Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609271/Gau-10731.inp" -scrdir="/scratch/webmo-5066/609271/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10732. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ------ C5H9Cl ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 Cl 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.76 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 0. D6 180. D7 -60. D8 60. D9 0. D10 180. D11 -60. D12 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -2.467306 0.000000 1.424500 9 17 0 -3.805047 0.000000 2.568201 10 1 0 -2.525047 0.889981 0.797843 11 1 0 -2.525047 -0.889981 0.797843 12 1 0 -1.133627 0.000000 3.284500 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 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 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 2.849000 2.470008 3.902768 4.099203 4.505377 9 Cl 4.590646 3.941519 5.145208 5.006082 5.802719 10 H 2.793650 2.778259 4.238921 4.567322 4.935118 11 H 2.793650 2.778259 4.238921 4.567322 4.602947 12 H 3.474630 2.080479 2.652782 2.270211 3.399861 13 H 1.090000 2.163046 3.566881 4.324332 3.898998 14 H 1.090000 2.163046 2.934438 3.898998 3.303401 15 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 4.505377 1.540000 0.000000 9 Cl 5.802719 2.697431 1.760000 0.000000 10 H 4.602947 2.163046 1.090000 2.358948 0.000000 11 H 4.935118 2.163046 1.090000 2.358948 1.779963 12 H 3.399861 1.090000 2.288733 2.765785 2.985227 13 H 3.898998 2.560027 2.295414 4.038286 2.093456 14 H 2.782839 3.169968 3.588258 5.295154 3.253169 15 H 3.303401 3.169968 3.588258 5.295154 3.708285 11 12 13 14 15 11 H 0.000000 12 H 2.985227 0.000000 13 H 2.093456 3.649372 0.000000 14 H 3.708285 4.100350 1.779963 0.000000 15 H 3.253169 4.100350 1.779963 1.779963 0.000000 Stoichiometry C5H9Cl Framework group CS[SG(C5H3Cl),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832360 2.120404 -0.000000 2 6 0 -0.501319 1.350404 -0.000000 3 6 0 -1.834999 2.120404 0.000000 4 1 0 -2.663485 1.412089 0.000000 5 1 0 -1.892739 2.747061 0.889981 6 1 0 -1.892739 2.747061 -0.889981 7 6 0 -0.501319 0.041404 0.000000 8 6 0 0.832360 -0.728596 -0.000000 9 17 0 0.510756 -2.458964 0.000000 10 1 0 1.403931 -0.465273 -0.889981 11 1 0 1.403931 -0.465273 0.889981 12 1 0 -1.445287 -0.503596 0.000000 13 1 0 1.660846 1.412089 -0.000000 14 1 0 0.890100 2.747061 -0.889981 15 1 0 0.890100 2.747061 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7970647 1.2240246 1.0580388 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 112 basis functions, 228 primitive gaussians, 112 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 275.0499190849 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 112 RedAO= T EigKep= 2.38D-03 NBF= 81 31 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 81 31 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=30480757. 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) = -656.125668051 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 112 NOA= 28 NOB= 28 NVA= 84 NVB= 84 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=30486617. 