Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/341936/Gau-14115.inp" -scrdir="/scratch/webmo-13362/341936/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14116. 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 28-Feb-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; ------ C6H14O ------ 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 1.5 B10 1.5 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 109.47122 A9 109.47122 A10 109.47122 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 -60. D8 180. D9 0. D10 60. D11 180. D12 -60. D13 180. D14 180. D15 -60. D16 60. D17 -60. D18 60. 19 tetrahedral angles replaced. 19 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 0.707107 1.224745 -0.500000 11 6 0 0.707107 1.224745 -2.000000 12 6 0 -0.018856 -0.032660 -2.513333 13 1 0 -1.046518 -0.032660 -2.150000 14 1 0 -0.018856 -0.032660 -3.603333 15 1 0 0.494975 -0.922641 -2.150000 16 6 0 2.159033 1.224745 -2.513333 17 1 0 2.672864 2.114726 -2.150000 18 1 0 2.672864 0.334764 -2.150000 19 1 0 2.159033 1.224745 -3.603333 20 1 0 0.193276 2.114726 -2.363333 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 3.080996 10 O 1.500000 2.482257 2.716389 2.716389 3.426188 11 C 2.449490 3.812034 4.103507 4.103507 4.604212 12 C 2.513616 4.053509 4.539076 4.539076 4.526251 13 H 2.391394 3.835670 4.553328 4.191006 4.177112 14 H 3.603531 5.143472 5.605323 5.605323 5.594942 15 H 2.391394 3.835670 4.191006 4.553328 4.177112 16 C 3.532459 4.752992 4.720905 5.173317 5.578818 17 H 4.029735 5.023183 4.858834 5.299484 5.967646 18 H 3.446559 4.568628 4.387285 5.185827 5.299484 19 H 4.375549 5.710981 5.753553 6.130224 6.476082 20 H 3.177226 4.443583 4.834533 4.494935 5.266186 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 2.482257 2.716389 3.426188 2.716389 0.000000 11 C 2.893372 2.513716 3.877985 3.267838 1.500000 12 C 2.460641 1.697897 3.179743 3.197973 2.482257 13 H 1.686446 0.681371 2.362202 2.386685 2.716389 14 H 3.406296 2.460641 4.055975 4.070283 3.426188 15 H 2.705618 2.222731 3.171162 3.652506 2.716389 16 C 4.305696 3.920092 5.203009 4.765637 2.482257 17 H 4.915754 4.667419 5.877505 5.197769 2.716389 18 H 4.450240 4.174302 5.197769 5.081837 2.716389 19 H 4.907863 4.305696 5.780265 5.389941 3.426188 20 H 3.255957 2.785023 4.311442 3.325698 2.127933 21 H 2.163046 2.488748 2.488748 3.059760 2.127933 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 3.080995 20 H 1.090000 2.163046 2.488748 2.488748 3.059760 21 H 2.681063 2.375133 2.522274 3.393576 1.787065 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 3.059760 2.488748 0.000000 21 H 3.435296 4.108755 3.058366 4.204326 3.623675 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051655 -0.134391 0.285815 2 6 0 2.341551 -0.973760 0.228990 3 1 0 2.152062 -1.960218 0.652186 4 1 0 2.661503 -1.078503 -0.807716 5 1 0 3.124065 -0.476659 0.802280 6 6 0 1.319374 1.259320 -0.312095 