Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567452/Gau-18039.inp" -scrdir="/scratch/webmo-5066/567452/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18040. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB -------------------------------------- #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; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 1 B8 2 A7 3 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 O 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4201 B2 1.36511 B3 1.36432 B4 1.40623 B5 1.38648 B6 1.39754 B7 1.39366 B8 1.42632 B9 1.07945 B10 1.0828 B11 1.47504 B12 1.20331 B13 1.10663 B14 1.08039 B15 1.09281 B16 1.08765 A1 106.16908 A2 128.84637 A3 116.37266 A4 121.52605 A5 121.46941 A6 122.00074 A7 107.35731 A8 121.34067 A9 119.51645 A10 119.14617 A11 124.49768 A12 114.69802 A13 123.24175 A14 109.70162 A15 109.63301 D1 -173.26295 D2 -178.49412 D3 0.18773 D4 -0.05158 D5 -0.13491 D6 -12.8707 D7 -179.73302 D8 179.74379 D9 179.9616 D10 -179.83896 D11 0.20245 D12 179.6676 D13 105.66133 D14 -131.53227 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420099 3 6 0 1.311114 0.000000 1.800246 4 6 0 1.839158 -0.124654 3.052045 5 6 0 3.240398 -0.056174 3.148590 6 6 0 4.035911 0.132027 2.028737 7 6 0 3.480690 0.261151 0.752741 8 6 0 2.112803 0.188016 0.675866 9 8 0 1.327161 0.303246 -0.425512 10 1 0 4.085331 0.411446 -0.128756 11 1 0 5.110958 0.177508 2.149838 12 6 0 3.880743 -0.187067 4.470927 13 8 0 3.285189 -0.355360 5.502894 14 1 0 4.985155 -0.118075 4.458730 15 1 0 1.236613 -0.265727 3.937645 16 1 0 -0.277736 -0.990642 -0.368410 17 1 0 -0.679231 0.766860 -0.365443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420099 0.000000 3 C 2.227084 1.365112 0.000000 4 C 3.565533 2.461969 1.364321 0.000000 5 C 4.518512 3.673011 2.354426 1.406230 0.000000 6 C 4.519047 4.083681 2.737546 2.436959 1.386482 7 C 3.570717 3.553698 2.423329 2.851363 2.428688 8 C 2.226226 2.247925 1.393659 2.412234 2.728637 9 O 1.426316 2.293381 2.246378 3.540995 4.069873 10 H 4.108016 4.388413 3.403912 3.930674 3.416662 11 H 5.547540 5.165841 3.820018 3.407338 2.133333 12 C 5.923204 4.939910 3.710866 2.487004 1.475042 13 O 6.418769 5.252425 4.211040 2.854976 2.373661 14 H 6.689244 5.839434 4.536524 3.446171 2.182768 15 H 4.135803 2.817421 2.155142 1.080393 2.163717 16 H 1.092811 2.063316 2.865115 4.114692 5.061599 17 H 1.087648 2.058541 3.039697 4.337777 5.328161 6 7 8 9 10 6 C 0.000000 7 C 1.397537 0.000000 8 C 2.351965 1.371996 0.000000 9 O 3.659233 2.455145 1.357772 0.000000 10 H 2.176073 1.079452 2.142010 2.776198 0.000000 11 H 1.082801 2.148639 3.340903 4.578794 2.509706 12 C 2.467831 3.766410 4.203425 5.544033 4.642969 13 O 3.587603 4.793982 4.996994 6.278028 5.739660 14 H 2.620778 4.017658 4.759638 6.116719 4.704795 15 H 