Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402079/Gau-7586.inp" -scrdir="/scratch/webmo-13362/402079/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7587. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------- C7H5O4N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 O 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 N 1 B14 2 A13 3 D12 0 O 15 B15 1 A14 2 D13 0 O 15 B16 1 A15 2 D14 0 Variables: B1 1.39926 B2 1.37816 B3 1.40185 B4 1.41959 B5 1.39597 B6 1.08239 B7 1.4561 B8 1.22517 B9 1.10373 B10 1.3301 B11 0.98946 B12 1.08198 B13 1.08098 B14 1.46482 B15 1.22679 B16 1.22616 A1 120.01185 A2 120.01221 A3 119.60258 A4 119.63763 A5 120.67835 A6 120.22537 A7 123.73593 A8 116.31709 A9 118.87218 A10 107.75242 A11 121.26336 A12 118.96229 A13 119.4345 A14 117.71844 A15 117.6241 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. 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 1.399264 3 6 0 1.193376 0.000000 2.088590 4 6 0 2.407712 0.000000 1.388172 5 6 0 2.398461 0.000000 -0.031390 6 6 0 1.180650 0.000000 -0.713796 7 1 0 1.153939 0.000000 -1.795860 8 6 0 3.651804 0.000000 -0.772577 9 8 0 4.756094 0.000000 -0.241941 10 1 0 3.569401 0.000000 -1.873229 11 8 0 3.546012 0.000000 2.076246 12 1 0 4.291685 0.000000 1.425853 13 1 0 1.217007 0.000000 3.170309 14 1 0 -0.945795 0.000000 1.922714 15 7 0 -1.275741 0.000000 -0.719855 16 8 0 -1.239003 0.000000 -1.946092 17 8 0 -2.304764 0.000000 -0.053095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399264 0.000000 3 C 2.405484 1.378156 0.000000 4 C 2.779226 2.407737 1.401855 0.000000 5 C 2.398667 2.792739 2.438554 1.419593 0.000000 6 C 1.379652 2.420529 2.802415 2.433917 1.395973 7 H 2.134640 3.397116 3.884650 3.421989 2.159210 8 C 3.732633 4.248832 3.772287 2.493312 1.456100 9 O 4.762244 5.031301 4.257268 2.858701 2.367016 10 H 4.031080 4.842503 4.619686 3.462118 2.182537 11 O 4.109136 3.610056 2.352669 1.330103 2.399792 12 H 4.522346 4.291767 3.168397 1.884350 2.389111 13 H 3.395875 2.148885 1.081978 2.143312 3.412728 14 H 2.142745 1.080985 2.145592 3.395842 3.873316 15 N 1.464823 2.473496 3.739505 4.244008 3.738147 16 O 2.307033 3.567427 4.711170 4.941239 4.110624 17 O 2.305376 2.724203 4.101682 4.927949 4.703275 6 7 8 9 10 6 C 0.000000 7 H 1.082393 0.000000 8 C 2.471853 2.699340 0.000000 9 O 3.606445 3.923032 1.225166 0.000000 10 H 2.655261 2.416700 1.103732 2.017261 0.000000 11 O 3.657769 4.551397 2.850787 2.615012 3.949544 12 H 3.775796 4.497208 2.289660 1.731246 3.377223 13 H 3.884276 4.966569 4.634068 4.916155 5.565162 14 H 3.387175 4.270442 5.329401 6.098957 5.898828 15 N 2.456398 2.657279 4.927827 6.050738 4.980529 16 O 2.715377 2.397653 5.029625 6.232601 4.808955 17 O 3.547483 3.872965 5.999863 7.063383 6.149691 11 12 13 14 15 11 O 0.000000 12 H 0.989464 0.000000 13 H 2.573177 3.535077 0.000000 14 H 4.494431 5.260995 2.496840 0.000000 15 N 5.573821 5.966598 4.620300 2.663088 0.000000 16 O 6.251045 6.477539 5.675345 3.879901 1.226787 17 O 6.226209 6.760209 4.774223 2.398044 1.226156 16 17 16 O 0.000000 17 O 2.172392 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197491 0.222395 0.000000 2 6 0 -1.231175 -1.176464 0.000000 3 6 0 -0.054739 -1.894317 0.000000 4 6 0 1.176106 -1.223335 0.000000 5 6 0 1.201031 0.196039 0.000000 6 6 0 0.000000 0.907563 0.000000 7 1 0 -0.000655 1.989956 0.000000 8 6 0 2.471853 0.906840 0.000000 9 8 0 3.563049 0.349774 0.000000 10 1 0 2.415969 2.009156 0.000000 11 8 0 2.297513 -1.938611 0.000000 12 1 0 3.058626 -1.306357 0.000000 13 1 0 -0.057154 -2.976292 0.000000 14 1 0 -2.189297 -1.676994 0.000000 15 7 0 -2.455533 0.972752 0.000000 16 8 0 -2.389287 2.197749 0.000000 17 8 0 -3.500309 0.330956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1629891 0.5858880 0.4610135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 663.7730612075 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (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 of the initial guess is 1-A'. 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) = -625.508993421 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.25588560D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 17 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.46D-13 3.33D-08 XBig12= 3.28D+02 8.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.46D-13 3.33D-08 XBig12= 6.76D-01 2.79D-01. 3 vectors produced by pass 2 Test12= 4.46D-13 3.33D-08 XBig12= 3.64D-03 2.88D-02. 3 vectors produced by pass 3 Test12= 4.46D-13 3.33D-08 XBig12= 1.92D-05 1.06D-03. 3 vectors produced by pass 4 Test12= 4.46D-13 3.33D-08 XBig12= 1.16D-07 1.28D-04. 3 vectors produced by pass 5 Test12= 4.46D-13 3.33D-08 XBig12= 2.17D-09 1.92D-05. 3 vectors produced by pass 6 Test12= 4.46D-13 3.33D-08 XBig12= 9.43D-12 7.01D-07. 1 vectors produced by pass 7 Test12= 4.46D-13 3.33D-08 XBig12= 3.99D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.63D-16 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 35.3818 Anisotropy = 104.1090 XX= -9.4776 YX= 28.9721 ZX= 0.0000 XY= 30.5017 YY= 10.8353 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 104.7878 Eigenvalues: -30.7447 32.1023 104.7878 2 C Isotropic = 44.9004 Anisotropy = 194.2632 XX= -27.5540 YX= -41.2968 ZX= 0.0000 XY= -23.6472 YY= -12.1539 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.4092 Eigenvalues: -53.2264 13.5185 174.4092 3 C Isotropic = 61.1142 Anisotropy = 146.2197 XX= 44.9181 YX= -1.7277 ZX= 0.0000 XY= -2.5151 YY= -20.1694 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.5940 Eigenvalues: -20.2385 44.9872 158.5940 4 C Isotropic = 7.5251 Anisotropy = 154.5096 XX= -51.5830 YX= 23.5806 ZX= 0.0000 XY= 21.3117 YY= -36.3733 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 110.5314 Eigenvalues: -67.6776 -20.2787 110.5314 5 C Isotropic = 59.4534 Anisotropy = 161.4989 XX= -4.3850 YX= 8.7454 ZX= 0.0000 XY= 1.7163 YY= 15.6258 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 167.1194 Eigenvalues: -5.6698 16.9107 167.1194 6 C Isotropic = 47.6264 Anisotropy = 186.0706 XX= 9.2986 YX= 4.9792 ZX= 0.0000 XY= -4.3077 YY= -38.0928 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.6735 Eigenvalues: -38.0952 9.3010 171.6735 7 H Isotropic = 22.9857 Anisotropy = 5.1821 XX= 26.3003 YX= -0.6335 ZX= 0.0000 XY= -0.8840 YY= 22.3329 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.3239 