Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567419/Gau-16845.inp" -scrdir="/scratch/webmo-5066/567419/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16846. 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. 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 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; -------------------------- 6. Ester product (C8H9O2N) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 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 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 4 A14 9 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50054 B2 1.35673 B3 1.39299 B4 1.38209 B5 1.38447 B6 1.39416 B7 1.39551 B8 1.38449 B9 1.07952 B10 1.08273 B11 1.39543 B12 1.00729 B13 1.00738 B14 1.08254 B15 1.08132 B16 1.1949 B17 1.08937 B18 1.08837 B19 1.08442 A1 109.96893 A2 119.65811 A3 117.09383 A4 119.99973 A5 120.56393 A6 118.50218 A7 120.41899 A8 120.14112 A9 119.55635 A10 120.64259 A11 114.56101 A12 114.52423 A13 119.61771 A14 119.12482 A15 124.22729 A16 109.18974 A17 109.89492 A18 109.33786 D1 177.89587 D2 -130.08115 D3 -176.26726 D4 -0.14926 D5 0.09728 D6 -0.03714 D7 179.62318 D8 179.29655 D9 177.31224 D10 156.62955 D11 25.92425 D12 179.75344 D13 179.44446 D14 -1.76146 D15 -64.94657 D16 52.8545 D17 174.56752 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 1.500541 3 8 0 1.275158 0.000000 1.963878 4 6 0 1.509881 0.044444 3.336229 5 6 0 2.408598 0.990939 3.790801 6 6 0 2.745400 1.037389 5.132871 7 6 0 2.182748 0.137135 6.036555 8 6 0 1.276794 -0.809651 5.556658 9 6 0 0.941793 -0.861901 4.215218 10 1 0 0.235709 -1.595398 3.856347 11 1 0 0.824979 -1.510136 6.247658 12 7 0 2.471869 0.218055 7.399303 13 1 0 3.361409 0.638920 7.614322 14 1 0 2.336989 -0.641444 7.907124 15 1 0 3.447234 1.781994 5.486253 16 1 0 2.846544 1.682795 3.084550 17 8 0 -0.969090 0.005909 2.199556 18 1 0 0.435675 0.932037 -0.358072 19 1 0 0.617978 -0.815766 -0.370367 20 1 0 -1.018647 -0.096873 -0.359094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341547 1.356727 0.000000 4 C 3.662259 2.377281 1.392989 0.000000 5 C 4.599291 3.468226 2.367339 1.382092 0.000000 6 C 5.912678 4.669820 3.644216 2.395907 1.384466 7 C 6.420529 5.035734 4.174833 2.784439 2.413172 8 C 5.758662 4.328721 3.682880 2.390421 2.764300 9 C 4.404306 2.999886 2.433627 1.384488 2.400971 10 H 4.179984 2.854939 2.684621 2.140822 3.378591 11 H 6.480303 5.049378 4.564422 3.370791 3.846995 12 N 7.804317 6.399459 5.569875 4.179010 3.690886 13 H 8.347765 7.006112 6.057077 4.699322 3.956144 14 H 8.270162 6.849618 6.071335 4.695490 4.428760 15 H 6.719962 5.562807 4.505613 3.375651 2.139881 16 H 4.522064 3.666565 2.560656 2.129367 1.081320 17 O 2.403584 1.194903 2.256597 2.727418 3.861492 18 H 1.089368 2.124370 2.639105 3.948367 4.594458 19 H 1.088367 2.132526 2.558527 3.908236 4.877071 20 H 1.084423 2.122561 3.266056 4.479825 