Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324248/Gau-7217.inp" -scrdir="/scratch/webmo-13362/324248/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7218. 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 25-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 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 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 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.275 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 180. D3 180. D4 -60. D5 60. D6 60. D7 -60. D8 180. D9 -180. D10 -60. D11 60. 9 tetrahedral angles replaced. 9 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 1.540000 3 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 1 0 2.750964 0.000000 5.393333 7 1 0 3.264795 -0.889981 3.940000 8 1 0 3.264795 0.889981 3.940000 9 1 0 0.785207 0.889981 4.153333 10 1 0 0.785207 -0.889981 4.153333 11 8 0 -1.104182 0.000000 2.177500 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 H 6.054407 4.734552 3.426188 2.163046 1.090000 7 H 5.193703 4.148609 2.716389 2.163046 1.090000 8 H 5.193703 4.148609 2.716389 2.163046 1.090000 9 H 4.319583 2.870214 2.127933 1.090000 2.163046 10 H 4.319583 2.870214 2.127933 1.090000 2.163046 11 O 2.441460 1.275000 2.405852 2.894067 4.402422 12 H 1.090000 2.163046 3.528982 4.760642 6.004647 13 H 1.090000 2.163046 2.906681 4.319583 5.251153 14 H 1.090000 2.163046 2.906681 4.319583 5.251153 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 O 5.020332 4.794417 4.794417 2.875026 2.875026 12 H 6.886017 6.142958 6.142958 4.947609 4.947609 13 H 6.239875 5.408766 5.107493 4.524812 4.862323 14 H 6.239875 5.107493 5.408766 4.862323 4.524812 11 12 13 14 11 O 0.000000 12 H 2.541985 0.000000 13 H 3.140998 1.779963 0.000000 14 H 3.140998 1.779963 1.779963 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 0.764788 2.375625 0.000000 2 6 0 0.764788 0.835625 0.000000 3 8 0 -0.534250 0.085625 0.000000 4 6 0 -0.534250 -1.414375 0.000000 5 6 0 -1.986176 -1.927708 0.000000 6 1 0 -1.986176 -3.017708 0.000000 7 1 0 -2.500007 -1.564375 0.889981 8 1 0 -2.500007 -1.564375 -0.889981 9 1 0 -0.020419 -1.777708 -0.889981 10 1 0 -0.020419 -1.777708 0.889981 11 8 0 1.868970 0.198125 0.000000 12 1 0 1.792450 2.738958 0.000000 13 1 0 0.250957 2.738958 -0.889981 14 1 0 0.250957 2.738958 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4977476 1.7818997 1.5153292 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 231.8167644368 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= 7.31D-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) = -307.677597999 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0112 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=24451330. 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= 6.89D+00 1.08D+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= 3.84D-02 1.50D-01. 3 vectors produced by pass 2 Test12= 6.56D-14 3.33D-08 XBig12= 2.07D-04 4.51D-03. 3 vectors produced by pass 3 Test12= 6.56D-14 3.33D-08 XBig12= 4.37D-07 2.15D-04. 3 vectors produced by pass 4 Test12= 6.56D-14 3.33D-08 XBig12= 1.40D-09 7.58D-06. 3 vectors produced by pass 5 Test12= 6.56D-14 3.33D-08 XBig12= 2.37D-12 3.81D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 165.1035 Anisotropy = 42.2660 XX= 159.1627 YX= -0.7128 ZX= 0.0000 XY= 5.7454 YY= 193.0953 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.0527 Eigenvalues: 143.0527 158.9771 193.2809 2 C Isotropic = -1.7254 Anisotropy = 86.9860 XX= -2.9504 YX= -95.8557 ZX= 0.0000 XY= -51.5336 YY= -58.4910 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 56.2653 Eigenvalues: -109.4741 48.0326 56.2653 3 O Isotropic = 58.4584 Anisotropy = 270.4477 XX= 139.8128 YX= 270.0366 ZX= 0.0000 XY= 85.7732 YY= -81.1222 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 116.6848 Eigenvalues: -180.0663 116.6848 238.7569 4 C Isotropic = 121.5053 