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.84D-14 3.33D-08 XBig12= 6.84D+00 9.02D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.84D-14 3.33D-08 XBig12= 7.55D-03 3.87D-02. 3 vectors produced by pass 2 Test12= 7.84D-14 3.33D-08 XBig12= 2.90D-05 3.37D-03. 3 vectors produced by pass 3 Test12= 7.84D-14 3.33D-08 XBig12= 5.84D-08 6.51D-05. 3 vectors produced by pass 4 Test12= 7.84D-14 3.33D-08 XBig12= 8.99D-11 3.59D-06. 3 vectors produced by pass 5 Test12= 7.84D-14 3.33D-08 XBig12= 1.65D-13 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 = 171.6114 Anisotropy = 19.2946 XX= 179.7492 YX= 5.0099 ZX= 0.0000 XY= 13.1502 YY= 167.0264 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.0586 Eigenvalues: 162.3011 168.0586 184.4745 2 C Isotropic = 62.0456 Anisotropy = 142.4484 XX= -37.9455 YX= 2.8438 ZX= -0.0000 XY= 0.3672 YY= 67.0711 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.0112 Eigenvalues: -37.9701 67.0957 157.0112 3 C Isotropic = 164.9013 Anisotropy = 37.3617 XX= 184.6182 YX= -9.4015 ZX= -0.0000 XY= -13.5951 YY= 164.3391 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 145.7465 Eigenvalues: 145.7465 159.1482 189.8091 4 H Isotropic = 30.7453 Anisotropy = 5.8785 XX= 34.2945 YX= 2.5642 ZX= -0.0000 XY= -0.1706 YY= 30.7917 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 27.1499 Eigenvalues: 27.1499 30.4218 34.6643 5 H Isotropic = 30.6818 Anisotropy = 7.2767 XX= 30.2675 YX= -2.1578 ZX= -1.6371 XY= -1.5660 YY= 30.9800 ZY= 3.6161 XZ= -1.4539 YZ= 3.4578 ZZ= 30.7979 Eigenvalues: 27.3333 29.1792 35.5330 6 H Isotropic = 30.6818 Anisotropy = 7.2767 XX= 30.2675 YX= -2.1578 ZX= 1.6371 XY= -1.5660 YY= 30.9800 ZY= -3.6161 XZ= 1.4539 YZ= -3.4578 ZZ= 30.7979 Eigenvalues: 27.3333 29.1792 35.5330 7 C Isotropic = 67.3563 Anisotropy = 64.4384 XX= -16.8388 YX= -10.0906 ZX= -0.0000 XY= -9.0823 YY= 109.5925 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 109.3152 Eigenvalues: -17.5615 109.3152 110.3152 8 C Isotropic = 146.2988 Anisotropy = 42.6455 XX= 137.4225 YX= 0.0522 ZX= 0.0000 XY= -0.2692 YY= 174.7288 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 126.7451 Eigenvalues: 126.7451 137.4222 174.7292 9 Cl Isotropic = 887.6757 Anisotropy = 297.0945 XX= 849.6188 YX= 27.8012 ZX= -0.0000 XY= 34.7598 YY= 1081.5948 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 731.8136 Eigenvalues: 731.8136 845.4749 1085.7387 10 H Isotropic = 28.4587 Anisotropy = 7.7959 XX= 26.3238 YX= 1.2568 ZX= -4.0563 XY= 0.6797 YY= 32.5359 ZY= -1.9516 XZ= -4.3998 YZ= -1.2514 ZZ= 26.5164 Eigenvalues: 22.1726 29.5475 33.6560 11 H Isotropic = 28.4587 Anisotropy = 7.7959 XX= 26.3238 YX= 1.2568 ZX= 4.0563 XY= 0.6797 YY= 32.5359 ZY= 1.9516 XZ= 4.3998 YZ= 1.2514 ZZ= 26.5164 Eigenvalues: 22.1726 29.5475 33.6560 12 H Isotropic = 26.9265 Anisotropy = 6.9979 XX= 26.1163 YX= -3.1136 ZX= 0.0000 XY= -1.1276 YY= 30.7706 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.8928 Eigenvalues: 23.8928 25.2950 31.5918 13 H Isotropic = 30.5226 Anisotropy = 6.1581 XX= 32.3589 YX= -2.2940 ZX= -0.0000 XY= 0.3316 YY= 34.2038 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 25.0052 Eigenvalues: 25.0052 31.9346 34.6280 14 H Isotropic = 31.0347 Anisotropy = 7.7739 XX= 29.8410 