3.411482 3.931551 3.407755 4.401031 5.010926 16 H 5.061053 4.117005 2.862590 2.062305 4.589078 17 H 5.326132 4.337167 3.035595 2.060135 4.783659 11 12 13 14 15 11 H 0.000000 12 C 2.652131 0.000000 13 O 3.854915 1.203313 0.000000 14 H 2.331132 1.106632 2.009096 0.000000 15 H 4.289902 2.698518 2.579671 3.787466 0.000000 16 H 6.061696 6.431008 6.897118 7.194489 4.621782 17 H 6.340367 6.715193 7.170313 7.492731 4.822164 16 17 16 H 0.000000 17 H 1.802782 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894742 -0.683255 0.102500 2 8 0 1.725988 -1.471057 -0.070887 3 6 0 0.672721 -0.603853 -0.024868 4 6 0 -0.663354 -0.879923 -0.017071 5 6 0 -1.529912 0.227412 0.002132 6 6 0 -1.045966 1.526676 0.008623 7 6 0 0.325644 1.794389 -0.002561 8 6 0 1.156894 0.702976 -0.017206 9 8 0 2.514062 0.682588 -0.052200 10 1 0 0.718886 2.799663 -0.001102 11 1 0 -1.749938 2.349249 0.024601 12 6 0 -2.987840 0.003761 0.015411 13 8 0 -3.511155 -1.079799 0.014039 14 1 0 -3.597249 0.927413 0.026458 15 1 0 -1.060591 -1.884578 -0.028013 16 1 0 3.294076 -0.833035 1.108648 17 1 0 3.626073 -0.941668 -0.659967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8983172 0.7577272 0.6034799 Standard basis: CC-pVTZ (5D, 7F) There are 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1556089078 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= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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) = -534.095516751 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 414 NBasis= 414 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 414 NOA= 39 NOB= 39 NVA= 375 NVB= 375 **** Warning!!: The largest alpha MO coefficient is 0.30268189D+02 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= 4.87D-13 3.33D-08 XBig12= 1.33D+01 9.47D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.87D-13 3.33D-08 XBig12= 1.02D-01 1.51D-01. 3 vectors produced by pass 2 Test12= 4.87D-13 3.33D-08 XBig12= 1.68D-03 1.85D-02. 3 vectors produced by pass 3 Test12= 4.87D-13 3.33D-08 XBig12= 1.89D-05 1.52D-03. 3 vectors produced by pass 4 Test12= 4.87D-13 3.33D-08 XBig12= 2.23D-07 1.28D-04. 3 vectors produced by pass 5 Test12= 4.87D-13 3.33D-08 XBig12= 2.89D-09 1.21D-05. 3 vectors produced by pass 6 Test12= 4.87D-13 3.33D-08 XBig12= 2.87D-11 1.24D-06. 3 vectors produced by pass 7 Test12= 4.87D-13 3.33D-08 XBig12= 3.03D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 8.63D-17 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 81.3411 Anisotropy = 53.0098 XX= 82.7203 YX= 11.9058 ZX= 1.2433 XY= 10.9595 YY= 112.8322 ZY= 0.1399 XZ= 15.0637 YZ= -5.5990 ZZ= 48.4708 Eigenvalues: 46.2075 81.1349 116.6810 2 O Isotropic = 207.1772 Anisotropy = 147.9889 XX= 179.9580 YX= -89.4760 ZX= -1.0274 XY= -57.6538 YY= 260.6932 ZY= -9.9637 XZ= -2.1524 YZ= 40.8915 