Anisotropy = 68.4646 XX= 104.9728 YX= 5.0275 ZX= 0.0000 XY= -0.5705 YY= 167.0685 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 92.4746 Eigenvalues: 92.4746 104.8930 167.1484 5 C Isotropic = 174.1651 Anisotropy = 19.8717 XX= 185.1205 YX= 7.9325 ZX= 0.0000 XY= 1.5866 YY= 177.5306 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.8442 Eigenvalues: 159.8442 175.2383 187.4129 6 H Isotropic = 31.3144 Anisotropy = 8.5555 XX= 29.6441 YX= 2.1194 ZX= 0.0000 XY= 1.7522 YY= 36.5099 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.7894 Eigenvalues: 27.7894 29.1359 37.0181 7 H Isotropic = 30.8839 Anisotropy = 7.4179 XX= 32.0159 YX= -0.2879 ZX= -4.1288 XY= 0.4161 YY= 28.5133 ZY= 1.4634 XZ= -3.1856 YZ= 1.0737 ZZ= 32.1225 Eigenvalues: 27.4817 29.3408 35.8292 8 H Isotropic = 30.8839 Anisotropy = 7.4179 XX= 32.0159 YX= -0.2879 ZX= 4.1288 XY= 0.4161 YY= 28.5133 ZY= -1.4634 XZ= 3.1856 YZ= -1.0737 ZZ= 32.1225 Eigenvalues: 27.4817 29.3408 35.8292 9 H Isotropic = 27.9213 Anisotropy = 4.7170 XX= 28.1828 YX= 0.9755 ZX= -2.3778 XY= -0.1566 YY= 29.4995 ZY= 3.0842 XZ= -2.1195 YZ= 1.9693 ZZ= 26.0814 Eigenvalues: 23.6723 29.0255 31.0659 10 H Isotropic = 27.9213 Anisotropy = 4.7170 XX= 28.1828 YX= 0.9755 ZX= 2.3778 XY= -0.1566 YY= 29.4995 ZY= -3.0842 XZ= 2.1195 YZ= -1.9693 ZZ= 26.0814 Eigenvalues: 23.6723 29.0255 31.0659 11 O Isotropic = -214.6484 Anisotropy = 655.9173 XX= -516.2657 YX= 19.5998 ZX= 0.0000 XY= 18.5673 YY= -350.3093 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 222.6298 Eigenvalues: -518.4319 -348.1431 222.6298 12 H Isotropic = 29.9179 Anisotropy = 6.2916 XX= 32.7684 YX= 0.5582 ZX= 0.0000 XY= 3.8524 YY= 30.4936 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.4917 Eigenvalues: 26.4917 29.1497 34.1123 13 H Isotropic = 30.0670 Anisotropy = 5.7085 XX= 29.1338 YX= -0.1134 ZX= 2.5178 XY= -0.9120 YY= 30.9310 ZY= -2.9380 XZ= 1.9025 YZ= -2.1727 ZZ= 30.1362 Eigenvalues: 26.8889 29.4394 33.8727 14 H Isotropic = 30.0670 Anisotropy = 5.7085 XX= 29.1338 YX= -0.1134 ZX= -2.5178 XY= -0.9120 YY= 30.9310 ZY= 2.9380 XZ= -1.9025 YZ= 2.1727 ZZ= 30.1362 Eigenvalues: 26.8889 29.4394 33.8727 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 -- -19.17659 -19.14053 -10.33116 -10.24240 -10.21093 Alpha occ. eigenvalues -- -10.18571 -1.03570 -0.97412 -0.76663 -0.74183 Alpha occ. eigenvalues -- -0.62589 -0.55296 -0.48135 -0.47405 -0.44656 Alpha occ. eigenvalues -- -0.44120 -0.42170 -0.39425 -0.38540 -0.38258 Alpha occ. eigenvalues -- -0.34976 -0.33290 -0.28311 -0.26186 Alpha virt. eigenvalues -- -0.01260 0.07299 0.10366 0.11695 0.15046 Alpha virt. eigenvalues -- 0.15397 0.16068 0.16622 0.16933 0.18031 Alpha virt. eigenvalues -- 0.19332 0.22761 0.25728 0.32494 0.50485 Alpha virt. eigenvalues -- 0.52467 0.52987 0.54068 0.54532 0.57403 Alpha virt. eigenvalues -- 0.58887 0.60464 0.62438 0.63575 0.70258 Alpha virt. eigenvalues -- 0.73310 0.80123 0.84961 0.86073 0.86319 Alpha virt. eigenvalues -- 0.89073 0.89228 0.90766 0.91817 0.93490 Alpha virt. eigenvalues -- 0.94765 0.98450 1.00649 1.08033 1.10249 Alpha virt. eigenvalues -- 1.16126 1.23481 1.35179 1.38150 1.39469 Alpha virt. eigenvalues -- 1.39795 1.49052 1.50871 1.59737 1.64189 Alpha virt. eigenvalues -- 1.70814 1.78205 1.80672 1.80898 1.89419 Alpha virt. eigenvalues -- 1.91681 1.93257 1.95107 1.96973 2.01564 Alpha virt. eigenvalues -- 2.11267 2.12596 2.13738 2.19156 2.28773 Alpha virt. eigenvalues -- 2.30640 2.32146 2.33077 2.39311 2.51453 Alpha virt. eigenvalues -- 2.55294 2.60052 2.66568 2.84791 2.91406 Alpha virt. eigenvalues -- 2.96347 3.85485 3.95088 4.10136 4.17963 Alpha virt. eigenvalues -- 4.38730 4.41414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209042 0.346698 -0.056994 0.002894 -0.000055 0.000002 2 C 0.346698 4.426513 0.212459 -0.006315 0.003151 -0.000043 3 O -0.056994 0.212459 8.319038 0.190816 -0.033863 0.002307 4 C 0.002894 -0.006315 