5.490990 6 7 8 9 10 6 C 0.000000 7 C 1.394158 0.000000 8 C 2.397489 1.395513 0.000000 9 C 2.775318 2.419775 1.383625 0.000000 10 H 3.854819 3.397932 2.142969 1.079519 0.000000 11 H 3.379445 2.145135 1.082727 2.136508 2.464321 12 N 2.425456 1.395428 2.424814 3.694027 4.565255 13 H 2.587632 2.032333 3.267714 4.434063 5.374435 14 H 3.268296 2.031995 2.583989 3.952891 4.661995 15 H 1.082537 2.146466 3.381182 3.857842 4.937334 16 H 2.149977 3.397650 3.845481 3.373717 4.261301 17 O 4.844144 4.967280 4.120591 2.909890 2.600131 18 H 5.957885 6.676481 6.222941 4.938558 4.918256 19 H 6.184314 6.663721 5.963531 4.597235 4.314982 20 H 6.753982 7.155977 6.385391 5.035168 4.646388 11 12 13 14 15 11 H 0.000000 12 N 2.650505 0.000000 13 H 3.594397 1.007294 0.000000 14 H 2.407203 1.007379 1.665683 0.000000 15 H 4.277158 2.656502 2.417160 3.600877 0.000000 16 H 4.928163 4.571973 4.676921 5.377635 2.477669 17 O 4.680193 6.238796 6.962299 6.627636 5.784529 18 H 7.053470 8.051877 8.497347 8.625793 6.629333 19 H 6.657571 8.054407 8.567250 8.455900 7.003788 20 H 7.003245 8.513260 9.126973 8.937964 7.592253 16 17 18 19 20 16 H 0.000000 17 O 4.260778 0.000000 18 H 4.269377 3.061461 0.000000 19 H 4.811005 3.130246 1.757328 0.000000 20 H 5.474085 2.561193 1.781490 1.787589 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] 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 -3.882801 0.312090 -0.156508 2 6 0 -2.508598 -0.194672 0.169654 3 8 0 -1.573868 0.570862 -0.447554 4 6 0 -0.221644 0.303893 -0.245968 5 6 0 0.585590 1.370562 0.101551 6 6 0 1.951007 1.188837 0.240684 7 6 0 2.523711 -0.065682 0.036063 8 6 0 1.690378 -1.129207 -0.313119 9 6 0 0.326067 -0.949888 -0.457753 10 1 0 -0.309396 -1.781239 -0.723089 11 1 0 2.119256 -2.111376 -0.467084 12 7 0 3.890116 -0.268095 0.234019 13 1 0 4.456962 0.556093 0.115521 14 1 0 4.272854 -1.055061 -0.264988 15 1 0 2.580108 2.025663 0.516076 16 1 0 0.136909 2.342654 0.253129 17 8 0 -2.256137 -1.127890 0.871908 18 1 0 -4.005608 1.309687 0.263540 19 1 0 -4.001526 0.392418 -1.235394 20 1 0 -4.622586 -0.361553 0.261699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950210 0.5742393 0.5203020 Standard basis: CC-pVTZ (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7669282369 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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(RM062X) = -515.463400235 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 456 NBasis= 456 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 456 NOA= 40 NOB= 40 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.25282690D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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= 20 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= 5.55D-13 3.33D-08 XBig12= 1.29D+01 5.79D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.55D-13 3.33D-08 XBig12= 8.71D-02 7.46D-02. 