Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324295/Gau-23645.inp" -scrdir="/scratch/webmo-13362/324295/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23646. 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 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------ Benzaldehyde ------------ 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 C 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.275 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 0. D7 180. D8 180. D9 180. D10 -180. D11 -180. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 4.905168 0.000000 -0.132500 10 1 0 3.800985 0.000000 -1.860000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 4.906957 5.146350 4.316192 2.892649 2.441460 10 H 4.231677 5.023488 4.750285 3.544946 2.288733 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.717006 4.033371 1.275000 0.000000 10 H 2.812210 2.567982 1.090000 2.050238 0.000000 11 H 3.454536 4.355242 2.767081 2.578783 3.849279 12 H 3.939000 5.029000 4.750285 4.976402 5.697914 13 H 3.454536 4.355242 5.479000 6.215367 6.097512 14 H 2.184034 2.514500 4.750285 5.863663 4.923800 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 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 -1.374537 -1.562214 0.000000 2 6 0 -0.140884 -2.274464 0.000000 3 6 0 1.092769 -1.562214 0.000000 4 6 0 1.092769 -0.137714 0.000000 5 6 0 -0.140884 0.574536 0.000000 6 6 0 -1.374537 -0.137714 0.000000 7 1 0 -2.318505 0.407286 0.000000 8 6 0 -0.140884 2.114536 0.000000 9 8 0 0.963299 2.752036 0.000000 10 1 0 -1.084851 2.659536 0.000000 11 1 0 2.036737 0.407286 0.000000 12 1 0 2.036737 -2.107214 0.000000 13 1 0 -0.140884 -3.364464 0.000000 14 1 0 -2.318505 -2.107214 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0122866 1.5012692 1.1552509 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.0255649241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 132 RedAO= T EigKep= 8.13D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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') 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.561540441 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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= 14 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= 9.71D-14 3.33D-08 XBig12= 1.15D+01 1.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.71D-14 3.33D-08 XBig12= 5.31D-02 1.64D-01. 3 vectors produced by pass 2 Test12= 9.71D-14 3.33D-08 XBig12= 2.44D-04 5.07D-03. 3 vectors produced by pass 3 Test12= 9.71D-14 3.33D-08 XBig12= 2.20D-07 1.67D-04. 3 vectors produced by pass 4 Test12= 9.71D-14 3.33D-08 XBig12= 8.80D-10 8.21D-06. 3 vectors produced by pass 5 Test12= 9.71D-14 3.33D-08 XBig12= 1.84D-12 3.56D-07. InvSVY: IOpt=1 It= 1 EMax= 3.47D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 61.9900 Anisotropy = 170.1799 XX= -15.8710 YX= -37.4881 ZX= 0.0000 XY= -35.7308 YY= 26.3977 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.4432 Eigenvalues: -37.0085 47.5352 175.4432 2 C Isotropic = 57.7109 Anisotropy = 176.6717 XX= 42.5955 YX= -0.9419 ZX= 0.0000 XY= 0.8836 YY= -44.9548 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.4921 Eigenvalues: -44.9548 42.5955 175.4921 3 C Isotropic = 60.9192 Anisotropy = 171.5167 XX= -18.7534 YX= 36.5118 ZX= 0.0000 XY= 36.3937 YY= 26.2473 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.2636 Eigenvalues: -39.0907 46.5846 175.2636 4 C Isotropic = 62.2218 Anisotropy = 182.8005 XX= -24.0075 YX= -16.2283 ZX= 0.0000 XY= -31.0329 YY= 26.5841 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 184.0888 Eigenvalues: -33.3279 35.9045 184.0888 5 C Isotropic = 51.6641 Anisotropy = 166.6890 XX= 18.5812 YX= -0.3606 ZX= 0.0000 XY= -1.7936 YY= -26.3791 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 162.7900 Eigenvalues: -26.4048 18.6070 162.7900 6 C Isotropic = 60.1288 Anisotropy = 173.2664 XX= -14.0749 