Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324303/Gau-24143.inp" -scrdir="/scratch/webmo-13362/324303/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24144. 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-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; -------------- Propyl 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 C 5 B5 4 A4 3 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 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 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 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 -180. D2 180. D3 -180. D4 -180. D5 -60. D6 60. D7 -60. D8 60. D9 60. D10 -60. D11 180. D12 -180. D13 -60. D14 60. 12 tetrahedral angles replaced. 12 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 6 0 2.750964 0.000000 5.843333 7 1 0 3.778626 0.000000 6.206667 8 1 0 2.237133 0.889981 6.206667 9 1 0 2.237133 -0.889981 6.206667 10 1 0 3.264795 -0.889981 3.940000 11 1 0 3.264795 0.889981 3.940000 12 1 0 0.785207 0.889981 4.153333 13 1 0 0.785207 -0.889981 4.153333 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 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 C 6.458510 5.107493 3.838524 2.514809 1.540000 7 H 7.266411 6.004647 4.635583 3.462461 2.163046 8 H 6.657292 5.251153 4.124605 2.740870 2.163046 9 H 6.657292 5.251153 4.124605 2.740870 2.163046 10 H 5.193703 4.148609 2.716389 2.163046 1.090000 11 H 5.193703 4.148609 2.716389 2.163046 1.090000 12 H 4.319583 2.870214 2.127933 1.090000 2.163046 13 H 4.319583 2.870214 2.127933 1.090000 2.163046 14 O 2.441460 1.275000 2.405852 2.894067 4.402422 15 H 1.090000 2.163046 3.528982 4.760642 6.004647 16 H 1.090000 2.163046 2.906681 4.319583 5.251153 17 H 1.090000 2.163046 2.906681 4.319583 5.251153 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 H 2.740870 3.737486 2.514809 3.080996 3.059760 13 H 2.740870 3.737486 3.080996 2.514809 2.488748 14 O 5.319820 6.330561 5.309486 5.309486 4.794417 15 H 7.266411 8.140350 7.390254 7.390254 6.142958 16 H 6.657292 7.390254 6.792251 7.021605 5.408766 17 H 6.657292 7.390254 7.021605 6.792251 5.107493 11 12 13 14 15 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 O 4.794417 2.875026 2.875026 0.000000 15 H 6.142958 4.947609 4.947609 2.541985 0.000000 16 H 5.107493 4.524812 4.862323 3.140998 1.779963 17 H 5.408766 4.862323 4.524812 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 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 1.048527 -2.898512 0.000000 2 6 0 1.048527 -1.358512 0.000000 3 8 0 -0.250511 -0.608512 0.000000 4 6 0 -0.250511 0.891488 0.000000 5 6 0 -1.702437 1.404821 0.000000 6 6 0 -1.702437 2.944821 0.000000 7 1 0 -2.730098 3.308155 0.000000 8 1 0 -1.188606 3.308155 0.889981 9 1 0 -1.188606 3.308155 -0.889981 10 1 0 -2.216267 1.041488 -0.889981 11 1 0 -2.216267 1.041488 0.889981 12 1 0 0.263320 1.254821 0.889981 13 1 0 0.263320 1.254821 -0.889981 14 8 0 2.152710 -0.721012 0.000000 15 1 0 2.076189 -3.261845 0.000000 16 1 0 0.534697 -3.261845 0.889981 17 1 0 0.534697 -3.261845 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7388268 1.0331402 0.9329500 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.0845015905 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 6.11D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 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') 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) = -346.991006955 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0110 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 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= 9.05D-14 3.33D-08 XBig12= 1.17D+01 1.09D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.05D-14 3.33D-08 XBig12= 4.51D-02 1.68D-01. 