7 1 0 0.406396 1.853419 -0.271874 8 1 0 2.101889 1.756421 0.261195 9 1 0 1.639326 1.154578 -1.348801 10 8 0 -0.025200 -0.818475 -0.503116 11 6 0 -1.281591 -0.000907 -0.447767 12 6 0 -1.035950 1.260999 0.400086 13 1 0 -0.237809 1.851391 -0.049924 14 1 0 -1.948928 1.855098 0.440306 15 1 0 -0.747250 0.969675 1.409978 16 6 0 -2.409240 -0.835039 0.188027 17 1 0 -2.583103 -1.728206 -0.412076 18 1 0 -2.120540 -1.126362 1.197919 19 1 0 -3.322218 -0.240940 0.228247 20 1 0 -1.570291 0.290416 -1.457659 21 1 0 0.731703 -0.029648 1.322521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3115712 1.7793180 1.4226075 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6801572883 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 133 RedAO= T EigKep= 1.82D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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. 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) = -312.113887331 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0077 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= 1.08D+01 1.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.01D-13 3.33D-08 XBig12= 1.12D-02 2.53D-02. 3 vectors produced by pass 2 Test12= 1.01D-13 3.33D-08 XBig12= 1.64D-05 9.08D-04. 3 vectors produced by pass 3 Test12= 1.01D-13 3.33D-08 XBig12= 2.82D-08 4.24D-05. 3 vectors produced by pass 4 Test12= 1.01D-13 3.33D-08 XBig12= 5.51D-11 2.60D-06. 3 vectors produced by pass 5 Test12= 1.01D-13 3.33D-08 XBig12= 1.27D-13 6.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 112.9526 Anisotropy = 52.2536 XX= 126.3955 YX= 18.8298 ZX= 23.3027 XY= 7.9062 YY= 119.4276 ZY= 11.2724 XZ= 20.5386 YZ= 12.1680 ZZ= 93.0346 Eigenvalues: 81.5305 109.5389 147.7883 2 C Isotropic = 167.4511 Anisotropy = 31.5203 XX= 177.0797 YX= -15.0951 ZX= 4.9829 XY= -12.6552 YY= 171.3051 ZY= 0.5563 XZ= 2.1233 YZ= 2.3325 ZZ= 153.9684 Eigenvalues: 152.3916 161.4970 188.4647 3 H Isotropic = 30.9380 Anisotropy = 8.6952 XX= 29.5502 YX= -2.6529 ZX= 0.5464 XY= -0.9424 YY= 35.0291 ZY= -3.5348 XZ= 0.1358 YZ= -2.8228 ZZ= 28.2346 Eigenvalues: 26.9276 29.1515 36.7348 4 H Isotropic = 31.1144 Anisotropy = 6.5417 XX= 31.3946 YX= -2.1557 ZX= -3.2038 XY= -2.1484 YY= 29.4640 ZY= 1.7368 XZ= -2.0171 YZ= 0.5866 ZZ= 32.4847 Eigenvalues: 28.0009 29.8668 35.4756 5 H Isotropic = 31.4839 Anisotropy = 8.0017 XX= 34.8881 YX= 0.4153 ZX= 3.9507 XY= 0.0031 YY= 29.7234 ZY= 0.4884 XZ= 3.3234 YZ= 0.6040 ZZ= 29.8400 Eigenvalues: 27.8559 29.7774 36.8183 6 C Isotropic = 142.8813 Anisotropy = 42.0183 XX= 151.6262 YX= 1.0956 ZX= -19.8245 XY= -6.2965 YY= 161.8507 ZY= -20.9442 XZ= -8.5712 YZ= -22.5585 ZZ= 115.1670 Eigenvalues: 102.5095 155.2408 170.8935 7 H Isotropic = 19.6226 Anisotropy = 33.6958 XX= 39.1306 YX= -1.0529 ZX= -11.0930 XY= -4.9039 YY= 13.9839 ZY= -2.3402 XZ= -9.0563 YZ= -3.8097 ZZ= 5.7532 Eigenvalues: 1.7790 15.0023 42.0864 8 H Isotropic = 30.9174 Anisotropy = 6.8741 