3 vectors produced by pass 2 Test12= 5.55D-13 3.33D-08 XBig12= 1.49D-03 1.40D-02. 3 vectors produced by pass 3 Test12= 5.55D-13 3.33D-08 XBig12= 2.76D-05 1.53D-03. 3 vectors produced by pass 4 Test12= 5.55D-13 3.33D-08 XBig12= 4.40D-07 2.39D-04. 3 vectors produced by pass 5 Test12= 5.55D-13 3.33D-08 XBig12= 4.77D-09 1.98D-05. 3 vectors produced by pass 6 Test12= 5.55D-13 3.33D-08 XBig12= 5.02D-11 2.24D-06. 3 vectors produced by pass 7 Test12= 5.55D-13 3.33D-08 XBig12= 7.11D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 165.0464 Anisotropy = 47.0363 XX= 195.0813 YX= -1.1751 ZX= 1.6016 XY= -10.7712 YY= 152.6944 ZY= -7.2611 XZ= 6.3761 YZ= -6.4827 ZZ= 147.3636 Eigenvalues: 142.6581 156.0772 196.4040 2 C Isotropic = 3.3227 Anisotropy = 102.2065 XX= -95.5643 YX= -26.9551 ZX= 26.5223 XY= -59.2742 YY= 49.6740 ZY= 18.9297 XZ= 46.8824 YZ= 17.9428 ZZ= 55.8585 Eigenvalues: -116.8119 55.3197 71.4604 3 O Isotropic = 79.9460 Anisotropy = 180.0978 XX= 70.1422 YX= 38.9520 ZX= -21.0057 XY= 163.3070 YY= 28.7930 ZY= 65.4028 XZ= -152.5431 YZ= 49.3101 ZZ= 140.9028 Eigenvalues: -96.0574 135.8842 200.0112 4 C Isotropic = 26.6902 Anisotropy = 127.6190 XX= -72.7359 YX= 21.8969 ZX= -22.3497 XY= 18.5406 YY= 44.1861 ZY= -8.9291 XZ= -19.7895 YZ= -0.3923 ZZ= 108.6204 Eigenvalues: -78.2809 46.5820 111.7695 5 C Isotropic = 48.0848 Anisotropy = 177.9755 XX= 19.7774 YX= 39.9209 ZX= -11.2294 XY= 36.0475 YY= -31.5758 ZY= -38.3277 XZ= -8.0704 YZ= -43.7265 ZZ= 156.0528 Eigenvalues: -56.6587 34.1779 166.7351 6 C Isotropic = 57.7379 Anisotropy = 162.5180 XX= 19.9500 YX= -34.1469 ZX= -28.0487 XY= -39.9822 YY= 2.1430 ZY= -42.3379 XZ= -32.8442 YZ= -46.1000 ZZ= 151.1205 Eigenvalues: -41.9493 49.0797 166.0832 7 C Isotropic = 22.9389 Anisotropy = 196.5503 XX= -78.9759 YX= 13.6768 ZX= -25.4623 XY= 13.7068 YY= 4.4592 ZY= -31.9908 XZ= -26.5662 YZ= -32.7771 ZZ= 143.3335 Eigenvalues: -83.1621 -1.9936 153.9725 8 C Isotropic = 56.8952 Anisotropy = 161.6847 XX= 35.9660 YX= 32.8750 ZX= -11.3159 XY= 40.0727 YY= -19.1678 ZY= -34.6541 XZ= -14.4796 YZ= -39.2604 ZZ= 153.8873 Eigenvalues: -41.3178 47.3184 164.6850 9 C Isotropic = 44.4270 Anisotropy = 194.0275 XX= -4.7208 YX= -31.5793 ZX= -33.2993 XY= -30.2886 YY= -19.2226 ZY= -44.0603 XZ= -40.4943 YZ= -50.5861 ZZ= 157.2243 Eigenvalues: -60.2972 19.7995 173.7786 10 H Isotropic = 23.9556 Anisotropy = 8.6575 XX= 27.1618 YX= -3.4998 ZX= -1.0713 XY= -3.5170 YY= 23.9430 ZY= 0.6596 XZ= -1.8055 YZ= 1.0801 ZZ= 20.7621 Eigenvalues: 20.4456 21.6940 29.7273 11 H Isotropic = 24.5418 Anisotropy = 6.8296 XX= 28.3242 YX= 2.0768 ZX= 1.2896 XY= 1.2577 YY= 23.7342 ZY= 0.7193 XZ= 0.9280 YZ= 0.9353 ZZ= 21.5671 Eigenvalues: 21.2409 23.2897 29.0949 12 N Isotropic = 192.1922 Anisotropy = 98.3586 XX= 250.6108 YX= -10.8603 ZX= -1.8059 XY= -20.5045 YY= 159.9747 ZY= -1.9069 XZ= 41.4440 YZ= -7.9004 ZZ= 165.9911 Eigenvalues: 156.8428 161.9692 257.7646 