YX= 19.4833 ZX= 0.0000 XY= 38.0444 YY= 18.8216 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.6398 Eigenvalues: -30.7613 35.5080 175.6398 7 H Isotropic = 24.4987 Anisotropy = 4.2633 XX= 24.6771 YX= 0.7973 ZX= 0.0000 XY= 1.8368 YY= 26.6897 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.1293 Eigenvalues: 22.1293 24.0259 27.3409 8 C Isotropic = -9.5453 Anisotropy = 149.5052 XX= -48.8679 YX= 43.1969 ZX= 0.0000 XY= 42.4694 YY= -69.8929 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 90.1248 Eigenvalues: -103.4847 -15.2761 90.1248 9 O Isotropic = -373.8601 Anisotropy = 1120.3194 XX= -868.7367 YX= -216.3462 ZX= 0.0000 XY= -290.5522 YY= -625.8632 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 373.0195 Eigenvalues: -1028.3398 -466.2601 373.0195 10 H Isotropic = 21.7380 Anisotropy = 2.4669 XX= 21.4074 YX= -1.2633 ZX= 0.0000 XY= 3.3610 YY= 22.8257 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9810 Eigenvalues: 20.8504 20.9810 23.3826 11 H Isotropic = 23.7287 Anisotropy = 5.5934 XX= 24.2411 YX= -1.0816 ZX= 0.0000 XY= -1.1297 YY= 27.0776 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.8674 Eigenvalues: 19.8674 23.8611 27.4577 12 H Isotropic = 24.4461 Anisotropy = 5.1631 XX= 25.0820 YX= 1.7329 ZX= 0.0000 XY= 1.5311 YY= 26.9390 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.3173 Eigenvalues: 21.3173 24.1328 27.8881 13 H Isotropic = 24.4511 Anisotropy = 5.1438 XX= 27.8800 YX= -0.1155 ZX= 0.0000 XY= 0.0444 YY= 23.8042 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6690 Eigenvalues: 21.6690 23.8039 27.8803 14 H Isotropic = 24.5309 Anisotropy = 4.8655 XX= 25.1011 YX= -1.6497 ZX= 0.0000 XY= -1.4227 YY= 26.8918 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5997 Eigenvalues: 21.5997 24.2184 27.7745 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14707 -10.28539 -10.21821 -10.21678 -10.21539 Alpha occ. eigenvalues -- -10.21261 -10.21127 -10.21080 -1.00961 -0.85421 Alpha occ. eigenvalues -- -0.76200 -0.75111 -0.64827 -0.61497 -0.57820 Alpha occ. eigenvalues -- -0.52216 -0.48378 -0.45766 -0.43853 -0.43097 Alpha occ. eigenvalues -- -0.41698 -0.38971 -0.36632 -0.35666 -0.35170 Alpha occ. eigenvalues -- -0.26199 -0.25876 -0.25583 Alpha virt. eigenvalues -- -0.06947 -0.01951 0.02389 0.08690 0.11523 Alpha virt. eigenvalues -- 0.14491 0.14500 0.14675 0.16439 0.17346 Alpha virt. eigenvalues -- 0.23967 0.24276 0.28149 0.29521 0.31839 Alpha virt. eigenvalues -- 0.33728 0.47944 0.50179 0.50384 0.51982 Alpha virt. eigenvalues -- 0.53963 0.54108 0.54926 0.57456 0.58848 Alpha virt. eigenvalues -- 0.59093 0.59621 0.61845 0.62562 0.63749 Alpha virt. eigenvalues -- 0.64742 0.68544 0.75360 0.80806 0.80901 Alpha virt. eigenvalues -- 0.82131 0.82448 0.84483 0.86966 0.88799 Alpha virt. eigenvalues -- 0.91484 0.91725 0.95469 0.96784 0.99008 Alpha virt. eigenvalues -- 1.03783 1.06460 1.10105 1.12828 1.15387 Alpha virt. eigenvalues -- 1.22258 1.24152 1.29779 1.31468 1.41229 Alpha virt. eigenvalues -- 1.42316 1.42735 1.44943 1.47233 1.49250 Alpha virt. eigenvalues -- 1.51658 1.53914 1.69274 1.72788 1.75588 Alpha virt. eigenvalues -- 1.76606 1.82685 1.85501 1.89607 1.94531 Alpha virt. eigenvalues -- 1.95799 1.97426 2.00020 2.01700 2.09548 Alpha virt. eigenvalues -- 2.10196 2.11106 2.17317 2.24985 2.25374 Alpha virt. eigenvalues -- 2.26335 2.31500 2.32114 2.48581 2.51277 Alpha virt. eigenvalues -- 2.55294 2.56483 2.59932 2.67244 2.68394 Alpha virt. eigenvalues -- 2.69121 2.79197 2.86125 2.91843 3.04961 Alpha virt. eigenvalues -- 3.31531 3.83356 4.02426 4.06713 4.09399 Alpha virt. eigenvalues -- 4.18631 4.30803 4.37280 4.65330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.877382 0.536852 -0.028275 -0.034442 -0.017031 0.515042 2 C 0.536852 4.869362 0.525045 -0.030299 -0.030628 -0.034880 3 C -0.028275 0.525045 4.910285 0.493939 -0.024252 -0.034844 4 C -0.034442 -0.030299 0.493939 4.985200 0.502000 -0.060747 5 C -0.017031 -0.030628 -0.024252 0.502000 4.976764 0.479421 6 C 0.515042 -0.034880 -0.034844 -0.060747 0.479421 5.009551 7 H -0.040929 0.003960 0.000311 0.004988 -0.044440 0.355285 8 C 0.003320 0.000053 0.005303 -0.032253 0.284688 -0.030633 9 O -0.000058 -0.000010 0.000713 0.002275 -0.072904 0.002790 10 H -0.000101 -0.000023 0.000011 0.006132 -0.096415 0.001721 11 H 0.000206 0.003738 -0.040315 0.352909 -0.037066 0.005505 12 H 0.003987 -0.041076 0.361536 -0.039020 0.003254 0.000619 13 H -0.040346 0.359696 -0.040610 0.003944 0.000467 0.004207 14 H 0.359899 -0.040472 0.004088 0.000500 0.003063 -0.038358 7 8 9 10 11 12 1 C -0.040929 0.003320 -0.000058 -0.000101 0.000206 0.003987 2 C 0.003960 0.000053 -0.000010 -0.000023 0.003738 -0.041076 3 C 0.000311 0.005303 0.000713 0.000011 -0.040315 0.361536 4 C 0.004988 -0.032253 0.002275 0.006132 0.352909 -0.039020 5 C -0.044440 0.284688 -0.072904 -0.096415 -0.037066 0.003254 6 C 0.355285 -0.030633 0.002790 0.001721 0.005505 0.000619 7 H 0.582530 -0.005317 0.000054 0.005954 -0.000118 0.000013 8 C -0.005317 4.753799 0.498841 0.339744 -0.007865 -0.000098 9 O 0.000054 0.498841 8.027349 -0.050164 0.013233 0.000003 10 H 0.005954 0.339744 -0.050164 0.657649 0.000445 0.000002 11 H -0.000118 -0.007865 0.013233 0.000445 0.543595 -0.003878 12 H 0.000013 -0.000098 0.000003 0.000002 -0.003878 0.574403 13 H -0.000143 0.000004 0.000000 0.000000 -0.000131 -0.004475 14 H -0.004276 -0.000088 0.000000 0.000005 0.000012 -0.000146 13 14 1 C -0.040346 0.359899 2 C 0.359696 -0.040472 3 C -0.040610 0.004088 4 C 0.003944 0.000500 5 C 0.000467 0.003063 6 C 0.004207 -0.038358 7 H -0.000143 -0.004276 8 C 0.000004 -0.000088 9 O 0.000000 0.000000 10 H 0.000000 0.000005 11 H -0.000131 0.000012 12 H -0.004475 -0.000146 13 H 0.577785 -0.004531 14 H -0.004531 0.578102 Mulliken charges: 1 1 C -0.135506 2 C -0.121319 3 C -0.132936 4 C -0.155125 5 C 0.073078 6 C -0.174679 7 H 0.142128 8 C 0.190500 9 O -0.422122 10 H 0.135039 11 H 0.169730 12 H 0.144878 13 H 0.144133 14 H 0.142201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006695 2 C 0.022813 3 C 0.011942 4 C 0.014605 5 C 0.073078 6 C -0.032551 8 C 0.325539 9 O -0.422122 Electronic spatial extent (au): = 968.7820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9587 Y= -2.6666 Z= 0.0000 Tot= 3.3086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6483 YY= -47.8150 ZZ= -48.4065 XY= -6.0331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3083 YY= -1.8584 ZZ= -2.4499 XY= -6.0331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4307 YYY= -27.8150 ZZZ= 0.0000 XYY= -16.3007 XXY= -4.1113 XXZ= 0.0000 XZZ= 2.0304 YZZ= 7.5744 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1999 YYYY= -887.2981 ZZZZ= -48.0413 XXXY= -49.1492 XXXZ= 0.0000 YYYX= -91.2238 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.2029 XXZZ= -71.1760 YYZZ= -156.8558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.9569 N-N= 3.140255649241D+02 E-N=-1.430664692792D+03 KE= 3.416179115274D+02 Symmetry A' KE= 3.316223919540D+02 Symmetry A" KE= 9.995519573446D+00 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C7H6O1\AVANAARTSEN\26-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Benzaldehyde\\0,1\C\C,1,1 .4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.,0\C,4,1.4245,3,120.,2,0 .,0\C,1,1.4245,2,120.,3,0.,0\H,6,1.09,1,120.,2,-179.9999985,0\C,5,1.54 ,4,120.,3,-180.,0\O,8,1.275,5,120.,4,-0.00000085,0\H,8,1.09,5,120.,4,1 79.9999991,0\H,4,1.09,3,120.,2,179.9999985,0\H,3,1.09,2,120.,1,180.,0\ H,2,1.09,1,120.,6,-179.9999985,0\H,1,1.09,2,120.,3,-180.,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-345.5615404\RMSD=9.744e-09\Dipole=-1.293 8513,0.,-0.1428093\Quadrupole=-4.1200151,-1.8214284,5.9414434,0.,-0.25 74566,0.\PG=CS [SG(C7H6O1)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 48.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:28:05 2019.