 2.16879 A29 2.00128 -0.00000 -0.00001 0.00001 -0.00000 2.00128 A30 2.11311 0.00001 -0.00001 0.00001 -0.00001 2.11310 D1 0.01572 0.00000 -0.00005 0.00007 0.00002 0.01574 D2 -3.13200 0.00000 -0.00005 0.00005 0.00000 -3.13200 D3 -3.13685 0.00000 -0.00004 0.00011 0.00007 -3.13678 D4 -0.00138 0.00000 -0.00004 0.00009 0.00004 -0.00133 D5 0.00539 0.00000 0.00002 -0.00001 0.00002 0.00540 D6 3.12657 0.00000 0.00006 -0.00001 0.00006 3.12663 D7 -3.12533 -0.00000 0.00001 -0.00004 -0.00002 -3.12536 D8 -0.00415 -0.00000 0.00005 -0.00004 0.00001 -0.00413 D9 -0.00376 -0.00000 0.00001 -0.00008 -0.00008 -0.00384 D10 3.11094 -0.00000 0.00007 -0.00011 -0.00004 3.11090 D11 -3.13927 -0.00000 0.00001 -0.00006 -0.00005 -3.13932 D12 -0.02457 -0.00000 0.00007 -0.00009 -0.00002 -0.02458 D13 -0.02793 0.00000 0.00006 0.00002 0.00008 -0.02784 D14 3.05197 -0.00000 0.00012 -0.00018 -0.00006 3.05191 D15 3.14023 0.00000 0.00000 0.00005 0.00005 3.14027 D16 -0.06306 -0.00000 0.00006 -0.00015 -0.00010 -0.06316 D17 0.04978 0.00000 -0.00009 0.00005 -0.00004 0.04974 D18 -3.02881 0.00000 -0.00017 0.00006 -0.00010 -3.02891 D19 -3.02275 0.00001 -0.00013 0.00027 0.00014 -3.02260 D20 0.18184 0.00001 -0.00021 0.00029 0.00008 0.18193 D21 -2.57283 -0.00000 -0.00174 0.00010 -0.00164 -2.57448 D22 0.47212 -0.00000 -0.00176 0.00009 -0.00167 0.47045 D23 0.49924 -0.00001 -0.00170 -0.00013 -0.00182 0.49742 D24 -2.73899 -0.00001 -0.00172 -0.00013 -0.00185 -2.74084 D25 -0.03971 -0.00000 0.00005 -0.00006 -0.00001 -0.03972 D26 3.12176 -0.00000 0.00001 -0.00006 -0.00005 3.12171 D27 3.04284 -0.00000 0.00012 -0.00007 0.00005 3.04290 D28 -0.07887 -0.00000 0.00009 -0.00007 0.00002 -0.07886 D29 0.72383 -0.00000 -0.00003 -0.00041 -0.00043 0.72339 D30 -2.45924 -0.00000 -0.00001 -0.00045 -0.00046 -2.45970 D31 -2.35889 -0.00000 -0.00010 -0.00039 -0.00049 -2.35939 D32 0.74122 -0.00000 -0.00008 -0.00044 -0.00052 0.74070 D33 3.06416 -0.00000 -0.00010 -0.00012 -0.00021 3.06395 D34 -0.05833 -0.00000 -0.00023 0.00002 -0.00021 -0.05854 D35 0.02186 -0.00000 -0.00008 -0.00011 -0.00018 0.02167 D36 -3.10063 -0.00000 -0.00021 0.00003 -0.00018 -3.10082 D37 -3.10555 0.00001 0.00001 0.00032 0.00033 -3.10521 D38 0.03206 0.00000 -0.00002 0.00031 0.00030 0.03235 D39 0.01834 0.00000 0.00014 0.00020 0.00033 0.01867 D40 -3.12725 0.00000 0.00011 0.00019 0.00030 -3.12695 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004456 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-2.521595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004024 0.088523 -0.010681 2 6 0 -0.043559 -0.020426 1.379195 3 6 0 1.142037 -0.109053 2.104576 4 6 0 2.405378 -0.097786 1.483856 5 6 0 2.401984 -0.026257 0.075282 6 6 0 1.227271 0.088534 -0.662749 7 1 0 1.294126 0.157731 -1.742275 8 7 0 3.639982 -0.146476 -0.720514 9 8 0 4.457782 -0.995887 -0.379200 10 8 0 3.745178 0.587440 -1.702625 11 6 0 3.577887 -0.080304 2.369711 12 6 0 4.779622 0.493114 2.176275 13 6 0 5.785193 0.467393 3.249763 14 8 0 6.880084 0.990668 3.174726 15 1 0 5.469669 -0.076609 4.169463 16 1 0 5.064666 1.004393 1.262063 17 1 0 3.396096 -0.530562 3.346801 18 1 0 1.102986 -0.164719 3.189003 19 1 0 -0.995685 -0.030885 1.901299 20 1 0 -0.920732 0.162801 -0.587237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394700 0.000000 3 C 2.413877 1.392720 0.000000 4 C 2.841402 2.452393 1.407640 0.000000 5 C 2.410277 2.771444 2.390053 1.410393 0.000000 6 C 1.393298 2.407574 2.775678 2.455720 1.392055 7 H 2.165271 3.400692 3.859088 3.421708 2.136518 8 N 3.719928 4.241831 3.771241 2.527026 1.476612 9 O 4.606459 4.930065 4.236718 2.913747 2.317983 10 O 4.143441 4.921548 4.664356 3.523954 2.311222 11 C 4.304051 3.754941 2.450406 1.469634 2.578774 12 C 5.275389 4.915499 3.687786 2.542763 3.215134 13 C 6.655003 6.140956 4.816912 3.854997 4.665525 14 O 7.638823 7.223785 5.939679 4.905789 5.540224 15 H 6.889280 6.179355 4.795123 4.074655 5.116204 16 H 5.305686 5.211327 4.163725 2.887179 3.092016 17 H 4.818378 3.995365 2.607983 2.153923 3.456216 18 H 3.395229 2.147275 1.086557 2.146680 3.376659 19 H 2.157155 1.085932 2.148788 3.427239 3.857268 20 H 1.085490 2.160985 3.402172 3.926874 3.393393 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 N 2.424818 2.576738 0.000000 9 O 3.419440 3.632840 1.227514 0.000000 10 O 2.769496 2.488750 1.230545 2.183159 0.000000 11 C 3.840536 4.709634 3.091556 3.028038 4.130107 12 C 4.565407 5.255111 3.177930 2.975089 4.015574 13 C 6.018798 6.722054 4.554323 4.131897 5.357444 14 O 6.891615 7.488231 5.192711 4.737546 5.811951 15 H 6.432378 7.241457 5.221542 4.749665 6.155992 16 H 4.389681 4.894880 2.699043 2.657663 3.271738 17 H 4.600389 5.548939 4.092683 3.902152 5.183482 18 H 3.862069 4.945503 4.660580 4.967652 5.610253 19 H 3.395605 4.307486 5.326976 5.989341 5.987184 20 H 2.150613 2.497946 4.573131 5.505838 4.816132 11 12 13 14 15 11 C 0.000000 12 C 1.345508 0.000000 13 C 2.438578 1.471125 0.000000 14 O 3.563641 2.378320 1.215827 0.000000 15 H 2.611122 2.184844 1.114155 2.029249 0.000000 16 H 2.148013 1.085560 2.181394 2.637084 3.128189 17 H 1.091094 2.081390 2.590967 3.805512 2.276521 18 H 2.608353 3.869886 4.725074 5.891519 4.476269 19 H 4.597762 5.805545 6.931590 8.043191 6.851821 20 H 5.388898 6.343512 7.732061 8.700027 7.969989 16 17 18 19 20 16 H 0.000000 17 H 3.079991 0.000000 18 H 4.557941 2.327466 0.000000 19 H 6.181284 4.650473 2.465869 0.000000 20 H 6.320852 5.881532 4.296823 2.497187 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219289 -0.585649 -0.266668 2 6 0 2.628107 -1.834354 -0.075810 3 6 0 1.255266 -1.929210 0.138618 4 6 0 0.420585 -0.796372 0.176521 5 6 0 1.061647 0.449973 0.018818 6 6 0 2.428309 0.560477 -0.221686 7 1 0 2.856883 1.547369 -0.352075 8 7 0 0.341243 1.729407 0.175179 9 8 0 -0.462473 1.822886 1.098268 10 8 0 0.631898 2.632529 -0.608487 11 6 0 -1.023586 -1.042017 0.294215 12 6 0 -2.049517 -0.329334 -0.205724 13 6 0 -3.427983 -0.817414 -0.045036 14 8 0 -4.409078 -0.257887 -0.495166 15 1 0 -3.520987 -1.766437 0.531199 16 1 0 -1.929132 0.601509 -0.751142 17 1 0 -1.269542 -1.982414 0.789842 18 1 0 0.798642 -2.907938 0.257751 19 1 0 3.232506 -2.736245 -0.099092 20 1 0 4.287440 -0.498519 -0.439151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851762 0.5435823 0.4033950 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.8655057542 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000011 0.000086 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249902 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001148 -0.000001798 0.000002663 2 6 -0.000007670 0.000002451 -0.000006070 3 6 0.000021143 -0.000002968 -0.000001247 4 6 -0.000024667 -0.000006978 0.000016824 5 6 0.000018089 0.000005730 -0.000019778 6 6 -0.000002219 0.000002068 0.000004720 7 1 0.000002475 0.000001258 -0.000001345 8 7 -0.000037278 0.000015585 0.000003497 9 8 0.000024353 -0.000023835 0.000007010 10 8 0.000001995 0.000004736 -0.000008940 11 6 0.000007893 0.000009290 -0.000002312 12 6 0.000006867 -0.000005311 0.000011918 13 6 -0.000002305 -0.000001515 -0.000001361 14 8 -0.000002311 0.000003082 -0.000003263 15 1 -0.000001124 -0.000000530 -0.000002828 16 1 -0.000001010 -0.000001192 -0.000001220 17 1 -0.000001483 0.000000252 0.000001748 18 1 -0.000000153 0.000000078 -0.000000474 19 1 -0.000001437 -0.000002308 -0.000002488 20 1 -0.000002307 0.000001906 0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037278 RMS 0.000009765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034913 RMS 0.000005321 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 7 6 8 9 10 11 12 13 14 DE= -3.12D-08 DEPred=-2.52D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.76D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 0 0 -1 0 Eigenvalues --- 0.00217 0.00329 0.01008 0.01683 0.01914 Eigenvalues --- 0.01961 0.02056 0.02107 0.02166 0.02168 Eigenvalues --- 0.02173 0.02184 0.02194 0.02304 0.02724 Eigenvalues --- 0.07567 0.11094 0.14915 0.15764 0.15913 Eigenvalues --- 0.15998 0.16006 0.16209 0.16409 0.18408 Eigenvalues --- 0.21150 0.22009 0.22137 0.22851 0.23465 Eigenvalues --- 0.24525 0.25172 0.31344 0.32316 0.34453 Eigenvalues --- 0.35052 0.35260 0.35278 0.35344 0.35420 Eigenvalues --- 0.35784 0.35943 0.37071 0.38828 0.41795 Eigenvalues --- 0.44989 0.45815 0.46525 0.48433 0.53586 Eigenvalues --- 0.57139 0.90410 0.95939 0.97561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-5.13599067D-09. 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: 1.37856 -0.37856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031965 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 -0.00001 -0.00000 -0.00001 -0.00001 2.63559 R2 2.63295 0.00000 -0.00000 0.00000 0.00000 2.63295 R3 2.05128 0.00000 -0.00000 0.00000 0.00000 2.05128 R4 2.63186 0.00001 -0.00000 0.00001 0.00001 2.63187 R5 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R6 2.66005 -0.00001 0.00002 -0.00003 -0.00001 2.66004 R7 2.05329 -0.00000 -0.00000 -0.00000 -0.00000 2.05329 R8 2.66526 0.00002 0.00001 0.00002 0.00004 2.66530 R9 2.77721 0.00001 -0.00001 0.00001 -0.00000 2.77720 R10 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R11 2.79039 -0.00001 -0.00000 -0.00003 -0.00003 2.79036 R12 2.04809 0.00000 -0.00000 0.00000 0.00000 2.04810 R13 2.31967 0.00003 0.00001 0.00003 0.00003 2.31970 R14 2.32539 0.00001 0.00000 0.00001 0.00001 2.32541 R15 2.54264 -0.00000 0.00001 -0.00000 0.00001 2.54265 R16 2.06187 0.00000 -0.00000 0.00000 0.00000 2.06187 R17 2.78002 -0.00001 0.00000 -0.00002 -0.00002 2.78001 R18 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05140 R19 2.29758 -0.00000 -0.00000 0.00000 0.00000 2.29758 R20 2.10545 -0.00000 0.00000 -0.00000 -0.00000 2.10545 A1 2.08453 0.00000 -0.00001 0.00000 -0.00001 2.08453 A2 2.10681 -0.00000 0.00000 -0.00002 -0.00001 2.10680 A3 2.09178 0.00000 0.00001 0.00001 0.00002 2.09180 A4 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A5 2.09987 -0.00000 -0.00000 -0.00001 -0.00001 2.09986 A6 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A7 2.13392 0.00000 0.00002 -0.00001 0.00002 2.13394 A8 2.08573 -0.00000 -0.00001 -0.00000 -0.00001 2.08572 A9 2.06322 -0.00000 -0.00001 0.00001 -0.00000 2.06322 A10 2.02488 0.00000 -0.00003 0.00002 -0.00001 2.02487 A11 2.03793 -0.00000 -0.00007 0.00001 -0.00006 2.03787 A12 2.21844 -0.00000 0.00010 -0.00003 0.00007 2.21851 A13 2.13614 -0.00001 0.00001 -0.00002 -0.00001 2.13613 A14 2.13186 0.00001 0.00003 0.00001 0.00005 2.13191 A15 2.01362 -0.00000 -0.00004 0.00000 -0.00004 2.01358 A16 2.09166 0.00000 0.00001 0.00000 0.00002 2.09167 A17 2.11843 0.00000 0.00001 0.00001 0.00002 2.11845 A18 2.07292 -0.00000 -0.00002 -0.00001 -0.00004 2.07289 A19 2.05449 0.00000 0.00001 0.00000 0.00001 2.05450 A20 2.04120 0.00000 0.00000 0.00001 0.00002 2.04121 A21 2.18667 -0.00000 -0.00001 -0.00001 -0.00003 2.18664 A22 2.25362 0.00000 0.00014 -0.00004 0.00010 2.25372 A23 1.98445 -0.00000 -0.00008 0.00002 -0.00007 1.98438 A24 2.04139 0.00000 -0.00006 0.00002 -0.00003 2.04136 A25 2.09225 0.00001 -0.00004 0.00003 -0.00000 2.09225 A26 2.16074 -0.00001 0.00005 -0.00003 0.00002 2.16075 A27 2.03005 -0.00000 -0.00001 -0.00000 -0.00001 2.03004 A28 2.16879 -0.00001 0.00000 -0.00001 -0.00001 2.16878 A29 2.00128 0.00000 -0.00000 0.00000 -0.00000 2.00128 A30 2.11310 0.00001 -0.00000 0.00001 0.00001 2.11312 D1 0.01574 0.00000 0.00001 0.00004 0.00005 0.01579 D2 -3.13200 0.00000 0.00000 0.00006 0.00006 -3.13195 D3 -3.13678 0.00000 0.00003 0.00003 0.00006 -3.13672 D4 -0.00133 0.00000 0.00002 0.00004 0.00006 -0.00128 D5 0.00540 0.00000 0.00001 -0.00002 -0.00002 0.00539 D6 3.12663 -0.00000 0.00002 -0.00005 -0.00003 3.12660 D7 -3.12536 -0.00000 -0.00001 -0.00001 -0.00002 -3.12538 D8 -0.00413 -0.00000 0.00000 -0.00003 -0.00003 -0.00416 D9 -0.00384 -0.00000 -0.00003 -0.00001 -0.00003 -0.00387 D10 3.11090 -0.00000 -0.00002 -0.00003 -0.00005 3.11085 D11 -3.13932 -0.00000 -0.00002 -0.00002 -0.00004 -3.13936 D12 -0.02458 -0.00000 -0.00001 -0.00004 -0.00005 -0.02463 D13 -0.02784 -0.00000 0.00003 -0.00005 -0.00002 -0.02786 D14 3.05191 -0.00000 -0.00002 -0.00009 -0.00011 3.05179 D15 3.14027 -0.00000 0.00002 -0.00003 -0.00001 3.14026 D16 -0.06316 -0.00000 -0.00004 -0.00007 -0.00010 -0.06326 D17 0.04974 0.00000 -0.00002 0.00007 0.00006 0.04980 D18 -3.02891 0.00000 -0.00004 0.00016 0.00012 -3.02879 D19 -3.02260 0.00000 0.00005 0.00011 0.00017 -3.02244 D20 0.18193 0.00000 0.00003 0.00020 0.00023 0.18216 D21 -2.57448 0.00000 -0.00062 0.00008 -0.00054 -2.57502 D22 0.47045 -0.00000 -0.00063 0.00005 -0.00058 0.46987 D23 0.49742 -0.00000 -0.00069 0.00004 -0.00065 0.49677 D24 -2.74084 -0.00000 -0.00070 0.00001 -0.00069 -2.74153 D25 -0.03972 -0.00000 -0.00000 -0.00004 -0.00004 -0.03976 D26 3.12171 -0.00000 -0.00002 -0.00001 -0.00003 3.12168 D27 3.04290 -0.00000 0.00002 -0.00012 -0.00010 3.04280 D28 -0.07886 -0.00000 0.00001 -0.00009 -0.00009 -0.07894 D29 0.72339 0.00000 -0.00016 -0.00012 -0.00028 0.72311 D30 -2.45970 -0.00000 -0.00017 -0.00013 -0.00030 -2.46001 D31 -2.35939 0.00000 -0.00019 -0.00003 -0.00022 -2.35961 D32 0.74070 -0.00000 -0.00020 -0.00005 -0.00025 0.74046 D33 3.06395 -0.00000 -0.00008 -0.00008 -0.00016 3.06379 D34 -0.05854 -0.00000 -0.00008 -0.00004 -0.00012 -0.05865 D35 0.02167 -0.00000 -0.00007 -0.00005 -0.00012 0.02155 D36 -3.10082 0.00000 -0.00007 -0.00000 -0.00007 -3.10089 D37 -3.10521 0.00000 0.00013 0.00014 0.00026 -3.10495 D38 0.03235 0.00000 0.00011 0.00012 0.00023 0.03258 D39 0.01867 0.00000 0.00013 0.00010 0.00022 0.01889 D40 -3.12695 -0.00000 0.00011 0.00007 0.00019 -3.12677 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-6.660401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3927 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4104 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4696 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4766 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2275 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2305 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3455 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0911 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4711 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2158 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.435 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7116 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8504 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9918 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.3136 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.2649 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.5038 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2141 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.0173 -DE/DX = 0.0 ! ! A11 A(3,4,11) 116.765 -DE/DX = 0.0 ! ! A12 A(5,4,11) 127.1075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3916 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.1468 -DE/DX = 0.0 ! ! A15 A(6,5,8) 115.3718 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8431 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3772 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7697 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.7136 -DE/DX = 0.0 ! ! A20 A(5,8,10) 116.952 -DE/DX = 0.0 ! ! A21 A(9,8,10) 125.2867 -DE/DX = 0.0 ! ! A22 A(4,11,12) 129.1229 -DE/DX = 0.0 ! ! A23 A(4,11,17) 113.7004 -DE/DX = 0.0 ! ! A24 A(12,11,17) 116.9633 -DE/DX = 0.0 ! ! A25 A(11,12,13) 119.8772 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.8011 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.3133 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.2628 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.6649 -DE/DX = 0.0 ! ! A30 A(14,13,15) 121.072 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9019 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.4505 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.7241 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.0765 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3097 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.1426 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.0698 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.2368 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.22 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 178.2413 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.8698 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -1.4086 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.5954 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.8615 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9245 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -3.6187 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 2.8501 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -173.5439 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -173.1825 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 10.4235 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -147.5067 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 26.9549 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 28.5 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -157.0384 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -2.276 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.8607 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 174.3452 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -4.5181 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 41.4473 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -140.9306 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -135.183 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 42.4391 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 175.5514 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -3.354 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 1.2417 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -177.6637 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -177.9156 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 1.8536 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 1.0696 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -179.1611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004024 0.088523 -0.010681 2 6 0 -0.043559 -0.020426 1.379195 3 6 0 1.142037 -0.109053 2.104576 4 6 0 2.405378 -0.097786 1.483856 5 6 0 2.401984 -0.026257 0.075282 6 6 0 1.227271 0.088534 -0.662749 7 1 0 1.294126 0.157731 -1.742275 8 7 0 3.639982 -0.146476 -0.720514 9 8 0 4.457782 -0.995887 -0.379200 10 8 0 3.745178 0.587440 -1.702625 11 6 0 3.577887 -0.080304 2.369711 12 6 0 4.779622 0.493114 2.176275 13 6 0 5.785193 0.467393 3.249763 14 8 0 6.880084 0.990668 3.174726 15 1 0 5.469669 -0.076609 4.169463 16 1 0 5.064666 1.004393 1.262063 17 1 0 3.396096 -0.530562 3.346801 18 1 0 1.102986 -0.164719 3.189003 19 1 0 -0.995685 -0.030885 1.901299 20 1 0 -0.920732 0.162801 -0.587237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394700 0.000000 3 C 2.413877 1.392720 0.000000 4 C 2.841402 2.452393 1.407640 0.000000 5 C 2.410277 2.771444 2.390053 1.410393 0.000000 6 C 1.393298 2.407574 2.775678 2.455720 1.392055 7 H 2.165271 3.400692 3.859088 3.421708 2.136518 8 N 3.719928 4.241831 3.771241 2.527026 1.476612 9 O 4.606459 4.930065 4.236718 2.913747 2.317983 10 O 4.143441 4.921548 4.664356 3.523954 2.311222 11 C 4.304051 3.754941 2.450406 1.469634 2.578774 12 C 5.275389 4.915499 3.687786 2.542763 3.215134 13 C 6.655003 6.140956 4.816912 3.854997 4.665525 14 O 7.638823 7.223785 5.939679 4.905789 5.540224 15 H 6.889280 6.179355 4.795123 4.074655 5.116204 16 H 5.305686 5.211327 4.163725 2.887179 3.092016 17 H 4.818378 3.995365 2.607983 2.153923 3.456216 18 H 3.395229 2.147275 1.086557 2.146680 3.376659 19 H 2.157155 1.085932 2.148788 3.427239 3.857268 20 H 1.085490 2.160985 3.402172 3.926874 3.393393 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 N 2.424818 2.576738 0.000000 9 O 3.419440 3.632840 1.227514 0.000000 10 O 2.769496 2.488750 1.230545 2.183159 0.000000 11 C 3.840536 4.709634 3.091556 3.028038 4.130107 12 C 4.565407 5.255111 3.177930 2.975089 4.015574 13 C 6.018798 6.722054 4.554323 4.131897 5.357444 14 O 6.891615 7.488231 5.192711 4.737546 5.811951 15 H 6.432378 7.241457 5.221542 4.749665 6.155992 16 H 4.389681 4.894880 2.699043 2.657663 3.271738 17 H 4.600389 5.548939 4.092683 3.902152 5.183482 18 H 3.862069 4.945503 4.660580 4.967652 5.610253 19 H 3.395605 4.307486 5.326976 5.989341 5.987184 20 H 2.150613 2.497946 4.573131 5.505838 4.816132 11 12 13 14 15 11 C 0.000000 12 C 1.345508 0.000000 13 C 2.438578 1.471125 0.000000 14 O 3.563641 2.378320 1.215827 0.000000 15 H 2.611122 2.184844 1.114155 2.029249 0.000000 16 H 2.148013 1.085560 2.181394 2.637084 3.128189 17 H 1.091094 2.081390 2.590967 3.805512 2.276521 18 H 2.608353 3.869886 4.725074 5.891519 4.476269 19 H 4.597762 5.805545 6.931590 8.043191 6.851821 20 H 5.388898 6.343512 7.732061 8.700027 7.969989 16 17 18 19 20 16 H 0.000000 17 H 3.079991 0.000000 18 H 4.557941 2.327466 0.000000 19 H 6.181284 4.650473 2.465869 0.000000 20 H 6.320852 5.881532 4.296823 2.497187 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219289 -0.585649 -0.266668 2 6 0 2.628107 -1.834354 -0.075810 3 6 0 1.255266 -1.929210 0.138618 4 6 0 0.420585 -0.796372 0.176521 5 6 0 1.061647 0.449973 0.018818 6 6 0 2.428309 0.560477 -0.221686 7 1 0 2.856883 1.547369 -0.352075 8 7 0 0.341243 1.729407 0.175179 9 8 0 -0.462473 1.822886 1.098268 10 8 0 0.631898 2.632529 -0.608487 11 6 0 -1.023586 -1.042017 0.294215 12 6 0 -2.049517 -0.329334 -0.205724 13 6 0 -3.427983 -0.817414 -0.045036 14 8 0 -4.409078 -0.257887 -0.495166 15 1 0 -3.520987 -1.766437 0.531199 16 1 0 -1.929132 0.601509 -0.751142 17 1 0 -1.269542 -1.982414 0.789842 18 1 0 0.798642 -2.907938 0.257751 19 1 0 3.232506 -2.736245 -0.099092 20 1 0 4.287440 -0.498519 -0.439151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851762 0.5435823 0.4033950 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19272 -19.19267 -19.14719 -14.58228 -10.27800 Alpha occ. eigenvalues -- -10.27149 -10.24975 -10.23728 -10.23400 -10.23179 Alpha occ. eigenvalues -- -10.23061 -10.22995 -10.21462 -1.23595 -1.06326 Alpha occ. eigenvalues -- -1.04163 -0.90903 -0.83316 -0.81970 -0.77900 Alpha occ. eigenvalues -- -0.71836 -0.66935 -0.63708 -0.60491 -0.58093 Alpha occ. eigenvalues -- -0.56335 -0.54018 -0.52301 -0.52128 -0.49621 Alpha occ. eigenvalues -- -0.48444 -0.46834 -0.46371 -0.42677 -0.41810 Alpha occ. eigenvalues -- -0.40412 -0.40326 -0.39539 -0.38617 -0.33198 Alpha occ. eigenvalues -- -0.31860 -0.31594 -0.30708 -0.28286 -0.26366 Alpha occ. eigenvalues -- -0.25703 Alpha virt. eigenvalues -- -0.10263 -0.07387 -0.03163 -0.01154 0.05900 Alpha virt. eigenvalues -- 0.06468 0.08932 0.12044 0.12852 0.12951 Alpha virt. eigenvalues -- 0.14452 0.14933 0.16464 0.18145 0.22323 Alpha virt. eigenvalues -- 0.25446 0.26504 0.27684 0.28033 0.30307 Alpha virt. eigenvalues -- 0.30958 0.35928 0.37565 0.40277 0.45969 Alpha virt. eigenvalues -- 0.47163 0.49014 0.49560 0.50581 0.52337 Alpha virt. eigenvalues -- 0.53324 0.54870 0.55723 0.56857 0.57337 Alpha virt. eigenvalues -- 0.57609 0.57873 0.58229 0.60019 0.62631 Alpha virt. eigenvalues -- 0.63279 0.65864 0.66830 0.68281 