13 H Isotropic = 28.5598 Anisotropy = 11.3692 XX= 32.3866 YX= 6.5395 ZX= -0.0889 XY= 1.9421 YY= 31.3098 ZY= 0.4540 XZ= -2.3156 YZ= 0.8356 ZZ= 21.9829 Eigenvalues: 21.6894 27.8507 36.1393 14 H Isotropic = 28.5797 Anisotropy = 11.3589 XX= 30.7354 YX= -5.8427 ZX= -2.6163 XY= -0.6427 YY= 31.4304 ZY= 4.1048 XZ= -2.6018 YZ= 3.9937 ZZ= 23.5734 Eigenvalues: 21.6904 27.8965 36.1523 15 H Isotropic = 24.6417 Anisotropy = 6.6892 XX= 27.3769 YX= -3.0746 ZX= 0.0501 XY= -2.1215 YY= 25.1844 ZY= 0.4770 XZ= 0.0178 YZ= -0.1016 ZZ= 21.3640 Eigenvalues: 21.3487 23.4753 29.1012 16 H Isotropic = 24.3796 Anisotropy = 6.7894 XX= 27.6437 YX= 2.3084 ZX= 1.2142 XY= 1.8558 YY= 23.9189 ZY= 0.5594 XZ= 1.5281 YZ= 0.9391 ZZ= 21.5763 Eigenvalues: 21.2369 22.9961 28.9059 17 O Isotropic = -159.5298 Anisotropy = 683.9428 XX= -306.5114 YX= -63.8587 ZX= 80.7776 XY= -23.9119 YY= -211.5340 ZY= 379.8711 XZ= 46.1623 YZ= 340.2599 ZZ= 39.4561 Eigenvalues: -495.3407 -279.6807 296.4321 18 H Isotropic = 29.5915 Anisotropy = 6.5726 XX= 29.7428 YX= -2.2279 ZX= -0.7829 XY= -1.1657 YY= 32.5282 ZY= 1.8691 XZ= -1.2697 YZ= 2.0069 ZZ= 26.5037 Eigenvalues: 25.8582 28.9431 33.9733 19 H Isotropic = 29.5944 Anisotropy = 5.9920 XX= 29.9044 YX= -0.2647 ZX= 2.5777 XY= 0.4277 YY= 26.5603 ZY= -1.0414 XZ= 1.5089 YZ= -1.0151 ZZ= 32.3185 Eigenvalues: 26.3196 28.8746 33.5891 20 H Isotropic = 29.9175 Anisotropy = 7.9002 XX= 33.3797 YX= 4.1341 ZX= -2.5499 XY= 0.8538 YY= 29.2652 ZY= -1.8822 XZ= -0.6038 YZ= -1.8991 ZZ= 27.1077 Eigenvalues: 26.0074 28.5609 35.1843 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67409 -19.61372 -14.75089 -10.67556 -10.59423 Alpha occ. eigenvalues -- -10.58331 -10.54752 -10.54408 -10.54345 -10.53982 Alpha occ. eigenvalues -- -10.53937 -1.24043 -1.15103 -1.03185 -0.95104 Alpha occ. eigenvalues -- -0.86809 -0.85078 -0.81650 -0.72398 -0.70710 Alpha occ. eigenvalues -- -0.65101 -0.59973 -0.59351 -0.57733 -0.56925 Alpha occ. eigenvalues -- -0.55192 -0.51626 -0.50624 -0.49098 -0.48672 Alpha occ. eigenvalues -- -0.48432 -0.46707 -0.45486 -0.43689 -0.41988 Alpha occ. eigenvalues -- -0.39438 -0.36988 -0.35607 -0.31141 -0.25831 Alpha virt. eigenvalues -- 0.02192 0.03485 0.06035 0.06809 0.07393 Alpha virt. eigenvalues -- 0.09227 0.09494 0.12446 0.13587 0.14448 Alpha virt. eigenvalues -- 0.15116 0.16982 0.19420 0.20145 0.20703 Alpha virt. eigenvalues -- 0.22196 0.25483 0.26006 0.28646 0.29271 Alpha virt. eigenvalues -- 0.30132 0.31407 0.31997 0.32426 0.34097 Alpha virt. eigenvalues -- 0.34486 0.35547 0.35884 0.37521 0.38542 Alpha virt. eigenvalues -- 0.39447 0.41340 0.41996 0.42617 0.43203 Alpha virt. eigenvalues -- 0.43928 0.44687 0.45061 0.46149 0.46727 Alpha virt. eigenvalues -- 0.47996 0.48083 0.48756 0.48858 0.49829 Alpha virt. eigenvalues -- 0.50549 0.51201 0.51388 0.52610 0.53205 Alpha virt. eigenvalues -- 0.53658 0.54759 0.56228 0.57105 0.59144 Alpha