Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324300/Gau-24004.inp" -scrdir="/scratch/webmo-13362/324300/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24005. 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; ------------- Ethyl acetate ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 2 D7 0 H 5 B10 4 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.50698 B2 1.20831 B3 1.34224 B4 1.45204 B5 1.52994 B6 1.09003 B7 1.0907 B8 1.0907 B9 1.09106 B10 1.09106 B11 1.08996 B12 1.08986 B13 1.08986 A1 119.99807 A2 120.00092 A3 116.99932 A4 109.47079 A5 109.4734 A6 109.39302 A7 109.39302 A8 109.39518 A9 109.39518 A10 109.47307 A11 109.52241 A12 109.52241 D1 -180. D2 180. D3 180. D4 -180. D5 -60.13382 D6 60.13382 D7 -60.15995 D8 60.15995 D9 0. D10 119.85072 D11 -119.85072 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. 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 1.506985 3 8 0 1.046451 0.000000 2.111107 4 8 0 -1.162405 0.000000 2.178125 5 6 0 -1.086370 0.000000 3.628175 6 6 0 -2.500133 0.000000 4.212988 7 1 0 -2.443096 0.000000 5.301525 8 1 0 -3.030625 0.892177 3.878004 9 1 0 -3.030625 -0.892177 3.878004 10 1 0 -0.556020 -0.892695 3.963183 11 1 0 -0.556020 0.892695 3.963183 12 1 0 1.027613 0.000000 -0.363353 13 1 0 -0.511285 -0.890923 -0.364206 14 1 0 -0.511285 0.890923 -0.364206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506985 0.000000 3 O 2.356232 1.208314 0.000000 4 O 2.468889 1.342242 2.209872 0.000000 5 C 3.787328 2.383201 2.617331 1.452042 0.000000 6 C 4.898973 3.684171 4.122640 2.435198 1.529945 7 H 5.837370 4.513010 4.728183 3.375767 2.154253 8 H 5.001958 3.949987 4.532158 2.678772 2.153723 9 H 5.001958 3.949987 4.532158 2.678772 2.153723 10 H 4.100352 2.671886 2.606723 2.085915 1.091057 11 H 4.100352 2.671886 2.606723 2.085915 1.091057 12 H 1.089960 2.134046 2.474532 3.354890 4.516771 13 H 1.089863 2.134598 3.057361 2.771488 4.130807 14 H 1.089863 2.134598 3.057361 2.771488 4.130807 6 7 8 9 10 6 C 0.000000 7 H 1.090030 0.000000 8 H 1.090695 1.779771 0.000000 9 H 1.090695 1.779771 1.784354 0.000000 10 H 2.153806 2.479741 3.052325 2.476070 0.000000 11 H 2.153806 2.479741 2.476070 3.052325 1.785389 12 H 5.778226 6.643544 5.937540 5.937540 4.692943 13 H 5.069513 6.051954 5.246224 4.933905 4.327620 14 H 5.069513 6.051954 4.933905 5.246224 4.680768 11 12 13 14 11 H 0.000000 12 H 4.692943 0.000000 13 H 4.680768 1.778187 0.000000 14 H 4.327620 1.778187 1.781846 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390437 -0.108627 0.000000 2 6 0 0.925737 -0.463111 0.000000 3 8 0 0.584721 -1.622305 0.000000 4 8 0 0.000000 0.508807 0.000000 5 6 0 -1.391477 0.093814 0.000000 6 6 0 -2.292437 1.330343 0.000000 7 1 0 -3.337013 1.018853 0.000000 8 1 0 -2.091638 1.924747 0.892177 9 1 0 -2.091638 1.924747 -0.892177 10 1 0 -1.592332 -0.500457 -0.892695 11 1 0 -1.592332 -0.500457 0.892695 12 1 0 2.985317 -1.021934 0.000000 13 1 0 2.624155 0.473982 -0.890923 14 1 0 2.624155 0.473982 0.890923 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2332286 1.9888051 1.6889571 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.6334791699 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 6.09D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24501040. 