0.69632 Alpha virt. eigenvalues -- 0.71617 0.76121 0.78471 0.79050 0.79407 Alpha virt. eigenvalues -- 0.80370 0.81068 0.81913 0.83665 0.85161 Alpha virt. eigenvalues -- 0.86279 0.86908 0.88961 0.89324 0.91144 Alpha virt. eigenvalues -- 0.92661 0.95195 0.96969 0.97715 0.99124 Alpha virt. eigenvalues -- 1.00687 1.04449 1.05137 1.05849 1.06942 Alpha virt. eigenvalues -- 1.07824 1.09003 1.10547 1.13577 1.16284 Alpha virt. eigenvalues -- 1.16926 1.19962 1.23236 1.27416 1.31758 Alpha virt. eigenvalues -- 1.35467 1.35763 1.37256 1.40926 1.42467 Alpha virt. eigenvalues -- 1.44794 1.45781 1.46062 1.49203 1.51666 Alpha virt. eigenvalues -- 1.55067 1.56489 1.61619 1.62309 1.68712 Alpha virt. eigenvalues -- 1.72547 1.74036 1.76785 1.76977 1.77697 Alpha virt. eigenvalues -- 1.79248 1.81089 1.81880 1.84131 1.87156 Alpha virt. eigenvalues -- 1.88888 1.92219 1.93044 1.95782 1.96856 Alpha virt. eigenvalues -- 1.99231 2.00451 2.04855 2.05464 2.06280 Alpha virt. eigenvalues -- 2.09549 2.10048 2.12048 2.16370 2.20010 Alpha virt. eigenvalues -- 2.21468 2.21988 2.25671 2.27484 2.29212 Alpha virt. eigenvalues -- 2.33015 2.39338 2.40911 2.43938 2.50692 Alpha virt. eigenvalues -- 2.54108 2.56762 2.59045 2.60813 2.62648 Alpha virt. eigenvalues -- 2.65317 2.66181 2.70384 2.73351 2.77747 Alpha virt. eigenvalues -- 2.80478 2.85545 2.86735 2.89094 2.94460 Alpha virt. eigenvalues -- 2.96459 3.02337 3.04791 3.21287 3.39171 Alpha virt. eigenvalues -- 3.71168 3.81233 3.88339 3.92193 4.04978 Alpha virt. eigenvalues -- 4.08376 4.09441 4.13536 4.20395 4.32577 Alpha virt. eigenvalues -- 4.33972 4.43937 4.70930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882478 0.532340 -0.022357 -0.036546 -0.017045 0.502923 2 C 0.532340 4.864954 0.506706 -0.017294 -0.047517 -0.024881 3 C -0.022357 0.506706 5.026239 0.485380 -0.009296 -0.055699 4 C -0.036546 -0.017294 0.485380 4.723422 0.473257 -0.033713 5 C -0.017045 -0.047517 -0.009296 0.473257 5.026325 0.474638 6 C 0.502923 -0.024881 -0.055699 -0.033713 0.474638 4.981850 7 H -0.034216 0.004191 0.000440 0.004379 -0.036169 0.354868 8 N 0.004455 -0.000203 0.005204 -0.045072 0.159207 -0.053901 9 O -0.000079 0.000001 0.000178 0.000570 -0.079832 0.002500 10 O 0.000744 -0.000009 -0.000097 0.002347 -0.089458 0.005474 11 C -0.000253 0.006963 -0.055781 0.363783 -0.060370 0.008298 12 C 0.000024 -0.000226 0.004680 -0.015740 -0.011669 0.000056 13 C -0.000000 0.000001 -0.000176 0.002521 0.000296 0.000002 14 O -0.000000 -0.000000 0.000000 -0.000098 0.000003 0.000000 15 H -0.000000 -0.000000 -0.000013 0.000315 0.000022 0.000000 16 H -0.000007 0.000012 0.000051 -0.007866 0.002891 -0.000016 17 H 0.000003 0.000257 -0.006926 -0.038351 0.005143 -0.000135 18 H 0.004632 -0.040414 0.358710 -0.044824 0.005104 0.000496 19 H -0.040117 0.361717 -0.037444 0.003593 0.000787 0.004313 20 H 0.361719 -0.039656 0.004367 0.000809 0.003859 -0.037896 7 8 9 10 11 12 1 C -0.034216 0.004455 -0.000079 0.000744 -0.000253 0.000024 2 C 0.004191 -0.000203 0.000001 -0.000009 0.006963 -0.000226 3 C 0.000440 0.005204 0.000178 -0.000097 -0.055781 0.004680 4 C 0.004379 -0.045072 0.000570 0.002347 0.363783 -0.015740 5 C -0.036169 0.159207 -0.079832 -0.089458 -0.060370 -0.011669 6 C 0.354868 -0.053901 0.002500 0.005474 0.008298 0.000056 7 H 0.526681 -0.010008 0.000184 0.011126 -0.000113 0.000004 8 N -0.010008 6.056067 0.283563 0.276049 -0.014013 0.001216 9 O 0.000184 0.283563 8.251356 -0.088940 -0.001292 0.001018 10 O 0.011126 0.276049 -0.088940 8.251735 0.000341 -0.000540 11 C -0.000113 -0.014013 -0.001292 0.000341 5.126788 0.453530 12 C 0.000004 0.001216 0.001018 -0.000540 0.453530 5.283139 13 C -0.000000 -0.000020 -0.000104 -0.000001 0.017747 0.321051 14 O 0.000000 -0.000001 0.000002 0.000000 0.003580 -0.057803 15 H 0.000000 -0.000002 -0.000006 0.000000 0.012614 -0.135896 16 H 0.000004 0.000454 -0.002207 0.000429 -0.045693 0.353689 17 H 0.000002 0.000025 -0.000020 -0.000000 0.359166 -0.065142 18 H 0.000014 -0.000062 0.000004 0.000001 -0.008201 0.000239 19 H -0.000150 0.000004 -0.000000 0.000000 -0.000168 0.000001 20 H -0.004816 -0.000084 0.000001 0.000001 0.000006 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.004632 2 C 0.000001 -0.000000 -0.000000 0.000012 0.000257 -0.040414 3 C -0.000176 0.000000 -0.000013 0.000051 -0.006926 0.358710 4 C 0.002521 -0.000098 0.000315 -0.007866 -0.038351 -0.044824 5 C 0.000296 0.000003 0.000022 0.002891 0.005143 0.005104 6 C 0.000002 0.000000 0.000000 -0.000016 -0.000135 0.000496 7 H -0.000000 0.000000 0.000000 0.000004 0.000002 0.000014 8 N -0.000020 -0.000001 -0.000002 0.000454 0.000025 -0.000062 9 O -0.000104 0.000002 -0.000006 -0.002207 -0.000020 0.000004 10 O -0.000001 0.000000 0.000000 0.000429 -0.000000 0.000001 11 C 0.017747 0.003580 0.012614 -0.045693 0.359166 -0.008201 12 C 0.321051 -0.057803 -0.135896 0.353689 -0.065142 0.000239 13 C 4.568987 0.537025 0.350595 -0.027277 -0.005499 -0.000005 14 O 0.537025 7.977951 -0.054645 0.001303 0.000130 -0.000000 15 H 0.350595 -0.054645 0.707917 0.005296 0.012524 0.000012 16 H -0.027277 0.001303 0.005296 0.545525 0.005145 0.000002 17 H -0.005499 0.000130 0.012524 0.005145 0.574769 0.006422 18 H -0.000005 -0.000000 0.000012 0.000002 0.006422 0.570045 19 H -0.000000 0.000000 0.000000 0.000000 -0.000007 -0.005155 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000171 19 20 1 C -0.040117 0.361719 2 C 0.361717 -0.039656 3 C -0.037444 0.004367 4 C 0.003593 0.000809 5 C 0.000787 0.003859 6 C 0.004313 -0.037896 7 H -0.000150 -0.004816 8 N 0.000004 -0.000084 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000006 12 C 0.000001 -0.000000 13 C -0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000007 -0.000000 18 H -0.005155 -0.000171 19 H 0.563153 -0.004768 20 H -0.004768 0.559469 Mulliken charges: 1 1 C -0.138696 2 C -0.106943 3 C -0.204165 4 C 0.179127 5 C 0.199825 6 C -0.129178 7 H 0.183579 8 N 0.337121 9 O -0.366896 10 O -0.369202 11 C -0.166930 12 C -0.131630 13 C 0.234858 14 O -0.407448 15 H 0.101269 16 H 0.168266 17 H 0.152493 18 H 0.153152 19 H 0.154240 20 H 0.157159 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018462 2 C 0.047297 3 C -0.051013 4 C 0.179127 5 C 0.199825 6 C 0.054401 8 N 0.337121 9 O -0.366896 10 O -0.369202 11 C -0.014438 12 C 0.036636 13 C 0.336127 14 O -0.407448 Electronic spatial extent (au): = 2617.6784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3997 Y= -4.4757 Z= 0.3823 Tot= 7.0239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.2826 YY= -72.5114 ZZ= -76.3507 XY= 1.0964 XZ= -3.1968 YZ= -1.4289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2343 YY= 3.5369 ZZ= -0.3025 XY= 1.0964 XZ= -3.1968 YZ= -1.4289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.7867 YYY= -20.3158 ZZZ= -0.7059 XYY= 0.5333 XXY= -3.9524 XXZ= 11.8858 XZZ= -8.2691 YZZ= 5.2576 YYZ= 4.7921 XYZ= 5.9165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2578.1509 YYYY= -928.0953 ZZZZ= -148.0052 XXXY= -6.4612 XXXZ= -96.9987 YYYX= -11.6239 YYYZ= 4.3721 ZZZX= 7.7752 ZZZY= 0.3507 XXYY= -477.9820 XXZZ= -416.4685 YYZZ= -187.5468 XXYZ= -3.1944 YYXZ= 5.5267 ZZXY= 8.3819 N-N= 7.258655057542D+02 E-N=-2.914082345302D+03 KE= 6.217581456285D+02 B after Tr= -0.022942 0.018388 -0.015365 Rot= 0.999968 -0.007520 -0.002246 -0.001544 Ang= -0.92 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,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=1.39469964 B2=1.39272036 B3=1.40764005 B4=1.41039312 B5=1.39329755 B6=1.08380496 B7=1.47661193 B8=1.22751411 B9=1.23054506 B10=1.46963367 B11=1.34550781 B12=1.47112532 B13=1.21582665 B14=1.11415505 B15=1.08556014 B16=1.09109399 B17=1.08655687 B18=1.08593158 B19=1.08549008 A1=119.99180411 A2=122.26487772 A3=116.0172793 A4=119.43500482 A5=121.37715784 A6=122.14684923 A7=117.71357321 A8=116.9519854 A9=116.76496354 A10=129.12288368 A11=119.8772271 A12=124.26276827 A13=114.66486537 A14=123.80108121 A15=113.70043373 A16=119.50379062 A17=120.31361221 A18=120.71159378 D1=-0.21995433 D2=-1.59535775 D3=0.90188705 D4=179.14264357 D5=-173.54393432 D6=41.44734988 D7=-140.93061438 D8=174.86146133 D9=-147.50667509 D10=175.55137582 D11=-177.91564085 D12=1.85363149 D13=-3.3539794 D14=26.95490375 D15=178.24126145 D16=-179.45047528 D17=-179.72412134 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H7O3N E Syn Anti T1\\0,1\C,-0.0040235121,0.088523191,-0.010681048\C,-0.0435586211,-0.0 204261719,1.379194524\C,1.1420372369,-0.1090529815,2.1045756319\C,2.40 53780938,-0.0977861183,1.4838555356\C,2.4019835658,-0.026256533,0.0752 815202\C,1.2272707066,0.0885338461,-0.662748997\H,1.2941260675,0.15773 07662,-1.7422745083\N,3.6399820218,-0.1464762041,-0.7205135889\O,4.457 7821102,-0.9958870101,-0.3791996601\O,3.7451782538,0.5874399242,-1.702 624585\C,3.5778874762,-0.0803044449,2.3697106357\C,4.7796218664,0.4931 137626,2.1762751995\C,5.7851927916,0.4673928489,3.2497626242\O,6.88008 40232,0.9906682966,3.1747263086\H,5.4696685986,-0.0766088727,4.1694626 236\H,5.0646655164,1.0043932085,1.2620628263\H,3.3960962928,-0.5305616 702,3.3468014621\H,1.1029855302,-0.1647189682,3.1890027085\H,-0.995685 1489,-0.0308846795,1.9012990129\H,-0.9207323576,0.162800512,-0.5872367 538\\Version=ES64L-G16RevC.01\State=1-A\HF=-627.4612499\RMSD=5.744e-09 \RMSF=9.765e-06\Dipole=-2.6809112,-0.2998824,0.5992873\Quadrupole=-1.7 666911,-0.7086063,2.4752975,-1.8091726,-1.3432236,-1.9654698\PG=C01 [X (C9H7N1O3)]\\@ The archive entry for this job was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 50 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:54:51 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" --------------------- C9H7O3N E Syn Anti T1 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0040235121,0.088523191,-0.010681048 C,0,-0.0435586211,-0.0204261719,1.379194524 C,0,1.1420372369,-0.1090529815,2.1045756319 C,0,2.4053780938,-0.0977861183,1.4838555356 C,0,2.4019835658,-0.026256533,0.0752815202 C,0,1.2272707066,0.0885338461,-0.662748997 H,0,1.2941260675,0.1577307662,-1.7422745083 N,0,3.6399820218,-0.1464762041,-0.7205135889 O,0,4.4577821102,-0.9958870101,-0.3791996601 O,0,3.7451782538,0.5874399242,-1.702624585 C,0,3.5778874762,-0.0803044449,2.3697106357 C,0,4.7796218664,0.4931137626,2.1762751995 C,0,5.7851927916,0.4673928489,3.2497626242 O,0,6.8800840232,0.9906682966,3.1747263086 H,0,5.4696685986,-0.0766088727,4.1694626236 H,0,5.0646655164,1.0043932085,1.2620628263 H,0,3.3960962928,-0.5305616702,3.3468014621 H,0,1.1029855302,-0.1647189682,3.1890027085 H,0,-0.9956851489,-0.0308846795,1.9012990129 H,0,-0.9207323576,0.162800512,-0.5872367538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3927 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4076 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4104 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4696 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3921 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4766 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2275 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2305 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3455 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4711 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2158 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1142 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.435 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 120.7116 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 119.8504 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9918 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.3136 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.6937 