Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324296/Gau-23715.inp" -scrdir="/scratch/webmo-13362/324296/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23716. 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; ------------------------ 1-fluoro-2-methylpropane ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 F 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 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.49 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 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 D1 120. D2 -120. D3 180. D4 -180. D5 -60. D6 60. D7 60. D8 -180. D9 -60. D10 60. D11 -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 9 0 1.404785 0.000000 2.036667 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 6 0 0.725963 -1.257405 -0.513333 11 1 0 0.725963 -1.257405 -1.603333 12 1 0 1.753625 -1.257405 -0.150000 13 1 0 0.212132 -2.147386 -0.150000 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 F 2.474153 1.490000 0.000000 4 H 2.163046 1.090000 2.119182 0.000000 5 H 2.163046 1.090000 2.119182 1.779963 0.000000 6 C 1.540000 2.514809 3.829269 2.740870 2.740870 7 H 2.163046 3.462461 4.627137 3.737486 3.737486 8 H 2.163046 2.740870 4.115110 3.080996 2.514809 9 H 2.163046 2.740870 4.115110 2.514809 3.080995 10 C 1.540000 2.514809 2.923075 3.462461 2.740870 11 H 2.163046 3.462461 3.910430 4.294772 3.737486 12 H 2.163046 2.740870 2.546422 3.737486 3.080996 13 H 2.163046 2.740870 3.288647 3.737486 2.514809 14 H 1.090000 2.163046 2.710326 2.488748 3.059760 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 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 H 2.740870 2.514809 3.080995 3.737486 1.090000 12 H 3.462461 3.737486 3.737486 4.294772 1.090000 13 H 2.740870 3.080995 2.514809 3.737486 1.090000 14 H 2.163046 2.488748 3.059760 2.488748 2.163046 11 12 13 14 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 H 2.488748 2.488748 3.059760 0.000000 Stoichiometry C4H9F Framework group C1[X(C4H9F)] Deg. of freedom 36 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 0.445150 -0.001061 -0.374422 2 6 0 -0.758473 -0.724453 0.257714 3 9 0 -2.015867 -0.020184 -0.120525 4 1 0 -0.795096 -1.752336 -0.103141 5 1 0 -0.653925 -0.723786 1.342689 6 6 0 1.744739 -0.728964 0.016510 7 1 0 2.596654 -0.216953 -0.430912 8 1 0 1.849286 -0.728296 1.101484 9 1 0 1.708115 -1.756846 -0.344345 10 6 0 0.496893 1.451176 0.135409 11 1 0 1.348808 1.963188 -0.312012 12 1 0 -0.422945 1.966380 -0.141289 13 1 0 0.601441 1.451844 1.220384 14 1 0 0.340603 -0.001729 -1.459397 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7444841 3.3280117 2.5661114 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.7202944485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 93 RedAO= T EigKep= 4.26D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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. Keep R1 ints in memory in canonical form, NReq=10515870. 