ZZ= 180.8803 Eigenvalues: 135.4554 180.2397 305.8364 3 C Isotropic = 20.5263 Anisotropy = 118.2977 XX= -7.4338 YX= 34.3742 ZX= 1.7447 XY= 51.8557 YY= -30.2234 ZY= -2.6670 XZ= 6.3935 YZ= -1.0027 ZZ= 99.2361 Eigenvalues: -63.5191 25.7066 99.3914 4 C Isotropic = 64.9987 Anisotropy = 181.5634 XX= 32.6156 YX= 3.3710 ZX= 1.0284 XY= -7.2713 YY= -23.6125 ZY= -2.6985 XZ= 1.0645 YZ= -3.1211 ZZ= 185.9931 Eigenvalues: -23.7194 32.6745 186.0410 5 C Isotropic = 35.7626 Anisotropy = 191.8907 XX= -52.1653 YX= -5.8991 ZX= 2.5622 XY= -9.9940 YY= -4.1711 ZY= -1.4357 XZ= -1.4864 YZ= -5.0794 ZZ= 163.6243 Eigenvalues: -53.4468 -2.9551 163.6897 6 C Isotropic = 38.2171 Anisotropy = 204.6352 XX= -28.8078 YX= 44.9532 ZX= 2.9086 XY= 34.4002 YY= -31.1604 ZY= -2.2448 XZ= 1.1833 YZ= 2.1008 ZZ= 174.6195 Eigenvalues: -69.6871 9.6979 174.6406 7 C Isotropic = 64.1166 Anisotropy = 170.8598 XX= 25.9126 YX= -32.5789 ZX= 1.1255 XY= -18.6783 YY= -11.5703 ZY= -0.7173 XZ= 1.3133 YZ= -0.9618 ZZ= 178.0074 Eigenvalues: -24.5791 38.9058 178.0231 8 C Isotropic = 15.7698 Anisotropy = 129.0894 XX= -71.1330 YX= -6.1845 ZX= 1.9427 XY= -23.6306 YY= 16.7781 ZY= -0.0737 XZ= 4.8615 YZ= -5.0703 ZZ= 101.6645 Eigenvalues: -73.6415 19.1216 101.8294 9 O Isotropic = 195.8446 Anisotropy = 142.3218 XX= 269.9545 YX= 70.2120 ZX= 6.8417 XY= 37.2007 YY= 137.9972 ZY= 8.8650 XZ= -28.7524 YZ= -28.6580 ZZ= 179.5821 Eigenvalues: 118.3702 178.4378 290.7258 10 H Isotropic = 24.3656 Anisotropy = 5.2520 XX= 26.6733 YX= -1.8572 ZX= -0.1112 XY= -1.6478 YY= 25.2925 ZY= 0.0650 XZ= -0.0082 YZ= -0.0558 ZZ= 21.1309 Eigenvalues: 21.1302 24.0996 27.8669 11 H Isotropic = 23.7267 Anisotropy = 4.7172 XX= 25.6415 YX= 2.2040 ZX= -0.0327 XY= 1.4684 YY= 24.1307 ZY= -0.0070 XZ= -0.1216 YZ= 0.2073 ZZ= 21.4081 Eigenvalues: 21.3975 22.9112 26.8716 12 C Isotropic = -23.2284 Anisotropy = 160.5611 XX= -95.1651 YX= 37.1022 ZX= 1.9298 XY= 42.4364 YY= -58.3093 ZY= -1.1346 XZ= 2.0868 YZ= -0.3057 ZZ= 83.7893 Eigenvalues: -120.5897 -32.9078 83.8124 13 O Isotropic = -395.6702 Anisotropy = 1171.0765 XX= -638.8063 YX= -305.8026 ZX= 7.8744 XY= -216.3457 YY= -933.1375 ZY= -5.3381 XZ= 12.1673 YZ= 1.4523 ZZ= 384.9333 Eigenvalues: -1085.6752 -486.3828 385.0475 14 H Isotropic = 21.2463 Anisotropy = 3.8753 XX= 23.5636 YX= 2.7312 ZX= -0.0407 XY= -1.0188 YY= 21.0741 ZY= 0.0329 XZ= -0.0416 YZ= 0.0460 ZZ= 19.1011 Eigenvalues: 19.0995 20.8095 23.8298 15 H Isotropic = 23.5872 Anisotropy = 6.4619 XX= 27.8932 YX= 0.4021 ZX= -0.1211 XY= -0.2254 YY= 23.1101 ZY= 0.0454 XZ= 0.0121 YZ= 0.0442 ZZ= 19.7584 Eigenvalues: 19.7574 23.1091 27.8952 16 H Isotropic = 25.9100 Anisotropy = 7.2846 XX= 26.3792 YX= -0.0089 ZX= 3.4484 XY= -0.0767 YY= 26.3497 ZY= -1.2016 XZ= 6.0077 YZ= -2.1463 ZZ= 25.0013 Eigenvalues: 20.6377 26.3260 30.7664 17 H Isotropic = 25.6519 Anisotropy = 