Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324249/Gau-7269.inp" -scrdir="/scratch/webmo-13362/324249/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7270. 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; ------------------- 2-Isopropoxypropane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 O 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 16 B17 11 A16 12 D15 0 H 16 B18 11 A17 12 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.49735 B10 1.49735 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.54 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.10956 A9 109.50287 A10 109.10956 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 -59.47035 D8 150.46602 D9 150.46602 D10 -59.47035 D11 60.52965 D12 -179.47035 D13 180. D14 180. D15 -60. D16 60. D17 60. D18 60. 16 tetrahedral angles replaced. 16 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 8 0 0.718715 1.218694 -0.490196 11 6 0 1.353735 0.925831 -1.814220 12 6 0 1.425694 2.225418 -2.637321 13 1 0 0.419829 2.619078 -2.783498 14 1 0 2.029478 2.960011 -2.104482 15 1 0 1.878706 2.017002 -3.606570 16 6 0 2.774866 0.369651 -1.607695 17 1 0 2.723934 -0.550186 -1.025110 18 1 0 3.227878 0.161235 -2.576944 19 1 0 3.378649 1.104244 -1.074856 20 1 0 0.749952 0.191238 -2.347059 21 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080995 10 O 1.497350 2.474563 2.703635 2.712232 3.419746 11 C 2.445640 3.733705 3.844956 4.160443 4.539293 12 C 3.733705 4.943188 5.072323 5.114948 5.838237 13 H 3.844956 5.072323 5.403278 5.082114 5.928879 14 H 4.160443 5.114948 5.082114 5.178419 6.111746 15 H 4.539293 5.838237 5.928879 6.111746 6.673366 16 C 3.228189 4.212423 3.939122 4.838759 4.972878 17 H 2.961988 3.781840 3.428677 4.597063 4.378854 18 H 4.133501 5.233968 4.993979 5.882545 5.931132 19 H 3.713481 4.412720 3.951722 4.905805 5.291309 20 H 2.471373 3.963361 4.263746 4.489012 4.564211 21 H 1.090000 2.163046 2.488748 3.059760 2.488748 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 O 2.489464 2.726898 3.430544 2.725835 0.000000 11 C 3.228189 2.961988 4.133501 3.713481 1.497350 12 C 4.212423 3.781840 5.233968 4.412720 2.474563 13 H 3.939122 3.428677 4.993979 3.951722 2.703635 14 H 4.838759 4.597063 5.882545 4.905805 2.712232 15 H 4.972878 4.378854 5.931132 5.291309 3.419746 16 C 4.381785 4.242927 5.117133 4.986895 2.489464 17 H 4.242927 4.251453 4.782727 4.983282 2.726898 18 H 5.117133 4.782727 5.828289 5.778838 3.430544 19 H 4.986895 4.983282 5.778838 5.428070 2.725835 20 H 2.871826 2.331944 3.656662 3.562356 2.122400 21 H 2.163046 2.488748 2.488748 3.059760 2.122400 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 2.163046 1.090000 0.000000 14 H 2.163046 1.090000 1.779963 0.000000 15 H 2.163046 1.090000 1.779963 1.779963 0.000000 16 C 1.540000 2.514809 3.462461 2.740870 2.740870 17 H 2.163046 3.462461 4.294772 3.737486 3.737486 18 H 2.163046 2.740870 3.737486 3.080996 2.514809 19 H 2.163046 2.740870 3.737486 2.514809 3.080996 20 H 1.090000 2.163046 2.488748 3.059760 2.488748 21 H 