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) = -257.678854620 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 93 NOA= 21 NOB= 21 NVA= 72 NVB= 72 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=11598867. 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= 5.04D-14 3.33D-08 XBig12= 3.20D+00 5.04D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.04D-14 3.33D-08 XBig12= 3.19D-03 1.25D-02. 3 vectors produced by pass 2 Test12= 5.04D-14 3.33D-08 XBig12= 3.20D-06 4.75D-04. 3 vectors produced by pass 3 Test12= 5.04D-14 3.33D-08 XBig12= 6.50D-09 2.66D-05. 3 vectors produced by pass 4 Test12= 5.04D-14 3.33D-08 XBig12= 2.03D-11 2.07D-06. 2 vectors produced by pass 5 Test12= 5.04D-14 3.33D-08 XBig12= 5.48D-14 8.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.9501 Anisotropy = 10.7019 XX= 164.0701 YX= -3.7221 ZX= -0.0259 XY= 3.0840 YY= 155.9811 ZY= -6.8379 XZ= -0.7521 YZ= -6.5075 ZZ= 150.7990 Eigenvalues: 146.2179 160.5477 164.0847 2 C Isotropic = 94.2992 Anisotropy = 87.5144 XX= 140.4752 YX= -25.9221 ZX= 16.2246 XY= -22.3388 YY= 80.3614 ZY= -19.3145 XZ= 8.9384 YZ= -17.8335 ZZ= 62.0611 Eigenvalues: 50.4468 79.8087 152.6422 3 F Isotropic = 378.8941 Anisotropy = 77.1161 XX= 424.2551 YX= -18.0933 ZX= 11.2428 XY= -6.9169 YY= 348.8364 ZY= -17.1703 XZ= 15.0396 YZ= -20.6528 ZZ= 363.5908 Eigenvalues: 335.8089 370.5685 430.3048 4 H Isotropic = 27.6484 Anisotropy = 3.5082 XX= 29.5236 YX= -0.5948 ZX= -0.2118 XY= 1.2550 YY= 29.7345 ZY= -0.0026 XZ= 1.0867 YZ= -1.2640 ZZ= 23.6870 Eigenvalues: 23.5842 29.3737 29.9872 5 H Isotropic = 28.1906 Anisotropy = 3.4911 XX= 29.8576 YX= -0.5780 ZX= 1.1260 XY= -0.9303 YY= 26.8340 ZY= -3.6331 XZ= -1.5465 YZ= -2.2348 ZZ= 27.8803 Eigenvalues: 24.2853 29.7685 30.5180 6 C Isotropic = 171.6648 Anisotropy = 28.9507 XX= 179.4151 YX= -14.2508 ZX= 1.5366 XY= -12.4014 YY= 174.2649 ZY= 0.3623 XZ= 6.8147 YZ= -2.9413 ZZ= 161.3145 Eigenvalues: 159.9456 164.0835 190.9653 7 H Isotropic = 31.2116 Anisotropy = 8.3523 XX= 35.8627 YX= 1.3059 ZX= -2.9853 XY= 0.0557 YY= 29.2709 ZY= -0.8462 XZ= -2.1813 YZ= -0.6156 ZZ= 28.5011 Eigenvalues: 27.5384 29.3165 36.7798 8 H Isotropic = 31.8991 Anisotropy = 7.0692 XX= 31.2253 YX= -1.0250 ZX= 2.7835 XY= -1.7487 YY= 29.5872 ZY= -1.5420 XZ= 2.2814 YZ= -0.9368 ZZ= 34.8848 Eigenvalues: 28.7868 30.2985 36.6119 9 H Isotropic = 31.5212 Anisotropy = 9.5005 XX= 30.2644 YX= -3.3737 ZX= -0.6214 XY= -2.2321 YY= 36.2029 ZY= 2.8973 XZ= 0.1237 YZ= 1.8243 ZZ= 28.0963 Eigenvalues: 27.3450 29.3637 37.8549 10 C Isotropic = 168.5426 Anisotropy = 27.9288 XX= 155.1892 YX= 2.2775 ZX= -0.2075 XY= 0.1605 YY= 184.6690 ZY= 5.3322 XZ= -3.1464 YZ= 9.2341 ZZ= 165.7697 Eigenvalues: 154.7199 163.7462 187.1618 11 H Isotropic = 31.3576 Anisotropy = 8.4053 XX= 31.1723 YX= 2.8497 ZX= -2.1653 XY= 3.8530 YY= 34.0473 ZY= -1.6533 XZ= -1.9198 YZ= -1.3453 ZZ= 28.8531 Eigenvalues: 27.6218 29.4899 36.9611 12 H Isotropic = 30.4189 Anisotropy = 8.2650 XX= 31.6415 YX= -2.5317 ZX= 1.6856 XY= -3.5283 YY= 33.5117 ZY= -0.7643 