YX= 1.5752 ZX= -1.4903 XY= 0.9738 YY= 31.5791 ZY= -3.8531 XZ= -1.3421 YZ= -4.1815 ZZ= 31.6841 Eigenvalues: 27.6096 29.2772 36.2173 15 H Isotropic = 31.0347 Anisotropy = 7.7739 XX= 29.8410 YX= 1.5752 ZX= 1.4903 XY= 0.9738 YY= 31.5791 ZY= 3.8531 XZ= 1.3421 YZ= 4.1815 ZZ= 31.6841 Eigenvalues: 27.6096 29.2772 36.2173 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52939 -10.24386 -10.19530 -10.18917 -10.18516 Alpha occ. eigenvalues -- -10.18215 -9.44673 -7.21065 -7.20072 -7.20072 Alpha occ. eigenvalues -- -0.86366 -0.80955 -0.71086 -0.69982 -0.63487 Alpha occ. eigenvalues -- -0.52185 -0.46489 -0.46393 -0.44850 -0.43363 Alpha occ. eigenvalues -- -0.40027 -0.39931 -0.38478 -0.36899 -0.34065 Alpha occ. eigenvalues -- -0.29461 -0.28808 -0.24596 Alpha virt. eigenvalues -- 0.02549 0.04375 0.09901 0.10629 0.14297 Alpha virt. eigenvalues -- 0.15019 0.15575 0.16785 0.16860 0.18356 Alpha virt. eigenvalues -- 0.19338 0.21575 0.22399 0.29288 0.39171 Alpha virt. eigenvalues -- 0.42627 0.45482 0.46278 0.47977 0.49594 Alpha virt. eigenvalues -- 0.52477 0.54939 0.55341 0.55642 0.58517 Alpha virt. eigenvalues -- 0.62373 0.64387 0.69272 0.71999 0.72020 Alpha virt. eigenvalues -- 0.73975 0.76216 0.79585 0.83931 0.85599 Alpha virt. eigenvalues -- 0.86158 0.87480 0.89820 0.90440 0.91006 Alpha virt. eigenvalues -- 0.91325 0.93170 0.94020 0.97064 1.01323 Alpha virt. eigenvalues -- 1.01334 1.03701 1.10333 1.20486 1.24809 Alpha virt. eigenvalues -- 1.29342 1.40215 1.43330 1.45387 1.49597 Alpha virt. eigenvalues -- 1.55029 1.76024 1.80431 1.82484 1.86649 Alpha virt. eigenvalues -- 1.89679 1.95698 1.99604 2.07076 2.11110 Alpha virt. eigenvalues -- 2.14453 2.19014 2.21353 2.23483 2.29388 Alpha virt. eigenvalues -- 2.35847 2.40146 2.41832 2.49221 2.50082 Alpha virt. eigenvalues -- 2.67828 2.89743 2.97925 4.08296 4.13809 Alpha virt. eigenvalues -- 4.24278 4.28366 4.34822 4.51549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176065 0.378267 -0.072297 0.004345 -0.000415 -0.000415 2 C 0.378267 4.640765 0.371973 -0.029471 -0.031585 -0.031585 3 C -0.072297 0.371973 5.148729 0.367839 0.364796 0.364796 4 H 0.004345 -0.029471 0.367839 0.550451 -0.026810 -0.026810 5 H -0.000415 -0.031585 0.364796 -0.026810 0.571210 -0.034131 6 H -0.000415 -0.031585 0.364796 -0.026810 -0.034131 0.571210 7 C -0.054258 0.681141 -0.036267 -0.005275 -0.000944 -0.000944 8 C -0.020284 -0.025686 0.006825 0.000032 -0.000187 -0.000187 9 Cl 0.000801 0.007211 -0.000240 -0.000003 0.000004 0.000004 10 H -0.001549 -0.006890 -0.000144 0.000003 -0.000015 0.000048 11 H -0.001549 -0.006890 -0.000144 0.000003 0.000048 -0.000015 12 H 0.007389 -0.032836 -0.016732 0.008424 0.000310 0.000310 13 H 0.364984 -0.024043 0.004500 -0.000161 -0.000066 -0.000066 14 H 0.365609 -0.030796 -0.001158 -0.000073 -0.000543 0.003288 15 H 0.365609 -0.030796 -0.001158 -0.000073 0.003288 -0.000543 7 8 9 10 11 12 1 C -0.054258 -0.020284 0.000801 -0.001549 -0.001549 0.007389 2 C 0.681141 -0.025686 0.007211 -0.006890 -0.006890 -0.032836 3 C -0.036267 0.006825 -0.000240 -0.000144 -0.000144 -0.016732 4 H -0.005275 0.000032 -0.000003 0.000003 0.000003 0.008424 5 H -0.000944 -0.000187 0.000004 -0.000015 0.000048 0.000310 6 H -0.000944 -0.000187 0.000004 0.000048 -0.000015 0.000310 7 C 5.022810 0.321487 -0.052448 -0.034494 -0.034494 0.367404 8 C 0.321487 5.241197 0.215955 0.368650 0.368650 -0.058995 9 Cl -0.052448 0.215955 16.990502 -0.045421 -0.045421 -0.001583 10 H -0.034494 0.368650 -0.045421 0.554083 -0.040453 0.002726 11 H -0.034494 0.368650 -0.045421 -0.040453 0.554083 0.002726 12 H 0.367404 -0.058995 -0.001583 0.002726 0.002726 0.574900 13 H -0.019339 0.009890 0.000354 0.000398 0.000398 0.000014 14 H 0.000617 0.000211 -0.000015 0.000879 -0.000209 -0.000171 15 H 0.000617 0.000211 -0.000015 -0.000209 0.000879 -0.000171 13 14 15 1 C 0.364984 0.365609 0.365609 2 C -0.024043 -0.030796 -0.030796 3 C 0.004500 -0.001158 -0.001158 4 H -0.000161 -0.000073 -0.000073 5 H -0.000066 -0.000543 0.003288 6 H -0.000066 0.003288 -0.000543 7 C -0.019339 0.000617 0.000617 8 C 0.009890 0.000211 0.000211 9 Cl 0.000354 -0.000015 -0.000015 10 H 0.000398 0.000879 -0.000209 11 H 0.000398 -0.000209 0.000879 12 H 0.000014 -0.000171 -0.000171 13 H 0.564378 -0.027536 -0.027536 14 H -0.027536 0.559409 -0.030974 15 H -0.027536 -0.030974 0.559409 Mulliken charges: 1 1 C -0.512302 2 C 0.171221 3 C -0.501319 4 H 0.157578 5 H 0.155039 6 H 0.155039 7 C -0.155612 8 C -0.427771 9 Cl -0.069685 10 H 0.202386 11 H 0.202386 12 H 0.146283 13 H 0.153832 14 H 0.161462 15 H 0.161462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035546 2 C 0.171221 3 C -0.033662 7 C -0.009328 8 C -0.023000 9 Cl -0.069685 Electronic spatial extent (au): = 1069.1916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2087 Y= 2.5113 Z= -0.0000 Tot= 2.5199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9345 YY= -48.0007 ZZ= -45.0444 XY= 0.9661 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3920 YY= -2.6741 ZZ= 0.2821 XY= 0.9661 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8680 YYY= 4.8841 ZZZ= -0.0000 XYY= -4.1674 XXY= -2.6580 XXZ= 0.0000 XZZ= 2.4409 YZZ= -0.7162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.3957 YYYY= -1008.1217 ZZZZ= -66.7991 XXXY= 119.6914 XXXZ= -0.0000 YYYX= 126.2257 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -233.3248 XXZZ= -66.6827 YYZZ= -176.2573 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 38.4427 N-N= 2.750499190849D+02 E-N=-2.096591775255D+03 KE= 6.528641705760D+02 Symmetry A' KE= 5.989647299148D+02 Symmetry A" KE= 5.389944066125D+01 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C5H9Cl1\AVANAARTSEN\11-Mar-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C5H9Cl\\0,1\C\C,1,1.54\ C,2,1.54,1,120.\H,3,1.09,2,109.47122063,1,180.,0\H,3,1.09,2,109.471220 63,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\C,2,1.309,1,120.,3,180.,0\ C,7,1.54,2,120.,1,0.,0\Cl,8,1.76,7,109.47122063,2,180.,0\H,8,1.09,7,10 9.47122063,2,-60.,0\H,8,1.09,7,109.47122063,2,60.,0\H,7,1.09,8,120.,9, 0.,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=ES64L-G16RevB.01\State=1-A'\ HF=-656.1256681\RMSD=5.173e-09\Dipole=0.8145971,0.,-0.5651128\Quadrupo le=-1.6685253,0.2097576,1.4587677,0.,1.2718451,0.\PG=CS [SG(C5H3Cl1),X (H6)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 21:54:33 2019.