6.0100 XX= 28.5214 YX= -0.8439 ZX= -2.2566 XY= -0.8438 YY= 26.2409 ZY= 0.8727 XZ= -2.4805 YZ= 0.9291 ZZ= 22.1933 Eigenvalues: 21.3323 25.9647 29.6586 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68821 -19.68347 -19.62176 -10.67392 -10.62814 Alpha occ. eigenvalues -- -10.62631 -10.62013 -10.56683 -10.56480 -10.56238 Alpha occ. eigenvalues -- -10.56013 -1.27699 -1.17966 -1.17381 -0.99025 Alpha occ. eigenvalues -- -0.88929 -0.87324 -0.79876 -0.74442 -0.73060 Alpha occ. eigenvalues -- -0.67938 -0.62688 -0.62472 -0.61418 -0.58054 Alpha occ. eigenvalues -- -0.53937 -0.53161 -0.52214 -0.49673 -0.49439 Alpha occ. eigenvalues -- -0.48739 -0.47483 -0.46841 -0.46355 -0.42950 Alpha occ. eigenvalues -- -0.39871 -0.33461 -0.32260 -0.28387 Alpha virt. eigenvalues -- -0.02770 0.01415 0.07339 0.07725 0.08234 Alpha virt. eigenvalues -- 0.10149 0.11649 0.12194 0.12306 0.13672 Alpha virt. eigenvalues -- 0.15792 0.19584 0.19861 0.21973 0.23243 Alpha virt. eigenvalues -- 0.25987 0.27021 0.28670 0.30592 0.31265 Alpha virt. eigenvalues -- 0.32176 0.33142 0.34461 0.34831 0.35550 Alpha virt. eigenvalues -- 0.36696 0.38133 0.38472 0.39117 0.40458 Alpha virt. eigenvalues -- 0.41835 0.42349 0.43466 0.43865 0.44243 Alpha virt. eigenvalues -- 0.44624 0.46003 0.46394 0.47116 0.48565 Alpha virt. eigenvalues -- 0.48815 0.49690 0.51332 0.52683 0.52794 Alpha virt. eigenvalues -- 0.54926 0.55893 0.57085 0.58514 0.60161 Alpha virt. eigenvalues -- 0.61036 0.62489 0.64018 0.65669 0.66674 Alpha virt. eigenvalues -- 0.67036 0.67546 0.71046 0.71482 0.73718 Alpha virt. eigenvalues -- 0.74851 0.75543 0.77641 0.79317 0.79897 Alpha virt. eigenvalues -- 0.80880 0.82783 0.83439 0.84295 0.86340 Alpha virt. eigenvalues -- 0.86868 0.89086 0.90147 0.90390 0.91445 Alpha virt. eigenvalues -- 0.92293 0.93672 0.95209 0.97118 0.98549 Alpha virt. eigenvalues -- 1.00270 1.00803 1.02612 1.04777 1.05488 Alpha virt. eigenvalues -- 1.07621 1.09260 1.09354 1.10936 1.11345 Alpha virt. eigenvalues -- 1.14042 1.16115 1.16671 1.17223 1.19291 Alpha virt. eigenvalues -- 1.20296 1.23261 1.25474 1.27134 1.27654 Alpha virt. eigenvalues -- 1.28560 1.30051 1.31208 1.31477 1.32488 Alpha virt. eigenvalues -- 1.34904 1.35736 1.36747 1.39384 1.41346 Alpha virt. eigenvalues -- 1.42098 1.43175 1.44886 1.48461 1.50001 Alpha virt. eigenvalues -- 1.50671 1.52774 1.57059 1.58770 1.60462 Alpha virt. eigenvalues -- 1.64239 1.69899 1.73846 1.75700 1.77234 Alpha virt. eigenvalues -- 1.78042 1.79740 1.83667 1.87213 1.92515 Alpha virt. eigenvalues -- 1.93192 1.94567 1.97200 1.98991 1.99202 Alpha virt. eigenvalues -- 2.04194 2.05469 2.05878 2.09186 2.12393 Alpha virt. eigenvalues -- 2.14342 2.16148 2.18594 2.20702 2.21596 Alpha virt. eigenvalues -- 2.22799 2.26551 2.27256 2.28761 2.29107 Alpha virt. eigenvalues -- 2.31279 