0.190816 4.803371 0.368636 -0.028988 5 C -0.000055 0.003151 -0.033863 0.368636 5.093683 0.366712 6 H 0.000002 -0.000043 0.002307 -0.028988 0.366712 0.558509 7 H -0.000003 -0.000040 0.001510 -0.030533 0.373167 -0.027021 8 H -0.000003 -0.000040 0.001510 -0.030533 0.373167 -0.027021 9 H 0.000074 -0.003335 -0.031568 0.371411 -0.042419 -0.000053 10 H 0.000074 -0.003335 -0.031568 0.371411 -0.042419 -0.000053 11 O -0.066207 0.498345 -0.063493 0.004880 0.000350 0.000009 12 H 0.366799 -0.021954 0.001784 -0.000076 0.000001 0.000000 13 H 0.356047 -0.022360 0.002234 -0.000087 -0.000004 0.000000 14 H 0.356047 -0.022360 0.002234 -0.000087 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000003 -0.000003 0.000074 0.000074 -0.066207 0.366799 2 C -0.000040 -0.000040 -0.003335 -0.003335 0.498345 -0.021954 3 O 0.001510 0.001510 -0.031568 -0.031568 -0.063493 0.001784 4 C -0.030533 -0.030533 0.371411 0.371411 0.004880 -0.000076 5 C 0.373167 0.373167 -0.042419 -0.042419 0.000350 0.000001 6 H -0.027021 -0.027021 -0.000053 -0.000053 0.000009 0.000000 7 H 0.550049 -0.029376 0.005370 -0.005951 -0.000003 0.000000 8 H -0.029376 0.550049 -0.005951 0.005370 -0.000003 0.000000 9 H 0.005370 -0.005951 0.588786 -0.044022 0.004095 0.000002 10 H -0.005951 0.005370 -0.044022 0.588786 0.004095 0.000002 11 O -0.000003 -0.000003 0.004095 0.004095 8.071476 0.003030 12 H 0.000000 0.000000 0.000002 0.000002 0.003030 0.497523 13 H 0.000000 0.000001 -0.000013 0.000004 0.001280 -0.023874 14 H 0.000001 0.000000 0.000004 -0.000013 0.001280 -0.023874 13 14 1 C 0.356047 0.356047 2 C -0.022360 -0.022360 3 O 0.002234 0.002234 4 C -0.000087 -0.000087 5 C -0.000004 -0.000004 6 H 0.000000 0.000000 7 H 0.000000 0.000001 8 H 0.000001 0.000000 9 H -0.000013 0.000004 10 H 0.000004 -0.000013 11 O 0.001280 0.001280 12 H -0.023874 -0.023874 13 H 0.520747 -0.022513 14 H -0.022513 0.520747 Mulliken charges: 1 1 C -0.514417 2 C 0.592615 3 O -0.516408 4 C -0.016799 5 C -0.460102 6 H 0.155640 7 H 0.162829 8 H 0.162829 9 H 0.157617 10 H 0.157617 11 O -0.459135 12 H 0.200637 13 H 0.188538 14 H 0.188538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063296 2 C 0.592615 3 O -0.516408 4 C 0.298435 5 C 0.021197 11 O -0.459135 Electronic spatial extent (au): = 802.2145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6470 Y= 0.5942 Z= 0.0000 Tot= 1.7510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7667 YY= -28.2155 ZZ= -35.3385 XY= 3.3881 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6598 YY= 6.8914 ZZ= -0.2316 XY= 3.3881 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0151 YYY= 7.1909 ZZZ= 0.0000 XYY= 3.8182 XXY= 0.8838 XXZ= 0.0000 XZZ= 1.0166 YZZ= 1.1877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8246 YYYY= -544.9391 ZZZZ= -51.5355 XXXY= -152.9214 XXXZ= 0.0000 YYYX= -139.6538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -157.0408 XXZZ= -74.8979 YYZZ= -102.0396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.7264 N-N= 2.318167644368D+02 E-N=-1.181733752400D+03 KE= 3.042727060062D+02 Symmetry A' KE= 2.900105759806D+02 Symmetry A" KE= 1.426213002564D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H8O2\AVANAARTSEN\25-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Ethyl acetate\\0,1\C\C,1, 1.54\O,2,1.5,1,120.\C,3,1.5,2,120.,1,-180.,0\C,4,1.54,3,109.47122063,2 ,179.9999988,0\H,5,1.09,4,109.47122063,3,179.9999991,0\H,5,1.09,4,109. 47122063,3,-60.,0\H,5,1.09,4,109.47122063,3,60.,0\H,4,1.09,5,109.47122 063,6,60.,0\H,4,1.09,5,109.47122063,6,-60.,0\O,2,1.275,1,120.,3,180.,0 \H,1,1.09,2,109.47122063,3,-180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H, 1,1.09,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF= -307.677598\RMSD=3.849e-09\Dipole=0.6479927,0.,-0.2337878\Quadrupole=- 4.9514084,-0.1721633,5.1235717,0.,2.5189366,0.\PG=CS [SG(C4H2O2),X(H6) ]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:39:54 2019.