3 vectors produced by pass 2 Test12= 9.05D-14 3.33D-08 XBig12= 3.01D-04 5.02D-03. 3 vectors produced by pass 3 Test12= 9.05D-14 3.33D-08 XBig12= 5.18D-07 2.62D-04. 3 vectors produced by pass 4 Test12= 9.05D-14 3.33D-08 XBig12= 1.94D-09 7.79D-06. 3 vectors produced by pass 5 Test12= 9.05D-14 3.33D-08 XBig12= 2.97D-12 4.82D-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 = 165.1418 Anisotropy = 42.3202 XX= 159.1888 YX= 0.6610 ZX= 0.0000 XY= -5.8777 YY= 193.1561 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.0804 Eigenvalues: 143.0804 158.9897 193.3552 2 C Isotropic = -1.8307 Anisotropy = 87.4655 XX= -3.0489 YX= 95.1783 ZX= 0.0000 XY= 50.7228 YY= -58.9230 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 56.4796 Eigenvalues: -109.1029 47.1310 56.4796 3 O Isotropic = 58.2379 Anisotropy = 269.8743 XX= 139.9893 YX= -270.9652 ZX= 0.0000 XY= -83.5311 YY= -81.8881 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 116.6125 Eigenvalues: -180.0530 116.6125 238.1541 4 C Isotropic = 115.5548 Anisotropy = 70.0255 XX= 102.5805 YX= -18.2177 ZX= 0.0000 XY= -2.8381 YY= 160.3806 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 83.7034 Eigenvalues: 83.7034 100.7226 162.2385 5 C Isotropic = 165.4673 Anisotropy = 12.7859 XX= 171.7255 YX= -4.4104 ZX= 0.0000 XY= 1.6132 YY= 173.1279 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.5485 Eigenvalues: 151.5485 170.8622 173.9912 6 C Isotropic = 178.3912 Anisotropy = 16.7704 XX= 174.1177 YX= 2.0290 ZX= 0.0000 XY= -3.5741 YY= 189.5328 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.5231 Eigenvalues: 171.5231 174.0791 189.5715 7 H Isotropic = 31.1133 Anisotropy = 9.4132 XX= 34.2760 YX= -3.4889 ZX= 0.0000 XY= -4.6419 YY= 32.0793 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.9846 Eigenvalues: 26.9846 28.9665 37.3888 8 H Isotropic = 31.4936 Anisotropy = 8.2075 XX= 29.0810 YX= 0.7072 ZX= 2.6221 XY= 1.0688 YY= 32.8657 ZY= 3.9806 XZ= 2.2380 YZ= 3.1472 ZZ= 32.5340 Eigenvalues: 27.6029 29.9126 36.9652 9 H Isotropic = 31.4936 Anisotropy = 8.2075 XX= 29.0810 YX= 0.7072 ZX= -2.6221 XY= 1.0688 YY= 32.8657 ZY= -3.9806 XZ= -2.2380 YZ= -3.1472 ZZ= 32.5340 Eigenvalues: 27.6029 29.9126 36.9652 10 H Isotropic = 30.5387 Anisotropy = 6.9203 XX= 30.4017 YX= 0.7168 ZX= 3.9440 XY= 0.4532 YY= 30.7926 ZY= 2.7604 XZ= 3.4449 YZ= 1.9736 ZZ= 30.4217 Eigenvalues: 26.3139 30.1499 35.1522 11 H Isotropic = 30.5387 Anisotropy = 6.9203 XX= 30.4017 YX= 0.7168 ZX= -3.9440 XY= 0.4532 YY= 30.7926 ZY= -2.7604 XZ= -3.4449 YZ= -1.9736 ZZ= 30.4217 Eigenvalues: 26.3139 30.1499 35.1522 12 H Isotropic = 28.0711 Anisotropy = 4.1586 XX= 27.8104 YX= -1.7054 ZX= 2.1646 XY= -0.9225 YY= 30.1336 ZY= 2.2590 XZ= 2.2168 YZ= 0.9364 ZZ= 26.2692 Eigenvalues: 24.0206 29.3491 30.8434 13 H Isotropic = 28.0711 Anisotropy = 4.1586 XX= 27.8104 YX= -1.7054 ZX= -2.1646 XY= -0.9225 YY= 30.1336 ZY= -2.2590 XZ= -2.2168 YZ= -0.9364 ZZ= 26.2692 Eigenvalues: 24.0206 29.3491 30.8434 14 O Isotropic = -213.9834 Anisotropy = 655.6308 XX= -514.8867 YX= -19.8882 ZX= 0.0000 XY= -19.9529 YY= -350.1673 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 223.1039 Eigenvalues: -517.2615 -347.7925 223.1039 15 H Isotropic = 29.9310 Anisotropy = 6.3636 XX= 32.7690 YX= -0.5906 ZX= 0.0000 XY= -3.9142 YY= 30.5609 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.4632 