virt. eigenvalues -- 0.59398 0.60905 0.62667 0.65178 0.66300 Alpha virt. eigenvalues -- 0.67623 0.67799 0.69690 0.70869 0.72289 Alpha virt. eigenvalues -- 0.72899 0.74499 0.76463 0.76994 0.78127 Alpha virt. eigenvalues -- 0.78440 0.80755 0.82080 0.82968 0.83649 Alpha virt. eigenvalues -- 0.84573 0.86024 0.86679 0.88681 0.90235 Alpha virt. eigenvalues -- 0.90958 0.92403 0.92755 0.93776 0.96041 Alpha virt. eigenvalues -- 0.97416 0.98694 1.00410 1.01730 1.03217 Alpha virt. eigenvalues -- 1.03699 1.05241 1.06365 1.07079 1.08939 Alpha virt. eigenvalues -- 1.09274 1.10388 1.11076 1.12527 1.13390 Alpha virt. eigenvalues -- 1.13817 1.14204 1.17377 1.17589 1.20141 Alpha virt. eigenvalues -- 1.22874 1.24151 1.25036 1.26524 1.28709 Alpha virt. eigenvalues -- 1.28834 1.29418 1.30297 1.31667 1.33425 Alpha virt. eigenvalues -- 1.34796 1.35491 1.35937 1.36671 1.37825 Alpha virt. eigenvalues -- 1.38187 1.39802 1.40992 1.41842 1.43406 Alpha virt. eigenvalues -- 1.46076 1.46970 1.51806 1.52310 1.52612 Alpha virt. eigenvalues -- 1.53937 1.55972 1.56660 1.57825 1.60724 Alpha virt. eigenvalues -- 1.65795 1.66711 1.68671 1.71092 1.72481 Alpha virt. eigenvalues -- 1.74027 1.75282 1.77811 1.78368 1.80711 Alpha virt. eigenvalues -- 1.81655 1.92326 1.94609 1.98380 2.00753 Alpha virt. eigenvalues -- 2.04220 2.06045 2.08001 2.08912 2.09293 Alpha virt. eigenvalues -- 2.11784 2.16228 2.16603 2.18229 2.22344 Alpha virt. eigenvalues -- 2.22831 2.25236 2.26443 2.27034 2.28579 Alpha virt. eigenvalues -- 2.31033 2.33567 2.35561 2.36677 2.40117 Alpha virt. eigenvalues -- 2.43318 2.44547 2.45644 2.45916 2.48613 Alpha virt. eigenvalues -- 2.49763 2.51792 2.52207 2.55090 2.55852 Alpha virt. eigenvalues -- 2.56409 2.57709 2.60201 2.61039 2.64560 Alpha virt. eigenvalues -- 2.65654 2.66643 2.68174 2.69869 2.70928 Alpha virt. eigenvalues -- 2.73239 2.73677 2.76369 2.76673 2.77172 Alpha virt. eigenvalues -- 2.79766 2.80518 2.81654 2.82502 2.82723 Alpha virt. eigenvalues -- 2.84690 2.85995 2.88619 2.91306 2.92575 Alpha virt. eigenvalues -- 2.95105 2.95524 2.96475 2.97801 2.98516 Alpha virt. eigenvalues -- 2.98879 3.00311 3.01029 3.02204 3.03354 Alpha virt. eigenvalues -- 3.03564 3.04688 3.05723 3.06937 3.07618 Alpha virt. eigenvalues -- 3.07967 3.09360 3.10200 3.10316 3.10632 Alpha virt. eigenvalues -- 3.12145 3.12572 3.15119 3.15548 3.16420 Alpha virt. eigenvalues -- 3.17631 3.19192 3.19982 3.21878 3.25571 Alpha virt. eigenvalues -- 3.25740 3.28043 3.28285 3.29675 3.30331 Alpha virt. eigenvalues -- 3.31109 3.32081 3.33322 3.34652 3.35426 Alpha virt. eigenvalues -- 3.36116 3.36986 3.38514 3.39634 3.41261 Alpha virt. eigenvalues -- 3.41433 3.42112 3.42483 3.43226 3.45505 Alpha virt. eigenvalues -- 3.47046 3.50348 3.50867 3.52877 3.53142 Alpha virt. eigenvalues -- 3.55480 3.57448 3.58191 3.60561 3.63210 Alpha virt. eigenvalues -- 3.67047 3.67274 3.67724 3.69017 3.71256 Alpha