XZ= 0.9709 YZ= -0.5810 ZZ= 26.1035 Eigenvalues: 25.8014 29.5264 35.9289 13 H Isotropic = 31.7862 Anisotropy = 7.1168 XX= 29.1479 YX= 0.1993 ZX= 0.5218 XY= 0.0581 YY= 31.0395 ZY= 3.0997 XZ= 0.4753 YZ= 2.2783 ZZ= 35.1713 Eigenvalues: 29.0958 29.7322 36.5308 14 H Isotropic = 30.2255 Anisotropy = 6.9266 XX= 28.1017 YX= -0.1161 ZX= 0.7677 XY= -0.5827 YY= 27.9937 ZY= 0.6726 XZ= 1.2534 YZ= 1.1713 ZZ= 34.5811 Eigenvalues: 27.4352 28.3981 34.8433 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.65471 -10.25678 -10.19577 -10.18322 -10.17173 Alpha occ. eigenvalues -- -1.13296 -0.80927 -0.68729 -0.68342 -0.57152 Alpha occ. eigenvalues -- -0.48507 -0.46234 -0.45034 -0.42977 -0.39892 Alpha occ. eigenvalues -- -0.39022 -0.37293 -0.34542 -0.33883 -0.32381 Alpha occ. eigenvalues -- -0.31364 Alpha virt. eigenvalues -- 0.07401 0.09248 0.12328 0.14226 0.15298 Alpha virt. eigenvalues -- 0.16405 0.17173 0.17760 0.20082 0.21240 Alpha virt. eigenvalues -- 0.23008 0.24126 0.25021 0.50345 0.51016 Alpha virt. eigenvalues -- 0.52182 0.52627 0.54324 0.62621 0.64268 Alpha virt. eigenvalues -- 0.69049 0.70665 0.72241 0.74232 0.83577 Alpha virt. eigenvalues -- 0.86386 0.87067 0.89440 0.89845 0.90796 Alpha virt. eigenvalues -- 0.93286 0.93682 0.96805 0.98408 0.99035 Alpha virt. eigenvalues -- 1.15554 1.30940 1.33125 1.40121 1.42116 Alpha virt. eigenvalues -- 1.44046 1.45909 1.59163 1.62856 1.73002 Alpha virt. eigenvalues -- 1.77302 1.85380 1.86361 1.88023 1.90439 Alpha virt. eigenvalues -- 1.92275 1.98922 1.99642 2.05693 2.07462 Alpha virt. eigenvalues -- 2.12558 2.22071 2.23848 2.25619 2.29475 Alpha virt. eigenvalues -- 2.34103 2.46516 2.48049 2.50944 2.68612 Alpha virt. eigenvalues -- 2.73793 2.98980 4.08955 4.17044 4.28922 Alpha virt. eigenvalues -- 4.33622 4.55549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003310 0.357186 -0.027881 -0.044483 -0.040825 0.323865 2 C 0.357186 4.798414 0.235932 0.354051 0.347470 -0.038047 3 F -0.027881 0.235932 9.173071 -0.023784 -0.025000 0.001781 4 H -0.044483 0.354051 -0.023784 0.619767 -0.051631 0.000692 5 H -0.040825 0.347470 -0.025000 -0.051631 0.626060 -0.000849 6 C 0.323865 -0.038047 0.001781 0.000692 -0.000849 5.148251 7 H -0.024105 0.003917 -0.000024 -0.000223 -0.000206 0.371913 8 H -0.034955 -0.006916 -0.000009 -0.000562 0.006217 0.373837 9 H -0.034215 -0.003903 -0.000006 0.005118 -0.000544 0.370281 10 C 0.365759 -0.045177 -0.001617 0.006888 -0.012089 -0.054333 11 H -0.033325 0.005306 0.000104 -0.000168 -0.000065 -0.004200 12 H -0.032434 -0.005405 0.010186 0.000282 0.000181 0.005974 13 H -0.034838 -0.006617 -0.000379 -0.000079 0.006096 -0.006546 14 H 0.377779 -0.039422 0.000891 -0.006982 0.006646 -0.040903 7 8 9 10 11 12 1 C -0.024105 -0.034955 -0.034215 0.365759 -0.033325 -0.032434 2 C 0.003917 -0.006916 -0.003903 -0.045177 0.005306 -0.005405 3 F -0.000024 -0.000009 -0.000006 -0.001617 0.000104 0.010186 4 H -0.000223 -0.000562 0.005118 0.006888 -0.000168 0.000282 5 H -0.000206 