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.2649 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 119.5038 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.2141 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.0173 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 116.765 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 127.1075 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.3916 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.1468 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 115.3718 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8431 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.3772 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7697 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 117.7136 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 116.952 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 125.2867 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 129.1229 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 113.7004 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 116.9633 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 119.8772 calculate D2E/DX2 analytically ! ! A26 A(11,12,16) 123.8011 calculate D2E/DX2 analytically ! ! A27 A(13,12,16) 116.3133 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.2628 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 114.6649 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 121.072 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) -179.4505 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -179.7241 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) -0.0765 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3097 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.1426 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) -179.0698 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) -0.2368 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.22 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 178.2413 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.8698 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -1.4086 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5954 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.8615 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 179.9245 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) -3.6187 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 2.8501 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -173.5439 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -173.1825 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 10.4235 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) -147.5067 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,17) 26.9549 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 28.5 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,17) -157.0384 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -2.276 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 178.8607 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 174.3452 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -4.5181 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 41.4473 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) -140.9306 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -135.183 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) 42.4391 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,13) 175.5514 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,16) -3.354 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) 1.2417 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,16) -177.6637 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -177.9156 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,15) 1.8536 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,14) 1.0696 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,15) -179.1611 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 -0.004024 0.088523 -0.010681 2 6 0 -0.043559 -0.020426 1.379195 3 6 0 1.142037 -0.109053 2.104576 4 6 0 2.405378 -0.097786 1.483856 5 6 0 2.401984 -0.026257 0.075282 6 6 0 1.227271 0.088534 -0.662749 7 1 0 1.294126 0.157731 -1.742275 8 7 0 3.639982 -0.146476 -0.720514 9 8 0 4.457782 -0.995887 -0.379200 10 8 0 3.745178 0.587440 -1.702625 11 6 0 3.577887 -0.080304 2.369711 12 6 0 4.779622 0.493114 2.176275 13 6 0 5.785193 0.467393 3.249763 14 8 0 6.880084 0.990668 3.174726 15 1 0 5.469669 -0.076609 4.169463 16 1 0 5.064666 1.004393 1.262063 17 1 0 3.396096 -0.530562 3.346801 18 1 0 1.102986 -0.164719 3.189003 19 1 0 -0.995685 -0.030885 1.901299 20 1 0 -0.920732 0.162801 -0.587237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394700 0.000000 3 C 2.413877 1.392720 0.000000 4 C 2.841402 2.452393 1.407640 0.000000 5 C 2.410277 2.771444 2.390053 1.410393 0.000000 6 C 1.393298 2.407574 2.775678 2.455720 1.392055 7 H 2.165271 3.400692 3.859088 3.421708 2.136518 8 N 3.719928 4.241831 3.771241 2.527026 1.476612 9 O 4.606459 4.930065 4.236718 2.913747 2.317983 10 O 4.143441 4.921548 4.664356 3.523954 2.311222 11 C 4.304051 3.754941 2.450406 1.469634 2.578774 12 C 5.275389 4.915499 3.687786 2.542763 3.215134 13 C 6.655003 6.140956 4.816912 3.854997 4.665525 14 O 7.638823 7.223785 5.939679 4.905789 5.540224 15 H 6.889280 6.179355 4.795123 4.074655 5.116204 16 H 5.305686 5.211327 4.163725 2.887179 3.092016 17 H 4.818378 3.995365 2.607983 2.153923 3.456216 18 H 3.395229 2.147275 1.086557 2.146680 3.376659 19 H 2.157155 1.085932 2.148788 3.427239 3.857268 20 H 1.085490 2.160985 3.402172 3.926874 3.393393 6 7 8 9 10 6 C 0.000000 7 H 1.083805 0.000000 8 N 2.424818 2.576738 0.000000 9 O 3.419440 3.632840 1.227514 0.000000 10 O 2.769496 2.488750 1.230545 2.183159 0.000000 11 C 3.840536 4.709634 3.091556 3.028038 4.130107 12 C 4.565407 5.255111 3.177930 2.975089 4.015574 13 C 6.018798 6.722054 4.554323 4.131897 5.357444 14 O 6.891615 7.488231 5.192711 4.737546 5.811951 15 H 6.432378 7.241457 5.221542 4.749665 6.155992 16 H 4.389681 4.894880 2.699043 2.657663 3.271738 17 H 4.600389 5.548939 4.092683 3.902152 5.183482 18 H 3.862069 4.945503 4.660580 4.967652 5.610253 19 H 3.395605 4.307486 5.326976 5.989341 5.987184 20 H 2.150613 2.497946 4.573131 5.505838 4.816132 11 12 13 14 15 11 C 0.000000 12 C 1.345508 0.000000 13 C 2.438578 1.471125 0.000000 14 O 3.563641 2.378320 1.215827 0.000000 15 H 2.611122 2.184844 1.114155 2.029249 0.000000 16 H 2.148013 1.085560 2.181394 2.637084 3.128189 17 H 1.091094 2.081390 2.590967 3.805512 2.276521 18 H 2.608353 3.869886 4.725074 5.891519 4.476269 19 H 4.597762 5.805545 6.931590 8.043191 6.851821 20 H 5.388898 6.343512 7.732061 8.700027 7.969989 16 17 18 19 20 16 H 0.000000 17 H 3.079991 0.000000 18 H 4.557941 2.327466 0.000000 19 H 6.181284 4.650473 2.465869 0.000000 20 H 6.320852 5.881532 4.296823 2.497187 0.000000 Stoichiometry C9H7NO3 Framework group C1[X(C9H7NO3)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219289 -0.585649 -0.266668 2 6 0 2.628107 -1.834354 -0.075810 3 6 0 1.255266 -1.929210 0.138618 4 6 0 0.420585 -0.796372 0.176521 5 6 0 1.061647 0.449973 0.018818 6 6 0 2.428309 0.560477 -0.221686 7 1 0 2.856883 1.547369 -0.352075 8 7 0 0.341243 1.729407 0.175179 9 8 0 -0.462473 1.822886 1.098268 10 8 0 0.631898 2.632529 -0.608487 11 6 0 -1.023586 -1.042017 0.294215 12 6 0 -2.049517 -0.329334 -0.205724 13 6 0 -3.427983 -0.817414 -0.045036 14 8 0 -4.409078 -0.257887 -0.495166 15 1 0 -3.520987 -1.766437 0.531199 16 1 0 -1.929132 0.601509 -0.751142 17 1 0 -1.269542 -1.982414 0.789842 18 1 0 0.798642 -2.907938 0.257751 19 1 0 3.232506 -2.736245 -0.099092 20 1 0 4.287440 -0.498519 -0.439151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851762 0.5435823 0.4033950 Standard basis: 6-31G(d) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 725.8655057542 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 3.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "/scratch/305152.kestrel.chem.wisc.edu/Gau-112846.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -627.461249902 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 209 NOA= 46 NOB= 46 NVA= 163 NVB= 163 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=273949727. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.19D-14 1.59D-09 XBig12= 3.08D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.19D-14 1.59D-09 XBig12= 6.67D+01 1.83D+00. 60 vectors produced by pass 2 Test12= 1.19D-14 1.59D-09 XBig12= 6.62D-01 9.90D-02. 60 vectors produced by pass 3 Test12= 1.19D-14 1.59D-09 XBig12= 3.95D-03 9.68D-03. 60 vectors produced by pass 4 Test12= 1.19D-14 1.59D-09 XBig12= 6.70D-06 2.34D-04. 51 vectors produced by pass 5 Test12= 1.19D-14 1.59D-09 XBig12= 7.35D-09 8.25D-06. 12 vectors produced by pass 6 Test12= 1.19D-14 1.59D-09 XBig12= 7.10D-12 2.49D-07. 3 vectors produced by pass 7 Test12= 1.19D-14 1.59D-09 XBig12= 6.98D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 366 with 63 vectors. Isotropic polarizability for W= 0.000000 116.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19272 -19.19267 -19.14719 -14.58228 -10.27800 Alpha occ. eigenvalues -- -10.27149 -10.24975 -10.23728 -10.23400 -10.23179 Alpha occ. eigenvalues -- -10.23061 -10.22995 -10.21462 -1.23595 -1.06326 Alpha occ. eigenvalues -- -1.04163 -0.90903 -0.83316 -0.81970 -0.77900 Alpha occ. eigenvalues -- -0.71836 -0.66935 -0.63708 -0.60491 -0.58093 Alpha occ. eigenvalues -- -0.56335 -0.54018 -0.52301 -0.52128 -0.49621 Alpha occ. eigenvalues -- -0.48444 -0.46834 -0.46371 -0.42677 -0.41810 Alpha occ. eigenvalues -- -0.40412 -0.40326 -0.39539 -0.38617 -0.33198 Alpha occ. eigenvalues -- -0.31860 -0.31594 -0.30708 -0.28286 -0.26366 Alpha occ. eigenvalues -- -0.25703 Alpha virt. eigenvalues -- -0.10263 -0.07387 -0.03163 -0.01154 0.05900 Alpha virt. eigenvalues -- 0.06468 0.08932 0.12044 0.12852 0.12951 Alpha virt. eigenvalues -- 0.14452 0.14933 0.16464 0.18145 0.22323 Alpha virt. eigenvalues -- 0.25446 0.26504 0.27684 0.28033 0.30307 Alpha virt. eigenvalues -- 0.30958 0.35928 0.37565 0.40277 0.45969 Alpha virt. eigenvalues -- 0.47163 0.49014 0.49560 0.50581 0.52337 Alpha virt. eigenvalues -- 0.53324 0.54870 0.55723 0.56857 0.57338 Alpha virt. eigenvalues -- 0.57609 0.57873 0.58229 0.60019 0.62631 Alpha virt. eigenvalues -- 0.63279 0.65864 0.66830 0.68281 0.69632 Alpha virt. eigenvalues -- 0.71617 0.76121 0.78471 0.79050 0.79407 Alpha virt. eigenvalues -- 0.80370 0.81068 0.81913 0.83665 0.85161 Alpha virt. eigenvalues -- 0.86279 0.86908 0.88961 0.89324 0.91144 Alpha virt. eigenvalues -- 0.92661 0.95195 0.96969 0.97715 0.99124 Alpha virt. eigenvalues -- 1.00687 1.04449 1.05137 1.05849 1.06942 Alpha virt. eigenvalues -- 1.07824 1.09003 1.10547 1.13577 1.16284 Alpha virt. eigenvalues -- 1.16926 1.19962 1.23236 1.27416 1.31758 Alpha virt. eigenvalues -- 1.35467 1.35763 1.37256 1.40926 1.42466 Alpha virt. eigenvalues -- 1.44794 1.45781 1.46062 1.49203 1.51666 Alpha virt. eigenvalues -- 1.55067 1.56489 1.61619 1.62309 1.68712 Alpha virt. eigenvalues -- 1.72547 1.74036 1.76785 1.76977 1.77697 Alpha virt. eigenvalues -- 1.79248 1.81089 1.81880 1.84131 1.87156 Alpha virt. eigenvalues -- 1.88888 1.92219 1.93044 1.95782 1.96856 Alpha virt. eigenvalues -- 1.99231 2.00451 2.04855 2.05464 2.06280 Alpha virt. eigenvalues -- 2.09549 2.10048 2.12048 2.16370 2.20010 Alpha virt. eigenvalues -- 2.21468 2.21988 2.25671 2.27484 2.29212 Alpha virt. eigenvalues -- 2.33015 2.39338 2.40911 2.43938 2.50692 Alpha virt. eigenvalues -- 2.54108 2.56762 2.59045 2.60813 2.62648 Alpha