virt. eigenvalues -- 3.73111 3.74107 3.74697 3.75235 3.76794 Alpha virt. eigenvalues -- 3.77200 3.77598 3.78626 3.80121 3.82375 Alpha virt. eigenvalues -- 3.82551 3.84000 3.85001 3.85582 3.86405 Alpha virt. eigenvalues -- 3.87865 3.90248 3.93858 3.94155 3.94526 Alpha virt. eigenvalues -- 3.95609 3.97772 3.97906 3.98339 4.00337 Alpha virt. eigenvalues -- 4.01717 4.02524 4.05361 4.06063 4.07970 Alpha virt. eigenvalues -- 4.09327 4.11041 4.12955 4.14190 4.15498 Alpha virt. eigenvalues -- 4.17494 4.18707 4.20906 4.21781 4.23412 Alpha virt. eigenvalues -- 4.23675 4.24207 4.26520 4.28141 4.29935 Alpha virt. eigenvalues -- 4.31491 4.32274 4.32716 4.34377 4.36346 Alpha virt. eigenvalues -- 4.36887 4.40478 4.42167 4.43669 4.45397 Alpha virt. eigenvalues -- 4.47274 4.51811 4.53499 4.63172 4.63797 Alpha virt. eigenvalues -- 4.66017 4.66607 4.68592 4.71915 4.73219 Alpha virt. eigenvalues -- 4.74573 4.75004 4.78627 4.82817 4.84884 Alpha virt. eigenvalues -- 4.86379 4.89124 4.90876 4.93838 4.95263 Alpha virt. eigenvalues -- 4.99411 5.01061 5.02046 5.02885 5.04840 Alpha virt. eigenvalues -- 5.09862 5.11471 5.12988 5.13654 5.14673 Alpha virt. eigenvalues -- 5.17099 5.19454 5.20338 5.22077 5.27583 Alpha virt. eigenvalues -- 5.28177 5.31440 5.33895 5.35318 5.40003 Alpha virt. eigenvalues -- 5.41999 5.47979 5.48719 5.52623 5.55107 Alpha virt. eigenvalues -- 5.58161 5.60534 5.66562 5.68482 5.71722 Alpha virt. eigenvalues -- 5.72519 5.75709 5.76268 5.84389 5.86641 Alpha virt. eigenvalues -- 5.95321 5.97118 6.02784 6.06898 6.11936 Alpha virt. eigenvalues -- 6.15364 6.22590 6.25515 6.30374 6.33446 Alpha virt. eigenvalues -- 6.36919 6.41274 6.45637 6.52864 6.65330 Alpha virt. eigenvalues -- 6.67901 6.71313 6.82421 6.85317 6.90993 Alpha virt. eigenvalues -- 6.98844 7.04583 7.12289 7.30120 7.39929 Alpha virt. eigenvalues -- 8.52754 9.35561 11.66170 12.21020 12.77090 Alpha virt. eigenvalues -- 12.84195 13.37528 13.46488 13.54557 13.76840 Alpha virt. eigenvalues -- 15.54035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993207 0.335516 -0.074027 -0.000320 -0.000478 0.000062 2 C 0.335516 4.426939 0.346508 -0.058446 -0.004315 0.000397 3 O -0.074027 0.346508 7.845539 0.307504 -0.046903 0.008642 4 C -0.000320 -0.058446 0.307504 4.949519 0.454873 -0.068546 5 C -0.000478 -0.004315 -0.046903 0.454873 4.963881 0.468843 6 C 0.000062 0.000397 0.008642 -0.068546 0.468843 5.046438 7 C -0.000014 -0.000053 -0.000653 -0.046489 -0.052974 0.448522 8 C -0.000057 0.000824 0.008768 -0.031950 -0.041672 -0.033980 9 C 0.000652 -0.001777 -0.056164 0.435881 -0.023897 -0.027697 10 H -0.000159 0.002917 -0.005616 -0.053818 0.007884 -0.001231 11 H 0.000000 -0.000018 -0.000100 0.005394 0.000053 0.005022 12 N 0.000000 0.000000 0.000000 0.001507 0.001970 -0.069807 13 H 0.000000 0.000000 0.000000 0.000063 0.000593 -0.004544 14 H 0.000000 0.000000 0.000000 0.000130 -0.000766 