2.31667 2.32365 2.36632 2.39784 Alpha virt. eigenvalues -- 2.40549 2.42311 2.44595 2.45015 2.46605 Alpha virt. eigenvalues -- 2.48556 2.52632 2.53298 2.54858 2.56462 Alpha virt. eigenvalues -- 2.57068 2.59435 2.65047 2.65667 2.67061 Alpha virt. eigenvalues -- 2.67444 2.69267 2.70028 2.71168 2.71457 Alpha virt. eigenvalues -- 2.74352 2.76082 2.78833 2.79185 2.80268 Alpha virt. eigenvalues -- 2.81737 2.84771 2.86494 2.86676 2.88185 Alpha virt. eigenvalues -- 2.88956 2.90125 2.93459 2.94114 2.94743 Alpha virt. eigenvalues -- 2.94951 2.97138 2.98823 2.99832 3.00761 Alpha virt. eigenvalues -- 3.00791 3.02340 3.03820 3.04889 3.05765 Alpha virt. eigenvalues -- 3.07178 3.08225 3.08726 3.09987 3.10674 Alpha virt. eigenvalues -- 3.12226 3.12896 3.15096 3.16618 3.17715 Alpha virt. eigenvalues -- 3.18295 3.20143 3.20792 3.21177 3.23307 Alpha virt. eigenvalues -- 3.25378 3.25915 3.26857 3.27653 3.30209 Alpha virt. eigenvalues -- 3.32032 3.33085 3.35106 3.37854 3.38614 Alpha virt. eigenvalues -- 3.39446 3.40463 3.40901 3.43136 3.43393 Alpha virt. eigenvalues -- 3.44684 3.46103 3.47215 3.49985 3.51482 Alpha virt. eigenvalues -- 3.52138 3.53008 3.54249 3.54961 3.61514 Alpha virt. eigenvalues -- 3.62733 3.65069 3.65104 3.66245 3.67270 Alpha virt. eigenvalues -- 3.68330 3.69238 3.70497 3.72177 3.74219 Alpha virt. eigenvalues -- 3.76813 3.78993 3.82028 3.82653 3.85300 Alpha virt. eigenvalues -- 3.86188 3.86673 3.87951 3.89108 3.91646 Alpha virt. eigenvalues -- 3.96311 3.97641 3.97714 3.99605 4.01131 Alpha virt. eigenvalues -- 4.03497 4.04839 4.07142 4.09920 4.11750 Alpha virt. eigenvalues -- 4.12428 4.14251 4.16407 4.17866 4.18147 Alpha virt. eigenvalues -- 4.18738 4.20906 4.22722 4.23792 4.26037 Alpha virt. eigenvalues -- 4.28476 4.30690 4.32261 4.34657 4.35612 Alpha virt. eigenvalues -- 4.37682 4.41279 4.42679 4.44950 4.49662 Alpha virt. eigenvalues -- 4.50644 4.55465 4.58455 4.64556 4.67422 Alpha virt. eigenvalues -- 4.68694 4.69383 4.70668 4.73538 4.75929 Alpha virt. eigenvalues -- 4.79255 4.80985 4.82949 4.87507 4.88983 Alpha virt. eigenvalues -- 4.91002 4.94503 4.95771 4.97580 5.03292 Alpha virt. eigenvalues -- 5.05561 5.09664 5.11070 5.11793 5.15337 Alpha virt. eigenvalues -- 5.21504 5.25259 5.25801 5.34126 5.34784 Alpha virt. eigenvalues -- 5.38156 5.38694 5.46265 5.53631 5.55295 Alpha virt. eigenvalues -- 5.59585 5.64108 5.66999 5.67834 5.70523 Alpha virt. eigenvalues -- 5.72541 5.74091 5.78629 5.81125 5.85968 Alpha virt. eigenvalues -- 5.90804 5.91948 6.01921 6.09628 6.10081 Alpha virt. eigenvalues -- 6.15013 6.17583 6.21280 6.23006 6.33396 Alpha virt. eigenvalues -- 6.38201 6.39420 6.48758 6.53124 6.67141 Alpha virt. eigenvalues -- 6.71801 6.74131 6.78692 6.82743 6.82843 Alpha virt. eigenvalues -- 6.87291 6.98043 7.00437 7.04754 7.12197 Alpha