XX= 31.8803 YX= 2.8542 ZX= 1.8304 XY= 2.3653 YY= 33.5560 ZY= 0.6479 XZ= -0.7973 YZ= 0.0323 ZZ= 27.3158 Eigenvalues: 27.2576 29.9944 35.5001 9 H Isotropic = 30.6905 Anisotropy = 6.0559 XX= 31.1068 YX= 0.1919 ZX= -4.3204 XY= 0.8775 YY= 30.0967 ZY= -3.8016 XZ= -0.7719 YZ= -1.5848 ZZ= 30.8680 Eigenvalues: 27.2309 30.1128 34.7278 10 O Isotropic = 243.9329 Anisotropy = 47.2928 XX= 266.3168 YX= 3.3032 ZX= 16.7000 XY= 11.5738 YY= 228.1673 ZY= 21.4803 XZ= 14.2960 YZ= -2.4197 ZZ= 237.3147 Eigenvalues: 222.0445 234.2928 275.4615 11 C Isotropic = 115.7068 Anisotropy = 71.7229 XX= 144.4408 YX= -29.2995 ZX= -1.1460 XY= -28.2617 YY= 119.6662 ZY= -0.0800 XZ= -5.3527 YZ= 2.2150 ZZ= 83.0134 Eigenvalues: 82.8334 100.7650 163.5221 12 C Isotropic = 155.7820 Anisotropy = 28.3661 XX= 158.3966 YX= 16.4128 ZX= -2.8460 XY= 13.4878 YY= 156.9854 ZY= 9.3604 XZ= -3.2696 YZ= 15.0581 ZZ= 151.9639 Eigenvalues: 135.1397 157.5135 174.6927 13 H Isotropic = 18.6779 Anisotropy = 35.9595 XX= 38.8389 YX= -1.3354 ZX= -11.8843 XY= 3.1096 YY= 13.0379 ZY= -4.8797 XZ= -11.8316 YZ= -3.3544 ZZ= 4.1571 Eigenvalues: -0.5117 13.8945 42.6509 14 H Isotropic = 31.8960 Anisotropy = 6.7998 XX= 33.2339 YX= -3.0172 ZX= -0.4180 XY= -2.0309 YY= 33.9339 ZY= 0.9536 XZ= -1.4874 YZ= 1.4521 ZZ= 28.5203 Eigenvalues: 28.2215 31.0374 36.4292 15 H Isotropic = 29.8004 Anisotropy = 3.0768 XX= 30.6084 YX= -2.0609 ZX= -1.4624 XY= -1.6176 YY= 28.0418 ZY= 2.2724 XZ= 1.5582 YZ= 0.0567 ZZ= 30.7509 Eigenvalues: 26.7974 30.7522 31.8516 16 C Isotropic = 164.2943 Anisotropy = 32.9185 XX= 174.8585 YX= 10.6238 ZX= -7.0437 XY= 9.9963 YY= 167.6865 ZY= -5.7472 XZ= -12.1697 YZ= -8.8538 ZZ= 150.3380 Eigenvalues: 146.2776 160.3654 186.2400 17 H Isotropic = 30.7825 Anisotropy = 8.5628 XX= 30.2586 YX= 4.1443 ZX= 0.9480 XY= 2.9730 YY= 33.2049 ZY= 3.5079 XZ= 0.5567 YZ= 1.7734 ZZ= 28.8840 Eigenvalues: 27.1306 28.7258 36.4910 18 H Isotropic = 31.0622 Anisotropy = 5.3281 XX= 30.1874 YX= 1.7392 ZX= -0.9348 XY= 0.8933 YY= 30.0437 ZY= -2.8605 XZ= 0.1500 YZ= -2.1167 ZZ= 32.9554 Eigenvalues: 28.1416 30.4307 34.6143 19 H Isotropic = 31.5442 Anisotropy = 8.4768 XX= 36.9712 YX= -1.2098 ZX= -0.5407 XY= -1.0531 YY= 29.9399 ZY= 0.1361 XZ= -0.7332 YZ= 0.3193 ZZ= 27.7215 Eigenvalues: 27.6673 29.7699 37.1954 20 H Isotropic = 27.8319 Anisotropy = 5.3221 XX= 29.0791 YX= -0.9095 ZX= 3.0383 XY= -1.0988 YY= 25.7440 ZY= -2.5867 XZ= 0.5745 YZ= -1.0138 ZZ= 28.6726 Eigenvalues: 24.8825 27.2332 31.3800 21 H Isotropic = 27.4860 Anisotropy = 4.4992 XX= 29.4338 YX= -1.7967 ZX= 2.5325 XY= -1.5725 YY= 24.4455 ZY= 1.2856 XZ= 0.1047 YZ= 1.0978 ZZ= 28.5787 Eigenvalues: 23.4633 28.5092 30.4855 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) (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 -- -19.13234 -10.23239 -10.23217 -10.17214 -10.16915 Alpha occ. eigenvalues -- -10.15564 -10.15542 -0.98530 -0.79755 -0.77731 Alpha occ. eigenvalues -- -0.71563 -0.66238 -0.59816 -0.57756 -0.51530 Alpha occ. eigenvalues -- -0.49043 -0.44566 -0.42996 -0.40644 -0.39791 Alpha occ. eigenvalues -- -0.38949 -0.37588 -0.36804 -0.35505 -0.34849 Alpha occ. eigenvalues -- -0.34512 -0.29531 -0.25280 -0.23436 Alpha virt. eigenvalues -- 0.08611 0.09631 0.11748 0.12360 0.14177 Alpha virt. eigenvalues -- 0.15269 0.15725 0.17325 0.18116 0.18990 Alpha virt. eigenvalues -- 0.19331 0.19768 0.20170 0.21481 0.22204 Alpha virt. eigenvalues -- 0.23099 0.25050 0.26266 0.28141 0.43283 Alpha virt. eigenvalues -- 0.47688 0.49362 0.53992 0.54709 0.55011 Alpha virt. eigenvalues -- 0.56421 0.58340 0.59494 0.59902 0.63291 Alpha virt. eigenvalues -- 0.65176 0.68933 0.71820 0.72266 0.77375 Alpha virt. eigenvalues -- 0.78162 0.80717 0.83692 0.87646 0.88792 Alpha virt. eigenvalues -- 0.90158 0.91095 0.92110 0.92519 0.93121 Alpha virt. eigenvalues -- 0.93292 0.94058 0.97521 0.98370 0.98510 Alpha virt. eigenvalues -- 0.99346 1.05291 1.09776 1.16153 1.26236 Alpha virt. eigenvalues -- 1.31246 1.32074 1.38518 1.38752 1.43216 Alpha virt. eigenvalues -- 1.47910 1.55115 1.59182 1.59508 1.67480 Alpha virt. eigenvalues -- 1.75211 1.77652 1.80448 1.82392 1.83079 Alpha virt. eigenvalues -- 1.88611 1.92383 1.93139 1.97709 2.00512 Alpha virt. eigenvalues -- 2.02579 2.05864 2.09245 2.15354 2.17070 Alpha virt. eigenvalues -- 2.21559 2.22852 2.23890 2.25787 2.26320 Alpha virt. eigenvalues -- 2.29557 2.40226 2.41706 2.47956 2.52448 Alpha virt. eigenvalues -- 2.56433 2.60542 2.64004 2.74767 2.76030 Alpha virt. eigenvalues -- 2.79686 2.96496 3.95181 4.20719 4.23658 Alpha virt. eigenvalues -- 4.32818 4.38653 4.52922 4.58341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745969 0.382331 -0.027542 -0.027513 -0.026943 0.349910 2 C 0.382331 5.107795 0.365209 0.368464 0.360905 -0.047856 3 H -0.027542 0.365209 0.561019 -0.028299 -0.027629 0.006106 4 H -0.027513 0.368464 -0.028299 0.555620 -0.028114 -0.009802 5 H -0.026943 0.360905 -0.027629 -0.028114 0.575201 -0.001825 6 C 0.349910 -0.047856 0.006106 -0.009802 -0.001825 5.496731 7 H -0.050795 0.007107 -0.000305 -0.000083 -0.000064 0.463373 8 H -0.024217 -0.003429 -0.000072 0.000443 0.002519 0.329593 9 H -0.029765 -0.007417 0.000039 0.005783 0.000281 0.341685 10 O 0.228292 -0.039140 0.001762 0.001281 0.002520 -0.043848 11 C -0.029948 0.005270 -0.000242 -0.000067 -0.000177 -0.011462 12 C -0.008744 -0.000163 0.000145 0.000012 0.000083 -0.156007 13 H -0.003432 -0.000969 0.000032 0.000060 0.000020 -0.183789 14 H 0.001872 -0.000035 0.000000 0.000001 -0.000001 0.006833 15 H -0.006841 0.000660 -0.000043 -0.000018 0.000010 0.005395 16 C -0.000665 -0.000246 0.000022 0.000009 0.000004 -0.000670 17 H -0.000198 0.000018 -0.000006 0.000000 0.000000 0.000052 18 H 0.000996 -0.000067 0.000014 -0.000002 0.000001 0.000078 19 H -0.000044 0.000003 0.000000 0.000000 0.000000 0.000037 20 H 0.003069 -0.000079 0.000007 -0.000039 0.000003 