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) = -307.701431104 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=24451316. 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= 6.56D-14 3.33D-08 XBig12= 5.91D+00 1.02D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.56D-14 3.33D-08 XBig12= 2.31D-02 1.01D-01. 3 vectors produced by pass 2 Test12= 6.56D-14 3.33D-08 XBig12= 8.78D-05 2.83D-03. 3 vectors produced by pass 3 Test12= 6.56D-14 3.33D-08 XBig12= 9.10D-08 9.95D-05. 3 vectors produced by pass 4 Test12= 6.56D-14 3.33D-08 XBig12= 1.93D-10 3.04D-06. 3 vectors produced by pass 5 Test12= 6.56D-14 3.33D-08 XBig12= 1.98D-13 7.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 = 169.9860 Anisotropy = 37.5872 XX= 194.5969 YX= 0.3932 ZX= 0.0000 XY= 6.4353 YY= 168.9764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.3847 Eigenvalues: 146.3847 168.5292 195.0441 2 C Isotropic = 29.3788 Anisotropy = 88.0791 XX= -45.4214 YX= 25.1275 ZX= 0.0000 XY= 58.1565 YY= 45.4596 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 88.0982 Eigenvalues: -61.6161 61.6543 88.0982 3 O Isotropic = -108.1576 Anisotropy = 588.3871 XX= -215.1527 YX= 17.0470 ZX= 0.0000 XY= 14.8657 YY= -393.4206 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 284.1004 Eigenvalues: -394.8375 -213.7358 284.1004 4 O Isotropic = 137.9960 Anisotropy = 155.9668 XX= 112.6803 YX= -70.4462 ZX= 0.0000 XY= -194.1755 YY= 106.5754 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 194.7323 Eigenvalues: -22.7182 194.7323 241.9739 5 C Isotropic = 127.3897 Anisotropy = 56.7614 XX= 161.1910 YX= 18.3931 ZX= 0.0000 XY= 9.3812 YY= 117.4905 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 103.4876 Eigenvalues: 103.4876 113.4509 165.2307 6 C Isotropic = 174.6706 Anisotropy = 18.7872 XX= 180.5418 YX= -2.5797 ZX= 0.0000 XY= -9.0593 YY= 182.1053 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 161.3646 Eigenvalues: 161.3646 175.4518 187.1954 7 H Isotropic = 31.3162 Anisotropy = 8.5939 XX= 37.0353 YX= 0.4948 ZX= 0.0000 XY= 0.0708 YY= 29.1914 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.7219 Eigenvalues: 27.7219 29.1812 37.0454 8 H Isotropic = 30.9132 Anisotropy = 7.5141 XX= 28.9033 YX= -1.4514 ZX= 0.1726 XY= -0.7119 YY= 31.7499 ZY= 4.3909 XZ= 0.0425 YZ= 3.4808 ZZ= 32.0864 Eigenvalues: 27.4543 29.3627 35.9226 9 H Isotropic = 30.9132 Anisotropy = 7.5141 XX= 28.9033 YX= -1.4514 ZX= -0.1726 XY= -0.7119 YY= 31.7499 ZY= -4.3909 XZ= -0.0425 YZ= -3.4808 ZZ= 32.0864 Eigenvalues: 27.4543 29.3627 35.9226 10 H Isotropic = 28.1884 Anisotropy = 5.4197 XX= 29.8221 YX= 0.5883 ZX= 2.6066 XY= -0.5595 YY= 28.1841 ZY= 3.4688 XZ= 1.7933 YZ= 2.8614 ZZ= 26.5589 Eigenvalues: 23.6017 29.1619 31.8015 11 H Isotropic = 28.1884 Anisotropy = 5.4197 XX= 29.8221 YX= 0.5883 ZX= -2.6066 XY= -0.5595 YY= 28.1841 ZY= -3.4688 XZ= -1.7933 YZ= -2.8614 ZZ= 26.5589 Eigenvalues: 23.6017 29.1619 31.8015 12 H Isotropic = 30.3109 Anisotropy = 6.7933 XX= 32.2311 YX= -4.3284 ZX= 0.0000 XY= -0.9791 YY= 32.1402 