virt. eigenvalues -- 7.13812 7.18544 7.25761 7.47831 8.40359 Alpha virt. eigenvalues -- 11.06102 11.15429 11.64105 11.86119 12.45356 Alpha virt. eigenvalues -- 12.80269 13.03476 13.61007 13.84643 15.45609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536332 0.334739 -0.064349 0.006575 -0.000854 -0.000755 2 O 0.334739 7.798765 0.388880 -0.042251 0.002795 -0.000336 3 C -0.064349 0.388880 5.113381 0.363172 -0.087539 -0.045896 4 C 0.006575 -0.042251 0.363172 5.203850 0.254646 -0.074247 5 C -0.000854 0.002795 -0.087539 0.254646 5.943686 0.465901 6 C -0.000755 -0.000336 -0.045896 -0.074247 0.465901 4.975571 7 C 0.005050 0.009078 0.006977 -0.029161 -0.050691 0.460025 8 C -0.064102 -0.114262 0.289489 -0.001294 -0.052269 -0.039346 9 O 0.326567 -0.037870 -0.119938 0.011820 -0.001637 0.004308 10 H -0.000495 -0.000034 0.010380 -0.003033 0.007094 -0.042765 11 H 0.000017 0.000007 -0.001667 0.007360 -0.070291 0.426058 12 C -0.000007 -0.000078 0.017187 0.002760 0.023676 -0.028465 13 O -0.000001 -0.000001 0.005607 0.030989 -0.184410 0.003914 14 H -0.000002 0.000003 0.001151 0.023249 -0.197496 -0.005906 15 H -0.000522 0.001233 -0.029329 0.401953 -0.066866 0.005498 16 H 0.394564 -0.052618 0.005796 0.002214 -0.000104 -0.000158 17 H 0.405368 -0.033926 0.001979 -0.000663 0.000025 0.000068 7 8 9 10 11 12 1 C 0.005050 -0.064102 0.326567 -0.000495 0.000017 -0.000007 2 O 0.009078 -0.114262 -0.037870 -0.000034 0.000007 -0.000078 3 C 0.006977 0.289489 -0.119938 0.010380 -0.001667 0.017187 4 C -0.029161 -0.001294 0.011820 -0.003033 0.007360 0.002760 5 C -0.050691 -0.052269 -0.001637 0.007094 -0.070291 0.023676 6 C 0.460025 -0.039346 0.004308 -0.042765 0.426058 -0.028465 7 C 5.043457 0.393240 -0.046525 0.423533 -0.038855 0.002708 8 C 0.393240 5.046684 0.404088 -0.053465 0.008506 -0.002151 9 O -0.046525 0.404088 7.793644 0.001482 -0.000095 -0.000013 10 H 0.423533 -0.053465 0.001482 0.538930 -0.007784 0.000049 11 H -0.038855 0.008506 -0.000095 -0.007784 0.551622 0.001357 12 C 0.002708 -0.002151 -0.000013 0.000049 0.001357 4.607740 13 O -0.000462 0.000085 0.000000 0.000001 0.000101 0.748279 14 H 0.000113 -0.000339 0.000000 -0.000001 0.005959 0.501558 15 H -0.001648 0.010966 0.000015 0.000035 -0.000079 0.001482 16 H 0.002042 0.005612 -0.051936 0.000053 -0.000001 0.000001 17 H -0.000735 0.001420 -0.032601 -0.000031 0.000000 -0.000002 13 14 15 16 17 1 C -0.000001 -0.000002 -0.000522 0.394564 0.405368 2 O -0.000001 0.000003 0.001233 -0.052618 -0.033926 3 C 0.005607 0.001151 -0.029329 0.005796 0.001979 4 C 0.030989 0.023249 0.401953 0.002214 -0.000663 5 C -0.184410 -0.197496 -0.066866 -0.000104 0.000025 6 C 0.003914 -0.005906 0.005498 -0.000158 0.000068 7 C -0.000462 0.000113 -0.001648 0.002042 -0.000735 8 C 0.000085 -0.000339 0.010966 0.005612 0.001420 9 O 0.000000 0.000000 