Eigenvalues: 20.3239 22.1927 26.4404 8 C Isotropic = -18.3729 Anisotropy = 147.6900 XX= -37.3843 YX= -10.8383 ZX= 0.0000 XY= -15.8485 YY= -97.8216 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 80.0871 Eigenvalues: -100.6365 -34.5694 80.0871 9 O Isotropic = -237.3665 Anisotropy = 889.0819 XX= -659.5711 YX= 179.5049 ZX= 0.0000 XY= 96.2623 YY= -407.8832 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 355.3548 Eigenvalues: -720.4049 -347.0494 355.3548 10 H Isotropic = 21.6714 Anisotropy = 3.9204 XX= 24.1107 YX= -0.8195 ZX= 0.0000 XY= 2.0550 YY= 22.0946 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 18.8088 Eigenvalues: 18.8088 21.9204 24.2850 11 O Isotropic = 172.6250 Anisotropy = 200.0594 XX= 116.2559 YX= -77.4907 ZX= 0.0000 XY= -37.4086 YY= 95.6213 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 305.9980 Eigenvalues: 47.5699 164.3073 305.9980 12 H Isotropic = 19.3725 Anisotropy = 19.8491 XX= 25.4276 YX= 8.3985 ZX= 0.0000 XY= 5.6981 YY= 25.6841 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 7.0060 Eigenvalues: 7.0060 18.5063 32.6053 13 H Isotropic = 24.7046 Anisotropy = 5.4343 XX= 28.3228 YX= 0.4238 ZX= 0.0000 XY= -0.1445 YY= 24.2128 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5783 Eigenvalues: 21.5783 24.2080 28.3275 14 H Isotropic = 23.0754 Anisotropy = 5.9165 XX= 24.6203 YX= -2.7095 ZX= 0.0000 XY= -2.0820 YY= 24.6277 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.9782 Eigenvalues: 19.9782 22.2282 27.0197 15 N Isotropic = -140.3385 Anisotropy = 277.1261 XX= -255.6551 YX= 45.6974 ZX= 0.0000 XY= 43.6941 YY= -209.7726 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 44.4122 Eigenvalues: -282.9534 -182.4743 44.4122 16 O Isotropic = -295.0553 Anisotropy = 705.0097 XX= -453.2170 YX= 40.5329 ZX= 0.0000 XY= -159.8032 YY= -606.9000 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.9512 Eigenvalues: -627.3260 -432.7910 174.9512 17 O Isotropic = -302.5329 Anisotropy = 717.5253 XX= -535.5201 YX= -197.8619 ZX= 0.0000 XY= -9.4440 YY= -547.8960 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.8172 Eigenvalues: -645.5455 -437.8706 175.8172 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") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (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 -- -19.18939 -19.17262 -19.17204 -19.16536 -14.56865 Alpha occ. eigenvalues -- -10.30182 -10.29533 -10.25661 -10.23753 -10.23294 Alpha occ. eigenvalues -- -10.22918 -10.21716 -1.24827 -1.11692 -1.08592 Alpha occ. eigenvalues -- -1.07494 -0.92098 -0.83420 -0.81871 -0.72472 Alpha occ. eigenvalues -- -0.70421 -0.66015 -0.62415 -0.58162 -0.56932 Alpha occ. eigenvalues -- -0.55477 -0.54801 -0.52461 -0.51252 -0.48806 Alpha occ. eigenvalues -- -0.48090 -0.47482 -0.46448 -0.43281 -0.42873 Alpha occ. eigenvalues -- -0.40084 -0.39113 -0.33436 -0.33311 -0.31464 Alpha occ. eigenvalues -- -0.31301 -0.30791 -0.27998 Alpha virt. eigenvalues -- -0.11182 -0.10751 -0.03999 -0.00740 0.00257 Alpha virt. eigenvalues -- 0.00476 0.01021 0.02555 0.03588 0.04267 Alpha virt. eigenvalues -- 0.04901 0.06231 0.06543 0.06897 0.07459 Alpha