0.001701 21 H 0.369122 -0.048279 -0.004696 0.006045 0.000035 -0.078137 7 8 9 10 11 12 1 C -0.050795 -0.024217 -0.029765 0.228292 -0.029948 -0.008744 2 C 0.007107 -0.003429 -0.007417 -0.039140 0.005270 -0.000163 3 H -0.000305 -0.000072 0.000039 0.001762 -0.000242 0.000145 4 H -0.000083 0.000443 0.005783 0.001281 -0.000067 0.000012 5 H -0.000064 0.002519 0.000281 0.002520 -0.000177 0.000083 6 C 0.463373 0.329593 0.341685 -0.043848 -0.011462 -0.156007 7 H 0.684959 -0.034951 -0.028943 -0.005352 0.009155 -0.172216 8 H -0.034951 0.587429 -0.017270 0.003031 0.000881 0.005012 9 H -0.028943 -0.017270 0.562448 0.001420 -0.000317 0.006523 10 O -0.005352 0.003031 0.001420 8.307858 0.218672 -0.039072 11 C 0.009155 0.000881 -0.000317 0.218672 4.720018 0.362755 12 C -0.172216 0.005012 0.006523 -0.039072 0.362755 5.466232 13 H -0.048977 0.011486 0.008091 0.006051 -0.044351 0.441845 14 H 0.004735 -0.000208 -0.000246 0.002499 -0.023151 0.327990 15 H 0.007020 -0.000936 0.000197 -0.002525 -0.032186 0.375840 16 C -0.001581 0.000010 0.000087 -0.043711 0.376753 -0.051593 17 H 0.000053 0.000000 -0.000004 0.000826 -0.029983 0.005996 18 H 0.000029 -0.000001 -0.000001 0.000890 -0.028162 -0.008463 19 H 0.000076 -0.000001 -0.000002 0.003233 -0.024897 -0.002832 20 H 0.003689 -0.000085 -0.000204 -0.037893 0.375905 -0.051182 21 H -0.006324 0.002788 0.006285 -0.040049 -0.007527 -0.005447 13 14 15 16 17 18 1 C -0.003432 0.001872 -0.006841 -0.000665 -0.000198 0.000996 2 C -0.000969 -0.000035 0.000660 -0.000246 0.000018 -0.000067 3 H 0.000032 0.000000 -0.000043 0.000022 -0.000006 0.000014 4 H 0.000060 0.000001 -0.000018 0.000009 0.000000 -0.000002 5 H 0.000020 -0.000001 0.000010 0.000004 0.000000 0.000001 6 C -0.183789 0.006833 0.005395 -0.000670 0.000052 0.000078 7 H -0.048977 0.004735 0.007020 -0.001581 0.000053 0.000029 8 H 0.011486 -0.000208 -0.000936 0.000010 0.000000 -0.000001 9 H 0.008091 -0.000246 0.000197 0.000087 -0.000004 -0.000001 10 O 0.006051 0.002499 -0.002525 -0.043711 0.000826 0.000890 11 C -0.044351 -0.023151 -0.032186 0.376753 -0.029983 -0.028162 12 C 0.441845 0.327990 0.375840 -0.051593 0.005996 -0.008463 13 H 0.708972 -0.017364 -0.045724 0.008904 -0.000327 -0.000066 14 H -0.017364 0.592400 -0.024098 -0.004266 0.000039 0.000131 15 H -0.045724 -0.024098 0.565443 -0.008479 0.000029 0.005518 16 C 0.008904 -0.004266 -0.008479 5.134114 0.368569 0.368368 17 H -0.000327 0.000039 0.000029 0.368569 0.562598 -0.028411 18 H -0.000066 0.000131 0.005518 0.368368 -0.028411 0.565942 19 H -0.000337 0.002720 0.000456 0.346145 -0.028432 -0.027355 20 H -0.010877 -0.000317 0.005883 -0.063363 -0.003599 0.005745 21 H 0.006463 -0.000127 -0.002238 0.002954 -0.000005 -0.000468 19 20 21 1 C -0.000044 0.003069 0.369122 2 C 0.000003 -0.000079 -0.048279 3 H 0.000000 0.000007 -0.004696 4 H 0.000000 -0.000039 0.006045 5 H 0.000000 0.000003 0.000035 6 C 0.000037 0.001701 -0.078137 7 H 0.000076 