2.471373 3.963361 4.263746 4.489012 4.564211 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.163046 2.488748 2.488748 3.059760 0.000000 21 H 2.871826 2.331944 3.656662 3.562356 2.271554 21 21 H 0.000000 Stoichiometry C6H14O Framework group C2[C2(O),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807212 0.918530 -0.229439 2 6 0 -2.100137 1.303149 0.513536 3 1 0 -2.671476 0.402582 0.738592 4 1 0 -1.847081 1.814469 1.442306 5 1 0 -2.696978 1.964628 -0.114419 6 6 0 0.000000 2.190892 -0.547408 7 1 0 0.915123 1.918662 -1.073280 8 1 0 -0.596841 2.852371 -1.175363 9 1 0 0.253056 2.702212 0.381363 10 8 0 0.000000 0.000000 0.634719 11 6 0 0.807212 -0.918530 -0.229439 12 6 0 2.100137 -1.303149 0.513536 13 1 0 2.671476 -0.402582 0.738592 14 1 0 1.847081 -1.814469 1.442306 15 1 0 2.696978 -1.964628 -0.114419 16 6 0 0.000000 -2.190892 -0.547408 17 1 0 -0.915123 -1.918662 -1.073280 18 1 0 0.596841 -2.852371 -1.175363 19 1 0 -0.253056 -2.702212 0.381363 20 1 0 1.060268 -0.407211 -1.158210 21 1 0 -1.060268 0.407211 -1.158210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1175775 1.4928607 1.2891114 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2728127181 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 3.24D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (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) = -312.288992362 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 133 NOA= 29 NOB= 29 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= 21 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= 1.01D-13 3.33D-08 XBig12= 8.16D+00 7.46D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.01D-13 3.33D-08 XBig12= 6.64D-03 1.29D-02. 3 vectors produced by pass 2 Test12= 1.01D-13 3.33D-08 XBig12= 8.70D-06 1.07D-03. 3 vectors produced by pass 3 Test12= 1.01D-13 3.33D-08 XBig12= 4.18D-08 5.81D-05. 3 vectors produced by pass 4 Test12= 1.01D-13 3.33D-08 XBig12= 6.79D-11 2.72D-06. 3 vectors produced by pass 5 Test12= 1.01D-13 3.33D-08 XBig12= 1.12D-13 7.90D-08. 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 = 113.4929 Anisotropy = 72.1853 XX= 117.1852 YX= -23.1779 ZX= 17.2578 XY= -31.9618 YY= 110.7808 ZY= -27.6611 XZ= 14.2201 YZ= -29.4394 ZZ= 112.5127 Eigenvalues: 79.5824 99.2799 161.6164 2 C Isotropic = 165.9701 Anisotropy = 33.2341 XX= 180.4387 YX= -4.0850 ZX= -11.9850 XY= -8.9534 YY= 157.6835 ZY= -1.6670 XZ= -15.6123 YZ= -2.8735 ZZ= 159.7881 Eigenvalues: 149.6006 160.1836 188.1261 3 H Isotropic = 30.8755 Anisotropy = 7.8323 XX= 33.4535 YX= 3.4052 ZX= -2.6240 XY= 1.7737 YY= 31.3878 ZY= -0.2325 XZ= -2.7397 YZ= -1.4846 ZZ= 27.7851 Eigenvalues: 26.7105 29.8189 36.0970 4 H Isotropic = 31.0594 Anisotropy = 6.3830 XX= 29.9466 YX= -0.9611 ZX= -2.0446 XY= -0.3311 YY= 30.0383 ZY= 2.6651 XZ= -0.8258 YZ= 3.0007 ZZ= 33.1932 Eigenvalues: 28.3496 29.5139 35.3147 5 H Isotropic = 31.4094 Anisotropy = 8.4506 XX= 34.4322 YX= -3.4345 ZX= 1.5029 XY= -3.3919 YY= 30.7625 ZY= -2.2432 XZ= 1.1384 YZ= -1.6115 ZZ= 29.0333 Eigenvalues: 27.6410 29.5440 37.0431 6 C Isotropic = 166.7973 