0.004719 15 H -0.000001 0.000004 -0.000134 0.007757 -0.031807 0.421230 16 H -0.000089 -0.001093 0.004415 -0.074570 0.431809 -0.042647 17 O -0.076454 0.754934 -0.095655 -0.010391 0.000027 0.000265 18 H 0.380920 -0.023352 0.001544 0.000089 0.000054 -0.000005 19 H 0.378960 -0.029272 0.004373 0.000639 0.000060 -0.000005 20 H 0.402298 -0.046732 0.004927 0.000139 0.000067 -0.000003 7 8 9 10 11 12 1 C -0.000014 -0.000057 0.000652 -0.000159 0.000000 0.000000 2 C -0.000053 0.000824 -0.001777 0.002917 -0.000018 0.000000 3 O -0.000653 0.008768 -0.056164 -0.005616 -0.000100 0.000000 4 C -0.046489 -0.031950 0.435881 -0.053818 0.005394 0.001507 5 C -0.052974 -0.041672 -0.023897 0.007884 0.000053 0.001970 6 C 0.448522 -0.033980 -0.027697 -0.001231 0.005022 -0.069807 7 C 4.886007 0.447763 -0.055506 0.007679 -0.064333 0.349953 8 C 0.447763 5.048442 0.444942 -0.042217 0.419853 -0.071356 9 C -0.055506 0.444942 5.002568 0.423001 -0.026283 0.002195 10 H 0.007679 -0.042217 0.423001 0.543793 -0.009095 -0.000134 11 H -0.064333 0.419853 -0.026283 -0.009095 0.577462 -0.005709 12 N 0.349953 -0.071356 0.002195 -0.000134 -0.005709 6.440446 13 H -0.044002 0.004566 -0.000755 0.000025 -0.000277 0.388629 14 H -0.044053 -0.004305 0.000503 -0.000038 0.002920 0.388999 15 H -0.064580 0.006668 -0.001504 0.000035 -0.000361 -0.005720 16 H 0.009475 -0.002827 0.011165 -0.000180 0.000068 -0.000179 17 O -0.000139 -0.001342 0.001124 0.002846 -0.000048 0.000000 18 H 0.000001 -0.000006 0.000022 0.000048 0.000000 0.000000 19 H -0.000001 0.000016 -0.000106 -0.000159 0.000000 0.000000 20 H 0.000001 -0.000012 -0.000013 0.000091 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000001 -0.000089 -0.076454 0.380920 2 C 0.000000 0.000000 0.000004 -0.001093 0.754934 -0.023352 3 O 0.000000 0.000000 -0.000134 0.004415 -0.095655 0.001544 4 C 0.000063 0.000130 0.007757 -0.074570 -0.010391 0.000089 5 C 0.000593 -0.000766 -0.031807 0.431809 0.000027 0.000054 6 C -0.004544 0.004719 0.421230 -0.042647 0.000265 -0.000005 7 C -0.044002 -0.044053 -0.064580 0.009475 -0.000139 0.000001 8 C 0.004566 -0.004305 0.006668 -0.002827 -0.001342 -0.000006 9 C -0.000755 0.000503 -0.001504 0.011165 0.001124 0.000022 10 H 0.000025 -0.000038 0.000035 -0.000180 0.002846 0.000048 11 H -0.000277 0.002920 -0.000361 0.000068 -0.000048 0.000000 12 N 0.388629 0.388999 -0.005720 -0.000179 0.000000 0.000000 13 H 0.517219 -0.047081 0.002871 -0.000039 0.000000 0.000000 14 H -0.047081 0.515894 -0.000306 0.000023 0.000000 0.000000 15 H 0.002871 -0.000306 0.580013 -0.010334 0.000000 0.000000 16 H -0.000039 0.000023 -0.010334 0.560798 -0.000005 0.000121 17 O 0.000000 0.000000 0.000000 -0.000005 7.726351 0.000640 18 H 0.000000 0.000000 0.000000 0.000121 0.000640 0.568724 19 H 0.000000 0.000000 0.000000 -0.000007 0.001378 -0.033805 20 H 0.000000 0.000000 0.000000 0.000023 0.006060 -0.024879 19 20 1 C 0.378960 0.402298 