virt. eigenvalues -- 2.65317 2.66181 2.70384 2.73351 2.77747 Alpha virt. eigenvalues -- 2.80478 2.85545 2.86735 2.89094 2.94460 Alpha virt. eigenvalues -- 2.96459 3.02337 3.04791 3.21287 3.39171 Alpha virt. eigenvalues -- 3.71168 3.81233 3.88339 3.92193 4.04978 Alpha virt. eigenvalues -- 4.08376 4.09441 4.13536 4.20395 4.32577 Alpha virt. eigenvalues -- 4.33972 4.43937 4.70930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882478 0.532340 -0.022357 -0.036546 -0.017045 0.502923 2 C 0.532340 4.864954 0.506706 -0.017294 -0.047517 -0.024881 3 C -0.022357 0.506706 5.026239 0.485381 -0.009296 -0.055699 4 C -0.036546 -0.017294 0.485381 4.723422 0.473257 -0.033713 5 C -0.017045 -0.047517 -0.009296 0.473257 5.026325 0.474638 6 C 0.502923 -0.024881 -0.055699 -0.033713 0.474638 4.981850 7 H -0.034216 0.004191 0.000440 0.004379 -0.036169 0.354868 8 N 0.004455 -0.000203 0.005204 -0.045072 0.159207 -0.053901 9 O -0.000079 0.000001 0.000178 0.000570 -0.079832 0.002500 10 O 0.000744 -0.000009 -0.000097 0.002347 -0.089458 0.005474 11 C -0.000253 0.006963 -0.055781 0.363783 -0.060370 0.008298 12 C 0.000024 -0.000226 0.004680 -0.015740 -0.011669 0.000056 13 C -0.000000 0.000001 -0.000176 0.002521 0.000296 0.000002 14 O -0.000000 -0.000000 0.000000 -0.000098 0.000003 0.000000 15 H -0.000000 -0.000000 -0.000013 0.000315 0.000022 0.000000 16 H -0.000007 0.000012 0.000051 -0.007866 0.002891 -0.000016 17 H 0.000003 0.000257 -0.006926 -0.038351 0.005143 -0.000135 18 H 0.004632 -0.040414 0.358710 -0.044824 0.005104 0.000496 19 H -0.040117 0.361717 -0.037444 0.003593 0.000787 0.004313 20 H 0.361719 -0.039656 0.004367 0.000809 0.003859 -0.037896 7 8 9 10 11 12 1 C -0.034216 0.004455 -0.000079 0.000744 -0.000253 0.000024 2 C 0.004191 -0.000203 0.000001 -0.000009 0.006963 -0.000226 3 C 0.000440 0.005204 0.000178 -0.000097 -0.055781 0.004680 4 C 0.004379 -0.045072 0.000570 0.002347 0.363783 -0.015740 5 C -0.036169 0.159207 -0.079832 -0.089458 -0.060370 -0.011669 6 C 0.354868 -0.053901 0.002500 0.005474 0.008298 0.000056 7 H 0.526681 -0.010008 0.000184 0.011126 -0.000113 0.000004 8 N -0.010008 6.056068 0.283563 0.276049 -0.014013 0.001216 9 O 0.000184 0.283563 8.251356 -0.088940 -0.001292 0.001018 10 O 0.011126 0.276049 -0.088940 8.251735 0.000341 -0.000540 11 C -0.000113 -0.014013 -0.001292 0.000341 5.126788 0.453530 12 C 0.000004 0.001216 0.001018 -0.000540 0.453530 5.283140 13 C -0.000000 -0.000020 -0.000104 -0.000001 0.017747 0.321051 14 O 0.000000 -0.000001 0.000002 0.000000 0.003580 -0.057803 15 H 0.000000 -0.000002 -0.000006 0.000000 0.012614 -0.135896 16 H 0.000004 0.000454 -0.002207 0.000429 -0.045693 0.353689 17 H 0.000002 0.000025 -0.000020 -0.000000 0.359166 -0.065142 18 H 0.000014 -0.000062 0.000004 0.000001 -0.008201 0.000239 19 H -0.000150 0.000004 -0.000000 0.000000 -0.000168 0.000001 20 H -0.004816 -0.000084 0.000001 0.000001 0.000006 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000000 -0.000007 0.000003 0.004632 2 C 0.000001 -0.000000 -0.000000 0.000012 0.000257 -0.040414 3 C -0.000176 0.000000 -0.000013 0.000051 -0.006926 0.358710 4 C 0.002521 -0.000098 0.000315 -0.007866 -0.038351 -0.044824 5 C 0.000296 0.000003 0.000022 0.002891 0.005143 0.005104 6 C 0.000002 0.000000 0.000000 -0.000016 -0.000135 0.000496 7 H -0.000000 0.000000 0.000000 0.000004 0.000002 0.000014 8 N -0.000020 -0.000001 -0.000002 0.000454 0.000025 -0.000062 9 O -0.000104 0.000002 -0.000006 -0.002207 -0.000020 0.000004 10 O -0.000001 0.000000 0.000000 0.000429 -0.000000 0.000001 11 C 0.017747 0.003580 0.012614 -0.045693 0.359166 -0.008201 12 C 0.321051 -0.057803 -0.135896 0.353689 -0.065142 0.000239 13 C 4.568987 0.537025 0.350595 -0.027277 -0.005499 -0.000005 14 O 0.537025 7.977951 -0.054645 0.001303 0.000130 -0.000000 15 H 0.350595 -0.054645 0.707917 0.005296 0.012524 0.000012 16 H -0.027277 0.001303 0.005296 0.545525 0.005145 0.000002 17 H -0.005499 0.000130 0.012524 0.005145 0.574769 0.006422 18 H -0.000005 -0.000000 0.000012 0.000002 0.006422 0.570045 19 H -0.000000 0.000000 0.000000 0.000000 -0.000007 -0.005155 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000171 19 20 1 C -0.040117 0.361719 2 C 0.361717 -0.039656 3 C -0.037444 0.004367 4 C 0.003593 0.000809 5 C 0.000787 0.003859 6 C 0.004313 -0.037896 7 H -0.000150 -0.004816 8 N 0.000004 -0.000084 9 O -0.000000 0.000001 10 O 0.000000 0.000001 11 C -0.000168 0.000006 12 C 0.000001 -0.000000 13 C -0.000000 0.000000 14 O 0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000000 17 H -0.000007 -0.000000 18 H -0.005155 -0.000171 19 H 0.563153 -0.004768 20 H -0.004768 0.559469 Mulliken charges: 1 1 C -0.138696 2 C -0.106943 3 C -0.204165 4 C 0.179127 5 C 0.199825 6 C -0.129178 7 H 0.183579 8 N 0.337120 9 O -0.366896 10 O -0.369201 11 C -0.166930 12 C -0.131630 13 C 0.234858 14 O -0.407447 15 H 0.101269 16 H 0.168266 17 H 0.152493 18 H 0.153152 19 H 0.154240 20 H 0.157159 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018462 2 C 0.047297 3 C -0.051013 4 C 0.179127 5 C 0.199825 6 C 0.054401 8 N 0.337120 9 O -0.366896 10 O -0.369201 11 C -0.014438 12 C 0.036635 13 C 0.336127 14 O -0.407447 APT charges: 1 1 C -0.032073 2 C 0.049978 3 C -0.094806 4 C 0.041521 5 C -0.012608 6 C -0.074678 7 H 0.073926 8 N 1.036086 9 O -0.578541 10 O -0.587692 11 C 0.217023 12 C -0.363477 13 C 0.978884 14 O -0.739081 15 H -0.077184 16 H 0.039465 17 H 0.016300 18 H 0.038454 19 H 0.032063 20 H 0.036439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004366 2 C 0.082041 3 C -0.056353 4 C 0.041521 5 C -0.012608 6 C -0.000752 8 N 1.036086 9 O -0.578541 10 O -0.587692 11 C 0.233324 12 C -0.324012 13 C 0.901700 14 O -0.739081 Electronic spatial extent (au): = 2617.6784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3997 Y= -4.4757 Z= 0.3823 Tot= 7.0239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.2826 YY= -72.5114 ZZ= -76.3507 XY= 1.0964 XZ= -3.1968 YZ= -1.4289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2343 YY= 3.5369 ZZ= -0.3025 XY= 1.0964 XZ= -3.1968 YZ= -1.4289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.7866 YYY= -20.3158 ZZZ= -0.7059 XYY= 0.5333 XXY= -3.9524 XXZ= 11.8858 XZZ= -8.2691 YZZ= 5.2576 YYZ= 4.7921 XYZ= 5.9165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2578.1507 YYYY= -928.0952 ZZZZ= -148.0052 XXXY= -6.4612 XXXZ= -96.9987 YYYX= -11.6239 YYYZ= 4.3721 ZZZX= 7.7751 ZZZY= 0.3507 XXYY= -477.9820 XXZZ= -416.4685 YYZZ= -187.5467 XXYZ= -3.1944 YYXZ= 5.5267 ZZXY= 8.3819 N-N= 7.258655057542D+02 E-N=-2.914082348964D+03 KE= 6.217581466515D+02 Exact polarizability: 182.115 -9.896 114.286 -5.049 -11.954 53.199 Approx polarizability: 297.566 -26.107 195.878 -12.984 -31.712 101.736 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5937 -1.3293 -0.0013 -0.0012 -0.0011 2.1790 Low frequencies --- 36.6685 48.4003 90.0121 Diagonal vibrational polarizability: 23.4013327 13.8232672 30.4094524 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 -- 36.6679 48.4002 90.0121 Red. masses -- 6.8651 4.8821 5.6520 Frc consts -- 0.0054 0.0067 0.0270 IR Inten -- 0.7068 1.0121 0.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.10 0.06 0.05 0.19 -0.02 -0.06 -0.00 2 6 -0.03 -0.02 0.02 0.07 0.02 0.07 -0.07 -0.03 -0.03 3 6 -0.04 0.02 -0.07 0.05 -0.02 -0.08 -0.08 0.03 -0.02 4 6 -0.03 0.04 -0.08 0.01 -0.04 -0.11 -0.03 0.06 0.01 5 6 0.02 0.03 -0.01 0.00 -0.02 0.00 0.03 0.03 0.03 6 6 0.04 -0.01 0.09 0.02 0.02 0.14 0.03 -0.02 0.02 7 1 0.08 -0.02 0.14 0.01 0.04 0.21 0.07 -0.04 0.03 8 7 0.08 0.07 -0.06 -0.05 -0.05 -0.05 0.08 0.06 0.03 9 8 -0.15 0.04 -0.25 0.05 -0.01 0.03 0.25 0.16 0.17 10 8 0.34 0.13 0.11 -0.17 -0.11 -0.16 -0.04 -0.03 -0.11 11 6 -0.02 -0.01 -0.14 0.02 -0.08 -0.21 -0.03 0.07 -0.03 12 6 -0.10 0.03 0.07 -0.00 0.05 0.01 -0.08 0.15 0.18 13 6 -0.04 -0.15 0.01 0.00 0.01 -0.05 -0.02 -0.12 -0.09 14 8 -0.12 -0.13 0.20 -0.02 0.17 0.21 -0.07 -0.25 -0.12 15 1 0.08 -0.30 -0.23 0.03 -0.16 -0.33 0.10 -0.26 -0.29 16 1 -0.22 0.19 0.31 -0.04 0.20 0.26 -0.17 0.32 0.45 17 1 0.03 -0.14 -0.37 0.02 -0.20 -0.45 -0.01 -0.08 -0.31 18 1 -0.07 0.03 -0.13 0.06 -0.04 -0.17 -0.12 0.04 -0.05 19 1 -0.05 -0.03 0.03 0.09 0.04 0.09 -0.12 -0.06 -0.06 20 1 0.04 -0.05 0.18 0.07 0.08 0.30 -0.02 -0.10 -0.01 4 5 6 A A A Frequencies -- 122.4396 143.7030 186.8405 Red. masses -- 2.7318 5.3313 5.0701 Frc consts -- 0.0241 0.0649 0.1043 IR Inten -- 3.3641 1.3705 4.9191 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.11 -0.01 0.03 -0.06 0.05 0.02 0.11 2 6 -0.03 -0.02 -0.10 0.01 0.00 -0.20 0.06 0.02 0.11 3 6 -0.04 -0.01 -0.17 0.03 -0.03 -0.08 0.03 -0.01 -0.07 4 6 0.00 0.02 -0.06 0.02 -0.04 0.12 -0.00 -0.03 -0.15 5 6 0.03 0.01 0.05 -0.01 -0.02 0.16 -0.00 -0.03 -0.17 6 6 0.05 0.01 0.17 -0.02 0.02 0.13 0.01 0.00 -0.07 7 1 0.08 0.01 0.29 -0.04 0.03 0.18 -0.01 0.01 -0.07 8 7 0.01 0.01 -0.00 -0.05 -0.02 -0.01 -0.01 -0.05 -0.06 9 8 0.00 0.05 -0.01 -0.18 0.08 -0.13 -0.00 -0.19 -0.03 10 8 -0.01 -0.04 -0.07 0.03 -0.10 -0.08 -0.04 0.05 0.06 11 6 -0.00 0.07 0.04 0.03 -0.08 0.14 -0.00 0.01 -0.03 12 6 0.00 -0.03 -0.10 0.03 0.04 0.30 -0.05 0.15 0.25 13 6 -0.00 0.06 0.13 0.01 0.01 -0.00 -0.05 0.14 0.21 14 8 -0.02 -0.10 -0.01 0.12 0.10 -0.14 0.01 -0.06 -0.18 15 1 0.02 0.26 0.47 -0.12 -0.08 -0.18 -0.10 0.31 0.47 16 1 0.02 -0.18 -0.37 0.05 0.16 0.52 -0.08 0.20 0.33 17 1 -0.01 0.21 0.30 0.05 -0.21 -0.09 0.03 -0.05 -0.14 18 1 -0.07 -0.00 -0.28 0.05 -0.05 -0.17 0.05 -0.02 -0.07 19 1 -0.05 -0.03 -0.20 0.00 0.00 -0.40 0.09 0.04 0.26 20 1 0.04 -0.02 0.20 -0.02 0.06 -0.12 0.07 0.04 0.25 7 8 9 A A A Frequencies -- 219.5269 285.1575 298.8997 Red. masses -- 6.4597 4.5427 7.6397 Frc consts -- 0.1834 0.2176 0.4021 IR Inten -- 10.5609 3.2285 0.3908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.08 0.06 -0.05 0.12 -0.15 -0.13 0.14 2 6 -0.07 -0.08 -0.03 -0.05 -0.02 -0.04 -0.13 -0.15 0.04 3 6 -0.06 0.03 0.08 -0.06 0.07 -0.09 -0.13 -0.09 -0.12 4 6 0.07 0.11 0.09 0.01 0.11 0.01 -0.02 -0.02 -0.09 5 6 0.14 0.05 0.09 0.08 0.06 -0.10 -0.13 0.03 -0.13 6 6 0.13 -0.03 0.02 0.11 -0.00 0.01 -0.12 -0.08 -0.05 7 1 0.21 -0.06 -0.01 0.17 -0.02 0.04 -0.02 -0.12 -0.05 8 7 -0.03 -0.06 0.01 0.05 0.03 -0.07 -0.11 0.13 -0.03 9 8 -0.18 -0.23 -0.09 0.07 -0.15 -0.03 -0.05 0.15 0.02 10 8 -0.18 -0.03 -0.00 -0.10 0.12 -0.01 -0.09 0.19 0.05 11 6 0.04 0.25 -0.02 0.01 0.04 0.22 0.09 -0.07 0.01 12 6 0.07 0.27 -0.05 -0.07 -0.17 0.09 0.20 0.02 0.03 13 6 0.15 0.04 -0.07 -0.10 -0.15 -0.10 0.29 -0.04 0.02 14 8 0.00 -0.10 0.09 0.01 0.13 -0.00 0.29 -0.03 0.06 15 1 0.38 -0.06 -0.19 -0.25 -0.31 -0.39 0.34 -0.09 -0.06 16 1 -0.00 0.32 0.02 -0.09 -0.21 0.02 0.23 0.01 0.04 17 1 -0.05 0.24 -0.10 0.14 0.08 0.38 0.06 -0.07 -0.02 18 1 -0.14 0.07 0.11 -0.12 0.09 -0.12 -0.24 -0.04 -0.15 19 1 -0.14 -0.12 -0.09 -0.12 -0.06 -0.05 -0.11 -0.14 0.11 20 1 0.01 -0.22 -0.18 0.09 -0.11 0.26 -0.12 -0.12 0.31 10 11 12 A A A Frequencies -- 350.5836 405.3454 441.1598 Red. masses -- 4.2702 4.4963 6.4321 Frc consts -- 0.3092 0.4353 0.7376 IR Inten -- 1.5909 0.1939 3.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.11 -0.09 0.07 -0.01 -0.12 0.06 -0.04 2 6 -0.01 0.11 0.01 -0.09 0.05 -0.18 -0.22 0.12 0.11 3 6 -0.03 -0.02 -0.12 -0.02 0.01 0.23 -0.20 0.15 -0.04 4 6 -0.05 -0.05 0.03 -0.06 -0.03 0.04 -0.06 0.17 -0.05 5 6 -0.09 -0.08 -0.07 -0.09 -0.02 -0.13 0.05 0.09 0.10 6 6 -0.12 0.06 -0.09 -0.06 0.06 0.24 0.01 0.12 -0.05 7 1 -0.23 0.10 -0.13 -0.05 0.10 0.51 0.02 0.10 -0.12 8 7 -0.00 -0.12 -0.02 0.02 -0.03 -0.14 0.08 -0.09 0.06 9 8 0.04 -0.06 0.01 0.15 -0.15 -0.02 0.01 -0.12 0.02 10 8 0.14 -0.14 0.00 0.04 0.08 -0.01 0.10 -0.20 -0.05 11 6 -0.05 0.13 0.19 -0.02 -0.06 -0.04 0.03 -0.03 -0.14 12 6 0.05 0.14 0.00 0.03 0.02 -0.02 -0.03 -0.12 -0.01 13 6 0.09 -0.00 -0.12 0.06 0.02 0.02 0.06 -0.11 0.13 14 8 -0.01 -0.03 0.06 0.05 -0.02 0.01 0.22 0.05 -0.02 15 1 0.24 -0.18 -0.38 0.09 0.05 0.07 -0.09 0.01 0.28 16 1 0.12 0.06 -0.11 0.06 0.04 0.03 -0.19 -0.04 0.09 17 1 -0.17 0.23 0.33 -0.06 -0.08 -0.11 0.18 -0.13 -0.27 18 1 0.03 -0.06 -0.22 0.04 0.01 0.44 -0.27 0.18 -0.10 19 1 0.05 0.15 0.04 -0.09 0.05 -0.41 -0.25 0.10 0.23 20 1 -0.01 0.19 0.27 -0.09 0.07 -0.03 -0.12 -0.09 -0.09 13 14 15 A A A Frequencies -- 499.4724 570.4293 602.5556 Red. masses -- 3.5009 4.2558 4.0291 Frc consts -- 0.5146 0.8159 0.8619 IR Inten -- 4.3850 0.5238 15.