Eigenvalues: 26.4632 29.1565 34.1734 16 H Isotropic = 30.0765 Anisotropy = 5.7033 XX= 29.1195 YX= 0.0834 ZX= -2.5073 XY= 0.8581 YY= 31.0198 ZY= -2.9485 XZ= -1.9057 YZ= -2.1926 ZZ= 30.0901 Eigenvalues: 26.8492 29.5015 33.8787 17 H Isotropic = 30.0765 Anisotropy = 5.7033 XX= 29.1195 YX= 0.0834 ZX= 2.5073 XY= 0.8581 YY= 31.0198 ZY= 2.9485 XZ= 1.9057 YZ= 2.1926 ZZ= 30.0901 Eigenvalues: 26.8492 29.5015 33.8787 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17516 -19.13957 -10.32998 -10.23892 -10.21012 Alpha occ. eigenvalues -- -10.18926 -10.18237 -1.03457 -0.97296 -0.78826 Alpha occ. eigenvalues -- -0.74997 -0.67997 -0.59549 -0.55294 -0.48440 Alpha occ. eigenvalues -- -0.47721 -0.44939 -0.44607 -0.42429 -0.41390 Alpha occ. eigenvalues -- -0.41254 -0.36403 -0.36075 -0.35917 -0.34327 Alpha occ. eigenvalues -- -0.32928 -0.28211 -0.26070 Alpha virt. eigenvalues -- -0.01159 0.07179 0.08975 0.11804 0.13802 Alpha virt. eigenvalues -- 0.14240 0.15396 0.16366 0.16454 0.16963 Alpha virt. eigenvalues -- 0.18797 0.19145 0.20480 0.22854 0.24776 Alpha virt. eigenvalues -- 0.26093 0.33193 0.50790 0.51352 0.52919 Alpha virt. eigenvalues -- 0.53062 0.54667 0.54740 0.58472 0.58580 Alpha virt. eigenvalues -- 0.62321 0.63369 0.63580 0.66233 0.66970 Alpha virt. eigenvalues -- 0.75712 0.77432 0.83767 0.85037 0.86024 Alpha virt. eigenvalues -- 0.86317 0.88718 0.89716 0.90203 0.92902 Alpha virt. eigenvalues -- 0.93247 0.95044 0.95155 0.97457 0.99339 Alpha virt. eigenvalues -- 1.00184 1.08123 1.12480 1.16063 1.25698 Alpha virt. eigenvalues -- 1.36677 1.37928 1.37970 1.39332 1.44778 Alpha virt. eigenvalues -- 1.49541 1.49620 1.58728 1.61905 1.68812 Alpha virt. eigenvalues -- 1.76249 1.80926 1.81265 1.84598 1.87712 Alpha virt. eigenvalues -- 1.90388 1.92349 1.92470 1.97447 1.98694 Alpha virt. eigenvalues -- 1.99391 2.05771 2.12571 2.13442 2.15203 Alpha virt. eigenvalues -- 2.22825 2.25322 2.31326 2.32765 2.35407 Alpha virt. eigenvalues -- 2.36458 2.40757 2.51977 2.55003 2.55495 Alpha virt. eigenvalues -- 2.66992 2.70095 2.87172 2.92957 2.97198 Alpha virt. eigenvalues -- 3.86982 3.97436 4.10659 4.16177 4.30525 Alpha virt. eigenvalues -- 4.39565 4.47850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209520 0.346308 -0.056795 0.002787 -0.000041 0.000001 2 C 0.346308 4.428255 0.211497 -0.005559 0.003191 -0.000047 3 O -0.056795 0.211497 8.325725 0.184404 -0.029981 0.002106 4 C 0.002787 -0.005559 0.184404 4.832342 0.376887 -0.046094 5 C -0.000041 0.003191 -0.029981 0.376887 5.013179 0.353519 6 C 0.000001 -0.000047 0.002106 -0.046094 0.353519 5.078483 7 H 0.000000 0.000001 -0.000040 0.004027 -0.027784 0.377133 8 H 0.000000 -0.000002 -0.000007 -0.004714 -0.036657 0.378989 9 H 0.000000 -0.000002 -0.000007 -0.004714 -0.036657 0.378989 10 H -0.000002 -0.000042 0.002085 -0.034656 0.373247 -0.035424 11 H -0.000002 -0.000042 0.002085 -0.034656 0.373247 -0.035424 12 H 0.000080 -0.003365 -0.030862 0.366563 -0.042898 -0.000357 13 H 0.000080 -0.003365 -0.030862 0.366563 -0.042898 -0.000357 14 O -0.066147 0.497820 -0.063351 0.005024 0.000381 0.000007 15 H 0.366640 -0.021931 0.001785 -0.000075 0.000001 0.000000 16 H 0.356053 -0.022349 0.002234 -0.000085 -0.000005 0.000000 17 H 0.356053 -0.022349 0.002234 -0.000085 -0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000080 2 C 0.000001 -0.000002 -0.000002 -0.000042 -0.000042 -0.003365 3 O -0.000040 -0.000007 -0.000007 0.002085 0.002085 -0.030862 4 C 0.004027 -0.004714 -0.004714 -0.034656 -0.034656 0.366563 5 C -0.027784 -0.036657 -0.036657 0.373247 0.373247 -0.042898 6 C 0.377133 0.378989 0.378989 -0.035424 -0.035424 -0.000357 7 H 0.554478 -0.028366 -0.028366 -0.002948 -0.002948 -0.000124 8 H -0.028366 0.565480 -0.030894 0.005257 -0.004542 0.005585 9 H -0.028366 -0.030894 0.565480 -0.004542 0.005257 -0.000575 10 H -0.002948 0.005257 -0.004542 0.581625 -0.034786 0.005877 11 H -0.002948 -0.004542 0.005257 -0.034786 0.581625 -0.006627 12 H -0.000124 0.005585 -0.000575 0.005877 -0.006627 0.594208 13 H -0.000124 -0.000575 0.005585 -0.006627 0.005877 -0.045000 14 O 0.000000 -0.000001 -0.000001 -0.000002 -0.000002 0.004111 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000013 17 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000004 13 14 15 16 17 1 C 0.000080 -0.066147 0.366640 0.356053 0.356053 2 C -0.003365 0.497820 -0.021931 -0.022349 -0.022349 3 O -0.030862 -0.063351 0.001785 0.002234 0.002234 4 C 0.366563 0.005024 -0.000075 -0.000085 -0.000085 5 C -0.042898 0.000381 0.000001 -0.000005 -0.000005 6 C -0.000357 0.000007 0.000000 0.000000 0.000000 7 H -0.000124 0.000000 0.000000 0.000000 0.000000 8 H -0.000575 -0.000001 0.000000 0.000000 0.000000 9 H 0.005585 -0.000001 0.000000 0.000000 0.000000 10 H -0.006627 -0.000002 0.000000 0.000000 0.000001 11 H 0.005877 -0.000002 0.000000 0.000001 0.000000 12 H -0.045000 0.004111 0.000002 -0.000013 0.000004 13 H 0.594208 0.004111 0.000002 0.000004 -0.000013 14 O 0.004111 8.072625 0.003051 0.001279 0.001279 15 H 0.000002 0.003051 0.498206 -0.023911 -0.023911 16 H 0.000004 0.001279 -0.023911 0.521098 -0.022532 17 H -0.000013 0.001279 -0.023911 -0.022532 0.521098 Mulliken charges: 1 1 C -0.514535 2 C 0.591981 3 O -0.522249 4 C -0.007960 5 C -0.276726 6 C -0.451523 7 H 0.155062 8 H 0.150445 9 H 0.150445 10 H 0.150937 11 H 0.150937 12 H 0.153390 13 H 0.153390 14 O -0.460186 15 H 0.200141 16 H 0.188225 17 H 0.188225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062057 2 C 0.591981 3 O -0.522249 4 C 0.298821 5 C 0.025148 6 C 0.004429 14 O -0.460186 Electronic spatial extent (au): = 1252.4419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7510 Y= -0.5045 Z= 0.0000 Tot= 1.8222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8081 YY= -34.4757 ZZ= -41.7034 XY= -3.0401 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1457 YY= 7.1867 ZZ= -0.0410 XY= -3.0401 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1467 YYY= -28.2090 ZZZ= 0.0000 XYY= 9.8315 XXY= 0.8425 XXZ= 0.0000 XZZ= 2.2366 YZZ= -2.4316 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3418 YYYY= -990.8444 ZZZZ= -65.0884 XXXY= 269.7350 XXXZ= 0.0000 YYYX= 249.9413 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.2063 XXZZ= -101.7171 YYZZ= -175.6344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 92.1499 N-N= 2.960845015905D+02 E-N=-1.401021293477D+03 KE= 3.432125817573D+02 Symmetry A' KE= 3.269691831067D+02 Symmetry A" KE= 1.624339865056D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Propyl 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 ,2,180.,0\C,5,1.54,4,109.47122063,3,-180.,0\H,6,1.09,5,109.47122063,4, -179.9999991,0\H,6,1.09,5,109.47122063,4,-60.,0\H,6,1.09,5,109.4712206 3,4,60.,0\H,5,1.09,4,109.47122063,3,-60.,0\H,5,1.09,4,109.47122063,3,6 0.,0\H,4,1.09,5,109.47122063,6,60.,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=-346.991007\RMSD=4.236e-09\Dipole=0.6888783,0 .,-0.198469\Quadrupole=-5.3126564,-0.0304745,5.3431309,0.,2.2602621,0. \PG=CS [SG(C5H2O2),X(H8)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:47:48 2019.