Anisotropy = 31.2277 XX= 168.7021 YX= 12.8164 ZX= 2.2544 XY= 14.5388 YY= 174.8835 ZY= -12.7043 XZ= 0.9750 YZ= -8.3011 ZZ= 156.8062 Eigenvalues: 148.6839 164.0921 187.6157 7 H Isotropic = 30.8226 Anisotropy = 6.4926 XX= 32.6190 YX= -0.4124 ZX= -3.8793 XY= 1.4213 YY= 30.9863 ZY= -1.3763 XZ= -3.6043 YZ= -0.6451 ZZ= 28.8625 Eigenvalues: 26.4735 30.8433 35.1510 8 H Isotropic = 31.4944 Anisotropy = 8.7604 XX= 29.9866 YX= -1.1245 ZX= 0.9742 XY= -1.6311 YY= 33.4227 ZY= -4.5564 XZ= 1.0743 YZ= -4.5153 ZZ= 31.0738 Eigenvalues: 27.5623 29.5862 37.3347 9 H Isotropic = 31.1718 Anisotropy = 6.1633 XX= 29.9559 YX= 1.8315 ZX= 1.8775 XY= 1.7791 YY= 32.6679 ZY= 2.9188 XZ= 0.4709 YZ= 2.0341 ZZ= 30.8917 Eigenvalues: 29.0379 29.1969 35.2807 10 O Isotropic = 220.6435 Anisotropy = 62.7606 XX= 208.2365 YX= -34.4256 ZX= 0.0000 XY= -42.6152 YY= 235.1311 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 218.5630 Eigenvalues: 180.8836 218.5630 262.4839 11 C Isotropic = 113.4929 Anisotropy = 72.1853 XX= 117.1852 YX= -23.1779 ZX= -17.2578 XY= -31.9618 YY= 110.7808 ZY= 27.6611 XZ= -14.2201 YZ= 29.4394 ZZ= 112.5127 Eigenvalues: 79.5824 99.2799 161.6164 12 C Isotropic = 165.9701 Anisotropy = 33.2341 XX= 180.4387 YX= -4.0850 ZX= 11.9850 XY= -8.9534 YY= 157.6835 ZY= 1.6670 XZ= 15.6123 YZ= 2.8735 ZZ= 159.7881 Eigenvalues: 149.6006 160.1836 188.1261 13 H Isotropic = 30.8755 Anisotropy = 7.8323 XX= 33.4535 YX= 3.4052 ZX= 2.6240 XY= 1.7737 YY= 31.3878 ZY= 0.2325 XZ= 2.7397 YZ= 1.4846 ZZ= 27.7851 Eigenvalues: 26.7105 29.8189 36.0970 14 H Isotropic = 31.0594 Anisotropy = 6.3830 XX= 29.9466 YX= -0.9611 ZX= 2.0446 XY= -0.3311 YY= 30.0383 ZY= -2.6651 XZ= 0.8258 YZ= -3.0007 ZZ= 33.1932 Eigenvalues: 28.3496 29.5139 35.3147 15 H Isotropic = 31.4094 Anisotropy = 8.4506 XX= 34.4322 YX= -3.4345 ZX= -1.5029 XY= -3.3919 YY= 30.7625 ZY= 2.2432 XZ= -1.1384 YZ= 1.6115 ZZ= 29.0333 Eigenvalues: 27.6410 29.5440 37.0431 16 C Isotropic = 166.7973 Anisotropy = 31.2277 XX= 168.7021 YX= 12.8164 ZX= -2.2544 XY= 14.5388 YY= 174.8835 ZY= 12.7043 XZ= -0.9750 YZ= 8.3011 ZZ= 156.8062 Eigenvalues: 148.6839 164.0921 187.6157 17 H Isotropic = 30.8226 Anisotropy = 6.4926 XX= 32.6190 YX= -0.4124 ZX= 3.8793 XY= 1.4213 YY= 30.9863 ZY= 1.3763 XZ= 3.6043 YZ= 0.6451 ZZ= 28.8625 Eigenvalues: 26.4735 30.8433 35.1510 18 H Isotropic = 31.4944 Anisotropy = 8.7604 XX= 29.9866 YX= -1.1245 ZX= -0.9742 XY= -1.6311 YY= 33.4227 ZY= 4.5564 XZ= -1.0743 YZ= 4.5153 ZZ= 31.0738 Eigenvalues: 27.5623 29.5862 37.3347 19 H Isotropic = 31.1718 Anisotropy = 6.1633 XX= 29.9559 YX= 1.8315 ZX= -1.8775 XY= 1.7791 YY= 32.6679 ZY= -2.9188 XZ= -0.4709 YZ= -2.0341 ZZ= 30.8917 Eigenvalues: 29.0379 29.1969 35.2807 20 H Isotropic = 28.5966 Anisotropy = 3.4619 XX= 28.2642 YX= -0.8531 ZX= -2.6140 XY= -1.7261 YY= 29.1937 ZY= 1.1673 XZ= -1.6175 YZ= -1.2864 ZZ= 28.3319 Eigenvalues: 25.8881 28.9971 30.9045 21 H Isotropic = 28.5966 Anisotropy = 3.4619 XX= 28.2642 YX= -0.8531 ZX= 2.6140 XY= -1.7261 YY= 29.1937 ZY= -1.1673 XZ= 1.6175 YZ= 1.2864 ZZ= 28.3319 Eigenvalues: 25.8881 28.9971 30.9045 