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.14 -0.06 0.01 -0.21 0.00 0.02 -0.01 2 6 -0.03 0.02 -0.04 0.02 0.05 0.22 0.09 -0.02 0.02 3 6 -0.03 0.01 -0.06 -0.04 -0.02 -0.15 0.05 -0.10 -0.02 4 6 -0.01 0.00 0.29 -0.07 -0.06 -0.08 -0.01 -0.08 0.09 5 6 0.02 0.01 0.12 0.00 -0.01 0.17 -0.03 -0.07 0.12 6 6 -0.04 -0.00 -0.13 -0.03 -0.00 0.16 -0.08 -0.04 0.03 7 1 -0.11 -0.01 -0.44 -0.08 0.02 0.15 -0.18 -0.03 -0.16 8 7 0.07 0.04 -0.04 0.10 0.06 -0.03 0.01 0.02 -0.06 9 8 0.06 -0.08 -0.04 0.07 -0.09 -0.07 0.06 -0.02 -0.03 10 8 -0.03 0.09 -0.03 -0.04 0.11 -0.05 -0.02 0.09 0.00 11 6 -0.03 -0.14 -0.05 -0.06 -0.10 0.09 -0.08 0.20 -0.08 12 6 0.05 -0.02 -0.07 0.06 0.02 0.03 -0.18 0.05 -0.06 13 6 0.01 0.08 0.00 0.04 0.06 -0.05 -0.01 -0.17 0.10 14 8 -0.06 -0.03 0.00 -0.04 -0.03 0.02 0.19 0.06 -0.01 15 1 0.05 0.20 0.21 0.13 0.01 -0.12 -0.12 -0.17 0.08 16 1 0.16 0.09 0.15 0.27 -0.06 -0.04 -0.59 0.06 -0.14 17 1 -0.09 -0.26 -0.32 -0.09 -0.04 0.19 -0.20 0.25 -0.03 18 1 -0.05 -0.02 -0.39 0.00 -0.05 -0.24 0.08 -0.14 -0.24 19 1 -0.06 0.00 -0.24 0.07 0.08 0.45 0.14 0.02 -0.10 20 1 0.02 0.02 0.18 -0.11 0.01 -0.50 -0.03 0.12 -0.17 16 17 18 A A A Frequencies -- 627.0817 678.8134 718.5670 Red. masses -- 6.6144 6.8129 5.1081 Frc consts -- 1.5325 1.8496 1.5540 IR Inten -- 1.4580 6.2167 8.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.04 0.13 0.10 0.01 -0.07 0.02 0.13 2 6 0.08 0.09 -0.04 -0.19 0.20 -0.04 0.03 -0.05 -0.16 3 6 0.02 0.33 -0.01 -0.16 -0.22 0.08 0.06 -0.00 0.12 4 6 -0.27 0.07 0.01 -0.09 -0.19 -0.06 -0.05 -0.03 -0.24 5 6 -0.09 -0.07 -0.06 0.20 -0.18 -0.02 -0.02 0.04 0.18 6 6 0.01 -0.26 0.02 0.24 0.16 -0.09 -0.14 -0.05 -0.12 7 1 -0.10 -0.20 0.13 0.09 0.24 -0.06 -0.14 -0.05 -0.14 8 7 0.02 0.00 0.04 0.10 -0.03 0.06 0.24 0.14 0.18 9 8 -0.04 0.03 0.01 -0.02 0.14 -0.09 -0.04 -0.10 -0.05 10 8 -0.03 -0.02 0.01 -0.13 0.05 0.08 -0.03 0.01 -0.11 11 6 -0.23 -0.11 0.04 -0.15 -0.08 0.02 -0.02 -0.02 -0.01 12 6 -0.04 0.04 -0.05 -0.04 0.03 -0.01 -0.01 0.03 0.04 13 6 0.10 -0.00 0.01 0.04 -0.01 0.01 0.01 0.00 -0.00 14 8 0.12 -0.02 0.02 0.06 -0.01 0.01 0.01 -0.00 0.00 15 1 0.17 0.01 0.05 0.07 -0.04 -0.02 0.04 -0.08 -0.13 16 1 0.06 0.05 -0.01 0.02 -0.00 -0.05 0.05 -0.10 -0.17 17 1 -0.30 -0.12 -0.02 -0.26 -0.03 0.06 -0.02 0.10 0.22 18 1 0.16 0.28 0.06 0.08 -0.32 0.19 0.10 0.03 0.54 19 1 -0.24 -0.13 0.07 -0.11 0.25 -0.03 0.11 0.00 -0.03 20 1 0.33 0.04 0.03 0.18 -0.28 0.12 -0.04 0.18 0.37 19 20 21 A A A Frequencies -- 757.0582 799.4660 836.5043 Red. masses -- 1.8792 2.1670 5.1412 Frc consts -- 0.6346 0.8160 2.1196 IR Inten -- 40.6816 10.2265 14.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.09 0.02 -0.00 -0.04 0.02 -0.03 -0.03 2 6 0.02 -0.02 -0.01 -0.03 0.00 -0.09 0.04 -0.06 -0.00 3 6 0.00 -0.04 -0.07 -0.01 0.02 -0.04 0.01 -0.09 0.01 4 6 0.02 -0.01 0.13 -0.00 0.01 -0.03 -0.03 -0.03 0.05 5 6 -0.02 0.01 -0.11 0.03 -0.01 0.19 0.03 0.13 0.01 6 6 -0.02 0.01 -0.01 0.00 -0.01 -0.04 0.14 0.13 -0.06 7 1 0.11 0.03 0.54 0.00 -0.00 0.05 0.35 0.07 0.09 8 7 0.09 0.04 0.09 -0.12 -0.06 -0.13 -0.17 0.16 -0.02 9 8 -0.03 -0.01 -0.02 0.05 0.01 0.01 -0.08 -0.13 0.19 10 8 -0.02 -0.02 -0.03 0.02 0.04 0.04 0.16 0.02 -0.17 11 6 -0.01 0.03 0.02 0.01 0.01 0.01 -0.18 -0.15 -0.06 12 6 -0.01 -0.01 -0.05 0.01 -0.01 -0.01 -0.07 0.08 0.05 13 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.04 0.01 0.02 14 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.05 -0.01 0.00 15 1 -0.03 0.06 0.12 -0.00 0.02 0.02 0.11 -0.13 -0.20 16 1 -0.09 0.12 0.15 0.00 0.01 0.03 0.03 -0.18 -0.36 17 1 -0.06 -0.08 -0.20 0.03 -0.04 -0.07 -0.33 0.10 0.33 18 1 0.03 -0.03 0.15 0.06 0.05 0.53 0.02 -0.11 -0.08 19 1 0.14 0.05 0.47 0.05 0.04 0.58 0.11 -0.02 0.04 20 1 0.04 0.07 0.49 0.10 0.02 0.50 0.07 -0.14 0.15 22 23 24 A A A Frequencies -- 853.6605 886.8670 903.6486 Red. masses -- 1.8175 6.2982 1.5488 Frc consts -- 0.7804 2.9187 0.7452 IR Inten -- 9.1281 9.3993 0.3507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.25 0.03 -0.06 0.02 0.01 0.04 2 6 0.02 -0.03 -0.00 -0.17 0.24 0.01 -0.02 0.01 -0.04 3 6 0.00 -0.04 -0.03 -0.12 -0.12 0.05 -0.02 -0.01 -0.11 4 6 -0.02 -0.01 -0.08 0.04 -0.08 -0.00 0.02 0.01 0.09 5 6 0.00 0.02 -0.01 -0.07 -0.10 0.01 -0.02 -0.01 -0.07 6 6 0.03 0.03 0.03 -0.07 -0.22 0.02 0.01 -0.00 0.10 7 1 -0.01 0.01 -0.30 -0.32 -0.10 0.11 -0.13 -0.02 -0.53 8 7 -0.03 0.05 0.01 -0.06 0.17 0.03 0.02 0.01 0.03 9 8 -0.02 -0.03 0.05 -0.08 -0.09 0.12 -0.01 -0.00 -0.00 10 8 0.04 0.00 -0.04 0.09 0.06 -0.15 -0.00 -0.01 -0.01 11 6 -0.05 0.05 0.15 0.24 0.14 -0.04 0.02 -0.02 -0.06 12 6 -0.01 -0.05 -0.11 0.09 -0.04 0.02 0.00 0.02 0.04 13 6 0.02 -0.01 -0.03 -0.05 -0.02 -0.00 -0.01 0.00 0.02 14 8 0.01 0.00 0.01 -0.05 0.01 -0.01 -0.00 0.00 -0.01 15 1 0.01 0.17 0.27 -0.13 0.01 0.03 -0.01 -0.07 -0.09 16 1 -0.05 0.29 0.47 -0.04 -0.01 0.04 0.00 -0.12 -0.21 17 1 -0.04 -0.25 -0.42 0.32 0.07 -0.12 -0.01 0.07 0.09 18 1 0.06 -0.03 0.28 0.04 -0.22 -0.17 0.07 0.04 0.58 19 1 0.05 -0.01 -0.05 -0.28 0.17 0.04 0.03 0.03 0.34 20 1 -0.04 -0.03 -0.30 0.28 -0.06 0.11 -0.04 -0.03 -0.32 25 26 27 A A A Frequencies -- 968.4213 998.7988 1006.9392 Red. masses -- 1.3704 1.2892 1.3055 Frc consts -- 0.7572 0.7577 0.7799 IR Inten -- 1.3671 1.8427 21.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 0.02 0.01 0.09 -0.00 -0.00 -0.02 2 6 0.00 0.02 0.06 -0.02 -0.00 -0.10 0.00 0.01 0.03 3 6 -0.02 -0.01 -0.09 0.01 0.00 0.05 -0.01 0.00 -0.02 4 6 0.01 -0.00 0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 5 6 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.02 -0.02 -0.11 -0.01 -0.01 -0.04 -0.00 -0.01 0.01 7 1 0.13 0.01 0.62 0.07 0.00 0.29 -0.02 -0.01 -0.06 8 7 -0.01 -0.00 -0.01 -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 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.04 12 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.05 -0.09 13 6 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.06 0.09 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 15 1 -0.01 -0.01 -0.01 0.01 -0.03 -0.05 0.04 -0.21 -0.34 16 1 -0.00 -0.04 -0.08 -0.02 0.11 0.19 -0.06 0.33 0.56 17 1 -0.00 -0.01 -0.03 -0.01 0.09 0.17 -0.02 0.26 0.48 18 1 0.08 0.02 0.51 -0.04 -0.02 -0.32 0.00 0.02 0.16 19 1 -0.06 -0.01 -0.36 0.10 0.06 0.61 -0.03 -0.01 -0.18 20 1 -0.06 -0.03 -0.40 -0.08 -0.04 -0.55 0.02 0.01 0.13 28 29 30 A A A Frequencies -- 1031.6351 1073.8837 1107.4064 Red. masses -- 1.4622 2.7499 3.1074 Frc consts -- 0.9169 1.8685 2.2452 IR Inten -- 5.1549 1.3858 25.7360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.22 0.08 -0.04 0.03 0.02 -0.01 2 6 -0.00 0.01 0.01 0.07 -0.18 0.01 0.00 0.12 -0.01 3 6 -0.00 -0.00 -0.01 -0.14 -0.12 0.03 -0.05 -0.18 0.02 4 6 0.01 0.00 0.01 -0.04 0.06 0.00 0.04 0.09 -0.01 5 6 -0.00 0.00 0.00 -0.06 0.06 0.01 -0.07 0.25 0.00 6 6 -0.00 -0.00 0.00 -0.04 0.10 -0.01 -0.00 -0.16 0.02 7 1 -0.01 -0.01 -0.02 -0.42 0.30 0.10 0.48 -0.40 -0.14 8 7 -0.00 -0.00 -0.00 0.02 -0.02 0.00 0.01 -0.04 -0.02 9 8 -0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.04 10 8 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.02 -0.05 0.06 11 6 -0.00 -0.04 -0.07 0.01 0.01 -0.02 -0.05 -0.02 0.01 12 6 -0.00 0.03 0.05 -0.01 -0.03 0.02 -0.09 -0.04 0.02 13 6 0.02 -0.09 -0.15 0.02 0.02 -0.01 0.06 0.06 -0.03 14 8 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.01 -0.01 0.01 15 1 -0.05 0.38 0.61 0.04 0.02 -0.02 0.15 0.05 -0.03 16 1 -0.03 0.16 0.27 0.04 -0.04 0.02 -0.07 -0.06 -0.01 17 1 -0.02 0.27 0.50 0.10 0.00 0.02 0.04 -0.05 0.00 18 1 -0.01 0.01 0.07 -0.52 0.05 0.07 0.05 -0.23 0.01 19 1 -0.01 0.00 -0.05 -0.06 -0.29 0.02 0.36 0.36 -0.10 20 1 0.01 0.00 0.03 0.20 0.37 -0.08 0.02 0.20 0.01 31 32 33 A A A Frequencies -- 1144.3742 1174.3646 1199.5313 Red. masses -- 3.8024 1.7932 1.1032 Frc consts -- 2.9339 1.4571 0.9353 IR Inten -- 127.9899 9.7687 0.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 -0.06 0.07 0.01 -0.01 0.05 -0.00 2 6 -0.01 0.01 -0.00 0.05 -0.01 -0.01 -0.05 -0.03 0.01 3 6 -0.02 -0.03 0.01 -0.08 0.00 0.01 0.03 -0.00 -0.00 4 6 0.02 -0.03 -0.03 -0.03 0.05 0.00 0.01 -0.03 0.00 5 6 -0.09 0.16 0.01 0.12 -0.12 -0.02 0.00 0.00 -0.00 6 6 -0.00 0.01 0.01 0.03 -0.09 0.00 0.02 -0.00 -0.00 7 1 0.20 -0.08 -0.07 0.18 -0.17 -0.01 0.31 -0.14 -0.06 8 7 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 9 8 0.02 -0.00 -0.03 -0.03 0.00 0.04 -0.00 -0.00 -0.00 10 8 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.00 0.00 -0.00 11 6 -0.01 -0.06 0.04 -0.02 -0.00 -0.01 0.00 -0.00 0.00 12 6 0.24 0.19 -0.09 0.04 0.02 -0.01 -0.01 -0.00 0.00 13 6 -0.20 -0.22 0.11 -0.04 -0.04 0.02 0.01 0.01 -0.00 14 8 0.01 0.03 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.44 -0.20 0.10 -0.06 -0.04 0.01 0.01 0.01 -0.00 16 1 0.43 0.21 -0.03 0.25 0.00 0.01 -0.07 0.00 -0.00 17 1 -0.45 0.02 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.04 -0.02 -0.01 -0.40 0.15 0.04 0.26 -0.11 -0.03 19 1 -0.08 -0.03 0.01 0.38 0.21 -0.07 -0.54 -0.36 0.11 20 1 0.07 -0.03 0.01 -0.12 0.64 -0.03 -0.05 0.59 -0.03 34 35 36 A A A Frequencies -- 1234.7348 1271.3247 1315.5983 Red. masses -- 1.9985 1.7044 1.5461 Frc consts -- 1.7951 1.6231 1.5767 IR Inten -- 3.1858 6.5258 6.4461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 2 6 -0.03 0.05 0.00 -0.05 0.01 0.01 0.02 0.04 -0.01 3 6 -0.02 0.04 0.00 0.05 -0.04 -0.00 0.00 0.04 -0.00 4 6 0.23 -0.06 -0.04 0.12 0.09 -0.01 0.07 -0.12 0.01 5 6 0.07 0.02 -0.02 0.08 0.01 -0.02 -0.06 -0.01 0.01 6 6 -0.06 -0.04 0.01 -0.04 -0.06 0.01 -0.03 0.04 0.00 7 1 -0.22 0.02 0.05 -0.51 0.16 0.10 0.42 -0.16 -0.08 8 7 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.01 9 8 -0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 10 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.04 -0.09 0.06 -0.10 -0.00 -0.00 -0.02 0.08 -0.03 12 6 -0.02 0.03 -0.01 -0.08 0.02 -0.02 -0.08 -0.06 0.02 13 6 0.02 0.02 -0.01 -0.03 -0.03 0.02 -0.00 0.00 -0.00 14 8 -0.00 -0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 15 1 -0.01 0.02 -0.02 0.15 -0.04 0.04 0.17 -0.00 0.02 16 1 -0.55 0.04 -0.12 0.68 -0.02 0.08 0.60 -0.09 0.13 17 1 -0.45 -0.06 -0.05 0.18 -0.06 0.02 -0.07 0.07 -0.07 18 1 -0.47 0.27 0.04 0.23 -0.13 -0.03 -0.45 0.26 0.05 19 1 -0.14 -0.02 0.02 -0.17 -0.07 0.03 -0.14 -0.07 0.03 20 1 -0.00 0.12 -0.01 -0.02 0.03 -0.01 0.04 -0.14 0.01 37 38 39 A A A Frequencies -- 1352.8162 1374.3914 1408.2913 Red. masses -- 2.5607 1.8385 14.4981 Frc consts -- 2.7611 2.0462 16.9413 IR Inten -- 16.8689 5.3184 175.