0.003689 -0.006324 8 H -0.000001 -0.000085 0.002788 9 H -0.000002 -0.000204 0.006285 10 O 0.003233 -0.037893 -0.040049 11 C -0.024897 0.375905 -0.007527 12 C -0.002832 -0.051182 -0.005447 13 H -0.000337 -0.010877 0.006463 14 H 0.002720 -0.000317 -0.000127 15 H 0.000456 0.005883 -0.002238 16 C 0.346145 -0.063363 0.002954 17 H -0.028432 -0.003599 -0.000005 18 H -0.027355 0.005745 -0.000468 19 H 0.591047 0.002313 -0.000160 20 H 0.002313 0.640906 -0.000747 21 H -0.000160 -0.000747 0.675003 Mulliken charges: 1 1 C 0.155087 2 C -0.450082 3 H 0.154478 4 H 0.156221 5 H 0.143171 6 C -0.468098 7 H 0.169397 8 H 0.137977 9 H 0.151329 10 O -0.526747 11 C 0.163058 12 C -0.496715 13 H 0.164288 14 H 0.130594 15 H 0.156635 16 C -0.431366 17 H 0.152785 18 H 0.145285 19 H 0.138030 20 H 0.129163 21 H 0.125509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280596 2 C 0.003788 6 C -0.009395 10 O -0.526747 11 C 0.292221 12 C -0.045198 16 C 0.004734 Electronic spatial extent (au): = 946.5818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0366 Y= 1.3949 Z= 0.7395 Tot= 1.5792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5590 YY= -47.4377 ZZ= -45.9631 XY= -0.2016 XZ= 1.3531 YZ= -1.1571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4276 YY= -1.4511 ZZ= 0.0235 XY= -0.2016 XZ= 1.3531 YZ= -1.1571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6517 YYY= -1.8720 ZZZ= -1.9372 XYY= -0.1865 XXY= -1.9245 XXZ= -1.9695 XZZ= 0.4208 YZZ= -0.9040 YYZ= -0.2958 XYZ= 0.6880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.0239 YYYY= -330.4089 ZZZZ= -121.5656 XXXY= -2.8752 XXXZ= 7.3541 YYYX= -0.7354 YYYZ= -0.5166 ZZZX= 0.3570 ZZZY= -0.2672 XXYY= -195.6499 XXZZ= -157.2688 YYZZ= -76.7820 XXYZ= 3.9151 YYXZ= 4.1273 ZZXY= 0.9958 N-N= 3.446801572883D+02 E-N=-1.414250597980D+03 KE= 3.097239442086D+02 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H14O1\AVANAARTSEN\28-Feb-201 9\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C6H14O\\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,1,1.54,2,109.47122063,3,180.,0\H,6,1.09,1,109.47 122063,2,180.,0\H,6,1.09,1,109.47122063,2,-60.,0\H,6,1.09,1,109.471220 63,2,60.,0\O,1,1.5,2,109.47122063,3,-60.,0\C,10,1.5,1,109.47122063,2,1 79.9999988,0\C,11,1.54,10,109.47122063,1,0.00000121,0\H,12,1.09,11,109 .47122063,10,60.,0\H,12,1.09,11,109.47122063,10,179.9999991,0\H,12,1.0 9,11,109.47122063,10,-60.,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,-60.0000008 5,0\H,16,1.09,11,109.47122063,12,59.99999915,0\H,11,1.09,12,109.471220 63,13,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=EM64L-G09RevD.01 \State=1-A\HF=-312.1138873\RMSD=3.397e-09\Dipole=-0.2905042,-0.444994, -0.3219098\Quadrupole=-0.3472502,-0.1169822,0.4642324,-0.3555294,-0.27 08665,-1.5953887\PG=C01 [X(C6H14O1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 1 minutes 23.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:07:29 2019.