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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13258 -10.23141 -10.23140 -10.17026 -10.17026 Alpha occ. eigenvalues -- -10.17016 -10.17016 -0.98279 -0.78417 -0.74722 Alpha occ. eigenvalues -- -0.68304 -0.68052 -0.58173 -0.56843 -0.48666 Alpha occ. eigenvalues -- -0.45487 -0.43462 -0.41641 -0.41539 -0.40211 Alpha occ. eigenvalues -- -0.38464 -0.38426 -0.36151 -0.36108 -0.35008 Alpha occ. eigenvalues -- -0.33629 -0.32829 -0.30127 -0.23954 Alpha virt. eigenvalues -- 0.07984 0.11196 0.11531 0.12927 0.13351 Alpha virt. eigenvalues -- 0.14899 0.16247 0.16703 0.18180 0.18574 Alpha virt. eigenvalues -- 0.19061 0.19745 0.19979 0.20741 0.21232 Alpha virt. eigenvalues -- 0.22605 0.24838 0.25326 0.25933 0.27436 Alpha virt. eigenvalues -- 0.49638 0.50234 0.52951 0.53327 0.55169 Alpha virt. eigenvalues -- 0.56758 0.58638 0.58939 0.60362 0.61167 Alpha virt. eigenvalues -- 0.67396 0.68006 0.70720 0.72521 0.76304 Alpha virt. eigenvalues -- 0.76924 0.77628 0.81135 0.84451 0.88642 Alpha virt. eigenvalues -- 0.89490 0.90394 0.90688 0.91969 0.92335 Alpha virt. eigenvalues -- 0.92979 0.93426 0.95298 0.96801 0.97467 Alpha virt. eigenvalues -- 0.98010 1.01400 1.01666 1.04392 1.11234 Alpha virt. eigenvalues -- 1.15261 1.32871 1.33214 1.34714 1.42973 Alpha virt. eigenvalues -- 1.43118 1.55091 1.55806 1.66747 1.69570 Alpha virt. eigenvalues -- 1.70062 1.78118 1.78564 1.81106 1.82649 Alpha virt. eigenvalues -- 1.88662 1.91722 1.92844 1.96448 2.01529 Alpha virt. eigenvalues -- 2.03557 2.04783 2.09598 2.14297 2.15194 Alpha virt. eigenvalues -- 2.20366 2.20902 2.23760 2.24272 2.26405 Alpha virt. eigenvalues -- 2.26542 2.28977 2.41378 2.47423 2.48469 Alpha virt. eigenvalues -- 2.52703 2.54336 2.57104 2.71519 2.75061 Alpha virt. eigenvalues -- 2.78836 2.98069 3.87660 4.17175 4.20656 Alpha virt. eigenvalues -- 4.29267 4.29799 4.52983 4.53838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725229 0.383637 -0.027818 -0.029075 -0.028155 0.367695 2 C 0.383637 5.115199 0.366551 0.372430 0.358754 -0.063821 3 H -0.027818 0.366551 0.560304 -0.028172 -0.026712 0.006021 4 H -0.029075 0.372430 -0.028172 0.556241 -0.029593 -0.008826 5 H -0.028155 0.358754 -0.026712 -0.029593 0.582709 0.000547 6 C 0.367695 -0.063821 0.006021 -0.008826 0.000547 5.164975 7 H -0.030087 0.005519 -0.000214 -0.000036 -0.000036 0.368376 8 H -0.024774 -0.001464 -0.000154 0.000296 0.001186 0.345882 9 H -0.029412 -0.007322 -0.000031 0.005873 0.000026 0.370354 10 O 0.210990 -0.039400 0.002404 -0.000030 0.002735 -0.043801 11 C -0.005593 0.003915 -0.000148 -0.000060 -0.000179 -0.008290 12 C 0.003915 -0.000206 -0.000004 0.000009 0.000003 0.000036 13 H -0.000148 -0.000004 -0.000001 0.000002 0.000000 0.000129 14 H -0.000060 0.000009 0.000002 -0.000001 0.000000 -0.000007 15 H -0.000179 0.000003 0.000000 0.000000 0.000000 0.000002 16 C -0.008290 0.000036 0.000129 -0.000007 0.000002 0.000159 17 H 0.001507 -0.000363 0.000178 0.000002 0.000012 0.000023 18 H 0.000214 -0.000001 0.000005 0.000000 