virt. eigenvalues -- 0.09018 0.10296 0.10659 0.11722 0.12021 Alpha virt. eigenvalues -- 0.12199 0.13133 0.13230 0.14280 0.14314 Alpha virt. eigenvalues -- 0.14869 0.15431 0.16121 0.16522 0.16900 Alpha virt. eigenvalues -- 0.17721 0.18345 0.18736 0.19854 0.19896 Alpha virt. eigenvalues -- 0.20151 0.20434 0.20923 0.22368 0.22514 Alpha virt. eigenvalues -- 0.23865 0.24075 0.24866 0.25015 0.25125 Alpha virt. eigenvalues -- 0.26011 0.26414 0.27384 0.28216 0.28602 Alpha virt. eigenvalues -- 0.28733 0.29566 0.30685 0.31578 0.31701 Alpha virt. eigenvalues -- 0.32218 0.32974 0.33867 0.35600 0.35818 Alpha virt. eigenvalues -- 0.37106 0.38629 0.39553 0.41165 0.41586 Alpha virt. eigenvalues -- 0.43667 0.43998 0.46178 0.47492 0.48830 Alpha virt. eigenvalues -- 0.48958 0.49240 0.50512 0.51984 0.52248 Alpha virt. eigenvalues -- 0.53607 0.53641 0.55834 0.56246 0.57352 Alpha virt. eigenvalues -- 0.58899 0.59061 0.59788 0.60465 0.62728 Alpha virt. eigenvalues -- 0.63864 0.65185 0.65543 0.67088 0.68896 Alpha virt. eigenvalues -- 0.68920 0.70050 0.72169 0.73340 0.74537 Alpha virt. eigenvalues -- 0.75433 0.76692 0.77674 0.77866 0.78795 Alpha virt. eigenvalues -- 0.80201 0.81024 0.83147 0.83613 0.84574 Alpha virt. eigenvalues -- 0.86908 0.88032 0.89304 0.92422 0.93963 Alpha virt. eigenvalues -- 0.96134 0.96630 0.98224 1.00815 1.01114 Alpha virt. eigenvalues -- 1.03439 1.05752 1.05836 1.06265 1.08366 Alpha virt. eigenvalues -- 1.08533 1.09391 1.10427 1.10449 1.12748 Alpha virt. eigenvalues -- 1.13134 1.13696 1.15605 1.16140 1.18072 Alpha virt. eigenvalues -- 1.19880 1.20580 1.21964 1.22743 1.23289 Alpha virt. eigenvalues -- 1.24067 1.26016 1.28127 1.29423 1.30239 Alpha virt. eigenvalues -- 1.32758 1.33418 1.34738 1.35798 1.37271 Alpha virt. eigenvalues -- 1.41844 1.43975 1.48716 1.49122 1.50648 Alpha virt. eigenvalues -- 1.52510 1.54922 1.57281 1.58835 1.61164 Alpha virt. eigenvalues -- 1.62094 1.63722 1.66114 1.66909 1.67184 Alpha virt. eigenvalues -- 1.71780 1.72886 1.73444 1.73976 1.76084 Alpha virt. eigenvalues -- 1.81819 1.84362 1.85822 1.88455 1.89539 Alpha virt. eigenvalues -- 1.89812 1.92052 1.92284 1.97679 2.00952 Alpha virt. eigenvalues -- 2.05465 2.07183 2.09931 2.15105 2.17096 Alpha virt. eigenvalues -- 2.19035 2.26366 2.29966 2.33727 2.36265 Alpha virt. eigenvalues -- 2.39992 2.48803 2.52625 2.54325 2.57666 Alpha virt. eigenvalues -- 2.58553 2.58558 2.61163 2.62467 2.67272 Alpha virt. eigenvalues -- 2.70413 2.71176 2.71698 2.73425 2.76526 Alpha virt. eigenvalues -- 2.80812 2.82360 2.82365 2.85233 2.86814 Alpha virt. eigenvalues -- 2.89389 2.90797 2.99495 3.04759 3.05497 Alpha virt. eigenvalues -- 3.05651 3.06310 3.09898 3.12364 3.16670 Alpha virt. eigenvalues -- 3.22058 3.23527 3.27199 3.28043 3.28166 Alpha virt. eigenvalues -- 3.32899 3.34620 3.35033 3.38739 3.41634 Alpha virt. eigenvalues -- 3.42582 3.43657 3.45337 3.47056 3.52535 Alpha virt. eigenvalues -- 3.53408 3.54768 3.55722 3.56786 3.58750 Alpha virt. eigenvalues -- 3.59082 3.61703 3.63727 3.65416 3.69317 Alpha virt. eigenvalues -- 3.73745 3.73863 3.78231 3.78602 3.80849 Alpha virt. eigenvalues -- 3.87785 3.88713 3.92144 3.96033 3.97628 