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.15 -0.01 0.02 -0.09 0.01 -0.01 0.02 -0.00 2 6 -0.09 -0.04 0.02 0.07 0.04 -0.02 -0.01 -0.01 0.00 3 6 0.13 -0.06 -0.01 -0.10 0.04 0.01 0.02 0.00 -0.00 4 6 0.05 0.10 -0.01 -0.00 -0.11 0.01 -0.01 0.03 0.00 5 6 -0.16 -0.11 0.03 0.06 0.04 -0.01 0.08 -0.15 -0.01 6 6 0.09 -0.03 -0.01 -0.08 0.05 0.01 -0.00 0.00 -0.01 7 1 0.22 -0.09 -0.02 0.13 -0.04 -0.03 0.05 -0.01 0.04 8 7 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.33 0.65 0.06 9 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.29 -0.11 -0.30 10 8 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.06 -0.39 0.26 11 6 -0.03 -0.08 0.05 -0.00 -0.05 0.04 -0.00 -0.02 0.00 12 6 -0.03 0.10 -0.06 -0.04 0.09 -0.06 0.01 0.02 -0.01 13 6 -0.02 -0.02 0.01 -0.02 -0.03 0.02 -0.01 -0.01 0.01 14 8 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 15 1 0.14 -0.03 0.03 0.27 -0.04 0.05 0.02 -0.01 0.02 16 1 -0.20 0.11 -0.10 -0.13 0.11 -0.08 -0.01 0.04 0.01 17 1 0.58 -0.20 0.13 0.84 -0.21 0.16 0.06 -0.02 0.03 18 1 -0.42 0.21 0.03 0.04 -0.03 0.01 -0.07 0.04 0.01 19 1 -0.04 -0.01 0.00 -0.03 -0.03 0.01 0.01 0.01 0.00 20 1 0.05 -0.32 0.02 -0.00 0.09 -0.01 -0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 1441.1895 1485.7464 1529.8332 Red. masses -- 1.2234 2.1572 2.4713 Frc consts -- 1.4971 2.8057 3.4078 IR Inten -- 1.1524 2.7330 5.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.04 -0.11 0.00 0.10 0.02 -0.02 2 6 -0.03 -0.02 0.01 -0.16 -0.05 0.03 -0.04 -0.10 0.01 3 6 0.00 0.01 -0.00 0.03 0.09 -0.01 -0.13 0.07 0.01 4 6 -0.02 -0.00 -0.00 0.06 -0.11 0.00 0.15 0.11 -0.03 5 6 -0.02 0.01 0.00 -0.13 0.02 0.02 -0.03 -0.15 0.01 6 6 0.03 -0.01 -0.01 0.12 0.03 -0.02 -0.14 0.09 0.02 7 1 -0.07 0.04 0.01 -0.21 0.20 0.03 0.49 -0.20 -0.08 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 0.02 9 8 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 11 6 0.05 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 0.01 12 6 0.01 -0.02 0.01 -0.05 0.01 -0.01 -0.01 0.00 0.00 13 6 -0.05 -0.05 0.03 0.01 0.01 -0.01 -0.00 0.00 -0.00 14 8 -0.03 0.06 -0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 15 1 0.92 -0.10 0.16 -0.19 0.03 -0.03 0.02 -0.00 0.00 16 1 -0.07 -0.01 0.01 0.10 0.01 0.02 0.01 -0.00 -0.01 17 1 -0.25 0.05 -0.03 0.14 -0.02 0.01 -0.18 -0.00 -0.02 18 1 0.05 -0.01 -0.01 0.10 0.08 -0.02 0.55 -0.25 -0.06 19 1 0.09 0.06 -0.02 0.46 0.38 -0.10 0.34 0.14 -0.06 20 1 -0.01 0.09 -0.00 -0.02 0.60 -0.04 0.13 -0.12 -0.01 43 44 45 A A A Frequencies -- 1621.0306 1639.1788 1663.4395 Red. masses -- 6.0563 8.1326 7.6874 Frc consts -- 9.3765 12.8746 12.5326 IR Inten -- 36.1983 143.1868 53.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.38 -0.03 -0.12 0.18 0.01 0.14 0.04 -0.02 2 6 -0.10 -0.25 0.03 0.19 -0.02 -0.03 -0.26 -0.11 0.05 3 6 -0.07 0.16 -0.00 -0.26 0.10 0.03 0.27 -0.04 -0.04 4 6 -0.01 -0.26 0.02 0.11 -0.09 -0.01 -0.20 -0.05 0.03 5 6 0.11 0.17 -0.03 -0.10 0.04 0.01 0.29 0.11 -0.07 6 6 0.01 -0.17 0.01 0.22 -0.16 -0.03 -0.27 0.04 0.04 7 1 -0.11 -0.13 0.03 -0.29 0.06 0.05 0.28 -0.24 -0.05 8 7 0.09 0.07 -0.15 -0.25 -0.14 0.35 -0.19 -0.14 0.25 9 8 -0.06 0.01 0.07 0.16 -0.02 -0.18 0.10 -0.00 -0.11 10 8 -0.02 -0.07 0.06 0.05 0.14 -0.13 0.05 0.11 -0.09 11 6 0.05 0.01 0.01 0.01 -0.00 0.01 0.07 -0.01 0.01 12 6 -0.06 0.02 -0.02 -0.03 0.01 -0.01 -0.03 0.01 -0.01 13 6 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 14 8 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 15 1 -0.05 0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.00 -0.00 16 1 0.09 0.02 0.01 0.03 0.02 0.02 0.05 0.03 0.02 17 1 0.09 -0.01 0.01 0.03 -0.01 -0.00 -0.04 0.02 0.02 18 1 0.31 -0.01 -0.04 0.33 -0.19 -0.03 -0.27 0.23 0.02 19 1 0.33 0.02 -0.05 -0.11 -0.25 0.04 0.25 0.25 -0.06 20 1 0.09 -0.53 0.03 -0.09 -0.31 0.04 0.16 -0.04 -0.03 46 47 48 A A A Frequencies -- 1698.8316 1795.9234 2895.6986 Red. masses -- 5.4828 9.6025 1.0836 Frc consts -- 9.3229 18.2477 5.3532 IR Inten -- 48.3714 330.4582 125.9981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.05 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.07 0.07 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 6 6 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 8 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.40 -0.18 0.12 -0.03 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.36 0.16 -0.13 -0.05 0.02 -0.02 0.00 -0.00 0.00 13 6 0.01 0.01 -0.01 0.59 -0.29 0.24 -0.01 -0.07 0.04 14 8 0.04 -0.02 0.02 -0.38 0.21 -0.17 0.00 -0.00 0.00 15 1 -0.18 0.03 -0.03 -0.44 -0.19 0.07 0.11 0.85 -0.51 16 1 0.42 0.17 -0.04 0.24 -0.01 0.03 -0.00 -0.01 0.00 17 1 -0.58 -0.01 0.03 -0.03 0.01 -0.01 -0.01 -0.01 0.00 18 1 0.01 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.06 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3143.4764 3194.4602 3207.9924 Red. masses -- 1.0873 1.0875 1.0904 Frc consts -- 6.3300 6.5385 6.6113 IR Inten -- 9.2981 2.8952 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.06 -0.00 0.01 2 6 -0.00 -0.00 -0.00 -0.02 0.04 0.00 0.03 -0.04 -0.00 3 6 0.00 0.00 -0.00 -0.03 -0.07 0.01 -0.02 -0.04 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 1 -0.00 0.00 0.00 0.02 0.04 -0.00 -0.05 -0.12 0.02 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.07 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.22 0.86 -0.45 0.01 0.04 -0.02 0.01 0.02 -0.01 18 1 -0.02 -0.05 0.01 0.35 0.76 -0.09 0.20 0.43 -0.05 19 1 -0.00 0.01 0.00 0.27 -0.41 -0.01 -0.31 0.46 0.01 20 1 0.00 0.00 0.00 -0.18 -0.01 0.03 0.65 0.05 -0.10 52 53 54 A A A Frequencies -- 3220.5641 3220.9044 3240.9127 Red. masses -- 1.0952 1.0925 1.0937 Frc consts -- 6.6931 6.6775 6.7684 IR Inten -- 12.5721 2.2841 1.4461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.02 0.00 0.00 2 6 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 3 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.08 0.01 7 1 -0.10 -0.21 0.03 0.00 0.01 -0.00 0.38 0.87 -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 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.02 -0.01 0.12 0.86 -0.49 -0.00 -0.00 0.00 17 1 -0.00 -0.01 0.00 0.00 0.03 -0.01 -0.00 -0.00 0.00 18 1 -0.10 -0.20 0.03 0.00 0.01 -0.00 -0.01 -0.02 0.00 19 1 0.36 -0.55 -0.01 -0.00 0.01 0.00 0.04 -0.06 -0.00 20 1 0.66 0.06 -0.11 -0.02 -0.00 0.00 0.26 0.02 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 177.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1404.275297 3320.088072 4473.881130 X 0.999983 -0.002853 -0.005084 Y 0.002794 0.999930 -0.011510 Z 0.005117 0.011496 0.999921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06168 0.02609 0.01936 Rotational constants (GHZ): 1.28518 0.54358 0.40339 Zero-point vibrational energy 382951.9 (Joules/Mol) 91.52769 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.76 69.64 129.51 176.16 206.76 (Kelvin) 268.82 315.85 410.28 430.05 504.41 583.20 634.73 718.63 820.72 866.94 902.23 976.66 1033.86 1089.24 1150.25 1203.54 1228.23 1276.00 1300.15 1393.34 1437.05 1448.76 1484.29 1545.08 1593.31 1646.50 1689.65 1725.86 1776.51 1829.15 1892.85 1946.40 1977.44 2026.22 2073.55 2137.66 2201.09 2332.30 2358.41 2393.32 2444.24 2583.93 4166.26 4522.76 4596.12 4615.59 4633.67 4634.16 4662.95 Zero-point correction= 0.145859 (Hartree/Particle) Thermal correction to Energy= 0.157093 Thermal correction to Enthalpy= 0.158037 Thermal correction to Gibbs Free Energy= 0.107068 Sum of electronic and zero-point Energies= -627.315391 Sum of electronic and thermal Energies= -627.304157 Sum of electronic and thermal Enthalpies= -627.303213 Sum of electronic and thermal Free Energies= -627.354182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.577 40.757 107.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.412 Vibrational 96.800 34.796 34.441 Vibration 1 0.594 1.982 5.431 Vibration 2 0.595 1.978 4.882 Vibration 3 0.602 1.956 3.660 Vibration 4 0.610 1.930 3.061 Vibration 5 0.616 1.909 2.754 Vibration 6 0.632 1.858 2.259 Vibration 7 0.647 1.811 1.963 Vibration 8 0.683 1.701 1.503 Vibration 9 0.692 1.676 1.423 Vibration 10 0.727 1.574 1.164 Vibration 11 0.770 1.459 0.943 Vibration 12 0.801 1.380 0.823 Vibration 13 0.855 1.251 0.659 Vibration 14 0.927 1.095 0.503 Vibration 15 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.565151D-49 -49.247836 -113.397332 Total V=0 0.695718D+18 17.842433 41.083721 Vib (Bot) 0.373341D-63 -63.427895 -146.048125 Vib (Bot) 1 0.564403D+01 0.751589 1.730598 Vib (Bot) 2 0.427177D+01 0.630608 1.452028 Vib (Bot) 3 0.228419D+01 0.358732 0.826010 Vib (Bot) 4 0.166809D+01 0.222220 0.511681 Vib (Bot) 5 0.141354D+01 0.150308 0.346097 Vib (Bot) 6 0.107240D+01 0.030358 0.069902 Vib (Bot) 7 0.901223D+00 -0.045168 -0.104002 Vib (Bot) 8 0.672382D+00 -0.172384 -0.396929 Vib (Bot) 9 0.636649D+00 -0.196100 -0.451537 Vib (Bot) 10 0.526064D+00 -0.278962 -0.642333 Vib (Bot) 11 0.437987D+00 -0.358539 -0.825566 Vib (Bot) 12 0.391493D+00 -0.407275 -0.937786 Vib (Bot) 13 0.329207D+00 -0.482531 -1.111069 Vib (Bot) 14 0.269691D+00 -0.569133 -1.310477 Vib (Bot) 15 0.247159D+00 -0.607024 -1.397725 Vib (V=0) 0.459594D+04 3.662374 8.432928 Vib (V=0) 1 0.616613D+01 0.790013 1.819072 Vib (V=0) 2 0.480093D+01 0.681325 1.568810 Vib (V=0) 3 0.283827D+01 0.453054 1.043195 Vib (V=0) 4 0.224142D+01 0.350523 0.807109 Vib (V=0) 5 0.199936D+01 0.300892 0.692830 Vib (V=0) 6 0.168324D+01 0.226145 0.520718 Vib (V=0) 7 0.153063D+01 0.184871 0.425681 Vib (V=0) 8 0.133791D+01 0.126428 0.291110 Vib (V=0) 9 0.130952D+01 0.117112 0.269660 Vib (V=0) 10 0.122577D+01 0.088409 0.203570 Vib (V=0) 11 0.116470D+01 0.066216 0.152468 Vib (V=0) 12 0.113503D+01 0.055009 0.126662 Vib (V=0) 13 0.109865D+01 0.040858 0.094079 Vib (V=0) 14 0.106810D+01 0.028610 0.065878 Vib (V=0) 15 0.105775D+01 0.024384 0.056146 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925914D+08 7.966571 18.343707 Rotational 0.163489D+07 6.213489 14.307087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001151 -0.000001801 0.000002704 2 6 -0.000007621 0.000002449 -0.000006042 3 6 0.000021148 -0.000002963 -0.000001283 4 6 -0.000024741 -0.000006978 0.000016833 5 6 0.000018067 0.000005733 -0.000019742 6 6 -0.000002211 0.000002067 0.000004716 7 1 0.000002476 0.000001257 -0.000001359 8 7 -0.000037394 0.000015630 0.000003545 9 8 0.000024454 -0.000023933 0.000007042 10 8 0.000002016 0.000004792 -0.000009029 11 6 0.000007814 0.000009248 -0.000002294 12 6 0.000006882 -0.000005305 0.000011899 13 6 -0.000002250 -0.000001529 -0.000001309 14 8 -0.000002302 0.000003094 -0.000003267 15 1 -0.000001141 -0.000000522 -0.000002836 16 1 -0.000001001 -0.000001173 -0.000001245 17 1 -0.000001465 0.000000257 0.000001736 18 1 -0.000000149 0.000000078 -0.000000503 19 1 -0.000001425 -0.000002308 -0.000002502 20 1 -0.000002308 0.000001907 0.000002938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037394 RMS 0.000009783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035058 RMS 0.000005333 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 --- 0.00215 0.00295 0.00773 0.01414 0.01753 Eigenvalues --- 0.01769 0.01995 0.02057 0.02268 0.02390 Eigenvalues --- 0.02565 0.02593 0.02665 0.02773 0.02897 Eigenvalues --- 0.07581 0.10445 0.11146 0.11167 0.11872 Eigenvalues --- 0.12478 0.12754 0.13162 0.14187 0.15737 Eigenvalues --- 0.16967 0.17515 0.19283 0.19413 0.19806 Eigenvalues --- 0.22454 0.22935 0.24080 0.26356 0.30036 Eigenvalues --- 0.31354 0.32894 0.35126 0.35666 0.36172 Eigenvalues --- 0.36372 0.36536 0.36598 0.36920 0.38342 Eigenvalues --- 0.42981 0.45739 0.47041 0.49787 0.51301 Eigenvalues --- 0.59951 0.61610 0.78341 0.86216 Angle between quadratic step and forces= 76.