0.000000 0.000014 19 H -0.000223 0.000013 0.000050 0.000003 0.000001 0.000001 20 H -0.007951 0.000143 0.000061 -0.000002 0.000032 0.003349 21 H 0.360448 -0.047722 -0.004491 0.005958 -0.001544 -0.062749 7 8 9 10 11 12 1 C -0.030087 -0.024774 -0.029412 0.210990 -0.005593 0.003915 2 C 0.005519 -0.001464 -0.007322 -0.039400 0.003915 -0.000206 3 H -0.000214 -0.000154 -0.000031 0.002404 -0.000148 -0.000004 4 H -0.000036 0.000296 0.005873 -0.000030 -0.000060 0.000009 5 H -0.000036 0.001186 0.000026 0.002735 -0.000179 0.000003 6 C 0.368376 0.345882 0.370354 -0.043801 -0.008290 0.000036 7 H 0.569659 -0.028193 -0.027989 -0.001566 0.001507 -0.000363 8 H -0.028193 0.593431 -0.028151 0.003251 0.000214 -0.000001 9 H -0.027989 -0.028151 0.555311 0.000838 -0.000223 0.000013 10 O -0.001566 0.003251 0.000838 8.310951 0.210990 -0.039400 11 C 0.001507 0.000214 -0.000223 0.210990 4.725229 0.383637 12 C -0.000363 -0.000001 0.000013 -0.039400 0.383637 5.115199 13 H 0.000178 0.000005 0.000050 0.002404 -0.027818 0.366551 14 H 0.000002 0.000000 0.000003 -0.000030 -0.029075 0.372430 15 H 0.000012 0.000000 0.000001 0.002735 -0.028155 0.358754 16 C 0.000023 0.000014 0.000001 -0.043801 0.367695 -0.063821 17 H -0.000015 0.000001 0.000000 -0.001566 -0.030087 0.005519 18 H 0.000001 -0.000001 0.000000 0.003251 -0.024774 -0.001464 19 H 0.000000 0.000000 0.000001 0.000838 -0.029412 -0.007322 20 H 0.003665 -0.000545 0.000069 -0.034931 0.360448 -0.047722 21 H -0.004031 0.001456 0.005935 -0.034931 -0.007951 0.000143 13 14 15 16 17 18 1 C -0.000148 -0.000060 -0.000179 -0.008290 0.001507 0.000214 2 C -0.000004 0.000009 0.000003 0.000036 -0.000363 -0.000001 3 H -0.000001 0.000002 0.000000 0.000129 0.000178 0.000005 4 H 0.000002 -0.000001 0.000000 -0.000007 0.000002 0.000000 5 H 0.000000 0.000000 0.000000 0.000002 0.000012 0.000000 6 C 0.000129 -0.000007 0.000002 0.000159 0.000023 0.000014 7 H 0.000178 0.000002 0.000012 0.000023 -0.000015 0.000001 8 H 0.000005 0.000000 0.000000 0.000014 0.000001 -0.000001 9 H 0.000050 0.000003 0.000001 0.000001 0.000000 0.000000 10 O 0.002404 -0.000030 0.002735 -0.043801 -0.001566 0.003251 11 C -0.027818 -0.029075 -0.028155 0.367695 -0.030087 -0.024774 12 C 0.366551 0.372430 0.358754 -0.063821 0.005519 -0.001464 13 H 0.560304 -0.028172 -0.026712 0.006021 -0.000214 -0.000154 14 H -0.028172 0.556241 -0.029593 -0.008826 -0.000036 0.000296 15 H -0.026712 -0.029593 0.582709 0.000547 -0.000036 0.001186 16 C 0.006021 -0.008826 0.000547 5.164975 0.368376 0.345882 17 H -0.000214 -0.000036 -0.000036 0.368376 0.569659 -0.028193 18 H -0.000154 0.000296 0.001186 0.345882 -0.028193 0.593431 19 H -0.000031 0.005873 0.000026 0.370354 -0.027989 -0.028151 20 H -0.004491 0.005958 -0.001544 -0.062749 -0.004031 0.001456 21 H 0.000061 -0.000002 0.000032 0.003349 0.003665 -0.000545 19 20 21 1 C -0.000223 -0.007951 0.360448 2 C 0.000013 0.000143 -0.047722 3 H 0.000050 0.000061 -0.004491 4 H 0.000003 -0.000002 0.005958 5 H 0.000001 0.000032 -0.001544 6 C 0.000001 0.003349 -0.062749 7 H 0.000000 0.003665 -0.004031 