Alpha virt. eigenvalues -- 4.00924 4.08462 4.10410 4.17927 4.28730 Alpha virt. eigenvalues -- 4.42555 4.45412 4.56288 4.64730 4.75184 Alpha virt. eigenvalues -- 4.80791 4.82115 4.84698 4.98337 4.99437 Alpha virt. eigenvalues -- 5.00850 5.01601 5.03191 5.06064 5.09733 Alpha virt. eigenvalues -- 5.21508 5.25738 5.47412 5.51243 5.58319 Alpha virt. eigenvalues -- 5.93016 5.99602 6.04055 6.32645 6.71146 Alpha virt. eigenvalues -- 6.73104 6.74418 6.80536 6.83191 6.83974 Alpha virt. eigenvalues -- 6.91164 6.93210 6.94317 6.94849 6.97016 Alpha virt. eigenvalues -- 7.02981 7.03428 7.16155 7.19350 7.21814 Alpha virt. eigenvalues -- 7.25353 7.28720 7.30963 7.40018 23.66850 Alpha virt. eigenvalues -- 23.93527 23.98824 24.05057 24.10420 24.15053 Alpha virt. eigenvalues -- 24.19846 35.55370 49.93843 49.94533 50.02662 Alpha virt. eigenvalues -- 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.661640 -0.158191 -0.215958 -1.255662 -1.974397 -2.788737 2 C -0.158191 9.692606 0.492917 -0.360279 -1.534310 -2.969286 3 C -0.215958 0.492917 8.281419 -0.913808 0.296152 -2.021661 4 C -1.255662 -0.360279 -0.913808 8.729321 -0.200027 0.654981 5 C -1.974397 -1.534310 0.296152 -0.200027 9.645484 -0.599378 6 C -2.788737 -2.969286 -2.021661 0.654981 -0.599378 13.660816 7 H 0.059407 0.046721 -0.006882 -0.016339 -0.129582 0.384706 8 C -0.924184 0.345250 -0.229694 -0.434050 -0.606089 0.252564 9 O 0.069221 -0.013973 0.046890 -0.271398 0.154098 -0.020337 10 H 0.141207 0.016948 -0.006588 -0.065708 -0.152240 0.024112 11 O -0.066434 0.012315 -0.286798 0.524602 -0.096674 -0.074980 12 H 0.015731 0.001046 0.088761 -0.039854 -0.044950 -0.004346 13 H 0.025559 -0.091340 0.515632 -0.111225 0.025902 -0.015974 14 H -0.085082 0.471910 -0.086641 0.010822 0.010800 0.029488 15 N -0.022432 -0.179935 0.006593 0.042970 -0.066993 0.216360 16 O -0.501715 0.081143 0.008164 -0.034800 0.139684 0.229489 17 O -0.485522 0.293376 0.126122 0.008538 0.068051 -0.058279 7 8 9 10 11 12 1 C 0.059407 -0.924184 0.069221 0.141207 -0.066434 0.015731 2 C 0.046721 0.345250 -0.013973 0.016948 0.012315 0.001046 3 C -0.006882 -0.229694 0.046890 -0.006588 -0.286798 0.088761 4 C -0.016339 -0.434050 -0.271398 -0.065708 0.524602 -0.039854 5 C -0.129582 -0.606089 0.154098 -0.152240 -0.096674 -0.044950 6 C 0.384706 0.252564 -0.020337 0.024112 -0.074980 -0.004346 7 H 0.504226 0.008554 0.000419 0.008540 -0.000450 0.000035 8 C 0.008554 6.589201 0.324084 0.388803 0.046000 -0.037497 9 O 0.000419 0.324084 8.199772 -0.057453 -0.023969 0.069127 10 H 0.008540 0.388803 -0.057453 0.598149 -0.002834 0.001767 11 O -0.000450 0.046000 -0.023969 -0.002834 8.171789 0.258491 12 H 0.000035 -0.037497 0.069127 0.001767 0.258491 0.326056 13 H 0.000088 -0.000141 0.000068 0.000027 0.002587 0.000627 14 H -0.000338 0.002150 -0.000008 -0.000008 -0.000497 0.000012 15 N -0.018630 -0.015528 -0.000256 -0.002159 0.001164 -0.000065 16 O 0.010178 0.034674 -0.000009 0.000481 -0.000006 0.000007 17 O 0.000197 0.005516 0.000010 -0.000030 -0.000050 0.000001 13 14 15 16 17 1 C 0.025559 -0.085082 -0.022432 -0.501715 -0.485522 2 C -0.091340 0.471910 -0.179935 0.081143 0.293376 3 C 0.515632 -0.086641 