0.000015 -0.051936 -0.032601 10 H 0.000001 -0.000001 0.000035 0.000053 -0.000031 11 H 0.000101 0.005959 -0.000079 -0.000001 0.000000 12 C 0.748279 0.501558 0.001482 0.000001 -0.000002 13 O 7.755165 -0.073084 0.016151 0.000000 0.000000 14 H -0.073084 0.672094 0.001820 0.000000 0.000000 15 H 0.016151 0.001820 0.505775 0.000042 -0.000019 16 H 0.000000 0.000000 0.000042 0.679860 -0.080713 17 H 0.000000 0.000000 -0.000019 -0.080713 0.628047 Mulliken charges: 1 1 C 0.121875 2 O -0.254126 3 C 0.144721 4 C -0.157938 5 C 0.014334 6 C -0.103470 7 C -0.178146 8 C 0.167139 9 O -0.251309 10 H 0.126051 11 H 0.117784 12 C 0.123920 13 O -0.302336 14 H 0.070880 15 H 0.153495 16 H 0.095346 17 H 0.111782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329002 2 O -0.254126 3 C 0.144721 4 C -0.004444 5 C 0.014334 6 C 0.014314 7 C -0.052095 8 C 0.167139 9 O -0.251309 12 C 0.194800 13 O -0.302336 Electronic spatial extent (au): = 1750.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2010 Y= 2.0833 Z= 0.2809 Tot= 3.8295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1998 YY= -61.2981 ZZ= -63.3761 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2418 YY= 1.6599 ZZ= -0.4181 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.0468 YYY= 8.2657 ZZZ= 0.0995 XYY= 3.0649 XXY= 13.4245 XXZ= 1.2289 XZZ= 5.7955 YZZ= -5.8140 YYZ= 0.1010 XYZ= -0.5192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1703.1881 YYYY= -470.9535 ZZZZ= -71.5227 XXXY= -156.5215 XXXZ= 0.5576 YYYX= 8.2963 YYYZ= 0.1308 ZZZX= 0.5427 ZZZY= -0.3052 XXYY= -381.1544 XXZZ= -276.4843 YYZZ= -101.8834 XXYZ= 1.0198 YYXZ= 0.1031 ZZXY= 1.1711 N-N= 5.761556089078D+02 E-N=-2.399656759026D+03 KE= 5.312152638275D+02 1\1\GINC-COMPUTE-0-12\SP\RM062X\CC-pVTZ\C8H6O3\BESSELMAN\26-May-2016\0 \\#N M062X/cc-pVTZ NMR Geom=Connectivity\\C8H6O3 piperonal\\0,1\C\O,1, 1.4200989\C,2,1.3651124,1,106.16908\C,3,1.364321,2,128.84637,1,-173.26 295,0\C,4,1.4062298,3,116.37266,2,-178.49412,0\C,5,1.3864822,4,121.526 05,3,0.1877337,0\C,6,1.3975369,5,121.46941,4,-0.0515843,0\C,3,1.393658 6,4,122.00074,5,-0.1349076,0\O,1,1.4263157,2,107.35731,3,-12.870697,0\ H,7,1.0794523,8,121.34067,3,-179.73302,0\H,6,1.0828011,7,119.51645,8,1 79.74379,0\C,5,1.4750424,6,119.14617,7,179.9616,0\O,12,1.2033132,5,124 .49768,6,-179.83896,0\H,12,1.106632,5,114.69802,6,0.2024529,0\H,4,1.08 03928,3,123.24175,8,179.6676,0\H,1,1.0928108,2,109.70162,3,105.66133,0 \H,1,1.087648,2,109.63301,3,-131.53227,0\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-534.0955168\RMSD=6.887e-09\Dipole=-0.0294395,0.0718212,-1.5 046505\Quadrupole=7.6851174,-0.4558001,-7.2293173,0.7289587,1.8464518, 1.4024253\PG=C01 [X(C8H6O3)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 1 hours 7 minutes 7.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 08:24:38 2016.