8 H 0.000000 -0.000545 0.001456 9 H 0.000001 0.000069 0.005935 10 O 0.000838 -0.034931 -0.034931 11 C -0.029412 0.360448 -0.007951 12 C -0.007322 -0.047722 0.000143 13 H -0.000031 -0.004491 0.000061 14 H 0.005873 0.005958 -0.000002 15 H 0.000026 -0.001544 0.000032 16 C 0.370354 -0.062749 0.003349 17 H -0.027989 -0.004031 0.003665 18 H -0.028151 0.001456 -0.000545 19 H 0.555311 0.005935 0.000069 20 H 0.005935 0.661208 0.000863 21 H 0.000069 0.000863 0.661208 Mulliken charges: 1 1 C 0.138132 2 C -0.445906 3 H 0.152040 4 H 0.154990 5 H 0.140213 6 C -0.440067 7 H 0.143587 8 H 0.137549 9 H 0.154652 10 O -0.511933 11 C 0.138132 12 C -0.445906 13 H 0.152040 14 H 0.154990 15 H 0.140213 16 C -0.440067 17 H 0.143587 18 H 0.137549 19 H 0.154652 20 H 0.120777 21 H 0.120777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258909 2 C 0.001336 6 C -0.004279 10 O -0.511933 11 C 0.258909 12 C 0.001336 16 C -0.004279 Electronic spatial extent (au): = 1052.6644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3854 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0041 YY= -44.5694 ZZ= -46.7762 XY= -1.6463 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4458 YY= 0.8805 ZZ= -1.3263 XY= -1.6463 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2617 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7595 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.5747 XYZ= 1.3604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -546.6072 YYYY= -746.2630 ZZZZ= -157.7147 XXXY= 151.6256 XXXZ= 0.0000 YYYX= 140.4610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -210.9952 XXZZ= -115.9347 YYZZ= -144.6604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.4996 N-N= 3.322728127181D+02 E-N=-1.389381898299D+03 KE= 3.091445937799D+02 Symmetry A KE= 1.841329550649D+02 Symmetry B KE= 1.250116387150D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H14O1\AVANAARTSEN\25-Jan-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\2-Isopropoxypropane\\0,1 \C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.47122063,3,120.,0\H ,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,179.9999991 ,0\H,6,1.09,1,109.47122063,2,179.9999991,0\H,6,1.09,1,109.47122063,2,- 60.,0\H,6,1.09,1,109.47122063,2,60.,0\O,1,1.497350338,2,109.1095554,3, -59.47034878,0\C,10,1.497350338,1,109.5028675,2,150.4660216,0\C,11,1.5 4,10,109.1095554,1,150.4660216,0\H,12,1.09,11,109.47122063,10,-59.4703 4878,0\H,12,1.09,11,109.47122063,10,60.52965122,0\H,12,1.09,11,109.471 22063,10,-179.4703488,0\C,11,1.54,12,109.47122063,13,180.,0\H,16,1.09, 11,109.47122063,12,180.,0\H,16,1.09,11,109.47122063,12,-60.,0\H,16,1.0 9,11,109.47122063,12,60.,0\H,11,1.09,12,109.47122063,13,60.,0\H,1,1.09 ,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-312.28 89924\RMSD=5.827e-09\Dipole=-0.0263954,-0.4767081,-0.2629691\Quadrupol e=0.0172003,-0.5754292,0.5582289,0.5074876,-1.0206742,-0.7953885\PG=C0 2 [C2(O1),X(C6H14)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 43.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 10:41:23 2019.