0.006593 0.008164 0.126122 4 C -0.111225 0.010822 0.042970 -0.034800 0.008538 5 C 0.025902 0.010800 -0.066993 0.139684 0.068051 6 C -0.015974 0.029488 0.216360 0.229489 -0.058279 7 H 0.000088 -0.000338 -0.018630 0.010178 0.000197 8 C -0.000141 0.002150 -0.015528 0.034674 0.005516 9 O 0.000068 -0.000008 -0.000256 -0.000009 0.000010 10 H 0.000027 -0.000008 -0.002159 0.000481 -0.000030 11 O 0.002587 -0.000497 0.001164 -0.000006 -0.000050 12 H 0.000627 0.000012 -0.000065 0.000007 0.000001 13 H 0.537569 -0.005201 -0.000211 0.000043 0.000090 14 H -0.005201 0.508384 -0.008646 0.000017 0.004496 15 N -0.000211 -0.008646 6.298394 0.397367 0.407295 16 O 0.000043 0.000017 0.397367 7.840457 -0.053642 17 O 0.000090 0.004496 0.407295 -0.053642 7.833143 Mulliken charges: 1 1 C 0.505550 2 C -0.146918 3 C -0.094619 4 C -0.268083 5 C 1.064469 6 C -0.899536 7 H 0.149149 8 C 0.250387 9 O -0.476288 10 H 0.106985 11 O -0.464256 12 H 0.365051 13 H 0.115898 14 H 0.148341 15 N -0.055287 16 O -0.151533 17 O -0.149310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505550 2 C 0.001424 3 C 0.021278 4 C -0.268083 5 C 1.064469 6 C -0.750387 8 C 0.357372 9 O -0.476288 11 O -0.099205 15 N -0.055287 16 O -0.151533 17 O -0.149310 Electronic spatial extent (au): = 2197.4818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7980 Y= -1.1353 Z= 0.0000 Tot= 2.1264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4029 YY= -67.4206 ZZ= -67.8892 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8320 YY= 7.1503 ZZ= 6.6817 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3430 YYY= -5.3560 ZZZ= 0.0000 XYY= 7.8232 XXY= -18.4618 XXZ= 0.0000 XZZ= -2.0949 YZZ= 4.0622 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2273.1293 YYYY= -730.7389 ZZZZ= -67.6881 XXXY= 180.4104 XXXZ= 0.0000 YYYX= 229.5297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -469.1178 XXZZ= -321.1712 YYZZ= -137.5914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.6428 N-N= 6.637730612075D+02 E-N=-2.791508194435D+03 KE= 6.232845486001D+02 Symmetry A' KE= 5.995996914978D+02 Symmetry A" KE= 2.368485710224D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O4\CESCHWARZ\05-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C7H5O4N\\0,1\C\ C,1,1.39926449\C,2,1.378156229,1,120.0118549\C,3,1.401854578,2,120.012 2129,1,0.,0\C,4,1.419592832,3,119.6025804,2,0.,0\C,5,1.395973447,4,119 .6376316,3,0.,0\H,6,1.082393198,5,120.6783461,4,180.,0\C,5,1.456099796 ,4,120.2253666,3,180.,0\O,8,1.225165801,5,123.7359294,4,0.,0\H,8,1.103 731664,5,116.3170906,4,180.,0\O,4,1.330102784,3,118.8721837,2,180.,0\H ,11,0.989463551,4,107.7524236,3,180.,0\H,3,1.081977695,2,121.2633635,1 ,180.,0\H,2,1.080984758,1,118.962293,6,180.,0\N,1,1.464822618,2,119.43 44969,3,180.,0\O,15,1.226786934,1,117.7184366,2,180.,0\O,15,1.22615618 7,1,117.6240968,2,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-625.50 89934\RMSD=6.440e-09\Dipole=0.7179511,0.,0.4294838\Quadrupole=-10.6282 75,4.9676907,5.6605843,0.,-6.9617797,0.\PG=CS [SG(C7H5N1O4)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 21 minutes 42.6 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 16:45:41 2019.