0.006217 -0.000544 -0.012089 -0.000065 0.000181 6 C 0.371913 0.373837 0.370281 -0.054333 -0.004200 0.005974 7 H 0.552557 -0.028713 -0.027422 -0.004156 0.004280 -0.000061 8 H -0.028713 0.572135 -0.030669 -0.006512 -0.000239 -0.000011 9 H -0.027422 -0.030669 0.574492 0.005874 -0.000021 -0.000201 10 C -0.004156 -0.006512 0.005874 5.115200 0.372505 0.370257 11 H 0.004280 -0.000239 -0.000021 0.372505 0.575687 -0.027166 12 H -0.000061 -0.000011 -0.000201 0.370257 -0.027166 0.543835 13 H -0.000241 0.005742 -0.000026 0.373436 -0.030349 -0.028130 14 H -0.003418 0.005691 -0.003414 -0.046604 -0.003310 -0.002799 13 14 1 C -0.034838 0.377779 2 C -0.006617 -0.039422 3 F -0.000379 0.000891 4 H -0.000079 -0.006982 5 H 0.006096 0.006646 6 C -0.006546 -0.040903 7 H -0.000241 -0.003418 8 H 0.005742 0.005691 9 H -0.000026 -0.003414 10 C 0.373436 -0.046604 11 H -0.030349 -0.003310 12 H -0.028130 -0.002799 13 H 0.579188 0.005615 14 H 0.005615 0.606948 Mulliken charges: 1 1 C -0.120837 2 C 0.043213 3 F -0.343265 4 H 0.141114 5 H 0.138537 6 C -0.451716 7 H 0.155901 8 H 0.144965 9 H 0.144655 10 C -0.439430 11 H 0.140960 12 H 0.165492 13 H 0.137128 14 H 0.143283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022446 2 C 0.322864 3 F -0.343265 6 C -0.006196 10 C 0.004150 Electronic spatial extent (au): = 509.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8717 Y= -0.7689 Z= 0.3020 Tot= 2.0459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2333 YY= -30.9627 ZZ= -30.8974 XY= 0.6811 XZ= -0.7334 YZ= -0.3017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5355 YY= 1.7351 ZZ= 1.8003 XY= 0.6811 XZ= -0.7334 YZ= -0.3017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1500 YYY= -3.0392 ZZZ= -0.0299 XYY= -6.7532 XXY= 1.1832 XXZ= -0.7531 XZZ= -5.0790 YZZ= -0.4009 YYZ= -1.3861 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.4226 YYYY= -205.0481 ZZZZ= -65.4594 XXXY= 3.2557 XXXZ= -1.8884 YYYX= 0.2543 YYYZ= -0.0091 ZZZX= 2.3039 ZZZY= -0.4236 XXYY= -91.7421 XXZZ= -69.1228 YYZZ= -46.2377 XXYZ= -1.1843 YYXZ= -0.1258 ZZXY= 0.4798 N-N= 1.887202944485D+02 E-N=-9.801926233652D+02 KE= 2.553568743830D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C4H9F1\AVANAARTSEN\26-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-fluoro-2-methylpropane\ \0,1\C\C,1,1.54\F,2,1.49,1,109.47122063\H,2,1.09,1,109.47122063,3,120. ,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,179.999 9985,0\H,6,1.09,1,109.47122063,2,-179.9999991,0\H,6,1.09,1,109.4712206 3,2,-60.,0\H,6,1.09,1,109.47122063,2,60.,0\C,1,1.54,2,109.47122063,3,6 0.,0\H,10,1.09,1,109.47122063,2,-179.9999991,0\H,10,1.09,1,109.4712206 3,2,-60.,0\H,10,1.09,1,109.47122063,2,60.,0\H,1,1.09,2,109.47122063,3, -60.,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-257.6788546\RMSD=4.857e -09\Dipole=-0.70677,0.0199054,-0.3846697\Quadrupole=-0.7756583,1.06297 58,-0.2873175,-0.245784,-2.1634367,-0.3722695\PG=C01 [X(C4H9F1)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:32:00 2019.