2 C -0.029272 -0.046732 3 O 0.004373 0.004927 4 C 0.000639 0.000139 5 C 0.000060 0.000067 6 C -0.000005 -0.000003 7 C -0.000001 0.000001 8 C 0.000016 -0.000012 9 C -0.000106 -0.000013 10 H -0.000159 0.000091 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000007 0.000023 17 O 0.001378 0.006060 18 H -0.033805 -0.024879 19 H 0.575689 -0.025800 20 H -0.025800 0.552509 Mulliken charges: 1 1 C -0.340014 2 C 0.297020 3 O -0.252966 4 C 0.181037 5 C -0.127301 6 C -0.155674 7 C 0.223397 8 C -0.152118 9 C -0.128350 10 H 0.124328 11 H 0.095452 12 N -0.420793 13 H 0.182732 14 H 0.183360 15 H 0.096167 16 H 0.114072 17 O -0.309591 18 H 0.129882 19 H 0.128039 20 H 0.131322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049229 2 C 0.297020 3 O -0.252966 4 C 0.181037 5 C -0.013229 6 C -0.059506 7 C 0.223397 8 C -0.056666 9 C -0.004022 12 N -0.054700 17 O -0.309591 Electronic spatial extent (au): = 2133.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2143 Y= 1.3832 Z= -1.8615 Tot= 2.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9249 YY= -60.8696 ZZ= -69.3126 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7774 YY= -2.1672 ZZ= -10.6102 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2710 YYY= 0.9578 ZZZ= -0.4513 XYY= 12.2790 XXY= 11.2544 XXZ= -21.4116 XZZ= -9.5701 YZZ= 0.7337 YYZ= -1.8798 XYZ= -0.4068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1854.9507 YYYY= -357.3360 ZZZZ= -134.1833 XXXY= -9.4602 XXXZ= -56.2355 YYYX= -12.4429 YYYZ= 11.9111 ZZZX= 0.6609 ZZZY= -3.4426 XXYY= -413.2447 XXZZ= -432.5448 YYZZ= -91.4053 XXYZ= 33.7437 YYXZ= 1.4846 ZZXY= -2.7265 N-N= 5.797669282369D+02 E-N=-2.362015499768D+03 KE= 5.126279791154D+02 1\1\GINC-COMPUTE-0-15\SP\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\6. Ester product (C8H9O2 N)\\0,1\C\C,1,1.500541\O,2,1.356727,1,109.96893\C,3,1.3929893,2,119.65 811,1,177.89587,0\C,4,1.3820922,3,117.09383,2,-130.08115,0\C,5,1.38446 58,4,119.99973,3,-176.26726,0\C,6,1.3941584,5,120.56393,4,-0.1492584,0 \C,7,1.3955133,6,118.50218,5,0.0972834,0\C,4,1.384488,5,120.41899,6,-0 .0371402,0\H,9,1.0795188,4,120.14112,5,179.62318,0\H,8,1.0827269,9,119 .55635,4,179.29655,0\N,7,1.3954283,8,120.64259,9,177.31224,0\H,12,1.00 72944,7,114.56101,8,156.62955,0\H,12,1.0073792,7,114.52423,8,25.92425, 0\H,6,1.0825371,7,119.61771,8,179.75344,0\H,5,1.0813202,4,119.12482,9, 179.44446,0\O,2,1.194903,3,124.22729,4,-1.7614634,0\H,1,1.0893675,2,10 9.18974,3,-64.946567,0\H,1,1.0883672,2,109.89492,3,52.854496,0\H,1,1.0 844233,2,109.33786,3,174.56752,0\\Version=EM64L-G09RevD.01\State=1-A\H F=-515.4634002\RMSD=7.724e-09\Dipole=0.9970391,-0.2402855,0.0945215\Qu adrupole=-6.2978467,-1.8706532,8.1685,3.1292469,5.1230384,-2.9581286\P G=C01 [X(C8H9N1O2)]\\@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 1 hours 12 minutes 36.9 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 18:30:15 2016.