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.5615 Eigenvalues: 26.5615 29.5315 34.8398 13 H Isotropic = 30.3505 Anisotropy = 6.1486 XX= 31.0742 YX= 1.4169 ZX= -2.4528 XY= 0.6134 YY= 29.6525 ZY= -3.3555 XZ= -1.8286 YZ= -2.4077 ZZ= 30.3249 Eigenvalues: 26.9515 29.6505 34.4496 14 H Isotropic = 30.3505 Anisotropy = 6.1486 XX= 31.0742 YX= 1.4169 ZX= 2.4528 XY= 0.6134 YY= 29.6525 ZY= 3.3555 XZ= 1.8286 YZ= 2.4077 ZZ= 30.3249 Eigenvalues: 26.9515 29.6505 34.4496 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18513 -19.11921 -10.30813 -10.24249 -10.19562 Alpha occ. eigenvalues -- -10.18523 -1.09686 -1.00121 -0.77989 -0.73957 Alpha occ. eigenvalues -- -0.63936 -0.56161 -0.49323 -0.48750 -0.45657 Alpha occ. eigenvalues -- -0.44751 -0.41647 -0.39616 -0.39353 -0.38647 Alpha occ. eigenvalues -- -0.35324 -0.33841 -0.29379 -0.25674 Alpha virt. eigenvalues -- 0.02249 0.09908 0.10914 0.12859 0.15273 Alpha virt. eigenvalues -- 0.15314 0.16524 0.17233 0.17765 0.19537 Alpha virt. eigenvalues -- 0.21824 0.24093 0.31504 0.36163 0.52073 Alpha virt. eigenvalues -- 0.52600 0.52845 0.54066 0.54659 0.59173 Alpha virt. eigenvalues -- 0.60361 0.60421 0.64426 0.67727 0.71269 Alpha virt. eigenvalues -- 0.74854 0.80895 0.84805 0.86440 0.86614 Alpha virt. eigenvalues -- 0.88729 0.89419 0.90870 0.91296 0.93930 Alpha virt. eigenvalues -- 0.95269 0.99535 1.00050 1.09761 1.11639 Alpha virt. eigenvalues -- 1.15708 1.25544 1.37695 1.38285 1.38570 Alpha virt. eigenvalues -- 1.44230 1.50823 1.54275 1.66074 1.69105 Alpha virt. eigenvalues -- 1.72007 1.80182 1.81601 1.86289 1.91741 Alpha virt. eigenvalues -- 1.92607 1.97154 1.98830 2.03413 2.08779 Alpha virt. eigenvalues -- 2.14391 2.15731 2.16362 2.22189 2.29807 Alpha virt. eigenvalues -- 2.32919 2.33964 2.36811 2.49978 2.62051 Alpha virt. eigenvalues -- 2.64767 2.67108 2.75371 2.95469 2.99033 Alpha virt. eigenvalues -- 3.14807 3.97205 4.09115 4.12251 4.19714 Alpha virt. eigenvalues -- 4.40152 4.46967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244422 0.367500 -0.081279 -0.084562 0.005349 -0.000064 2 C 0.367500 4.292131 0.572910 0.258020 -0.015376 0.004757 3 O -0.081279 0.572910 8.045982 -0.094251 0.003907 0.001194 4 O -0.084562 0.258020 -0.094251 8.271497 0.202455 -0.039722 5 C 0.005349 -0.015376 0.003907 0.202455 4.806977 0.363134 6 C -0.000064 0.004757 0.001194 -0.039722 0.363134 5.105867 7 H 0.000003 -0.000021 0.000020 0.002559 -0.029526 0.368063 8 H -0.000010 -0.000066 -0.000015 0.001183 -0.030536 0.372440 9 H -0.000010 -0.000066 -0.000015 0.001183 -0.030536 0.372440 10 H 0.000106 -0.003610 0.006180 -0.034434 0.376379 -0.043589 11 H 0.000106 -0.003610 0.006180 -0.034434 0.376379 -0.043589 12 H 0.366018 -0.022692 0.004005 0.002532 -0.000141 0.000001 13 H 0.353353 -0.022838 0.001510 0.003137 -0.000136 -0.000013 14 H 0.353353 -0.022838 0.001510 0.003137 -0.000136 -0.000013 7 8 9 10 11 12 1 C 0.000003 -0.000010 -0.000010 0.000106 0.000106 0.366018 2 C -0.000021 -0.000066 -0.000066 -0.003610 -0.003610 -0.022692 3 O 0.000020 -0.000015 -0.000015 0.006180 0.006180 0.004005 4 O 0.002559 0.001183 0.001183 -0.034434 -0.034434 0.002532 5 C -0.029526 -0.030536 -0.030536 0.376379 0.376379 -0.000141 6 C 0.368063 0.372440 0.372440 -0.043589 -0.043589 0.000001 7 H 0.558005 -0.026846 -0.026846 -0.000223 -0.000223 0.000000 8 H -0.026846 0.552609 -0.028791 0.005393 -0.005876 0.000000 9 H -0.026846 -0.028791 0.552609 -0.005876 0.005393 0.000000 10 H -0.000223 0.005393 -0.005876 0.582120 -0.042072 0.000008 11 H -0.000223 -0.005876 0.005393 -0.042072 0.582120 0.000008 12 H 0.000000 0.000000 0.000000 0.000008 0.000008 0.504497 13 H 0.000000 0.000001 0.000001 -0.000018 0.000006 -0.023326 14 H 0.000000 0.000001 0.000001 0.000006 -0.000018 -0.023326 13 14 1 C 0.353353 0.353353 2 C -0.022838 -0.022838 3 O 0.001510 0.001510 4 O 0.003137 0.003137 5 C -0.000136 -0.000136 6 C -0.000013 -0.000013 7 H 0.000000 0.000000 8 H 0.000001 0.000001 9 H 0.000001 0.000001 10 H -0.000018 0.000006 11 H 0.000006 -0.000018 12 H -0.023326 -0.023326 13 H 0.532612 -0.022283 14 H -0.022283 0.532612 Mulliken charges: 1 1 C -0.524285 2 C 0.595800 3 O -0.467840 4 O -0.458303 5 C -0.028191 6 C -0.460905 7 H 0.155035 8 H 0.160512 9 H 0.160512 10 H 0.159630 11 H 0.159630 12 H 0.192416 13 H 0.177994 14 H 0.177994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024119 2 C 0.595800 3 O -0.467840 4 O -0.458303 5 C 0.291069 6 C 0.015154 Electronic spatial extent (au): = 733.9221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1827 Y= 1.8082 Z= 0.0000 Tot= 1.8174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4344 YY= -42.2079 ZZ= -34.9714 XY= 0.5385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1035 YY= -6.6700 ZZ= 0.5665 XY= 0.5385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6586 YYY= 5.2653 ZZZ= 0.0000 XYY= -1.5661 XXY= -1.9151 XXZ= 0.0000 XZZ= 1.2363 YZZ= -0.6609 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.3662 YYYY= -253.2152 ZZZZ= -51.2171 XXXY= 92.3794 XXXZ= 0.0000 YYYX= 102.5760 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -150.8515 XXZZ= -117.3444 YYZZ= -45.6346 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 33.5378 N-N= 2.426334791699D+02 E-N=-1.203731630075D+03 KE= 3.049537858101D+02 Symmetry A' KE= 2.906534846406D+02 Symmetry A" KE= 1.430030116947D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H8O2\AVANAARTSEN\26-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Ethyl acetate\\0,1\C\C,1, 1.506984954\O,2,1.208313773,1,119.9980676\O,2,1.342241852,1,120.000918 8,3,-180.,0\C,4,1.452042105,2,116.9993223,1,180.,0\C,5,1.529944808,4,1 09.47122063,2,180.,0\H,6,1.090030339,5,109.473403,4,-179.9999991,0\H,6 ,1.090695351,5,109.393016,4,-60.13381818,0\H,6,1.090695351,5,109.39301 6,4,60.13381818,0\H,5,1.091056996,4,109.3951835,2,-60.15995164,0\H,5,1 .091056996,4,109.3951835,2,60.15995164,0\H,1,1.089960271,2,109.4730742 ,3,0.,0\H,1,1.089863156,2,109.5224082,3,119.8507247,0\H,1,1.089863156, 2,109.5224082,3,-119.8507247,0\\Version=EM64L-G09RevD.01\State=1-A'\HF =-307.7014311\RMSD=3.909e-09\Dipole=-0.7083294,0.,-0.097471\Quadrupole =-4.6166056,0.4211846,4.195421,0.,-1.8151492,0.\PG=CS [SG(C4H2O2),X(H6 )]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 20.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:44:31 2019.