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032408 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 -0.00001 0.00000 -0.00003 -0.00003 2.63557 R2 2.63295 0.00000 0.00000 0.00001 0.00001 2.63296 R3 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R4 2.63186 0.00001 0.00000 0.00003 0.00003 2.63189 R5 2.05211 0.00000 0.00000 -0.00000 -0.00000 2.05211 R6 2.66005 -0.00001 0.00000 -0.00004 -0.00004 2.66001 R7 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R8 2.66526 0.00002 0.00000 0.00007 0.00007 2.66533 R9 2.77721 0.00001 0.00000 0.00001 0.00001 2.77722 R10 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R11 2.79039 -0.00001 0.00000 -0.00006 -0.00006 2.79033 R12 2.04809 0.00000 0.00000 0.00000 0.00000 2.04810 R13 2.31967 0.00004 0.00000 0.00006 0.00006 2.31972 R14 2.32539 0.00001 0.00000 0.00001 0.00001 2.32540 R15 2.54264 -0.00000 0.00000 0.00000 0.00000 2.54264 R16 2.06187 0.00000 0.00000 0.00001 0.00001 2.06187 R17 2.78002 -0.00001 0.00000 -0.00003 -0.00003 2.77999 R18 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R19 2.29758 -0.00000 0.00000 0.00000 0.00000 2.29758 R20 2.10545 -0.00000 0.00000 -0.00001 -0.00001 2.10544 A1 2.08453 0.00000 0.00000 -0.00000 -0.00000 2.08453 A2 2.10681 -0.00000 0.00000 -0.00002 -0.00002 2.10679 A3 2.09178 0.00000 0.00000 0.00002 0.00002 2.09181 A4 2.09425 -0.00000 0.00000 -0.00001 -0.00001 2.09424 A5 2.09987 -0.00000 0.00000 -0.00001 -0.00001 2.09986 A6 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A7 2.13392 0.00000 0.00000 0.00002 0.00002 2.13394 A8 2.08573 -0.00000 0.00000 -0.00002 -0.00002 2.08571 A9 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A10 2.02488 0.00000 0.00000 -0.00000 -0.00000 2.02488 A11 2.03793 -0.00000 0.00000 -0.00005 -0.00005 2.03788 A12 2.21844 -0.00000 0.00000 0.00004 0.00004 2.21849 A13 2.13614 -0.00001 0.00000 -0.00004 -0.00004 2.13610 A14 2.13186 0.00001 0.00000 0.00006 0.00006 2.13192 A15 2.01362 -0.00000 0.00000 -0.00003 -0.00003 2.01359 A16 2.09166 0.00000 0.00000 0.00003 0.00003 2.09168 A17 2.11843 0.00000 0.00000 0.00001 0.00001 2.11844 A18 2.07292 -0.00000 0.00000 -0.00004 -0.00004 2.07288 A19 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 A20 2.04120 0.00000 0.00000 0.00003 0.00003 2.04123 A21 2.18667 -0.00000 0.00000 -0.00003 -0.00003 2.18663 A22 2.25362 0.00000 0.00000 0.00009 0.00009 2.25371 A23 1.98445 -0.00000 0.00000 -0.00006 -0.00006 1.98438 A24 2.04139 0.00000 0.00000 -0.00003 -0.00003 2.04136 A25 2.09225 0.00001 0.00000 0.00002 0.00002 2.09228 A26 2.16074 -0.00001 0.00000 -0.00000 -0.00000 2.16073 A27 2.03005 -0.00000 0.00000 -0.00002 -0.00002 2.03003 A28 2.16879 -0.00001 0.00000 -0.00003 -0.00003 2.16876 A29 2.00128 0.00000 0.00000 0.00001 0.00001 2.00129 A30 2.11310 0.00001 0.00000 0.00002 0.00002 2.11312 D1 0.01574 0.00000 0.00000 0.00008 0.00008 0.01582 D2 -3.13200 0.00000 0.00000 0.00009 0.00009 -3.13191 D3 -3.13678 0.00000 0.00000 0.00009 0.00009 -3.13669 D4 -0.00133 0.00000 0.00000 0.00009 0.00009 -0.00124 D5 0.00540 0.00000 0.00000 -0.00003 -0.00003 0.00538 D6 3.12663 -0.00000 0.00000 -0.00005 -0.00005 3.12658 D7 -3.12536 -0.00000 0.00000 -0.00003 -0.00003 -3.12539 D8 -0.00413 -0.00000 0.00000 -0.00005 -0.00005 -0.00419 D9 -0.00384 -0.00000 0.00000 -0.00005 -0.00005 -0.00389 D10 3.11090 -0.00000 0.00000 -0.00008 -0.00008 3.11082 D11 -3.13932 -0.00000 0.00000 -0.00006 -0.00006 -3.13938 D12 -0.02458 -0.00000 0.00000 -0.00008 -0.00008 -0.02467 D13 -0.02784 -0.00000 0.00000 -0.00004 -0.00004 -0.02788 D14 3.05191 -0.00000 0.00000 -0.00017 -0.00017 3.05174 D15 3.14027 -0.00000 0.00000 -0.00001 -0.00001 3.14026 D16 -0.06316 -0.00000 0.00000 -0.00014 -0.00014 -0.06330 D17 0.04974 0.00000 0.00000 0.00010 0.00010 0.04984 D18 -3.02891 0.00000 0.00000 0.00020 0.00020 -3.02871 D19 -3.02260 0.00000 0.00000 0.00025 0.00025 -3.02235 D20 0.18193 0.00000 0.00000 0.00036 0.00036 0.18228 D21 -2.57448 0.00000 0.00000 -0.00052 -0.00052 -2.57500 D22 0.47045 -0.00000 0.00000 -0.00059 -0.00059 0.46987 D23 0.49742 -0.00000 0.00000 -0.00067 -0.00067 0.49675 D24 -2.74084 -0.00000 0.00000 -0.00074 -0.00074 -2.74158 D25 -0.03972 -0.00000 0.00000 -0.00007 -0.00007 -0.03979 D26 3.12171 -0.00000 0.00000 -0.00004 -0.00004 3.12166 D27 3.04290 -0.00000 0.00000 -0.00017 -0.00017 3.04273 D28 -0.07886 -0.00000 0.00000 -0.00014 -0.00014 -0.07900 D29 0.72339 0.00000 0.00000 -0.00034 -0.00034 0.72305 D30 -2.45970 -0.00000 0.00000 -0.00038 -0.00038 -2.46008 D31 -2.35939 0.00000 0.00000 -0.00024 -0.00024 -2.35963 D32 0.74070 -0.00000 0.00000 -0.00027 -0.00027 0.74043 D33 3.06395 -0.00000 0.00000 -0.00018 -0.00018 3.06377 D34 -0.05854 -0.00000 0.00000 -0.00009 -0.00009 -0.05863 D35 0.02167 -0.00000 0.00000 -0.00012 -0.00012 0.02156 D36 -3.10082 0.00000 0.00000 -0.00003 -0.00003 -3.10084 D37 -3.10521 0.00000 0.00000 0.00030 0.00030 -3.10492 D38 0.03235 0.00000 0.00000 0.00026 0.00026 0.03261 D39 0.01867 0.00000 0.00000 0.00021 0.00021 0.01888 D40 -3.12695 -0.00000 0.00000 0.00018 0.00018 -3.12678 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-9.702726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3933 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3927 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4076 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4104 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4696 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4766 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2275 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2305 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3455 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0911 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4711 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2158 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.435 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.7116 -DE/DX = 0.0 ! ! A3 A(6,1,20) 119.8504 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9918 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.3136 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.6937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.2649 -DE/DX = 0.0 ! ! A8 A(2,3,18) 119.5038 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.2141 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.0173 -DE/DX = 0.0 ! ! A11 A(3,4,11) 116.765 -DE/DX = 0.0 ! ! A12 A(5,4,11) 127.1075 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.3916 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.1468 -DE/DX = 0.0 ! ! A15 A(6,5,8) 115.3718 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8431 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.3772 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7697 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.7136 -DE/DX = 0.0 ! ! A20 A(5,8,10) 116.952 -DE/DX = 0.0 ! ! A21 A(9,8,10) 125.2867 -DE/DX = 0.0 ! ! A22 A(4,11,12) 129.1229 -DE/DX = 0.0 ! ! A23 A(4,11,17) 113.7004 -DE/DX = 0.0 ! ! A24 A(12,11,17) 116.9633 -DE/DX = 0.0 ! ! A25 A(11,12,13) 119.8772 -DE/DX = 0.0 ! ! A26 A(11,12,16) 123.8011 -DE/DX = 0.0 ! ! A27 A(13,12,16) 116.3133 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.2628 -DE/DX = 0.0 ! ! A29 A(12,13,15) 114.6649 -DE/DX = 0.0 ! ! A30 A(14,13,15) 121.072 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9019 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -179.4505 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.7241 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) -0.0765 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3097 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.1426 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.0698 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.2368 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.22 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 178.2413 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.8698 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -1.4086 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.5954 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.8615 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9245 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) -3.6187 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 2.8501 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -173.5439 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -173.1825 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 10.4235 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -147.5067 -DE/DX = 0.0 ! ! D22 D(3,4,11,17) 26.9549 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 28.5 -DE/DX = 0.0 ! ! D24 D(5,4,11,17) -157.0384 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -2.276 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 178.8607 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 174.3452 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -4.5181 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 41.4473 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) -140.9306 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -135.183 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 42.4391 -DE/DX = 0.0 ! ! D33 D(4,11,12,13) 175.5514 -DE/DX = 0.0 ! ! D34 D(4,11,12,16) -3.354 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 1.2417 -DE/DX = 0.0 ! ! D36 D(17,11,12,16) -177.6637 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -177.9156 -DE/DX = 0.0 ! ! D38 D(11,12,13,15) 1.8536 -DE/DX = 0.0 ! ! D39 D(16,12,13,14) 1.0696 -DE/DX = 0.0 ! ! D40 D(16,12,13,15) -179.1611 -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 0.276340D+01 0.702386D+01 0.234291D+02 x -0.268091D+01 -0.681420D+01 -0.227297D+02 y -0.299882D+00 -0.762225D+00 -0.254251D+01 z 0.599289D+00 0.152324D+01 0.508098D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116533D+03 0.172685D+02 0.192138D+02 aniso 0.115217D+03 0.170734D+02 0.189967D+02 xx 0.175013D+03 0.259343D+02 0.288558D+02 yx 0.108595D+02 0.160921D+01 0.179048D+01 yy 0.527829D+02 0.782161D+01 0.870272D+01 zx 0.223446D+02 0.331113D+01 0.368412D+01 zy -0.720352D+01 -0.106745D+01 -0.118770D+01 zz 0.121804D+03 0.180495D+02 0.200828D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03577730 0.16413309 -0.01515454 6 2.51319561 0.25172950 0.64926490 6 4.36510203 0.04078710 -1.20886137 6 3.76612639 -0.27196907 -3.78166139 6 1.17061273 -0.42641004 -4.36736631 6 -0.70410261 -0.17087750 -2.53974143 1 -2.66590952 -0.27369072 -3.11890835 7 0.26131677 -1.01699475 -6.93849036 8 1.37603356 -2.67032608 -8.12371184 8 -1.61416209 0.13788123 -7.68434140 6 5.88928232 -0.24928774 -5.57179066 6 5.95537315 0.58768388 -7.97181880 6 8.35811495 0.59528588 -9.37014179 8 8.60372696 1.38016703 -11.51548730 1 9.99808183 -0.18258840 -8.30321577 1 4.31776783 1.31042921 -8.97390490 1 7.67639018 -0.86182035 -4.74574450 1 6.34558577 0.16538206 -0.68143348 1 3.06447809 0.49489338 2.61092947 1 -1.49738091 0.33477974 1.41395007 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.276340D+01 0.702386D+01 0.234291D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.276340D+01 0.702386D+01 0.234291D+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 0.116533D+03 0.172685D+02 0.192138D+02 aniso 0.115217D+03 0.170734D+02 0.189967D+02 xx 0.134624D+03 0.199492D+02 0.221965D+02 yx -0.790907D+00 -0.117200D+00 -0.130403D+00 yy 0.506818D+02 0.751027D+01 0.835631D+01 zx -0.307371D+02 -0.455477D+01 -0.506786D+01 zy -0.268158D+01 -0.397369D+00 -0.442133D+00 zz 0.164295D+03 0.243459D+02 0.270885D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\C9H7N1O3\PLAMPKIN\03-Apr-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H7O3N E Syn Anti T1\\0,1\C,-0.0040235121,0.088523191,-0.010681 048\C,-0.0435586211,-0.0204261719,1.379194524\C,1.1420372369,-0.109052 9815,2.1045756319\C,2.4053780938,-0.0977861183,1.4838555356\C,2.401983 5658,-0.026256533,0.0752815202\C,1.2272707066,0.0885338461,-0.66274899 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CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 21 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:55:34 2024. -----Kestrel cluster job statistics----- Time info: real 2m28.808s user 72m22.001s sys 0m25.651s Disk space usage: 44K /scratch/305152.kestrel.chem.wisc.edu